============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. HIS 5 0.900 -26.539 75.772 99.058 -99.200 -91.000 TYR 30 0.840 -17.860 52.704 111.486 -99.200 -91.000 TYR 33 0.840 -12.886 53.094 120.000 -99.200 -91.000 PHE 44 1.000 -22.614 44.220 111.908 -99.200 -91.000 TYR 49 0.840 -22.493 47.706 123.873 -99.200 -91.000 TRP 52 1.040 -27.647 50.649 117.571 -99.200 -91.000 TRP6 52 1.020 -27.804 48.303 117.296 -99.200 -91.000 PHE 65 1.000 -25.197 43.916 120.385 -99.200 -91.000 PHE 68 1.000 -32.654 41.956 122.013 -99.200 -91.000 HIS 72 0.900 -34.684 39.134 120.586 -99.200 -91.000 HIS 91 0.900 -33.018 44.875 93.231 -99.200 -91.000 HIS 107 0.900 -41.611 46.298 117.590 -99.200 -91.000 PHE 129 1.000 -32.349 43.038 105.886 -99.200 -91.000 TYR 135 0.840 -38.019 31.991 102.373 -99.200 -91.000 TYR 154 0.840 -24.928 40.072 111.418 -99.200 -91.000 PHE 158 1.000 -26.427 37.952 106.326 -99.200 -91.000 TRP 160 1.040 -26.783 27.394 109.676 -99.200 -91.000 TRP6 160 1.020 -26.185 25.182 109.059 -99.200 -91.000 PHE 163 1.000 -23.902 30.855 100.390 -99.200 -91.000 PHE 175 1.000 -21.544 38.274 105.570 -99.200 -91.000 TYR 182 0.840 -20.895 47.565 101.991 -99.200 -91.000 HIS 185 0.900 -18.876 56.852 104.441 -99.200 -91.000 PHE 187 1.000 -26.045 64.031 108.855 -99.200 -91.000 PHE 192 1.000 -30.479 64.839 104.830 -99.200 -91.000 HIS 205 0.900 -39.537 48.328 112.674 -99.200 -91.000 HIS 220 0.900 -26.586 55.240 99.335 -99.200 -91.000 HIS 229 0.900 -26.230 42.521 87.699 -99.200 -91.000 PHE 231 1.000 -15.356 43.624 87.787 -99.200 -91.000 TRP 252 1.040 -18.422 47.308 80.122 -99.200 -91.000 TRP6 252 1.020 -18.557 48.962 81.815 -99.200 -91.000 PHE 266 1.000 -13.821 52.275 89.275 -99.200 -91.000 HIS 268 0.900 -18.123 58.661 99.204 -99.200 -91.000 TYR 271 0.840 -14.327 58.523 102.045 -99.200 -91.000 HIS 291 0.900 -11.752 29.977 101.332 -99.200 -91.000 TYR 292 0.840 -14.593 31.119 98.127 -99.200 -91.000 TYR 301 0.840 -10.774 45.019 92.198 -99.200 -91.000 TYR 320 0.840 -13.528 48.115 90.921 -99.200 -91.000 TYR 326 0.840 -20.831 41.270 100.230 -99.200 -91.000 PHE 331 1.000 -23.839 36.046 100.455 -99.200 -91.000 PHE 336 1.000 -22.965 40.530 94.910 -99.200 -91.000 PHE 340 1.000 -24.160 49.858 101.808 -99.200 -91.000 TRP 348 1.040 -29.595 53.224 106.839 -99.200 -91.000 TRP6 348 1.020 -30.544 51.417 105.654 -99.200 -91.000 HIS 351 0.900 -26.217 58.942 111.330 -99.200 -91.000 TYR 368 0.840 -43.524 78.070 89.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a59A1 GLU 2 HA -0.00 -0.05 0.20 -0.75 4.29 3.68 1a59A1 GLU 2 HB2 -0.01 -0.05 0.03 -0.04 2.09 2.01 1a59A1 GLU 2 HB3 -0.01 0.10 -0.01 -0.04 1.99 2.03 1a59A1 GLU 2 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.31 1a59A1 GLU 2 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.29 1a59A1 PRO 3 HA -0.01 0.09 0.55 -0.51 4.44 4.57 1a59A1 PRO 3 HB2 -0.00 0.06 -0.03 -0.04 2.28 2.27 1a59A1 PRO 3 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 1a59A1 PRO 3 HG2 -0.01 -0.01 -0.11 -0.04 2.03 1.86 1a59A1 PRO 3 HG3 0.01 0.01 -0.02 -0.04 2.03 1.99 1a59A1 PRO 3 HD2 -0.00 0.07 0.16 -0.04 3.68 3.87 1a59A1 PRO 3 HD3 0.01 0.11 0.10 -0.04 3.65 3.82 1a59A1 THR 4 H -0.03 0.11 0.11 -0.55 8.28 7.92 1a59A1 THR 4 HA -0.11 0.13 0.71 -0.75 4.39 4.37 1a59A1 THR 4 HB -0.12 -0.04 0.11 -0.04 4.32 4.23 1a59A1 THR 4 HG23 -0.38 0.01 -0.14 -0.04 1.22 0.66 1a59A1 ILE 5 H -0.14 0.19 0.12 -0.55 8.25 7.87 1a59A1 ILE 5 HA -0.09 0.09 0.63 -0.75 4.18 4.06 1a59A1 ILE 5 HB -0.07 0.01 0.13 -0.04 1.89 1.93 1a59A1 ILE 5 HG12 -0.03 -0.02 -0.08 -0.04 1.49 1.33 1a59A1 ILE 5 HG13 -0.05 0.12 -0.08 -0.04 1.21 1.16 1a59A1 ILE 5 HG23 -0.02 -0.04 -0.09 -0.04 0.93 0.74 1a59A1 ILE 5 HD13 -0.02 0.00 -0.01 -0.04 0.88 0.81 1a59A1 HIS 6 H 0.03 0.19 0.04 -0.55 8.41 8.12 1a59A1 HIS 6 HA -0.01 0.27 0.89 -0.75 4.63 5.03 1a59A1 HIS 6 HB2 -0.00 -0.01 0.15 -0.04 3.26 3.36 1a59A1 HIS 6 HB3 -0.01 -0.05 0.06 -0.04 3.20 3.15 1a59A1 HIS 6 HD2 0.00 0.02 -0.05 -0.04 6.97 6.90 1a59A1 HIS 6 HE1 -0.00 0.00 -0.09 -0.04 7.75 7.62 1a59A1 LYS 7 H 0.01 0.25 -0.18 -0.55 8.42 7.96 1a59A1 LYS 7 HA 0.02 0.01 0.42 -0.75 4.32 4.01 1a59A1 LYS 7 HB2 0.01 0.05 0.12 -0.04 1.87 2.00 1a59A1 LYS 7 HB3 0.01 0.04 -0.06 -0.04 1.79 1.74 1a59A1 LYS 7 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.39 1a59A1 LYS 7 HG3 -0.00 0.05 0.01 -0.04 1.46 1.48 1a59A1 LYS 7 HD2 0.01 -0.06 0.05 -0.04 1.69 1.64 1a59A1 LYS 7 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1a59A1 LYS 7 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 1a59A1 LYS 7 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 1a59A1 GLY 8 H 0.01 0.15 0.21 -0.55 8.43 8.26 1a59A1 GLY 8 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 1a59A1 GLY 8 HA3 -0.01 0.08 0.47 -0.51 4.01 4.04 1a59A1 LEU 9 H 0.02 0.51 -0.34 -0.55 8.37 8.01 1a59A1 LEU 9 HA -0.01 0.08 0.21 -0.75 4.35 3.87 1a59A1 LEU 9 HB2 -0.14 0.11 -0.02 -0.04 1.64 1.54 1a59A1 LEU 9 HB3 -0.13 -0.02 0.17 -0.04 1.64 1.62 1a59A1 LEU 9 HG -0.02 -0.09 -0.14 -0.04 1.64 1.34 1a59A1 LEU 9 HD13 -0.13 -0.00 -0.04 -0.04 0.93 0.71 1a59A1 LEU 9 HD23 0.01 0.04 0.04 -0.04 0.89 0.94 1a59A1 ALA 10 H 0.01 0.27 -0.50 -0.55 8.40 7.64 1a59A1 ALA 10 HA -0.03 0.01 0.41 -0.75 4.34 3.98 1a59A1 ALA 10 HB3 0.01 0.01 0.04 -0.04 1.41 1.44 1a59A1 GLY 11 H -0.03 0.14 0.20 -0.55 8.43 8.19 1a59A1 GLY 11 HA2 -0.03 -0.03 0.33 -0.51 4.01 3.77 1a59A1 GLY 11 HA3 -0.01 0.09 0.45 -0.51 4.01 4.03 1a59A1 VAL 12 H -0.08 0.44 -0.47 -0.55 8.24 7.58 1a59A1 VAL 12 HA -0.13 0.11 0.69 -0.75 4.13 4.04 1a59A1 VAL 12 HB -0.14 0.08 0.04 -0.04 2.12 2.06 1a59A1 VAL 12 HG13 -0.14 -0.01 -0.26 -0.04 0.97 0.52 1a59A1 VAL 12 HG23 -0.37 0.02 -0.25 -0.04 0.95 0.31 1a59A1 THR 13 H -0.06 0.21 0.12 -0.55 8.28 8.00 1a59A1 THR 13 HA -0.01 0.03 0.69 -0.75 4.39 4.35 1a59A1 THR 13 HB -0.01 0.02 0.19 -0.04 4.32 4.47 1a59A1 THR 13 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.13 1a59A1 ALA 14 H 0.12 0.17 0.17 -0.55 8.40 8.32 1a59A1 ALA 14 HA 0.08 0.13 0.58 -0.75 4.34 4.37 1a59A1 ALA 14 HB3 0.16 -0.00 0.06 -0.04 1.41 1.58 1a59A1 ASP 15 H 0.29 0.16 0.02 -0.55 8.40 8.32 1a59A1 ASP 15 HA 0.14 0.12 0.36 -0.75 4.63 4.49 1a59A1 ASP 15 HB2 0.26 0.04 -0.46 -0.04 2.71 2.51 1a59A1 ASP 15 HB3 0.51 0.04 -0.08 -0.04 2.70 3.12 1a59A1 VAL 16 H 0.13 0.22 0.17 -0.55 8.24 8.21 1a59A1 VAL 16 HA 0.00 0.11 0.75 -0.75 4.13 4.24 1a59A1 VAL 16 HB 0.04 0.01 0.05 -0.04 2.12 2.18 1a59A1 VAL 16 HG13 0.04 0.01 -0.10 -0.04 0.97 0.89 1a59A1 VAL 16 HG23 0.00 -0.00 0.04 -0.04 0.95 0.96 1a59A1 THR 17 H -0.03 0.28 0.19 -0.55 8.28 8.17 1a59A1 THR 17 HA 0.05 0.17 0.44 -0.75 4.39 4.30 1a59A1 THR 17 HB 0.08 0.17 -0.09 -0.04 4.32 4.44 1a59A1 THR 17 HG23 -0.13 -0.02 -0.01 -0.04 1.22 1.02 1a59A1 ALA 18 H -0.02 0.22 0.13 -0.55 8.40 8.19 1a59A1 ALA 18 HA -0.02 0.19 0.78 -0.75 4.34 4.53 1a59A1 ALA 18 HB3 -0.01 0.04 0.05 -0.04 1.41 1.44 1a59A1 ILE 19 H -0.06 -0.01 -0.05 -0.55 8.25 7.58 1a59A1 ILE 19 HA -0.05 0.23 0.60 -0.75 4.18 4.21 1a59A1 ILE 19 HB -0.21 -0.08 0.09 -0.04 1.89 1.65 1a59A1 ILE 19 HG12 -0.13 0.19 -0.02 -0.04 1.49 1.49 1a59A1 ILE 19 HG13 -0.15 -0.20 0.05 -0.04 1.21 0.86 1a59A1 ILE 19 HG23 -0.12 0.03 -0.03 -0.04 0.93 0.77 1a59A1 ILE 19 HD13 -0.59 0.04 -0.17 -0.04 0.88 0.12 1a59A1 SER 20 H 0.01 0.19 0.02 -0.55 8.46 8.13 1a59A1 SER 20 HA 0.09 0.19 0.68 -0.75 4.49 4.70 1a59A1 SER 20 HB2 0.24 0.14 0.05 -0.04 3.95 4.34 1a59A1 SER 20 HB3 0.13 0.06 -0.22 -0.04 3.93 3.86 1a59A1 LYS 21 H 0.07 0.36 0.23 -0.55 8.42 8.52 1a59A1 LYS 21 HA -0.04 0.19 0.90 -0.75 4.32 4.62 1a59A1 LYS 21 HB2 -0.01 0.08 -0.09 -0.04 1.87 1.80 1a59A1 LYS 21 HB3 0.01 -0.09 0.08 -0.04 1.79 1.74 1a59A1 LYS 21 HG2 -0.01 -0.04 -0.35 -0.04 1.46 1.01 1a59A1 LYS 21 HG3 -0.03 0.06 -0.03 -0.04 1.46 1.42 1a59A1 LYS 21 HD2 -0.02 0.05 -0.07 -0.04 1.69 1.61 1a59A1 LYS 21 HD3 -0.01 -0.04 -0.11 -0.04 1.68 1.49 1a59A1 LYS 21 HE2 -0.01 -0.05 -0.12 -0.04 2.99 2.76 1a59A1 LYS 21 HE3 -0.02 0.04 -0.05 -0.04 2.99 2.92 1a59A1 VAL 22 H -0.09 0.24 0.09 -0.55 8.24 7.94 1a59A1 VAL 22 HA 0.01 0.25 0.98 -0.75 4.13 4.62 1a59A1 VAL 22 HB -0.23 0.02 0.10 -0.04 2.12 1.98 1a59A1 VAL 22 HG13 -0.42 -0.01 -0.17 -0.04 0.97 0.33 1a59A1 VAL 22 HG23 -0.38 0.01 -0.22 -0.04 0.95 0.32 1a59A1 ASN 23 H 0.09 0.76 0.22 -0.55 8.53 9.06 1a59A1 ASN 23 HA -0.00 0.20 1.03 -0.75 4.76 5.24 1a59A1 ASN 23 HB2 0.02 0.07 -0.15 -0.04 2.88 2.78 1a59A1 ASN 23 HB3 0.05 -0.08 0.09 -0.04 2.79 2.80 1a59A1 ASN 23 HD21 0.00 0.05 -0.02 -0.04 7.03 7.03 1a59A1 ASN 23 HD22 -0.00 0.05 -0.06 -0.04 7.74 7.69 1a59A1 SER 24 H 0.01 0.27 0.11 -0.55 8.46 8.31 1a59A1 SER 24 HA 0.27 0.03 0.44 -0.75 4.49 4.48 1a59A1 SER 24 HB2 0.02 0.18 0.03 -0.04 3.95 4.13 1a59A1 SER 24 HB3 0.03 0.01 0.17 -0.04 3.93 4.10 1a59A1 ASP 25 H 0.04 0.09 -0.00 -0.55 8.40 7.98 1a59A1 ASP 25 HA 0.03 0.12 0.38 -0.75 4.63 4.40 1a59A1 ASP 25 HB2 0.02 -0.08 0.08 -0.04 2.71 2.68 1a59A1 ASP 25 HB3 0.01 0.08 -0.02 -0.04 2.70 2.74 1a59A1 THR 26 H 0.04 -0.02 -0.33 -0.55 8.28 7.42 1a59A1 THR 26 HA 0.01 0.29 0.78 -0.75 4.39 4.72 1a59A1 THR 26 HB 0.00 0.04 0.09 -0.04 4.32 4.41 1a59A1 THR 26 HG23 0.01 0.00 -0.10 -0.04 1.22 1.08 1a59A1 ASN 27 H 0.06 0.30 -0.36 -0.55 8.53 7.98 1a59A1 ASN 27 HA -0.02 0.00 0.32 -0.75 4.76 4.31 1a59A1 ASN 27 HB2 -0.06 0.12 -0.13 -0.04 2.88 2.77 1a59A1 ASN 27 HB3 -0.16 -0.12 -0.07 -0.04 2.79 2.40 1a59A1 ASN 27 HD21 -0.04 0.45 -0.10 -0.04 7.03 7.29 1a59A1 ASN 27 HD22 -0.08 -0.10 -0.14 -0.04 7.74 7.38 1a59A1 SER 28 H 0.09 0.27 -0.07 -0.55 8.46 8.21 1a59A1 SER 28 HA -0.00 0.23 1.07 -0.75 4.49 5.03 1a59A1 SER 28 HB2 0.01 -0.04 -0.02 -0.04 3.95 3.86 1a59A1 SER 28 HB3 0.00 0.19 -0.12 -0.04 3.93 3.96 1a59A1 LEU 29 H 0.00 0.21 0.17 -0.55 8.37 8.21 1a59A1 LEU 29 HA 0.09 0.38 0.92 -0.75 4.35 4.98 1a59A1 LEU 29 HB2 0.24 -0.02 -0.09 -0.04 1.64 1.74 1a59A1 LEU 29 HB3 0.00 -0.07 0.08 -0.04 1.64 1.61 1a59A1 LEU 29 HG -0.12 -0.03 -0.32 -0.04 1.64 1.14 1a59A1 LEU 29 HD13 0.32 0.02 -0.11 -0.04 0.93 1.12 1a59A1 LEU 29 HD23 0.18 0.02 -0.02 -0.04 0.89 1.03 1a59A1 LEU 30 H 0.06 0.46 0.24 -0.55 8.37 8.58 1a59A1 LEU 30 HA 0.01 0.25 0.68 -0.75 4.35 4.53 1a59A1 LEU 30 HB2 0.04 -0.12 0.02 -0.04 1.64 1.53 1a59A1 LEU 30 HB3 0.02 -0.01 -0.36 -0.04 1.64 1.25 1a59A1 LEU 30 HG 0.01 -0.04 -0.17 -0.04 1.64 1.40 1a59A1 LEU 30 HD13 -0.02 0.03 -0.09 -0.04 0.93 0.81 1a59A1 LEU 30 HD23 -0.01 0.06 -0.29 -0.04 0.89 0.61 1a59A1 TYR 31 H 0.14 0.88 0.11 -0.55 8.29 8.87 1a59A1 TYR 31 HA 0.04 0.18 0.89 -0.75 4.56 4.92 1a59A1 TYR 31 HB2 0.07 0.03 0.14 -0.04 3.06 3.26 1a59A1 TYR 31 HB3 0.04 0.06 -0.01 -0.04 2.98 3.02 1a59A1 TYR 31 HD2 0.03 0.02 -0.17 -0.04 7.15 6.99 1a59A1 TYR 31 HE2 0.08 0.17 -0.02 -0.04 6.85 7.04 1a59A1 ARG 32 H 0.10 0.63 0.11 -0.55 8.46 8.74 1a59A1 ARG 32 HA 0.01 0.16 0.30 -0.75 4.34 4.06 1a59A1 ARG 32 HB2 0.12 0.00 -0.04 -0.04 1.90 1.94 1a59A1 ARG 32 HB3 0.03 0.08 0.15 -0.04 1.80 2.01 1a59A1 ARG 32 HG2 0.02 0.18 0.09 -0.04 1.67 1.92 1a59A1 ARG 32 HG3 0.03 -0.09 -0.38 -0.04 1.67 1.19 1a59A1 ARG 32 HD2 -0.04 0.11 0.12 -0.04 3.22 3.37 1a59A1 ARG 32 HD3 0.01 -0.07 0.07 -0.04 3.22 3.19 1a59A1 GLY 33 H 0.01 -0.01 -0.46 -0.55 8.43 7.42 1a59A1 GLY 33 HA2 -0.09 -0.04 0.21 -0.51 4.01 3.58 1a59A1 GLY 33 HA3 -0.24 0.21 0.49 -0.51 4.01 3.96 1a59A1 TYR 34 H 0.08 0.62 -0.48 -0.55 8.29 7.96 1a59A1 TYR 34 HA -0.01 0.20 0.74 -0.75 4.56 4.74 1a59A1 TYR 34 HB2 0.03 0.05 0.05 -0.04 3.06 3.14 1a59A1 TYR 34 HB3 -0.01 -0.02 -0.07 -0.04 2.98 2.84 1a59A1 TYR 34 HD2 0.01 0.08 -0.03 -0.04 7.15 7.17 1a59A1 TYR 34 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 1a59A1 PRO 35 HA -0.03 0.22 0.54 -0.51 4.44 4.65 1a59A1 PRO 35 HB2 -0.01 -0.15 0.16 -0.04 2.28 2.24 1a59A1 PRO 35 HB3 -0.02 0.05 0.14 -0.04 2.02 2.15 1a59A1 PRO 35 HG2 0.01 0.07 0.11 -0.04 2.03 2.18 1a59A1 PRO 35 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 1a59A1 PRO 35 HD2 0.11 0.06 0.22 -0.04 3.68 4.03 1a59A1 PRO 35 HD3 0.06 0.34 0.34 -0.04 3.65 4.34 1a59A1 VAL 36 H -0.17 0.62 0.39 -0.55 8.24 8.53 1a59A1 VAL 36 HA -0.31 0.08 0.36 -0.75 4.13 3.50 1a59A1 VAL 36 HB -0.55 0.07 0.09 -0.04 2.12 1.68 1a59A1 VAL 36 HG13 -0.16 -0.01 -0.04 -0.04 0.97 0.72 1a59A1 VAL 36 HG23 -0.40 0.01 -0.05 -0.04 0.95 0.47 1a59A1 GLN 37 H -0.10 0.12 -0.16 -0.55 8.47 7.78 1a59A1 GLN 37 HA -0.09 0.08 0.42 -0.75 4.36 4.01 1a59A1 GLN 37 HB2 -0.05 -0.00 0.03 -0.04 2.15 2.08 1a59A1 GLN 37 HB3 -0.06 0.05 0.03 -0.04 2.02 2.00 1a59A1 GLN 37 HG2 -0.07 0.07 0.07 -0.04 2.40 2.43 1a59A1 GLN 37 HG3 -0.09 0.03 0.09 -0.04 2.39 2.38 1a59A1 GLN 37 HE21 -0.07 -0.17 0.19 -0.04 6.97 6.89 1a59A1 GLN 37 HE22 -0.10 0.24 0.12 -0.04 7.69 7.91 1a59A1 GLU 38 H -0.05 0.18 -0.22 -0.55 8.60 7.97 1a59A1 GLU 38 HA -0.03 0.08 0.46 -0.75 4.29 4.05 1a59A1 GLU 38 HB2 0.00 0.16 0.09 -0.04 2.09 2.31 1a59A1 GLU 38 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.94 1a59A1 GLU 38 HG2 -0.01 0.02 0.00 -0.04 2.34 2.31 1a59A1 GLU 38 HG3 -0.02 -0.10 0.03 -0.04 2.34 2.22 1a59A1 LEU 39 H -0.06 0.36 -0.19 -0.55 8.37 7.94 1a59A1 LEU 39 HA -0.07 0.05 0.40 -0.75 4.35 3.97 1a59A1 LEU 39 HB2 -0.07 0.07 0.06 -0.04 1.64 1.66 1a59A1 LEU 39 HB3 -0.01 -0.04 -0.06 -0.04 1.64 1.48 1a59A1 LEU 39 HG -0.02 0.05 -0.17 -0.04 1.64 1.47 1a59A1 LEU 39 HD13 0.08 0.00 -0.09 -0.04 0.93 0.89 1a59A1 LEU 39 HD23 -0.18 -0.01 -0.08 -0.04 0.89 0.58 1a59A1 ALA 40 H -0.07 0.55 -0.17 -0.55 8.40 8.17 1a59A1 ALA 40 HA -0.02 0.02 0.38 -0.75 4.34 3.97 1a59A1 ALA 40 HB3 -0.07 -0.00 0.09 -0.04 1.41 1.39 1a59A1 ALA 41 H -0.04 0.27 -0.37 -0.55 8.40 7.71 1a59A1 ALA 41 HA -0.03 0.05 0.51 -0.75 4.34 4.11 1a59A1 ALA 41 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.42 1a59A1 LYS 42 H -0.03 0.28 -0.22 -0.55 8.42 7.90 1a59A1 LYS 42 HA -0.02 0.18 0.68 -0.75 4.32 4.41 1a59A1 LYS 42 HB2 -0.03 -0.07 0.20 -0.04 1.87 1.92 1a59A1 LYS 42 HB3 -0.02 0.05 -0.07 -0.04 1.79 1.70 1a59A1 LYS 42 HG2 -0.04 0.14 -0.01 -0.04 1.46 1.52 1a59A1 LYS 42 HG3 -0.05 -0.03 -0.04 -0.04 1.46 1.30 1a59A1 LYS 42 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1a59A1 LYS 42 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.55 1a59A1 LYS 42 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1a59A1 LYS 42 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1a59A1 CYS 43 H -0.02 0.49 0.06 -0.55 8.50 8.49 1a59A1 CYS 43 HA -0.03 0.13 0.99 -0.75 4.58 4.92 1a59A1 CYS 43 HB2 -0.03 0.23 0.09 -0.04 2.97 3.21 1a59A1 CYS 43 HB3 -0.04 -0.08 0.08 -0.04 2.97 2.89 1a59A1 SER 44 H 0.00 0.07 0.19 -0.55 8.46 8.17 1a59A1 SER 44 HA 0.10 0.25 0.77 -0.75 4.49 4.85 1a59A1 SER 44 HB2 0.13 -0.09 0.19 -0.04 3.95 4.14 1a59A1 SER 44 HB3 0.07 0.15 0.10 -0.04 3.93 4.21 1a59A1 PHE 45 H 0.26 0.17 0.18 -0.55 8.34 8.39 1a59A1 PHE 45 HA -0.03 0.16 0.42 -0.75 4.62 4.42 1a59A1 PHE 45 HB2 0.02 0.13 0.15 -0.04 3.15 3.42 1a59A1 PHE 45 HB3 0.02 -0.11 0.15 -0.04 3.06 3.07 1a59A1 PHE 45 HD2 -0.53 -0.05 -0.10 -0.04 7.28 6.55 1a59A1 PHE 45 HE2 -0.46 0.10 -0.03 -0.04 7.38 6.95 1a59A1 PHE 45 HZ -0.17 0.18 0.14 -0.04 7.32 7.43 1a59A1 GLU 46 H 0.11 0.03 -0.12 -0.55 8.60 8.07 1a59A1 GLU 46 HA -0.03 0.14 0.35 -0.75 4.29 3.99 1a59A1 GLU 46 HB2 0.13 -0.05 0.10 -0.04 2.09 2.22 1a59A1 GLU 46 HB3 0.32 0.11 0.01 -0.04 1.99 2.38 1a59A1 GLU 46 HG2 0.31 0.12 0.07 -0.04 2.34 2.79 1a59A1 GLU 46 HG3 0.27 0.08 0.06 -0.04 2.34 2.71 1a59A1 GLN 47 H -0.06 0.07 -0.28 -0.55 8.47 7.65 1a59A1 GLN 47 HA -0.21 0.07 0.42 -0.75 4.36 3.89 1a59A1 GLN 47 HB2 -0.07 0.10 0.16 -0.04 2.15 2.29 1a59A1 GLN 47 HB3 -0.12 0.07 0.04 -0.04 2.02 1.97 1a59A1 GLN 47 HG2 -0.12 0.08 0.07 -0.04 2.40 2.38 1a59A1 GLN 47 HG3 -0.05 -0.12 0.07 -0.04 2.39 2.25 1a59A1 GLN 47 HE21 -0.06 0.10 0.06 -0.04 6.97 7.02 1a59A1 GLN 47 HE22 -0.10 0.06 0.04 -0.04 7.69 7.65 1a59A1 VAL 48 H -0.13 0.35 -0.22 -0.55 8.24 7.68 1a59A1 VAL 48 HA -0.08 0.06 0.47 -0.75 4.13 3.83 1a59A1 VAL 48 HB -0.04 0.06 0.13 -0.04 2.12 2.23 1a59A1 VAL 48 HG13 0.11 0.00 -0.08 -0.04 0.97 0.96 1a59A1 VAL 48 HG23 0.04 0.02 -0.08 -0.04 0.95 0.89 1a59A1 ALA 49 H -0.52 0.64 -0.09 -0.55 8.40 7.88 1a59A1 ALA 49 HA -0.80 0.03 0.41 -0.75 4.34 3.21 1a59A1 ALA 49 HB3 -0.75 0.02 0.08 -0.04 1.41 0.73 1a59A1 TYR 50 H -0.48 0.56 -0.08 -0.55 8.29 7.74 1a59A1 TYR 50 HA -0.21 0.01 0.38 -0.75 4.56 3.99 1a59A1 TYR 50 HB2 -1.22 -0.01 0.11 -0.04 3.06 1.90 1a59A1 TYR 50 HB3 -0.43 0.08 0.18 -0.04 2.98 2.77 1a59A1 TYR 50 HD2 -0.20 0.12 -0.18 -0.04 7.15 6.85 1a59A1 TYR 50 HE2 0.02 0.05 -0.15 -0.04 6.85 6.73 1a59A1 LEU 51 H -0.09 0.47 -0.27 -0.55 8.37 7.93 1a59A1 LEU 51 HA 0.09 0.21 0.23 -0.75 4.35 4.13 1a59A1 LEU 51 HB2 0.00 -0.03 -0.02 -0.04 1.64 1.56 1a59A1 LEU 51 HB3 -0.05 0.05 0.15 -0.04 1.64 1.75 1a59A1 LEU 51 HG 0.07 0.01 -0.51 -0.04 1.64 1.16 1a59A1 LEU 51 HD13 0.22 -0.01 -0.32 -0.04 0.93 0.78 1a59A1 LEU 51 HD23 0.15 0.02 -0.09 -0.04 0.89 0.93 1a59A1 LEU 52 H -0.26 0.58 -0.16 -0.55 8.37 7.99 1a59A1 LEU 52 HA -0.13 0.01 0.36 -0.75 4.35 3.83 1a59A1 LEU 52 HB2 -0.58 0.10 0.08 -0.04 1.64 1.20 1a59A1 LEU 52 HB3 -0.34 -0.05 -0.06 -0.04 1.64 1.15 1a59A1 LEU 52 HG -0.29 0.11 0.01 -0.04 1.64 1.43 1a59A1 LEU 52 HD13 -0.46 -0.03 -0.19 -0.04 0.93 0.21 1a59A1 LEU 52 HD23 -0.44 -0.03 -0.05 -0.04 0.89 0.33 1a59A1 TRP 53 H -0.17 0.36 -0.31 -0.55 7.97 7.30 1a59A1 TRP 53 HA -0.10 0.08 0.59 -0.75 4.62 4.43 1a59A1 TRP 53 HB2 -0.22 0.08 0.14 -0.04 3.23 3.19 1a59A1 TRP 53 HB3 -0.15 -0.06 -0.02 -0.04 3.23 2.97 1a59A1 TRP 53 HD1 -0.05 0.00 -0.07 -0.04 7.22 7.06 1a59A1 TRP 53 HE1 0.01 -0.06 -0.05 -0.04 10.20 10.06 1a59A1 TRP 53 HE3 0.07 -0.01 -0.13 -0.04 7.59 7.48 1a59A1 TRP 53 HZ2 0.05 0.03 -0.19 -0.04 7.44 7.29 1a59A1 TRP 53 HZ3 0.48 -0.05 -0.09 -0.04 7.13 7.43 1a59A1 TRP 53 HH2 0.10 0.01 -0.10 -0.04 7.19 7.15 1a59A1 ASN 54 H -0.10 0.59 0.04 -0.55 8.53 8.52 1a59A1 ASN 54 HA -0.06 0.16 0.83 -0.75 4.76 4.94 1a59A1 ASN 54 HB2 -0.37 0.16 0.07 -0.04 2.88 2.69 1a59A1 ASN 54 HB3 -0.14 -0.08 0.11 -0.04 2.79 2.64 1a59A1 ASN 54 HD21 -0.61 -0.09 -0.00 -0.04 7.03 6.29 1a59A1 ASN 54 HD22 -1.04 0.47 0.19 -0.04 7.74 7.32 1a59A1 SER 55 H -0.01 0.46 -0.15 -0.55 8.46 8.22 1a59A1 SER 55 HA 0.03 0.06 0.31 -0.75 4.49 4.13 1a59A1 SER 55 HB2 0.02 0.16 0.10 -0.04 3.95 4.19 1a59A1 SER 55 HB3 0.01 -0.07 0.17 -0.04 3.93 4.01 1a59A1 GLU 56 H 0.08 0.15 -0.46 -0.55 8.60 7.83 1a59A1 GLU 56 HA 0.17 0.13 0.72 -0.75 4.29 4.55 1a59A1 GLU 56 HB2 0.15 -0.04 -0.12 -0.04 2.09 2.04 1a59A1 GLU 56 HB3 0.12 0.02 -0.00 -0.04 1.99 2.08 1a59A1 GLU 56 HG2 0.06 0.08 -0.43 -0.04 2.34 2.01 1a59A1 GLU 56 HG3 0.07 -0.08 -0.07 -0.04 2.34 2.22 1a59A1 LEU 57 H 0.15 0.12 0.09 -0.55 8.37 8.19 1a59A1 LEU 57 HA 0.00 0.10 0.51 -0.75 4.35 4.22 1a59A1 LEU 57 HB2 -0.04 -0.04 0.09 -0.04 1.64 1.61 1a59A1 LEU 57 HB3 -0.12 0.06 -0.02 -0.04 1.64 1.53 1a59A1 LEU 57 HG -0.37 0.02 -0.00 -0.04 1.64 1.24 1a59A1 LEU 57 HD13 -0.47 -0.00 -0.03 -0.04 0.93 0.39 1a59A1 LEU 57 HD23 -0.20 0.01 -0.03 -0.04 0.89 0.62 1a59A1 PRO 58 HA -0.37 0.07 0.50 -0.51 4.44 4.13 1a59A1 PRO 58 HB2 -0.59 -0.03 -0.07 -0.04 2.28 1.56 1a59A1 PRO 58 HB3 -2.07 0.07 -0.01 -0.04 2.02 -0.04 1a59A1 PRO 58 HG2 -0.27 -0.00 0.08 -0.04 2.03 1.80 1a59A1 PRO 58 HG3 -0.43 -0.02 0.06 -0.04 2.03 1.60 1a59A1 PRO 58 HD2 -0.17 0.04 0.24 -0.04 3.68 3.76 1a59A1 PRO 58 HD3 -0.14 0.23 0.21 -0.04 3.65 3.91 1a59A1 ASN 59 H -0.13 0.07 0.16 -0.55 8.53 8.07 1a59A1 ASN 59 HA -0.06 0.23 0.65 -0.75 4.76 4.82 1a59A1 ASN 59 HB2 -0.03 -0.02 0.19 -0.04 2.88 2.98 1a59A1 ASN 59 HB3 -0.02 0.15 0.12 -0.04 2.79 2.99 1a59A1 ASN 59 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 1a59A1 ASN 59 HD22 0.00 0.11 0.04 -0.04 7.74 7.86 1a59A1 ASP 60 H -0.03 0.20 0.14 -0.55 8.40 8.16 1a59A1 ASP 60 HA -0.04 0.12 0.32 -0.75 4.63 4.28 1a59A1 ASP 60 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.77 1a59A1 ASP 60 HB3 -0.01 0.06 0.02 -0.04 2.70 2.72 1a59A1 SER 61 H -0.01 0.11 -0.10 -0.55 8.46 7.91 1a59A1 SER 61 HA 0.01 0.12 0.45 -0.75 4.49 4.32 1a59A1 SER 61 HB2 0.01 0.04 0.08 -0.04 3.95 4.04 1a59A1 SER 61 HB3 0.01 -0.02 0.05 -0.04 3.93 3.93 1a59A1 GLU 62 H -0.04 0.06 -0.22 -0.55 8.60 7.85 1a59A1 GLU 62 HA 0.05 0.10 0.44 -0.75 4.29 4.13 1a59A1 GLU 62 HB2 -0.22 -0.06 0.14 -0.04 2.09 1.91 1a59A1 GLU 62 HB3 -0.20 0.08 0.02 -0.04 1.99 1.85 1a59A1 GLU 62 HG2 0.10 0.08 0.03 -0.04 2.34 2.51 1a59A1 GLU 62 HG3 0.01 -0.09 0.03 -0.04 2.34 2.26 1a59A1 LEU 63 H -0.12 0.56 -0.24 -0.55 8.37 8.03 1a59A1 LEU 63 HA -0.08 0.02 0.38 -0.75 4.35 3.91 1a59A1 LEU 63 HB2 -0.17 0.06 -0.03 -0.04 1.64 1.46 1a59A1 LEU 63 HB3 -0.05 0.14 0.05 -0.04 1.64 1.73 1a59A1 LEU 63 HG 0.03 -0.00 -0.17 -0.04 1.64 1.46 1a59A1 LEU 63 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.81 1a59A1 LEU 63 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 1a59A1 LYS 64 H 0.02 0.41 -0.22 -0.55 8.42 8.07 1a59A1 LYS 64 HA 0.07 0.02 0.37 -0.75 4.32 4.03 1a59A1 LYS 64 HB2 0.03 0.06 0.13 -0.04 1.87 2.05 1a59A1 LYS 64 HB3 0.04 0.10 0.18 -0.04 1.79 2.07 1a59A1 LYS 64 HG2 0.06 -0.00 -0.18 -0.04 1.46 1.29 1a59A1 LYS 64 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 1a59A1 LYS 64 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.64 1a59A1 LYS 64 HD3 0.03 0.00 -0.02 -0.04 1.68 1.66 1a59A1 LYS 64 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 1a59A1 LYS 64 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1a59A1 ALA 65 H 0.09 0.47 -0.11 -0.55 8.40 8.30 1a59A1 ALA 65 HA 0.11 0.04 0.41 -0.75 4.34 4.14 1a59A1 ALA 65 HB3 0.11 0.03 0.10 -0.04 1.41 1.60 1a59A1 PHE 66 H 0.27 0.55 -0.15 -0.55 8.34 8.46 1a59A1 PHE 66 HA 0.14 0.03 0.41 -0.75 4.62 4.45 1a59A1 PHE 66 HB2 0.26 0.06 0.11 -0.04 3.15 3.54 1a59A1 PHE 66 HB3 0.10 0.04 0.15 -0.04 3.06 3.32 1a59A1 PHE 66 HD2 0.19 0.00 -0.12 -0.04 7.28 7.31 1a59A1 PHE 66 HE2 0.33 -0.05 -0.03 -0.04 7.38 7.59 1a59A1 PHE 66 HZ 0.27 -0.00 -0.05 -0.04 7.32 7.50 1a59A1 VAL 67 H 0.27 0.71 -0.10 -0.55 8.24 8.57 1a59A1 VAL 67 HA 0.17 -0.06 0.49 -0.75 4.13 3.98 1a59A1 VAL 67 HB 0.13 0.14 0.16 -0.04 2.12 2.51 1a59A1 VAL 67 HG13 0.12 -0.02 -0.06 -0.04 0.97 0.96 1a59A1 VAL 67 HG23 0.21 0.01 0.05 -0.04 0.95 1.18 1a59A1 ASN 68 H 0.12 0.51 -0.23 -0.55 8.53 8.38 1a59A1 ASN 68 HA 0.07 0.02 0.39 -0.75 4.76 4.49 1a59A1 ASN 68 HB2 0.11 0.09 0.18 -0.04 2.88 3.22 1a59A1 ASN 68 HB3 0.08 -0.04 -0.02 -0.04 2.79 2.78 1a59A1 ASN 68 HD21 0.05 -0.07 -0.06 -0.04 7.03 6.92 1a59A1 ASN 68 HD22 0.07 -0.04 -0.09 -0.04 7.74 7.64 1a59A1 PHE 69 H 0.19 0.45 -0.17 -0.55 8.34 8.26 1a59A1 PHE 69 HA 0.12 0.03 0.39 -0.75 4.62 4.40 1a59A1 PHE 69 HB2 -0.03 0.01 0.09 -0.04 3.15 3.17 1a59A1 PHE 69 HB3 -0.18 0.09 0.13 -0.04 3.06 3.05 1a59A1 PHE 69 HD2 -0.16 0.02 -0.21 -0.04 7.28 6.89 1a59A1 PHE 69 HE2 -0.26 -0.03 -0.19 -0.04 7.38 6.86 1a59A1 PHE 69 HZ -0.40 0.02 0.01 -0.04 7.32 6.91 1a59A1 GLU 70 H 0.04 0.49 -0.12 -0.55 8.60 8.46 1a59A1 GLU 70 HA 0.12 0.06 0.37 -0.75 4.29 4.09 1a59A1 GLU 70 HB2 -0.20 0.08 0.15 -0.04 2.09 2.08 1a59A1 GLU 70 HB3 0.08 0.02 0.22 -0.04 1.99 2.27 1a59A1 GLU 70 HG2 0.21 0.05 0.01 -0.04 2.34 2.57 1a59A1 GLU 70 HG3 0.22 -0.11 0.00 -0.04 2.34 2.41 1a59A1 ARG 71 H 0.08 0.59 -0.04 -0.55 8.46 8.55 1a59A1 ARG 71 HA 0.07 0.01 0.25 -0.75 4.34 3.92 1a59A1 ARG 71 HB2 0.05 0.08 0.08 -0.04 1.90 2.06 1a59A1 ARG 71 HB3 0.04 -0.08 0.13 -0.04 1.80 1.85 1a59A1 ARG 71 HG2 0.11 -0.09 0.03 -0.04 1.67 1.67 1a59A1 ARG 71 HG3 0.10 0.17 0.13 -0.04 1.67 2.03 1a59A1 ARG 71 HD2 0.05 0.04 0.03 -0.04 3.22 3.30 1a59A1 ARG 71 HD3 0.05 0.13 -0.01 -0.04 3.22 3.35 1a59A1 SER 72 H 0.02 0.35 -0.66 -0.55 8.46 7.63 1a59A1 SER 72 HA -0.08 0.10 0.90 -0.75 4.49 4.66 1a59A1 SER 72 HB2 -0.18 -0.09 0.17 -0.04 3.95 3.81 1a59A1 SER 72 HB3 -0.05 -0.03 0.04 -0.04 3.93 3.84 1a59A1 HIS 73 H 0.03 0.58 -0.10 -0.55 8.41 8.38 1a59A1 HIS 73 HA -0.12 0.13 0.89 -0.75 4.63 4.78 1a59A1 HIS 73 HB2 -0.19 0.12 0.14 -0.04 3.26 3.29 1a59A1 HIS 73 HB3 -0.10 -0.05 0.25 -0.04 3.20 3.25 1a59A1 HIS 73 HD2 -0.16 -0.05 0.04 -0.04 6.97 6.76 1a59A1 HIS 73 HE1 -0.64 -0.06 -0.03 -0.04 7.75 6.96 1a59A1 ARG 74 H -0.00 0.09 -0.23 -0.55 8.46 7.76 1a59A1 ARG 74 HA 0.06 0.27 0.23 -0.75 4.34 4.14 1a59A1 ARG 74 HB2 0.01 -0.05 -0.02 -0.04 1.90 1.80 1a59A1 ARG 74 HB3 0.01 -0.05 -0.02 -0.04 1.80 1.70 1a59A1 ARG 74 HG2 0.08 0.18 -0.02 -0.04 1.67 1.86 1a59A1 ARG 74 HG3 0.07 0.11 -0.08 -0.04 1.67 1.73 1a59A1 ARG 74 HD2 0.04 0.09 -0.05 -0.04 3.22 3.26 1a59A1 ARG 74 HD3 0.03 -0.08 -0.06 -0.04 3.22 3.07 1a59A1 LYS 75 H -0.03 0.03 -0.12 -0.55 8.42 7.75 1a59A1 LYS 75 HA -0.03 0.00 0.37 -0.75 4.32 3.91 1a59A1 LYS 75 HB2 -0.05 0.00 0.00 -0.04 1.87 1.78 1a59A1 LYS 75 HB3 -0.04 0.04 -0.19 -0.04 1.79 1.56 1a59A1 LYS 75 HG2 -0.02 0.00 0.06 -0.04 1.46 1.45 1a59A1 LYS 75 HG3 -0.04 0.01 0.02 -0.04 1.46 1.41 1a59A1 LYS 75 HD2 -0.03 -0.00 0.00 -0.04 1.69 1.62 1a59A1 LYS 75 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.55 1a59A1 LYS 75 HE2 -0.04 0.06 -0.12 -0.04 2.99 2.85 1a59A1 LYS 75 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 1a59A1 LEU 76 H -0.05 0.10 0.14 -0.55 8.37 8.01 1a59A1 LEU 76 HA -0.02 0.09 0.52 -0.75 4.35 4.18 1a59A1 LEU 76 HB2 -0.07 0.06 0.06 -0.04 1.64 1.65 1a59A1 LEU 76 HB3 -0.10 -0.04 0.09 -0.04 1.64 1.55 1a59A1 LEU 76 HG -0.06 0.02 -0.20 -0.04 1.64 1.36 1a59A1 LEU 76 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1a59A1 LEU 76 HD23 -0.13 0.03 -0.10 -0.04 0.89 0.65 1a59A1 ASP 77 H 0.00 0.16 0.15 -0.55 8.40 8.17 1a59A1 ASP 77 HA -0.02 0.09 0.41 -0.75 4.63 4.35 1a59A1 ASP 77 HB2 0.01 0.16 0.11 -0.04 2.71 2.95 1a59A1 ASP 77 HB3 0.01 -0.04 0.12 -0.04 2.70 2.75 1a59A1 GLU 78 H -0.03 0.18 0.17 -0.55 8.60 8.38 1a59A1 GLU 78 HA -0.05 0.14 0.37 -0.75 4.29 4.00 1a59A1 GLU 78 HB2 -0.03 0.06 0.15 -0.04 2.09 2.23 1a59A1 GLU 78 HB3 -0.02 -0.04 0.12 -0.04 1.99 2.00 1a59A1 GLU 78 HG2 -0.02 -0.00 -0.17 -0.04 2.34 2.10 1a59A1 GLU 78 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 1a59A1 ASN 79 H -0.01 0.10 -0.13 -0.55 8.53 7.94 1a59A1 ASN 79 HA -0.00 0.13 0.47 -0.75 4.76 4.60 1a59A1 ASN 79 HB2 -0.00 -0.01 0.01 -0.04 2.88 2.84 1a59A1 ASN 79 HB3 0.00 0.06 -0.05 -0.04 2.79 2.76 1a59A1 ASN 79 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 1a59A1 ASN 79 HD22 -0.01 0.03 -0.00 -0.04 7.74 7.72 1a59A1 VAL 80 H 0.00 0.10 -0.33 -0.55 8.24 7.45 1a59A1 VAL 80 HA 0.03 0.08 0.42 -0.75 4.13 3.90 1a59A1 VAL 80 HB 0.01 0.10 0.07 -0.04 2.12 2.27 1a59A1 VAL 80 HG13 0.05 0.01 -0.10 -0.04 0.97 0.89 1a59A1 VAL 80 HG23 0.04 -0.00 -0.04 -0.04 0.95 0.91 1a59A1 LYS 81 H -0.02 0.51 -0.21 -0.55 8.42 8.14 1a59A1 LYS 81 HA 0.01 0.04 0.35 -0.75 4.32 3.97 1a59A1 LYS 81 HB2 -0.13 0.03 -0.02 -0.04 1.87 1.70 1a59A1 LYS 81 HB3 -0.09 0.11 0.05 -0.04 1.79 1.82 1a59A1 LYS 81 HG2 -0.14 0.01 -0.15 -0.04 1.46 1.13 1a59A1 LYS 81 HG3 -0.47 -0.01 0.00 -0.04 1.46 0.95 1a59A1 LYS 81 HD2 -0.35 -0.00 -0.04 -0.04 1.69 1.25 1a59A1 LYS 81 HD3 -0.20 0.00 -0.05 -0.04 1.68 1.40 1a59A1 LYS 81 HE2 -1.24 0.00 -0.01 -0.04 2.99 1.71 1a59A1 LYS 81 HE3 -0.36 -0.02 -0.01 -0.04 2.99 2.57 1a59A1 GLY 82 H -0.01 0.37 -0.27 -0.55 8.43 7.97 1a59A1 GLY 82 HA2 0.01 0.03 0.32 -0.51 4.01 3.87 1a59A1 GLY 82 HA3 0.01 0.04 0.27 -0.51 4.01 3.82 1a59A1 ALA 83 H 0.02 0.42 -0.33 -0.55 8.40 7.97 1a59A1 ALA 83 HA 0.03 0.03 0.39 -0.75 4.34 4.02 1a59A1 ALA 83 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 1a59A1 ILE 84 H 0.06 0.46 -0.15 -0.55 8.25 8.07 1a59A1 ILE 84 HA 0.06 -0.02 0.41 -0.75 4.18 3.88 1a59A1 ILE 84 HB 0.19 0.14 0.14 -0.04 1.89 2.31 1a59A1 ILE 84 HG12 0.07 -0.06 0.02 -0.04 1.49 1.48 1a59A1 ILE 84 HG13 0.08 0.21 0.08 -0.04 1.21 1.54 1a59A1 ILE 84 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.84 1a59A1 ILE 84 HD13 0.13 -0.03 -0.05 -0.04 0.88 0.88 1a59A1 ASP 85 H 0.08 0.49 -0.26 -0.55 8.40 8.16 1a59A1 ASP 85 HA 0.06 0.09 0.43 -0.75 4.63 4.47 1a59A1 ASP 85 HB2 0.05 0.07 0.08 -0.04 2.71 2.88 1a59A1 ASP 85 HB3 0.05 -0.06 0.10 -0.04 2.70 2.75 1a59A1 LEU 86 H 0.04 0.34 -0.67 -0.55 8.37 7.53 1a59A1 LEU 86 HA 0.02 0.07 0.69 -0.75 4.35 4.37 1a59A1 LEU 86 HB2 0.02 0.19 0.11 -0.04 1.64 1.92 1a59A1 LEU 86 HB3 0.02 -0.11 0.10 -0.04 1.64 1.60 1a59A1 LEU 86 HG 0.02 0.18 -0.04 -0.04 1.64 1.75 1a59A1 LEU 86 HD13 0.02 -0.04 -0.03 -0.04 0.93 0.83 1a59A1 LEU 86 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 1a59A1 LEU 87 H 0.03 0.46 -0.26 -0.55 8.37 8.05 1a59A1 LEU 87 HA 0.02 0.03 0.83 -0.75 4.35 4.48 1a59A1 LEU 87 HB2 0.02 0.18 0.10 -0.04 1.64 1.89 1a59A1 LEU 87 HB3 0.02 -0.11 0.03 -0.04 1.64 1.54 1a59A1 LEU 87 HG 0.03 0.27 0.02 -0.04 1.64 1.92 1a59A1 LEU 87 HD13 0.04 -0.04 -0.05 -0.04 0.93 0.84 1a59A1 LEU 87 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 1a59A1 SER 88 H 0.01 0.05 0.13 -0.55 8.46 8.11 1a59A1 SER 88 HA -0.00 0.17 0.43 -0.75 4.49 4.33 1a59A1 SER 88 HB2 0.00 0.02 0.10 -0.04 3.95 4.03 1a59A1 SER 88 HB3 0.01 0.09 0.12 -0.04 3.93 4.10 1a59A1 THR 89 H -0.01 0.18 0.16 -0.55 8.28 8.06 1a59A1 THR 89 HA -0.04 0.17 0.44 -0.75 4.39 4.19 1a59A1 THR 89 HB -0.05 0.05 0.18 -0.04 4.32 4.45 1a59A1 THR 89 HG23 -0.05 0.03 -0.00 -0.04 1.22 1.16 1a59A1 ALA 90 H -0.01 -0.13 -0.72 -0.55 8.40 7.00 1a59A1 ALA 90 HA -0.01 0.24 0.83 -0.75 4.34 4.64 1a59A1 ALA 90 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 1a59A1 CYS 91 H 0.00 0.32 -0.17 -0.55 8.50 8.11 1a59A1 CYS 91 HA 0.04 0.05 0.46 -0.75 4.58 4.38 1a59A1 CYS 91 HB2 0.05 -0.09 0.11 -0.04 2.97 3.01 1a59A1 CYS 91 HB3 0.03 -0.08 0.10 -0.04 2.97 2.98 1a59A1 HIS 92 H 0.14 0.06 0.13 -0.55 8.41 8.20 1a59A1 HIS 92 HA 0.03 0.26 0.57 -0.75 4.63 4.73 1a59A1 HIS 92 HB2 0.03 0.09 0.15 -0.04 3.26 3.49 1a59A1 HIS 92 HB3 0.03 -0.15 0.14 -0.04 3.20 3.19 1a59A1 HIS 92 HD2 0.04 0.06 0.04 -0.04 6.97 7.07 1a59A1 HIS 92 HE1 0.05 -0.01 0.06 -0.04 7.75 7.81 1a59A1 PRO 93 HA 0.01 0.12 0.38 -0.51 4.44 4.43 1a59A1 PRO 93 HB2 -0.05 0.06 0.09 -0.04 2.28 2.34 1a59A1 PRO 93 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 1a59A1 PRO 93 HG2 -0.16 -0.02 -0.25 -0.04 2.03 1.56 1a59A1 PRO 93 HG3 -0.10 0.14 -0.03 -0.04 2.03 2.00 1a59A1 PRO 93 HD2 -0.91 0.08 0.25 -0.04 3.68 3.07 1a59A1 PRO 93 HD3 -0.28 0.33 0.24 -0.04 3.65 3.90 1a59A1 MET 94 H 0.57 0.17 -0.27 -0.55 8.47 8.40 1a59A1 MET 94 HA 0.20 0.06 0.41 -0.75 4.52 4.45 1a59A1 MET 94 HB2 0.22 0.01 0.02 -0.04 2.15 2.36 1a59A1 MET 94 HB3 0.12 0.07 -0.06 -0.04 2.03 2.12 1a59A1 MET 94 HG2 0.35 0.01 -0.01 -0.04 2.63 2.93 1a59A1 MET 94 HG3 0.14 0.06 -0.03 -0.04 2.56 2.69 1a59A1 MET 94 HE3 0.08 0.02 -0.17 -0.04 2.10 1.98 1a59A1 ASP 95 H 0.20 0.29 -0.26 -0.55 8.40 8.08 1a59A1 ASP 95 HA 0.08 0.06 0.45 -0.75 4.63 4.46 1a59A1 ASP 95 HB2 0.10 0.19 0.09 -0.04 2.71 3.05 1a59A1 ASP 95 HB3 0.06 0.02 0.03 -0.04 2.70 2.78 1a59A1 VAL 96 H 0.10 0.28 -0.39 -0.55 8.24 7.67 1a59A1 VAL 96 HA 0.06 0.10 0.49 -0.75 4.13 4.03 1a59A1 VAL 96 HB 0.05 0.14 0.12 -0.04 2.12 2.40 1a59A1 VAL 96 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.84 1a59A1 VAL 96 HG23 0.02 0.05 -0.12 -0.04 0.95 0.86 1a59A1 ALA 97 H 0.15 0.50 -0.08 -0.55 8.40 8.43 1a59A1 ALA 97 HA 0.25 0.03 0.38 -0.75 4.34 4.25 1a59A1 ALA 97 HB3 0.39 0.03 0.07 -0.04 1.41 1.86 1a59A1 ARG 98 H 0.14 0.62 -0.18 -0.55 8.46 8.48 1a59A1 ARG 98 HA 0.10 -0.00 0.38 -0.75 4.34 4.06 1a59A1 ARG 98 HB2 0.07 0.03 0.06 -0.04 1.90 2.03 1a59A1 ARG 98 HB3 0.07 0.07 0.11 -0.04 1.80 2.01 1a59A1 ARG 98 HG2 0.03 -0.06 -0.05 -0.04 1.67 1.55 1a59A1 ARG 98 HG3 0.02 0.05 0.03 -0.04 1.67 1.72 1a59A1 ARG 98 HD2 0.04 0.07 -0.08 -0.04 3.22 3.21 1a59A1 ARG 98 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.11 1a59A1 THR 99 H 0.09 0.39 -0.44 -0.55 8.28 7.77 1a59A1 THR 99 HA 0.06 0.02 0.39 -0.75 4.39 4.11 1a59A1 THR 99 HB 0.06 0.10 0.12 -0.04 4.32 4.57 1a59A1 THR 99 HG23 0.04 -0.01 -0.12 -0.04 1.22 1.09 1a59A1 ALA 100 H 0.11 0.67 -0.09 -0.55 8.40 8.54 1a59A1 ALA 100 HA 0.08 0.01 0.39 -0.75 4.34 4.07 1a59A1 ALA 100 HB3 0.12 0.03 0.10 -0.04 1.41 1.61 1a59A1 VAL 101 H 0.19 0.68 -0.10 -0.55 8.24 8.46 1a59A1 VAL 101 HA 0.20 0.00 0.40 -0.75 4.13 3.98 1a59A1 VAL 101 HB 0.15 0.13 0.05 -0.04 2.12 2.40 1a59A1 VAL 101 HG13 0.19 -0.02 -0.11 -0.04 0.97 0.99 1a59A1 VAL 101 HG23 0.27 0.02 -0.01 -0.04 0.95 1.19 1a59A1 SER 102 H 0.09 0.41 -0.41 -0.55 8.46 8.00 1a59A1 SER 102 HA 0.05 -0.00 0.40 -0.75 4.49 4.19 1a59A1 SER 102 HB2 0.04 0.10 0.13 -0.04 3.95 4.18 1a59A1 SER 102 HB3 0.04 0.16 0.17 -0.04 3.93 4.26 1a59A1 VAL 103 H 0.05 0.61 -0.08 -0.55 8.24 8.27 1a59A1 VAL 103 HA 0.01 0.02 0.45 -0.75 4.13 3.85 1a59A1 VAL 103 HB 0.04 0.12 0.14 -0.04 2.12 2.38 1a59A1 VAL 103 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.70 1a59A1 VAL 103 HG23 0.03 0.06 0.02 -0.04 0.95 1.01 1a59A1 LEU 104 H 0.05 0.59 -0.13 -0.55 8.37 8.33 1a59A1 LEU 104 HA 0.02 -0.04 0.29 -0.75 4.35 3.87 1a59A1 LEU 104 HB2 0.12 0.07 0.17 -0.04 1.64 1.96 1a59A1 LEU 104 HB3 0.07 -0.02 -0.11 -0.04 1.64 1.54 1a59A1 LEU 104 HG 0.10 -0.02 -0.00 -0.04 1.64 1.67 1a59A1 LEU 104 HD13 0.21 -0.01 -0.10 -0.04 0.93 1.00 1a59A1 LEU 104 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.94 1a59A1 GLY 105 H -0.11 0.53 -0.27 -0.55 8.43 8.04 1a59A1 GLY 105 HA2 -1.09 -0.02 0.49 -0.51 4.01 2.88 1a59A1 GLY 105 HA3 -0.28 -0.00 0.28 -0.51 4.01 3.50 1a59A1 ALA 106 H -0.05 0.52 -0.13 -0.55 8.40 8.20 1a59A1 ALA 106 HA -0.01 -0.01 0.37 -0.75 4.34 3.94 1a59A1 ALA 106 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1a59A1 ASN 107 H -0.02 0.54 -0.15 -0.55 8.53 8.36 1a59A1 ASN 107 HA -0.01 0.13 0.55 -0.75 4.76 4.68 1a59A1 ASN 107 HB2 -0.01 0.06 0.04 -0.04 2.88 2.93 1a59A1 ASN 107 HB3 -0.02 -0.08 0.11 -0.04 2.79 2.76 1a59A1 ASN 107 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.93 1a59A1 ASN 107 HD22 -0.00 -0.09 -0.05 -0.04 7.74 7.55 1a59A1 HIS 108 H 0.02 0.32 -0.66 -0.55 8.41 7.55 1a59A1 HIS 108 HA -0.03 -0.01 0.46 -0.75 4.63 4.30 1a59A1 HIS 108 HB2 -0.21 0.26 0.19 -0.04 3.26 3.47 1a59A1 HIS 108 HB3 -0.07 -0.00 0.09 -0.04 3.20 3.17 1a59A1 HIS 108 HD2 0.05 0.09 -0.00 -0.04 6.97 7.06 1a59A1 HIS 108 HE1 0.06 0.03 -0.02 -0.04 7.75 7.77 1a59A1 ALA 109 H -0.45 0.13 0.21 -0.55 8.40 7.74 1a59A1 ALA 109 HA -0.04 0.14 0.42 -0.75 4.34 4.10 1a59A1 ALA 109 HB3 -0.11 0.00 0.13 -0.04 1.41 1.39 1a59A1 ARG 110 H 0.35 0.07 -0.26 -0.55 8.46 8.07 1a59A1 ARG 110 HA 0.10 0.22 0.93 -0.75 4.34 4.84 1a59A1 ARG 110 HB2 0.27 0.03 0.11 -0.04 1.90 2.27 1a59A1 ARG 110 HB3 0.10 -0.04 0.18 -0.04 1.80 2.00 1a59A1 ARG 110 HG2 0.06 0.10 -0.17 -0.04 1.67 1.62 1a59A1 ARG 110 HG3 0.07 -0.06 -0.14 -0.04 1.67 1.51 1a59A1 ARG 110 HD2 0.05 0.03 -0.03 -0.04 3.22 3.23 1a59A1 ARG 110 HD3 0.10 0.00 0.01 -0.04 3.22 3.29 1a59A1 ALA 111 H 0.15 0.50 -0.31 -0.55 8.40 8.19 1a59A1 ALA 111 HA 0.07 -0.01 0.41 -0.75 4.34 4.06 1a59A1 ALA 111 HB3 0.05 0.06 0.11 -0.04 1.41 1.58 1a59A1 GLN 112 H 0.05 0.11 -0.19 -0.55 8.47 7.89 1a59A1 GLN 112 HA 0.02 0.16 0.60 -0.75 4.36 4.38 1a59A1 GLN 112 HB2 0.02 -0.00 0.07 -0.04 2.15 2.20 1a59A1 GLN 112 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 1a59A1 GLN 112 HG2 0.01 0.01 0.02 -0.04 2.40 2.40 1a59A1 GLN 112 HG3 0.01 0.04 0.03 -0.04 2.39 2.43 1a59A1 GLN 112 HE21 0.02 0.06 -0.02 -0.04 6.97 6.99 1a59A1 GLN 112 HE22 0.01 0.01 0.00 -0.04 7.69 7.68 1a59A1 ASP 113 H 0.04 0.28 -0.39 -0.55 8.40 7.78 1a59A1 ASP 113 HA 0.01 0.13 0.75 -0.75 4.63 4.76 1a59A1 ASP 113 HB2 0.02 0.01 0.05 -0.04 2.71 2.75 1a59A1 ASP 113 HB3 0.03 0.07 0.16 -0.04 2.70 2.91 1a59A1 SER 114 H -0.01 0.21 0.13 -0.55 8.46 8.25 1a59A1 SER 114 HA -0.03 0.16 0.85 -0.75 4.49 4.72 1a59A1 SER 114 HB2 -0.01 0.05 0.04 -0.04 3.95 3.99 1a59A1 SER 114 HB3 -0.02 0.02 0.14 -0.04 3.93 4.03 1a59A1 SER 115 H -0.01 0.01 -0.11 -0.55 8.46 7.79 1a59A1 SER 115 HA -0.02 0.24 0.50 -0.75 4.49 4.46 1a59A1 SER 115 HB2 -0.02 0.08 0.14 -0.04 3.95 4.11 1a59A1 SER 115 HB3 -0.01 0.07 0.14 -0.04 3.93 4.09 1a59A1 PRO 116 HA -0.06 0.13 0.42 -0.51 4.44 4.42 1a59A1 PRO 116 HB2 -0.04 -0.04 0.09 -0.04 2.28 2.25 1a59A1 PRO 116 HB3 -0.04 0.10 0.09 -0.04 2.02 2.13 1a59A1 PRO 116 HG2 -0.02 0.07 0.11 -0.04 2.03 2.14 1a59A1 PRO 116 HG3 -0.03 0.15 0.12 -0.04 2.03 2.23 1a59A1 PRO 116 HD2 -0.02 0.05 0.24 -0.04 3.68 3.90 1a59A1 PRO 116 HD3 -0.02 0.24 0.26 -0.04 3.65 4.08 1a59A1 GLU 117 H -0.04 0.09 -0.27 -0.55 8.60 7.83 1a59A1 GLU 117 HA -0.09 0.12 0.43 -0.75 4.29 3.99 1a59A1 GLU 117 HB2 -0.04 0.05 0.05 -0.04 2.09 2.11 1a59A1 GLU 117 HB3 -0.03 -0.05 0.03 -0.04 1.99 1.90 1a59A1 GLU 117 HG2 -0.04 -0.00 -0.31 -0.04 2.34 1.94 1a59A1 GLU 117 HG3 -0.05 0.02 -0.00 -0.04 2.34 2.27 1a59A1 ALA 118 H -0.04 0.07 -0.18 -0.55 8.40 7.71 1a59A1 ALA 118 HA -0.01 0.04 0.49 -0.75 4.34 4.11 1a59A1 ALA 118 HB3 -0.01 0.04 0.01 -0.04 1.41 1.42 1a59A1 ASN 119 H -0.07 0.68 -0.18 -0.55 8.53 8.41 1a59A1 ASN 119 HA -0.12 0.02 0.45 -0.75 4.76 4.36 1a59A1 ASN 119 HB2 -0.08 0.13 -0.04 -0.04 2.88 2.85 1a59A1 ASN 119 HB3 -0.10 -0.00 -0.07 -0.04 2.79 2.57 1a59A1 ASN 119 HD21 -0.04 0.01 -0.02 -0.04 7.03 6.94 1a59A1 ASN 119 HD22 -0.04 0.04 -0.08 -0.04 7.74 7.62 1a59A1 LEU 120 H -0.18 0.43 -0.28 -0.55 8.37 7.79 1a59A1 LEU 120 HA -0.54 0.05 0.47 -0.75 4.35 3.58 1a59A1 LEU 120 HB2 -0.26 0.13 0.14 -0.04 1.64 1.61 1a59A1 LEU 120 HB3 -0.25 0.04 0.15 -0.04 1.64 1.55 1a59A1 LEU 120 HG -0.44 -0.05 -0.17 -0.04 1.64 0.95 1a59A1 LEU 120 HD13 -0.76 -0.01 0.02 -0.04 0.93 0.15 1a59A1 LEU 120 HD23 -0.20 0.00 -0.04 -0.04 0.89 0.62 1a59A1 GLU 121 H -0.19 0.49 -0.15 -0.55 8.60 8.21 1a59A1 GLU 121 HA -0.32 0.01 0.39 -0.75 4.29 3.62 1a59A1 GLU 121 HB2 -0.10 0.08 0.16 -0.04 2.09 2.19 1a59A1 GLU 121 HB3 -0.01 0.10 0.16 -0.04 1.99 2.19 1a59A1 GLU 121 HG2 0.06 -0.02 0.04 -0.04 2.34 2.38 1a59A1 GLU 121 HG3 0.07 -0.02 0.01 -0.04 2.34 2.36 1a59A1 LYS 122 H -0.11 0.59 -0.15 -0.55 8.42 8.20 1a59A1 LYS 122 HA 0.02 0.02 0.43 -0.75 4.32 4.04 1a59A1 LYS 122 HB2 -0.17 0.08 0.15 -0.04 1.87 1.89 1a59A1 LYS 122 HB3 -0.21 -0.08 0.01 -0.04 1.79 1.47 1a59A1 LYS 122 HG2 -0.52 -0.10 0.00 -0.04 1.46 0.80 1a59A1 LYS 122 HG3 -0.09 0.29 0.09 -0.04 1.46 1.70 1a59A1 LYS 122 HD2 -0.18 -0.12 -0.02 -0.04 1.69 1.33 1a59A1 LYS 122 HD3 -0.35 -0.02 -0.16 -0.04 1.68 1.10 1a59A1 LYS 122 HE2 -0.06 -0.00 -0.20 -0.04 2.99 2.68 1a59A1 LYS 122 HE3 -0.11 -0.14 -0.00 -0.04 2.99 2.70 1a59A1 ALA 123 H -0.24 0.57 -0.24 -0.55 8.40 7.94 1a59A1 ALA 123 HA -0.03 -0.02 0.38 -0.75 4.34 3.92 1a59A1 ALA 123 HB3 -0.37 0.03 0.12 -0.04 1.41 1.16 1a59A1 MET 124 H -0.46 0.69 -0.06 -0.55 8.47 8.09 1a59A1 MET 124 HA 0.07 0.00 0.44 -0.75 4.52 4.27 1a59A1 MET 124 HB2 -0.43 0.08 0.08 -0.04 2.15 1.84 1a59A1 MET 124 HB3 -0.22 -0.06 -0.02 -0.04 2.03 1.70 1a59A1 MET 124 HG2 -0.88 -0.07 -0.00 -0.04 2.63 1.63 1a59A1 MET 124 HG3 -0.84 0.37 0.09 -0.04 2.56 2.14 1a59A1 MET 124 HE3 -0.97 -0.00 -0.13 -0.04 2.10 0.96 1a59A1 SER 125 H 0.08 0.55 -0.17 -0.55 8.46 8.38 1a59A1 SER 125 HA 0.17 0.08 0.50 -0.75 4.49 4.48 1a59A1 SER 125 HB2 0.21 0.05 0.13 -0.04 3.95 4.30 1a59A1 SER 125 HB3 0.20 0.03 0.12 -0.04 3.93 4.24 1a59A1 LEU 126 H 0.14 0.51 -0.23 -0.55 8.37 8.25 1a59A1 LEU 126 HA 0.24 0.00 0.44 -0.75 4.35 4.28 1a59A1 LEU 126 HB2 0.15 -0.01 0.09 -0.04 1.64 1.82 1a59A1 LEU 126 HB3 0.13 0.15 0.19 -0.04 1.64 2.07 1a59A1 LEU 126 HG 0.18 0.01 -0.23 -0.04 1.64 1.56 1a59A1 LEU 126 HD13 0.25 -0.03 -0.00 -0.04 0.93 1.11 1a59A1 LEU 126 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.81 1a59A1 LEU 127 H 0.28 0.51 -0.13 -0.55 8.37 8.48 1a59A1 LEU 127 HA 0.34 0.01 0.36 -0.75 4.35 4.30 1a59A1 LEU 127 HB2 0.50 0.04 0.10 -0.04 1.64 2.24 1a59A1 LEU 127 HB3 0.44 0.09 0.13 -0.04 1.64 2.27 1a59A1 LEU 127 HG 0.39 -0.02 -0.11 -0.04 1.64 1.86 1a59A1 LEU 127 HD13 0.32 -0.02 0.09 -0.04 0.93 1.28 1a59A1 LEU 127 HD23 0.13 -0.03 -0.03 -0.04 0.89 0.92 1a59A1 ALA 128 H 0.27 0.40 -0.34 -0.55 8.40 8.18 1a59A1 ALA 128 HA 0.31 -0.07 0.41 -0.75 4.34 4.24 1a59A1 ALA 128 HB3 0.18 0.03 0.03 -0.04 1.41 1.61 1a59A1 THR 129 H 0.20 0.41 -0.06 -0.55 8.28 8.28 1a59A1 THR 129 HA 0.07 0.18 0.77 -0.75 4.39 4.65 1a59A1 THR 129 HB 0.12 0.27 0.15 -0.04 4.32 4.81 1a59A1 THR 129 HG23 0.19 -0.02 -0.01 -0.04 1.22 1.34 1a59A1 PHE 130 H 0.32 0.55 -0.11 -0.55 8.34 8.54 1a59A1 PHE 130 HA 0.08 -0.05 0.37 -0.75 4.62 4.26 1a59A1 PHE 130 HB2 0.16 0.12 0.09 -0.04 3.15 3.49 1a59A1 PHE 130 HB3 0.17 0.12 0.06 -0.04 3.06 3.37 1a59A1 PHE 130 HD2 0.16 0.03 -0.07 -0.04 7.28 7.35 1a59A1 PHE 130 HE2 0.14 0.13 0.02 -0.04 7.38 7.63 1a59A1 PHE 130 HZ 0.13 -0.06 -0.01 -0.04 7.32 7.34 1a59A1 PRO 131 HA -0.71 -0.03 0.46 -0.51 4.44 3.66 1a59A1 PRO 131 HB2 -0.55 0.11 -0.03 -0.04 2.28 1.77 1a59A1 PRO 131 HB3 -2.05 -0.05 0.07 -0.04 2.02 -0.04 1a59A1 PRO 131 HG2 -0.31 0.05 0.04 -0.04 2.03 1.77 1a59A1 PRO 131 HG3 -0.20 -0.06 0.04 -0.04 2.03 1.77 1a59A1 PRO 131 HD2 0.04 0.38 -0.34 -0.04 3.68 3.72 1a59A1 PRO 131 HD3 0.30 0.22 0.03 -0.04 3.65 4.15 1a59A1 SER 132 H -0.16 0.51 -0.38 -0.55 8.46 7.88 1a59A1 SER 132 HA -0.13 0.05 0.43 -0.75 4.49 4.09 1a59A1 SER 132 HB2 -0.06 0.26 0.11 -0.04 3.95 4.22 1a59A1 SER 132 HB3 -0.06 -0.15 0.04 -0.04 3.93 3.72 1a59A1 VAL 133 H -0.25 0.42 -0.22 -0.55 8.24 7.64 1a59A1 VAL 133 HA -0.04 0.04 0.47 -0.75 4.13 3.85 1a59A1 VAL 133 HB -0.67 0.19 0.20 -0.04 2.12 1.80 1a59A1 VAL 133 HG13 -0.07 -0.02 -0.13 -0.04 0.97 0.70 1a59A1 VAL 133 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.89 1a59A1 VAL 134 H -0.41 0.38 -0.06 -0.55 8.24 7.59 1a59A1 VAL 134 HA -0.08 -0.01 0.26 -0.75 4.13 3.55 1a59A1 VAL 134 HB 0.09 0.10 0.09 -0.04 2.12 2.37 1a59A1 VAL 134 HG13 0.15 -0.01 -0.17 -0.04 0.97 0.90 1a59A1 VAL 134 HG23 -0.19 0.03 -0.06 -0.04 0.95 0.68 1a59A1 ALA 135 H -0.07 0.63 -0.09 -0.55 8.40 8.32 1a59A1 ALA 135 HA -0.01 0.00 0.40 -0.75 4.34 3.97 1a59A1 ALA 135 HB3 -0.06 0.06 -0.15 -0.04 1.41 1.22 1a59A1 TYR 136 H 0.05 0.45 -0.24 -0.55 8.29 8.01 1a59A1 TYR 136 HA -0.09 0.06 0.39 -0.75 4.56 4.17 1a59A1 TYR 136 HB2 -0.07 -0.01 0.13 -0.04 3.06 3.06 1a59A1 TYR 136 HB3 -0.07 0.11 0.15 -0.04 2.98 3.12 1a59A1 TYR 136 HD2 -0.05 0.01 -0.07 -0.04 7.15 7.00 1a59A1 TYR 136 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.76 1a59A1 ASP 137 H -0.05 0.54 -0.23 -0.55 8.40 8.11 1a59A1 ASP 137 HA -0.28 0.02 0.36 -0.75 4.63 3.98 1a59A1 ASP 137 HB2 -0.06 0.06 0.07 -0.04 2.71 2.74 1a59A1 ASP 137 HB3 -0.06 0.05 0.09 -0.04 2.70 2.74 1a59A1 GLN 138 H -0.08 0.49 -0.18 -0.55 8.47 8.15 1a59A1 GLN 138 HA -0.07 0.00 0.53 -0.75 4.36 4.07 1a59A1 GLN 138 HB2 0.01 -0.09 0.11 -0.04 2.15 2.14 1a59A1 GLN 138 HB3 -0.08 0.16 0.16 -0.04 2.02 2.21 1a59A1 GLN 138 HG2 -0.08 0.11 -0.22 -0.04 2.40 2.16 1a59A1 GLN 138 HG3 -0.01 -0.10 0.07 -0.04 2.39 2.31 1a59A1 GLN 138 HE21 -0.28 0.04 -0.07 -0.04 6.97 6.62 1a59A1 GLN 138 HE22 -0.28 0.13 -0.07 -0.04 7.69 7.43 1a59A1 ARG 139 H -0.14 0.55 -0.05 -0.55 8.46 8.27 1a59A1 ARG 139 HA -0.10 0.03 0.39 -0.75 4.34 3.91 1a59A1 ARG 139 HB2 -0.07 -0.00 -0.00 -0.04 1.90 1.78 1a59A1 ARG 139 HB3 -0.06 -0.09 -0.21 -0.04 1.80 1.39 1a59A1 ARG 139 HG2 -0.15 -0.02 0.07 -0.04 1.67 1.53 1a59A1 ARG 139 HG3 -0.16 0.11 0.17 -0.04 1.67 1.76 1a59A1 ARG 139 HD2 -0.19 0.19 0.02 -0.04 3.22 3.20 1a59A1 ARG 139 HD3 -0.07 -0.16 -0.05 -0.04 3.22 2.89 1a59A1 ARG 140 H -0.36 0.65 -0.17 -0.55 8.46 8.03 1a59A1 ARG 140 HA -0.16 0.19 0.48 -0.75 4.34 4.10 1a59A1 ARG 140 HB2 -0.28 -0.07 0.06 -0.04 1.90 1.57 1a59A1 ARG 140 HB3 -0.97 0.02 0.08 -0.04 1.80 0.89 1a59A1 ARG 140 HG2 -0.37 0.20 0.14 -0.04 1.67 1.60 1a59A1 ARG 140 HG3 -0.21 -0.03 -0.17 -0.04 1.67 1.22 1a59A1 ARG 140 HD2 -0.23 -0.02 -0.10 -0.04 3.22 2.83 1a59A1 ARG 140 HD3 -0.62 -0.07 -0.14 -0.04 3.22 2.35 1a59A1 ARG 141 H -0.15 0.35 -0.32 -0.55 8.46 7.80 1a59A1 ARG 141 HA -0.07 0.01 0.54 -0.75 4.34 4.07 1a59A1 ARG 141 HB2 -0.07 0.14 0.18 -0.04 1.90 2.11 1a59A1 ARG 141 HB3 -0.05 -0.07 0.13 -0.04 1.80 1.77 1a59A1 ARG 141 HG2 -0.06 0.11 0.17 -0.04 1.67 1.85 1a59A1 ARG 141 HG3 -0.11 0.08 0.14 -0.04 1.67 1.74 1a59A1 ARG 141 HD2 -0.07 -0.04 0.03 -0.04 3.22 3.11 1a59A1 ARG 141 HD3 -0.06 -0.09 0.03 -0.04 3.22 3.06 1a59A1 ARG 142 H -0.08 0.30 -0.39 -0.55 8.46 7.75 1a59A1 ARG 142 HA -0.03 0.07 0.67 -0.75 4.34 4.30 1a59A1 ARG 142 HB2 -0.05 0.08 0.11 -0.04 1.90 2.00 1a59A1 ARG 142 HB3 -0.02 -0.06 0.17 -0.04 1.80 1.85 1a59A1 ARG 142 HG2 -0.02 -0.07 -0.00 -0.04 1.67 1.54 1a59A1 ARG 142 HG3 -0.04 0.19 0.03 -0.04 1.67 1.81 1a59A1 ARG 142 HD2 -0.05 0.03 -0.08 -0.04 3.22 3.09 1a59A1 ARG 142 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 1a59A1 GLY 143 H -0.05 0.33 -0.62 -0.55 8.43 7.54 1a59A1 GLY 143 HA2 -0.03 0.03 0.31 -0.51 4.01 3.81 1a59A1 GLY 143 HA3 -0.02 -0.05 0.36 -0.51 4.01 3.79 1a59A1 GLU 144 H -0.05 0.70 -0.05 -0.55 8.60 8.66 1a59A1 GLU 144 HA -0.02 0.11 0.86 -0.75 4.29 4.49 1a59A1 GLU 144 HB2 -0.05 0.01 -0.00 -0.04 2.09 2.00 1a59A1 GLU 144 HB3 -0.04 -0.07 0.09 -0.04 1.99 1.93 1a59A1 GLU 144 HG2 -0.03 -0.04 -0.10 -0.04 2.34 2.14 1a59A1 GLU 144 HG3 -0.03 0.20 -0.35 -0.04 2.34 2.12 1a59A1 GLU 145 H -0.01 0.12 0.09 -0.55 8.60 8.26 1a59A1 GLU 145 HA 0.12 0.21 0.95 -0.75 4.29 4.81 1a59A1 GLU 145 HB2 0.00 0.01 0.05 -0.04 2.09 2.11 1a59A1 GLU 145 HB3 0.02 -0.02 0.09 -0.04 1.99 2.03 1a59A1 GLU 145 HG2 0.04 -0.01 -0.04 -0.04 2.34 2.29 1a59A1 GLU 145 HG3 0.02 0.02 -0.30 -0.04 2.34 2.04 1a59A1 LEU 146 H 0.06 0.05 0.11 -0.55 8.37 8.05 1a59A1 LEU 146 HA 0.10 0.09 0.40 -0.75 4.35 4.18 1a59A1 LEU 146 HB2 -0.43 0.00 0.10 -0.04 1.64 1.27 1a59A1 LEU 146 HB3 -0.15 -0.05 0.05 -0.04 1.64 1.45 1a59A1 LEU 146 HG -0.09 0.06 0.01 -0.04 1.64 1.58 1a59A1 LEU 146 HD13 -0.39 -0.02 -0.01 -0.04 0.93 0.47 1a59A1 LEU 146 HD23 -0.09 -0.03 -0.43 -0.04 0.89 0.30 1a59A1 ILE 147 H -0.06 0.24 0.16 -0.55 8.25 8.04 1a59A1 ILE 147 HA -0.07 0.08 0.84 -0.75 4.18 4.28 1a59A1 ILE 147 HB -0.26 0.18 0.23 -0.04 1.89 2.00 1a59A1 ILE 147 HG12 -0.21 -0.06 -0.03 -0.04 1.49 1.15 1a59A1 ILE 147 HG13 -0.15 0.13 -0.22 -0.04 1.21 0.93 1a59A1 ILE 147 HG23 -0.51 0.02 -0.13 -0.04 0.93 0.28 1a59A1 ILE 147 HD13 -0.42 0.03 -0.11 -0.04 0.88 0.34 1a59A1 GLU 148 H 0.04 0.10 0.07 -0.55 8.60 8.27 1a59A1 GLU 148 HA 0.02 0.05 0.45 -0.75 4.29 4.05 1a59A1 GLU 148 HB2 0.10 -0.01 0.06 -0.04 2.09 2.19 1a59A1 GLU 148 HB3 0.04 0.05 0.09 -0.04 1.99 2.12 1a59A1 GLU 148 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 1a59A1 GLU 148 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 1a59A1 PRO 149 HA 0.18 0.08 0.41 -0.51 4.44 4.60 1a59A1 PRO 149 HB2 0.03 -0.00 -0.09 -0.04 2.28 2.18 1a59A1 PRO 149 HB3 0.04 0.05 -0.01 -0.04 2.02 2.07 1a59A1 PRO 149 HG2 0.00 -0.07 -0.27 -0.04 2.03 1.65 1a59A1 PRO 149 HG3 0.01 0.14 -0.09 -0.04 2.03 2.05 1a59A1 PRO 149 HD2 0.02 0.06 0.15 -0.04 3.68 3.87 1a59A1 PRO 149 HD3 0.01 0.12 0.19 -0.04 3.65 3.93 1a59A1 ARG 150 H 0.07 0.19 0.11 -0.55 8.46 8.28 1a59A1 ARG 150 HA -0.04 0.20 0.94 -0.75 4.34 4.68 1a59A1 ARG 150 HB2 -0.35 0.01 0.09 -0.04 1.90 1.61 1a59A1 ARG 150 HB3 -0.26 -0.16 0.00 -0.04 1.80 1.34 1a59A1 ARG 150 HG2 -0.22 -0.01 -0.01 -0.04 1.67 1.39 1a59A1 ARG 150 HG3 -0.09 0.18 -0.31 -0.04 1.67 1.42 1a59A1 ARG 150 HD2 -0.96 0.06 -0.08 -0.04 3.22 2.19 1a59A1 ARG 150 HD3 -2.43 0.01 -0.10 -0.04 3.22 0.67 1a59A1 GLU 151 H -0.03 0.22 0.08 -0.55 8.60 8.33 1a59A1 GLU 151 HA 0.01 0.17 0.44 -0.75 4.29 4.16 1a59A1 GLU 151 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.09 1a59A1 GLU 151 HB3 -0.00 -0.00 0.05 -0.04 1.99 1.99 1a59A1 GLU 151 HG2 0.00 0.20 -0.00 -0.04 2.34 2.50 1a59A1 GLU 151 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.28 1a59A1 ASP 152 H -0.08 0.02 -0.45 -0.55 8.40 7.35 1a59A1 ASP 152 HA -0.02 0.16 0.60 -0.75 4.63 4.62 1a59A1 ASP 152 HB2 -0.06 0.00 0.09 -0.04 2.71 2.71 1a59A1 ASP 152 HB3 -0.06 -0.00 0.01 -0.04 2.70 2.60 1a59A1 LEU 153 H -0.04 0.49 -0.27 -0.55 8.37 8.00 1a59A1 LEU 153 HA -0.00 0.10 0.84 -0.75 4.35 4.53 1a59A1 LEU 153 HB2 -0.02 0.12 0.07 -0.04 1.64 1.77 1a59A1 LEU 153 HB3 0.02 -0.14 -0.12 -0.04 1.64 1.35 1a59A1 LEU 153 HG -0.24 -0.08 -0.16 -0.04 1.64 1.11 1a59A1 LEU 153 HD13 -0.30 0.02 -0.14 -0.04 0.93 0.47 1a59A1 LEU 153 HD23 -0.10 0.03 -0.14 -0.04 0.89 0.63 1a59A1 ASP 154 H 0.08 0.05 0.12 -0.55 8.40 8.11 1a59A1 ASP 154 HA 0.14 0.26 0.54 -0.75 4.63 4.82 1a59A1 ASP 154 HB2 0.20 -0.10 0.20 -0.04 2.71 2.97 1a59A1 ASP 154 HB3 0.12 0.14 0.11 -0.04 2.70 3.03 1a59A1 TYR 155 H 0.36 0.11 0.16 -0.55 8.29 8.37 1a59A1 TYR 155 HA 0.22 0.22 0.33 -0.75 4.56 4.58 1a59A1 TYR 155 HB2 0.31 0.07 0.14 -0.04 3.06 3.53 1a59A1 TYR 155 HB3 0.38 -0.20 0.18 -0.04 2.98 3.29 1a59A1 TYR 155 HD2 0.38 -0.04 -0.11 -0.04 7.15 7.34 1a59A1 TYR 155 HE2 0.34 0.17 -0.05 -0.04 6.85 7.27 1a59A1 SER 156 H 0.47 0.02 -0.06 -0.55 8.46 8.34 1a59A1 SER 156 HA 0.41 0.16 0.43 -0.75 4.49 4.75 1a59A1 SER 156 HB2 0.31 -0.07 0.10 -0.04 3.95 4.25 1a59A1 SER 156 HB3 0.41 0.12 0.03 -0.04 3.93 4.44 1a59A1 ALA 157 H 0.17 0.02 -0.17 -0.55 8.40 7.87 1a59A1 ALA 157 HA 0.09 0.07 0.44 -0.75 4.34 4.18 1a59A1 ALA 157 HB3 0.08 0.00 0.08 -0.04 1.41 1.53 1a59A1 ASN 158 H 0.12 0.65 -0.30 -0.55 8.53 8.45 1a59A1 ASN 158 HA 0.21 0.01 0.41 -0.75 4.76 4.64 1a59A1 ASN 158 HB2 0.08 0.09 -0.05 -0.04 2.88 2.95 1a59A1 ASN 158 HB3 0.05 0.11 0.01 -0.04 2.79 2.92 1a59A1 ASN 158 HD21 0.03 -0.02 -0.09 -0.04 7.03 6.92 1a59A1 ASN 158 HD22 -0.04 0.08 -0.17 -0.04 7.74 7.57 1a59A1 PHE 159 H 0.10 0.45 -0.16 -0.55 8.34 8.18 1a59A1 PHE 159 HA -0.10 0.04 0.35 -0.75 4.62 4.15 1a59A1 PHE 159 HB2 -0.27 0.16 0.19 -0.04 3.15 3.19 1a59A1 PHE 159 HB3 -0.44 0.01 0.14 -0.04 3.06 2.73 1a59A1 PHE 159 HD2 -0.03 -0.01 -0.05 -0.04 7.28 7.14 1a59A1 PHE 159 HE2 0.17 -0.01 -0.03 -0.04 7.38 7.46 1a59A1 PHE 159 HZ 0.10 -0.02 -0.04 -0.04 7.32 7.31 1a59A1 LEU 160 H -0.02 0.46 -0.11 -0.55 8.37 8.15 1a59A1 LEU 160 HA 0.03 0.05 0.34 -0.75 4.35 4.01 1a59A1 LEU 160 HB2 0.01 0.04 0.17 -0.04 1.64 1.82 1a59A1 LEU 160 HB3 0.12 0.02 -0.02 -0.04 1.64 1.72 1a59A1 LEU 160 HG 0.02 0.01 -0.01 -0.04 1.64 1.61 1a59A1 LEU 160 HD13 -0.13 0.01 -0.04 -0.04 0.93 0.73 1a59A1 LEU 160 HD23 -0.14 0.01 -0.10 -0.04 0.89 0.62 1a59A1 TRP 161 H 0.27 0.40 -0.29 -0.55 7.97 7.80 1a59A1 TRP 161 HA 0.05 0.09 0.33 -0.75 4.62 4.33 1a59A1 TRP 161 HB2 0.02 -0.09 0.02 -0.04 3.23 3.14 1a59A1 TRP 161 HB3 0.01 0.05 0.20 -0.04 3.23 3.45 1a59A1 TRP 161 HD1 -0.01 -0.03 -0.11 -0.04 7.22 7.03 1a59A1 TRP 161 HE1 -0.01 0.25 -0.15 -0.04 10.20 10.25 1a59A1 TRP 161 HE3 0.02 -0.07 -0.47 -0.04 7.59 7.03 1a59A1 TRP 161 HZ2 0.00 0.00 -0.08 -0.04 7.44 7.32 1a59A1 TRP 161 HZ3 0.02 -0.03 -0.19 -0.04 7.13 6.88 1a59A1 TRP 161 HH2 0.01 0.02 -0.07 -0.04 7.19 7.11 1a59A1 MET 162 H 0.08 0.66 -0.05 -0.55 8.47 8.62 1a59A1 MET 162 HA -0.44 0.05 0.35 -0.75 4.52 3.72 1a59A1 MET 162 HB2 -0.05 0.05 0.04 -0.04 2.15 2.14 1a59A1 MET 162 HB3 -0.09 -0.02 0.01 -0.04 2.03 1.88 1a59A1 MET 162 HG2 0.10 0.12 -0.31 -0.04 2.63 2.51 1a59A1 MET 162 HG3 0.18 0.07 -0.02 -0.04 2.56 2.75 1a59A1 MET 162 HE3 -0.18 0.03 -0.29 -0.04 2.10 1.62 1a59A1 THR 163 H -0.14 0.28 -0.36 -0.55 8.28 7.52 1a59A1 THR 163 HA -0.27 0.06 0.57 -0.75 4.39 3.99 1a59A1 THR 163 HB -0.69 0.06 0.13 -0.04 4.32 3.77 1a59A1 THR 163 HG23 -0.96 -0.01 -0.09 -0.04 1.22 0.12 1a59A1 PHE 164 H -0.22 0.48 0.03 -0.55 8.34 8.08 1a59A1 PHE 164 HA -0.17 0.23 0.85 -0.75 4.62 4.77 1a59A1 PHE 164 HB2 -0.13 0.09 0.10 -0.04 3.15 3.16 1a59A1 PHE 164 HB3 -0.12 -0.04 0.09 -0.04 3.06 2.94 1a59A1 PHE 164 HD2 -0.19 0.04 0.03 -0.04 7.28 7.13 1a59A1 PHE 164 HE2 -0.56 0.03 -0.09 -0.04 7.38 6.72 1a59A1 PHE 164 HZ -1.05 -0.14 -0.52 -0.04 7.32 5.57 1a59A1 GLY 165 H -0.47 0.61 -0.00 -0.55 8.43 8.02 1a59A1 GLY 165 HA2 -1.11 0.02 0.30 -0.51 4.01 2.70 1a59A1 GLY 165 HA3 -0.38 0.06 0.43 -0.51 4.01 3.60 1a59A1 GLU 166 H -0.08 0.28 -0.22 -0.55 8.60 8.04 1a59A1 GLU 166 HA 0.36 0.04 0.60 -0.75 4.29 4.54 1a59A1 GLU 166 HB2 0.06 0.11 -0.18 -0.04 2.09 2.04 1a59A1 GLU 166 HB3 0.06 0.01 -0.12 -0.04 1.99 1.90 1a59A1 GLU 166 HG2 0.11 0.20 -0.14 -0.04 2.34 2.47 1a59A1 GLU 166 HG3 0.13 -0.08 0.07 -0.04 2.34 2.42 1a59A1 GLU 167 H 0.37 0.10 0.08 -0.55 8.60 8.60 1a59A1 GLU 167 HA 0.33 0.02 0.50 -0.75 4.29 4.39 1a59A1 GLU 167 HB2 0.11 -0.01 0.09 -0.04 2.09 2.24 1a59A1 GLU 167 HB3 0.08 0.07 -0.01 -0.04 1.99 2.10 1a59A1 GLU 167 HG2 0.02 -0.01 0.00 -0.04 2.34 2.32 1a59A1 GLU 167 HG3 -0.03 0.01 0.01 -0.04 2.34 2.28 1a59A1 ALA 168 H 0.12 0.03 0.14 -0.55 8.40 8.15 1a59A1 ALA 168 HA 0.03 0.21 0.58 -0.75 4.34 4.40 1a59A1 ALA 168 HB3 0.03 -0.01 0.07 -0.04 1.41 1.45 1a59A1 ALA 169 H -0.04 0.14 0.15 -0.55 8.40 8.11 1a59A1 ALA 169 HA 0.01 0.21 0.51 -0.75 4.34 4.31 1a59A1 ALA 169 HB3 -0.05 0.01 0.13 -0.04 1.41 1.46 1a59A1 PRO 170 HA 0.00 0.06 0.42 -0.51 4.44 4.41 1a59A1 PRO 170 HB2 -0.01 0.02 0.09 -0.04 2.28 2.34 1a59A1 PRO 170 HB3 0.00 0.05 0.09 -0.04 2.02 2.13 1a59A1 PRO 170 HG2 0.00 0.08 0.10 -0.04 2.03 2.18 1a59A1 PRO 170 HG3 0.01 0.08 0.11 -0.04 2.03 2.18 1a59A1 PRO 170 HD2 0.00 0.10 0.22 -0.04 3.68 3.97 1a59A1 PRO 170 HD3 0.01 0.22 0.25 -0.04 3.65 4.08 1a59A1 GLU 171 H -0.08 0.17 -0.16 -0.55 8.60 7.98 1a59A1 GLU 171 HA -0.05 0.10 0.39 -0.75 4.29 3.97 1a59A1 GLU 171 HB2 -0.28 0.01 0.01 -0.04 2.09 1.79 1a59A1 GLU 171 HB3 -0.12 0.06 -0.02 -0.04 1.99 1.87 1a59A1 GLU 171 HG2 0.00 0.08 0.02 -0.04 2.34 2.41 1a59A1 GLU 171 HG3 -0.02 0.01 0.02 -0.04 2.34 2.30 1a59A1 VAL 172 H -0.23 0.12 -0.35 -0.55 8.24 7.24 1a59A1 VAL 172 HA -0.07 0.11 0.45 -0.75 4.13 3.86 1a59A1 VAL 172 HB -0.09 0.04 0.11 -0.04 2.12 2.14 1a59A1 VAL 172 HG13 0.06 0.03 -0.10 -0.04 0.97 0.92 1a59A1 VAL 172 HG23 -0.46 0.01 0.01 -0.04 0.95 0.47 1a59A1 VAL 173 H 0.00 0.55 -0.09 -0.55 8.24 8.15 1a59A1 VAL 173 HA 0.13 0.08 0.36 -0.75 4.13 3.93 1a59A1 VAL 173 HB 0.09 -0.05 -0.11 -0.04 2.12 2.01 1a59A1 VAL 173 HG13 0.04 0.02 -0.06 -0.04 0.97 0.93 1a59A1 VAL 173 HG23 0.10 -0.02 -0.12 -0.04 0.95 0.87 1a59A1 GLU 174 H 0.03 0.45 -0.39 -0.55 8.60 8.14 1a59A1 GLU 174 HA 0.07 -0.02 0.38 -0.75 4.29 3.96 1a59A1 GLU 174 HB2 0.02 0.06 0.11 -0.04 2.09 2.23 1a59A1 GLU 174 HB3 -0.00 0.12 0.17 -0.04 1.99 2.23 1a59A1 GLU 174 HG2 0.00 -0.00 -0.19 -0.04 2.34 2.11 1a59A1 GLU 174 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 1a59A1 ALA 175 H 0.03 0.57 -0.07 -0.55 8.40 8.38 1a59A1 ALA 175 HA -0.01 0.02 0.50 -0.75 4.34 4.09 1a59A1 ALA 175 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1a59A1 PHE 176 H 0.22 0.45 -0.36 -0.55 8.34 8.10 1a59A1 PHE 176 HA 0.08 0.06 0.47 -0.75 4.62 4.48 1a59A1 PHE 176 HB2 0.11 0.11 0.06 -0.04 3.15 3.39 1a59A1 PHE 176 HB3 0.09 0.03 0.12 -0.04 3.06 3.26 1a59A1 PHE 176 HD2 0.14 -0.03 -0.11 -0.04 7.28 7.24 1a59A1 PHE 176 HE2 -0.34 0.00 -0.06 -0.04 7.38 6.94 1a59A1 PHE 176 HZ -1.66 0.02 -0.05 -0.04 7.32 5.59 1a59A1 ASN 177 H 0.20 0.59 -0.08 -0.55 8.53 8.70 1a59A1 ASN 177 HA 0.15 -0.08 0.47 -0.75 4.76 4.54 1a59A1 ASN 177 HB2 0.21 -0.06 0.18 -0.04 2.88 3.17 1a59A1 ASN 177 HB3 0.11 0.26 0.25 -0.04 2.79 3.36 1a59A1 ASN 177 HD21 0.09 0.13 0.14 -0.04 7.03 7.36 1a59A1 ASN 177 HD22 0.06 0.19 -0.02 -0.04 7.74 7.93 1a59A1 VAL 178 H 0.00 0.53 -0.18 -0.55 8.24 8.04 1a59A1 VAL 178 HA -0.04 0.05 0.42 -0.75 4.13 3.80 1a59A1 VAL 178 HB -0.07 0.11 0.15 -0.04 2.12 2.26 1a59A1 VAL 178 HG13 -0.11 -0.02 -0.14 -0.04 0.97 0.66 1a59A1 VAL 178 HG23 -0.03 0.10 0.07 -0.04 0.95 1.04 1a59A1 SER 179 H -0.16 0.43 -0.30 -0.55 8.46 7.89 1a59A1 SER 179 HA -0.32 -0.02 0.38 -0.75 4.49 3.77 1a59A1 SER 179 HB2 -0.29 -0.07 0.03 -0.04 3.95 3.58 1a59A1 SER 179 HB3 -0.29 0.08 0.10 -0.04 3.93 3.78 1a59A1 MET 180 H -0.28 0.41 -0.30 -0.55 8.47 7.76 1a59A1 MET 180 HA -0.33 0.06 0.44 -0.75 4.52 3.93 1a59A1 MET 180 HB2 -0.42 0.10 0.18 -0.04 2.15 1.96 1a59A1 MET 180 HB3 -1.67 -0.05 0.01 -0.04 2.03 0.28 1a59A1 MET 180 HG2 -0.67 0.28 0.05 -0.04 2.63 2.25 1a59A1 MET 180 HG3 -0.11 -0.13 -0.03 -0.04 2.56 2.26 1a59A1 MET 180 HE3 -0.55 0.01 -0.14 -0.04 2.10 1.37 1a59A1 ILE 181 H -0.07 0.47 -0.15 -0.55 8.25 7.95 1a59A1 ILE 181 HA 0.25 0.01 0.41 -0.75 4.18 4.10 1a59A1 ILE 181 HB 0.00 0.16 0.13 -0.04 1.89 2.14 1a59A1 ILE 181 HG12 0.21 -0.09 -0.10 -0.04 1.49 1.47 1a59A1 ILE 181 HG13 0.17 0.06 0.01 -0.04 1.21 1.41 1a59A1 ILE 181 HG23 0.06 -0.02 -0.21 -0.04 0.93 0.72 1a59A1 ILE 181 HD13 0.06 -0.02 -0.35 -0.04 0.88 0.52 1a59A1 LEU 182 H -0.13 0.51 -0.16 -0.55 8.37 8.04 1a59A1 LEU 182 HA -0.08 0.02 0.42 -0.75 4.35 3.95 1a59A1 LEU 182 HB2 -0.38 0.09 0.08 -0.04 1.64 1.39 1a59A1 LEU 182 HB3 -0.32 -0.12 0.01 -0.04 1.64 1.17 1a59A1 LEU 182 HG -0.16 0.28 0.04 -0.04 1.64 1.75 1a59A1 LEU 182 HD13 -0.24 -0.02 -0.12 -0.04 0.93 0.52 1a59A1 LEU 182 HD23 -0.16 -0.04 -0.04 -0.04 0.89 0.62 1a59A1 TYR 183 H -0.09 0.41 -0.35 -0.55 8.29 7.71 1a59A1 TYR 183 HA -0.27 0.04 0.57 -0.75 4.56 4.14 1a59A1 TYR 183 HB2 -0.31 0.23 0.12 -0.04 3.06 3.06 1a59A1 TYR 183 HB3 -0.37 -0.04 0.04 -0.04 2.98 2.57 1a59A1 TYR 183 HD2 -0.68 0.05 -0.06 -0.04 7.15 6.43 1a59A1 TYR 183 HE2 -0.37 -0.04 -0.10 -0.04 6.85 6.30 1a59A1 ALA 184 H 0.12 0.24 -0.50 -0.55 8.40 7.72 1a59A1 ALA 184 HA 0.03 0.06 0.04 -0.75 4.34 3.72 1a59A1 ALA 184 HB3 0.10 0.03 0.06 -0.04 1.41 1.55 1a59A1 GLU 185 H 0.16 0.29 -0.21 -0.55 8.60 8.30 1a59A1 GLU 185 HA 0.07 0.07 0.71 -0.75 4.29 4.38 1a59A1 GLU 185 HB2 -0.23 0.09 -0.16 -0.04 2.09 1.75 1a59A1 GLU 185 HB3 -0.89 0.02 -0.15 -0.04 1.99 0.92 1a59A1 GLU 185 HG2 -0.19 0.09 -0.16 -0.04 2.34 2.04 1a59A1 GLU 185 HG3 0.08 -0.06 -0.41 -0.04 2.34 1.91 1a59A1 HIS 186 H 0.24 0.17 -0.01 -0.55 8.41 8.27 1a59A1 HIS 186 HA 0.20 0.08 0.42 -0.75 4.63 4.58 1a59A1 HIS 186 HB2 0.25 0.13 -0.47 -0.04 3.26 3.13 1a59A1 HIS 186 HB3 0.25 -0.07 0.08 -0.04 3.20 3.42 1a59A1 HIS 186 HD2 0.23 0.17 0.10 -0.04 6.97 7.42 1a59A1 HIS 186 HE1 -0.24 -0.09 -0.01 -0.04 7.75 7.36 1a59A1 SER 187 H 0.15 0.11 -0.02 -0.55 8.46 8.16 1a59A1 SER 187 HA 0.11 0.08 0.29 -0.75 4.49 4.21 1a59A1 SER 187 HB2 -0.15 -0.02 -0.12 -0.04 3.95 3.62 1a59A1 SER 187 HB3 -0.16 0.11 -0.16 -0.04 3.93 3.67 1a59A1 PHE 188 H -0.05 0.14 0.10 -0.55 8.34 7.98 1a59A1 PHE 188 HA -0.00 0.16 0.66 -0.75 4.62 4.69 1a59A1 PHE 188 HB2 -0.08 0.01 0.20 -0.04 3.15 3.23 1a59A1 PHE 188 HB3 -0.10 0.05 0.16 -0.04 3.06 3.13 1a59A1 PHE 188 HD2 -0.02 -0.01 -0.24 -0.04 7.28 6.96 1a59A1 PHE 188 HE2 0.24 -0.03 -0.13 -0.04 7.38 7.42 1a59A1 PHE 188 HZ 0.14 0.17 -0.19 -0.04 7.32 7.41 1a59A1 ASN 189 H 0.19 0.36 -0.18 -0.55 8.53 8.34 1a59A1 ASN 189 HA 0.04 0.13 0.52 -0.75 4.76 4.70 1a59A1 ASN 189 HB2 0.18 -0.09 0.13 -0.04 2.88 3.05 1a59A1 ASN 189 HB3 0.28 0.12 0.09 -0.04 2.79 3.23 1a59A1 ASN 189 HD21 0.28 -0.05 -0.07 -0.04 7.03 7.15 1a59A1 ASN 189 HD22 0.27 0.50 -0.09 -0.04 7.74 8.38 1a59A1 ALA 190 H -0.27 0.17 0.14 -0.55 8.40 7.89 1a59A1 ALA 190 HA 0.01 0.16 0.31 -0.75 4.34 4.06 1a59A1 ALA 190 HB3 -0.26 0.03 0.08 -0.04 1.41 1.21 1a59A1 SER 191 H 0.37 0.08 -0.15 -0.55 8.46 8.21 1a59A1 SER 191 HA 0.01 0.12 0.49 -0.75 4.49 4.36 1a59A1 SER 191 HB2 0.16 0.13 0.06 -0.04 3.95 4.26 1a59A1 SER 191 HB3 0.37 -0.03 0.02 -0.04 3.93 4.26 1a59A1 THR 192 H 0.32 0.06 -0.23 -0.55 8.28 7.89 1a59A1 THR 192 HA 0.13 0.08 0.46 -0.75 4.39 4.31 1a59A1 THR 192 HB 0.17 0.01 0.14 -0.04 4.32 4.59 1a59A1 THR 192 HG23 -0.31 0.03 -0.13 -0.04 1.22 0.78 1a59A1 PHE 193 H 0.16 0.65 -0.21 -0.55 8.34 8.39 1a59A1 PHE 193 HA -0.26 0.05 0.39 -0.75 4.62 4.05 1a59A1 PHE 193 HB2 -0.08 0.09 -0.10 -0.04 3.15 3.02 1a59A1 PHE 193 HB3 -0.09 0.05 -0.04 -0.04 3.06 2.94 1a59A1 PHE 193 HD2 -0.36 -0.03 -0.07 -0.04 7.28 6.78 1a59A1 PHE 193 HE2 -0.19 0.01 -0.05 -0.04 7.38 7.11 1a59A1 PHE 193 HZ -0.09 0.04 -0.03 -0.04 7.32 7.20 1a59A1 THR 194 H -0.03 0.46 -0.24 -0.55 8.28 7.92 1a59A1 THR 194 HA -0.18 0.04 0.41 -0.75 4.39 3.91 1a59A1 THR 194 HB -0.17 0.08 0.14 -0.04 4.32 4.32 1a59A1 THR 194 HG23 -0.15 0.02 -0.24 -0.04 1.22 0.81 1a59A1 ALA 195 H -0.25 0.40 -0.28 -0.55 8.40 7.72 1a59A1 ALA 195 HA -0.24 0.04 0.40 -0.75 4.34 3.78 1a59A1 ALA 195 HB3 -0.28 0.03 0.05 -0.04 1.41 1.17 1a59A1 ARG 196 H -0.24 0.37 -0.27 -0.55 8.46 7.77 1a59A1 ARG 196 HA -0.14 0.05 0.49 -0.75 4.34 3.98 1a59A1 ARG 196 HB2 -0.47 0.05 0.12 -0.04 1.90 1.56 1a59A1 ARG 196 HB3 -0.27 0.02 0.03 -0.04 1.80 1.54 1a59A1 ARG 196 HG2 -0.00 0.01 -0.15 -0.04 1.67 1.49 1a59A1 ARG 196 HG3 -0.10 0.21 -0.00 -0.04 1.67 1.74 1a59A1 ARG 196 HD2 0.28 -0.10 -0.07 -0.04 3.22 3.29 1a59A1 ARG 196 HD3 -0.53 -0.04 -0.09 -0.04 3.22 2.52 1a59A1 VAL 197 H -0.44 0.54 -0.13 -0.55 8.24 7.66 1a59A1 VAL 197 HA -0.31 0.04 0.48 -0.75 4.13 3.59 1a59A1 VAL 197 HB -0.28 0.05 0.16 -0.04 2.12 2.01 1a59A1 VAL 197 HG13 -0.15 0.00 -0.05 -0.04 0.97 0.73 1a59A1 VAL 197 HG23 -0.70 0.06 0.03 -0.04 0.95 0.30 1a59A1 ILE 198 H -0.19 0.55 -0.11 -0.55 8.25 7.95 1a59A1 ILE 198 HA -0.10 0.03 0.40 -0.75 4.18 3.75 1a59A1 ILE 198 HB -0.14 0.08 0.12 -0.04 1.89 1.90 1a59A1 ILE 198 HG12 -0.10 -0.04 -0.01 -0.04 1.49 1.30 1a59A1 ILE 198 HG13 -0.14 0.15 0.08 -0.04 1.21 1.26 1a59A1 ILE 198 HG23 -0.08 -0.01 -0.32 -0.04 0.93 0.48 1a59A1 ILE 198 HD13 -0.14 0.01 -0.04 -0.04 0.88 0.68 1a59A1 THR 199 H -0.13 0.43 -0.28 -0.55 8.28 7.75 1a59A1 THR 199 HA -0.06 0.12 0.41 -0.75 4.39 4.10 1a59A1 THR 199 HB -0.08 0.08 0.15 -0.04 4.32 4.43 1a59A1 THR 199 HG23 -0.04 0.04 -0.05 -0.04 1.22 1.13 1a59A1 SER 200 H -0.12 0.47 -0.26 -0.55 8.46 8.00 1a59A1 SER 200 HA -0.06 0.03 0.29 -0.75 4.49 4.00 1a59A1 SER 200 HB2 -0.08 0.19 0.24 -0.04 3.95 4.26 1a59A1 SER 200 HB3 -0.14 0.19 0.24 -0.04 3.93 4.19 1a59A1 THR 201 H -0.07 0.25 -0.76 -0.55 8.28 7.16 1a59A1 THR 201 HA -0.04 0.07 0.60 -0.75 4.39 4.26 1a59A1 THR 201 HB -0.06 0.19 0.11 -0.04 4.32 4.52 1a59A1 THR 201 HG23 -0.04 -0.07 -0.06 -0.04 1.22 1.00 1a59A1 LEU 202 H -0.04 0.61 -0.22 -0.55 8.37 8.16 1a59A1 LEU 202 HA -0.03 0.13 0.32 -0.75 4.35 4.01 1a59A1 LEU 202 HB2 -0.02 0.22 0.28 -0.04 1.64 2.08 1a59A1 LEU 202 HB3 -0.02 -0.10 0.22 -0.04 1.64 1.70 1a59A1 LEU 202 HG -0.02 0.03 -0.33 -0.04 1.64 1.28 1a59A1 LEU 202 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1a59A1 LEU 202 HD23 -0.02 0.03 0.01 -0.04 0.89 0.87 1a59A1 ALA 203 H -0.04 0.15 -0.08 -0.55 8.40 7.89 1a59A1 ALA 203 HA -0.02 0.05 0.47 -0.75 4.34 4.08 1a59A1 ALA 203 HB3 -0.04 0.00 0.00 -0.04 1.41 1.34 1a59A1 ASP 204 H -0.01 0.06 0.10 -0.55 8.40 8.00 1a59A1 ASP 204 HA -0.02 0.22 0.38 -0.75 4.63 4.46 1a59A1 ASP 204 HB2 0.03 0.00 0.19 -0.04 2.71 2.89 1a59A1 ASP 204 HB3 0.01 0.16 0.14 -0.04 2.70 2.97 1a59A1 LEU 205 H -0.03 0.26 0.14 -0.55 8.37 8.19 1a59A1 LEU 205 HA -0.07 0.11 0.35 -0.75 4.35 3.99 1a59A1 LEU 205 HB2 -0.09 0.08 0.14 -0.04 1.64 1.73 1a59A1 LEU 205 HB3 -0.18 -0.01 0.14 -0.04 1.64 1.55 1a59A1 LEU 205 HG -0.09 -0.04 0.00 -0.04 1.64 1.47 1a59A1 LEU 205 HD13 -0.10 0.01 0.05 -0.04 0.93 0.84 1a59A1 LEU 205 HD23 -0.41 -0.00 -0.25 -0.04 0.89 0.18 1a59A1 HIS 206 H 0.04 0.18 -0.08 -0.55 8.41 8.00 1a59A1 HIS 206 HA -0.01 0.05 0.36 -0.75 4.63 4.28 1a59A1 HIS 206 HB2 -0.02 0.03 0.05 -0.04 3.26 3.29 1a59A1 HIS 206 HB3 0.01 0.10 0.03 -0.04 3.20 3.29 1a59A1 HIS 206 HD2 -0.13 0.04 0.05 -0.04 6.97 6.88 1a59A1 HIS 206 HE1 0.05 0.03 -0.09 -0.04 7.75 7.69 1a59A1 SER 207 H 0.04 0.15 -0.39 -0.55 8.46 7.70 1a59A1 SER 207 HA 0.00 0.06 0.40 -0.75 4.49 4.19 1a59A1 SER 207 HB2 -0.02 0.23 -0.01 -0.04 3.95 4.11 1a59A1 SER 207 HB3 -0.03 0.02 -0.07 -0.04 3.93 3.81 1a59A1 ALA 208 H -0.06 0.47 -0.24 -0.55 8.40 8.02 1a59A1 ALA 208 HA -0.14 0.02 0.38 -0.75 4.34 3.85 1a59A1 ALA 208 HB3 -0.11 0.05 0.08 -0.04 1.41 1.39 1a59A1 VAL 209 H -0.11 0.61 -0.04 -0.55 8.24 8.15 1a59A1 VAL 209 HA -0.43 -0.00 0.40 -0.75 4.13 3.34 1a59A1 VAL 209 HB -0.03 0.07 0.08 -0.04 2.12 2.19 1a59A1 VAL 209 HG13 0.13 -0.01 -0.13 -0.04 0.97 0.91 1a59A1 VAL 209 HG23 0.03 0.05 -0.03 -0.04 0.95 0.96 1a59A1 THR 210 H -0.06 0.59 -0.25 -0.55 8.28 8.01 1a59A1 THR 210 HA -0.03 -0.02 0.31 -0.75 4.39 3.89 1a59A1 THR 210 HB -0.03 0.12 0.10 -0.04 4.32 4.47 1a59A1 THR 210 HG23 0.00 -0.00 -0.03 -0.04 1.22 1.15 1a59A1 GLY 211 H -0.15 0.46 -0.33 -0.55 8.43 7.86 1a59A1 GLY 211 HA2 -0.10 0.04 0.50 -0.51 4.01 3.93 1a59A1 GLY 211 HA3 -0.14 0.11 0.26 -0.51 4.01 3.73 1a59A1 ALA 212 H -0.43 0.56 -0.12 -0.55 8.40 7.87 1a59A1 ALA 212 HA -0.41 -0.02 0.49 -0.75 4.34 3.64 1a59A1 ALA 212 HB3 -1.55 0.01 0.08 -0.04 1.41 -0.09 1a59A1 ILE 213 H -0.38 0.63 -0.25 -0.55 8.25 7.71 1a59A1 ILE 213 HA 0.12 -0.04 0.37 -0.75 4.18 3.88 1a59A1 ILE 213 HB -0.03 0.20 0.09 -0.04 1.89 2.11 1a59A1 ILE 213 HG12 0.26 -0.09 -0.06 -0.04 1.49 1.55 1a59A1 ILE 213 HG13 -0.06 0.20 -0.04 -0.04 1.21 1.27 1a59A1 ILE 213 HG23 0.10 -0.04 -0.18 -0.04 0.93 0.78 1a59A1 ILE 213 HD13 0.10 -0.02 -0.22 -0.04 0.88 0.69 1a59A1 GLY 214 H -0.09 0.40 -0.31 -0.55 8.43 7.89 1a59A1 GLY 214 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 1a59A1 GLY 214 HA3 -0.04 0.11 0.30 -0.51 4.01 3.88 1a59A1 ALA 215 H -0.07 0.42 -0.24 -0.55 8.40 7.97 1a59A1 ALA 215 HA 0.03 0.05 0.40 -0.75 4.34 4.06 1a59A1 ALA 215 HB3 0.02 0.00 0.00 -0.04 1.41 1.39 1a59A1 LEU 216 H 0.05 0.67 -0.09 -0.55 8.37 8.45 1a59A1 LEU 216 HA -0.18 -0.18 0.44 -0.75 4.35 3.67 1a59A1 LEU 216 HB2 0.22 0.06 0.11 -0.04 1.64 1.99 1a59A1 LEU 216 HB3 0.06 0.15 0.08 -0.04 1.64 1.88 1a59A1 LEU 216 HG -0.46 -0.06 0.00 -0.04 1.64 1.07 1a59A1 LEU 216 HD13 -1.38 -0.05 0.07 -0.04 0.93 -0.48 1a59A1 LEU 216 HD23 -0.46 0.01 -0.13 -0.04 0.89 0.27 1a59A1 LYS 217 H 0.02 0.43 -0.51 -0.55 8.42 7.81 1a59A1 LYS 217 HA 0.01 -0.06 0.26 -0.75 4.32 3.77 1a59A1 LYS 217 HB2 0.00 0.02 0.05 -0.04 1.87 1.90 1a59A1 LYS 217 HB3 -0.02 0.27 0.11 -0.04 1.79 2.11 1a59A1 LYS 217 HG2 -0.14 -0.00 -0.24 -0.04 1.46 1.03 1a59A1 LYS 217 HG3 -0.22 -0.11 0.02 -0.04 1.46 1.11 1a59A1 LYS 217 HD2 -0.07 -0.05 -0.07 -0.04 1.69 1.46 1a59A1 LYS 217 HD3 -0.08 0.08 -0.03 -0.04 1.68 1.60 1a59A1 LYS 217 HE2 -0.32 0.03 -0.03 -0.04 2.99 2.63 1a59A1 LYS 217 HE3 -0.71 -0.12 -0.01 -0.04 2.99 2.11 1a59A1 GLY 218 H 0.04 0.32 -0.18 -0.55 8.43 8.06 1a59A1 GLY 218 HA2 0.02 0.13 0.35 -0.51 4.01 3.99 1a59A1 GLY 218 HA3 0.05 0.03 0.31 -0.51 4.01 3.89 1a59A1 PRO 219 HA 0.10 0.01 0.06 -0.51 4.44 4.10 1a59A1 PRO 219 HB2 0.09 0.06 -0.04 -0.04 2.28 2.35 1a59A1 PRO 219 HB3 0.09 0.07 0.06 -0.04 2.02 2.20 1a59A1 PRO 219 HG2 0.06 0.01 0.04 -0.04 2.03 2.09 1a59A1 PRO 219 HG3 0.05 0.10 0.05 -0.04 2.03 2.20 1a59A1 PRO 219 HD2 0.03 0.08 0.22 -0.04 3.68 3.98 1a59A1 PRO 219 HD3 0.03 0.20 0.17 -0.04 3.65 4.02 1a59A1 LEU 220 H 0.08 0.07 -0.38 -0.55 8.37 7.59 1a59A1 LEU 220 HA 0.09 0.16 0.57 -0.75 4.35 4.41 1a59A1 LEU 220 HB2 0.05 -0.04 0.03 -0.04 1.64 1.63 1a59A1 LEU 220 HB3 0.04 -0.01 -0.04 -0.04 1.64 1.59 1a59A1 LEU 220 HG 0.04 0.03 0.02 -0.04 1.64 1.69 1a59A1 LEU 220 HD13 0.06 0.02 -0.11 -0.04 0.93 0.86 1a59A1 LEU 220 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1a59A1 HIS 221 H 0.16 0.34 -0.42 -0.55 8.41 7.95 1a59A1 HIS 221 HA 0.07 0.14 0.80 -0.75 4.63 4.88 1a59A1 HIS 221 HB2 0.03 -0.01 -0.02 -0.04 3.26 3.23 1a59A1 HIS 221 HB3 0.02 0.18 0.21 -0.04 3.20 3.57 1a59A1 HIS 221 HD2 0.03 0.14 -0.40 -0.04 6.97 6.69 1a59A1 HIS 221 HE1 0.16 0.04 0.02 -0.04 7.75 7.92 1a59A1 GLY 222 H -0.43 0.17 0.23 -0.55 8.43 7.86 1a59A1 GLY 222 HA2 0.14 -0.03 0.42 -0.51 4.01 4.02 1a59A1 GLY 222 HA3 -0.38 0.07 0.40 -0.51 4.01 3.59 1a59A1 GLY 223 H 0.05 0.50 -0.36 -0.55 8.43 8.08 1a59A1 GLY 223 HA2 0.11 -0.07 0.33 -0.51 4.01 3.87 1a59A1 GLY 223 HA3 0.08 0.21 -0.05 -0.51 4.01 3.75 1a59A1 ALA 224 H 0.14 0.46 -0.70 -0.55 8.40 7.76 1a59A1 ALA 224 HA 0.13 0.06 0.50 -0.75 4.34 4.28 1a59A1 ALA 224 HB3 0.15 0.03 0.04 -0.04 1.41 1.58 1a59A1 ASN 225 H 0.20 0.50 -0.14 -0.55 8.53 8.54 1a59A1 ASN 225 HA 0.17 0.17 0.52 -0.75 4.76 4.86 1a59A1 ASN 225 HB2 0.22 0.00 0.03 -0.04 2.88 3.09 1a59A1 ASN 225 HB3 0.23 -0.08 0.09 -0.04 2.79 2.99 1a59A1 ASN 225 HD21 0.19 0.12 -0.31 -0.04 7.03 6.98 1a59A1 ASN 225 HD22 0.19 -0.05 -0.09 -0.04 7.74 7.76 1a59A1 GLU 226 H 0.17 0.21 -0.25 -0.55 8.60 8.17 1a59A1 GLU 226 HA -0.06 0.11 0.48 -0.75 4.29 4.06 1a59A1 GLU 226 HB2 0.05 -0.12 0.10 -0.04 2.09 2.08 1a59A1 GLU 226 HB3 0.09 0.15 0.12 -0.04 1.99 2.31 1a59A1 GLU 226 HG2 -0.33 -0.03 -0.25 -0.04 2.34 1.69 1a59A1 GLU 226 HG3 -0.37 0.16 -0.16 -0.04 2.34 1.93 1a59A1 ALA 227 H 0.10 0.37 -0.15 -0.55 8.40 8.18 1a59A1 ALA 227 HA 0.16 0.04 0.42 -0.75 4.34 4.20 1a59A1 ALA 227 HB3 0.12 0.03 0.10 -0.04 1.41 1.62 1a59A1 VAL 228 H 0.07 0.49 -0.29 -0.55 8.24 7.97 1a59A1 VAL 228 HA -0.12 0.08 0.36 -0.75 4.13 3.69 1a59A1 VAL 228 HB 0.08 0.10 0.14 -0.04 2.12 2.40 1a59A1 VAL 228 HG13 -0.10 0.02 -0.07 -0.04 0.97 0.79 1a59A1 VAL 228 HG23 0.11 0.05 -0.19 -0.04 0.95 0.88 1a59A1 MET 229 H 0.06 0.32 -0.25 -0.55 8.47 8.05 1a59A1 MET 229 HA 0.19 0.06 0.40 -0.75 4.52 4.41 1a59A1 MET 229 HB2 0.36 0.03 0.06 -0.04 2.15 2.57 1a59A1 MET 229 HB3 -0.12 0.05 0.07 -0.04 2.03 1.99 1a59A1 MET 229 HG2 0.33 0.03 -0.05 -0.04 2.63 2.90 1a59A1 MET 229 HG3 0.10 -0.01 -0.07 -0.04 2.56 2.54 1a59A1 MET 229 HE3 0.14 0.00 -0.04 -0.04 2.10 2.16 1a59A1 HIS 230 H -0.08 0.50 -0.14 -0.55 8.41 8.14 1a59A1 HIS 230 HA -0.01 0.01 0.41 -0.75 4.63 4.29 1a59A1 HIS 230 HB2 0.01 0.10 0.17 -0.04 3.26 3.50 1a59A1 HIS 230 HB3 0.02 -0.02 -0.02 -0.04 3.20 3.14 1a59A1 HIS 230 HD2 0.03 -0.04 -0.12 -0.04 6.97 6.80 1a59A1 HIS 230 HE1 -0.06 -0.05 -0.03 -0.04 7.75 7.57 1a59A1 THR 231 H -0.07 0.50 -0.30 -0.55 8.28 7.86 1a59A1 THR 231 HA -0.21 0.00 0.47 -0.75 4.39 3.90 1a59A1 THR 231 HB -0.54 0.23 0.18 -0.04 4.32 4.15 1a59A1 THR 231 HG23 -1.54 -0.02 -0.10 -0.04 1.22 -0.48 1a59A1 PHE 232 H -0.20 0.36 -0.15 -0.55 8.34 7.80 1a59A1 PHE 232 HA -0.14 0.00 0.42 -0.75 4.62 4.15 1a59A1 PHE 232 HB2 -0.02 0.07 0.14 -0.04 3.15 3.30 1a59A1 PHE 232 HB3 -0.02 -0.04 0.01 -0.04 3.06 2.97 1a59A1 PHE 232 HD2 -0.06 -0.01 -0.07 -0.04 7.28 7.10 1a59A1 PHE 232 HE2 -0.10 0.03 -0.13 -0.04 7.38 7.14 1a59A1 PHE 232 HZ -0.13 -0.03 -0.06 -0.04 7.32 7.06 1a59A1 GLU 233 H 0.08 0.28 -0.41 -0.55 8.60 8.01 1a59A1 GLU 233 HA 0.08 -0.00 0.49 -0.75 4.29 4.10 1a59A1 GLU 233 HB2 0.12 0.11 0.17 -0.04 2.09 2.44 1a59A1 GLU 233 HB3 0.08 -0.07 0.01 -0.04 1.99 1.96 1a59A1 GLU 233 HG2 0.08 -0.05 0.01 -0.04 2.34 2.33 1a59A1 GLU 233 HG3 0.11 0.11 -0.00 -0.04 2.34 2.51 1a59A1 GLU 234 H 0.02 0.36 -0.11 -0.55 8.60 8.32 1a59A1 GLU 234 HA 0.07 -0.06 0.39 -0.75 4.29 3.95 1a59A1 GLU 234 HB2 -0.03 0.15 0.24 -0.04 2.09 2.40 1a59A1 GLU 234 HB3 0.21 -0.08 -0.03 -0.04 1.99 2.05 1a59A1 GLU 234 HG2 0.13 -0.06 0.03 -0.04 2.34 2.40 1a59A1 GLU 234 HG3 0.09 0.12 0.06 -0.04 2.34 2.56 1a59A1 ILE 235 H -0.08 0.41 -0.09 -0.55 8.25 7.94 1a59A1 ILE 235 HA 0.09 -0.05 0.44 -0.75 4.18 3.91 1a59A1 ILE 235 HB 0.04 0.08 -0.04 -0.04 1.89 1.92 1a59A1 ILE 235 HG12 -0.04 -0.06 0.02 -0.04 1.49 1.36 1a59A1 ILE 235 HG13 -0.44 0.17 0.12 -0.04 1.21 1.02 1a59A1 ILE 235 HG23 0.09 -0.01 -0.08 -0.04 0.93 0.89 1a59A1 ILE 235 HD13 -0.32 -0.04 -0.05 -0.04 0.88 0.43 1a59A1 GLY 236 H 0.06 -0.01 0.09 -0.55 8.43 8.02 1a59A1 GLY 236 HA2 0.04 0.11 0.42 -0.51 4.01 4.08 1a59A1 GLY 236 HA3 0.04 -0.10 0.28 -0.51 4.01 3.73 1a59A1 ILE 237 H 0.03 0.10 0.19 -0.55 8.25 8.02 1a59A1 ILE 237 HA -0.01 0.10 0.51 -0.75 4.18 4.02 1a59A1 ARG 238 H 0.01 0.01 0.03 -0.55 8.46 7.95 1a59A1 ARG 238 HA 0.00 0.01 0.31 -0.75 4.34 3.90 1a59A1 ARG 238 HB2 0.01 0.15 -0.25 -0.04 1.90 1.77 1a59A1 ARG 238 HB3 0.01 -0.08 0.15 -0.04 1.80 1.83 1a59A1 ARG 238 HG2 0.01 0.01 0.00 -0.04 1.67 1.66 1a59A1 ARG 238 HG3 0.02 -0.08 -0.35 -0.04 1.67 1.21 1a59A1 ARG 238 HD2 0.02 0.02 -0.14 -0.04 3.22 3.07 1a59A1 ARG 238 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 1a59A1 LYS 239 H 0.00 0.32 0.26 -0.55 8.42 8.45 1a59A1 LYS 239 HA -0.01 0.12 0.58 -0.75 4.32 4.26 1a59A1 LYS 239 HB2 -0.00 -0.01 0.02 -0.04 1.87 1.83 1a59A1 LYS 239 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.83 1a59A1 LYS 239 HG2 -0.01 0.03 0.06 -0.04 1.46 1.49 1a59A1 LYS 239 HG3 -0.01 -0.04 -0.58 -0.04 1.46 0.79 1a59A1 LYS 239 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.58 1a59A1 LYS 239 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1a59A1 LYS 239 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.94 1a59A1 LYS 239 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.83 1a59A1 ASP 240 H -0.00 0.18 0.08 -0.55 8.40 8.11 1a59A1 ASP 240 HA -0.00 0.02 0.37 -0.75 4.63 4.27 1a59A1 GLU 241 H 0.00 0.22 -0.60 -0.55 8.60 7.67 1a59A1 GLU 241 HA 0.01 -0.01 0.39 -0.75 4.29 3.92 1a59A1 SER 242 H 0.01 0.07 0.22 -0.55 8.46 8.22 1a59A1 SER 242 HA 0.01 0.19 0.53 -0.75 4.49 4.47 1a59A1 LEU 243 H 0.01 0.22 0.16 -0.55 8.37 8.22 1a59A1 LEU 243 HA 0.02 0.09 0.32 -0.75 4.35 4.02 1a59A1 ASP 244 H 0.02 -0.02 -0.71 -0.55 8.40 7.13 1a59A1 ASP 244 HA 0.02 0.09 0.39 -0.75 4.63 4.38 1a59A1 GLU 245 H 0.02 0.30 -0.12 -0.55 8.60 8.26 1a59A1 ALA 246 H 0.03 0.23 -0.26 -0.55 8.40 7.85 1a59A1 ALA 246 HA 0.04 0.10 0.17 -0.75 4.34 3.90 1a59A1 ALA 246 HB3 0.02 0.02 -0.23 -0.04 1.41 1.19 1a59A1 ALA 247 H 0.04 0.62 -0.03 -0.55 8.40 8.48 1a59A1 ALA 247 HA 0.07 -0.01 0.48 -0.75 4.34 4.12 1a59A1 ALA 247 HB3 0.04 0.00 0.11 -0.04 1.41 1.53 1a59A1 THR 248 H 0.04 0.74 -0.03 -0.55 8.28 8.48 1a59A1 THR 248 HA 0.04 0.02 0.49 -0.75 4.39 4.19 1a59A1 ARG 249 H 0.06 0.71 -0.03 -0.55 8.46 8.66 1a59A1 ARG 249 HA 0.09 0.01 0.46 -0.75 4.34 4.15 1a59A1 ARG 249 HB2 0.07 0.16 0.08 -0.04 1.90 2.17 1a59A1 ARG 249 HB3 0.10 -0.06 0.02 -0.04 1.80 1.82 1a59A1 ARG 249 HG2 0.06 -0.06 0.02 -0.04 1.67 1.65 1a59A1 ARG 249 HG3 0.05 0.11 0.13 -0.04 1.67 1.92 1a59A1 ARG 249 HD2 0.06 -0.02 0.01 -0.04 3.22 3.23 1a59A1 ARG 249 HD3 0.05 -0.06 -0.00 -0.04 3.22 3.16 1a59A1 SER 250 H 0.10 0.66 -0.07 -0.55 8.46 8.60 1a59A1 SER 250 HA 0.17 0.04 0.45 -0.75 4.49 4.40 1a59A1 SER 250 HB2 0.11 0.04 0.13 -0.04 3.95 4.19 1a59A1 SER 250 HB3 0.14 -0.07 -0.24 -0.04 3.93 3.73 1a59A1 LYS 251 H 0.09 0.64 -0.09 -0.55 8.42 8.50 1a59A1 LYS 251 HA 0.08 0.01 0.43 -0.75 4.32 4.09 1a59A1 LYS 251 HB2 0.05 0.04 0.17 -0.04 1.87 2.09 1a59A1 LYS 251 HB3 0.05 0.10 0.19 -0.04 1.79 2.08 1a59A1 LYS 251 HG2 0.03 -0.02 -0.14 -0.04 1.46 1.29 1a59A1 LYS 251 HG3 0.02 -0.03 0.08 -0.04 1.46 1.50 1a59A1 LYS 251 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1a59A1 LYS 251 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1a59A1 LYS 251 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1a59A1 LYS 251 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1a59A1 ALA 252 H 0.10 0.50 -0.31 -0.55 8.40 8.14 1a59A1 ALA 252 HA 0.04 -0.03 0.37 -0.75 4.34 3.98 1a59A1 ALA 252 HB3 0.08 0.03 0.12 -0.04 1.41 1.60 1a59A1 TRP 253 H 0.30 0.60 -0.15 -0.55 7.97 8.17 1a59A1 TRP 253 HA 0.02 0.01 0.46 -0.75 4.62 4.35 1a59A1 TRP 253 HB2 0.05 0.02 0.13 -0.04 3.23 3.38 1a59A1 TRP 253 HB3 0.05 0.11 0.18 -0.04 3.23 3.53 1a59A1 TRP 253 HD1 0.04 -0.00 -0.02 -0.04 7.22 7.19 1a59A1 TRP 253 HE1 0.03 -0.01 -0.01 -0.04 10.20 10.17 1a59A1 TRP 253 HE3 0.00 0.09 -0.31 -0.04 7.59 7.33 1a59A1 TRP 253 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.39 1a59A1 TRP 253 HZ3 -0.03 -0.02 -0.07 -0.04 7.13 6.97 1a59A1 TRP 253 HH2 0.01 -0.03 -0.01 -0.04 7.19 7.12 1a59A1 MET 254 H 0.35 0.59 -0.15 -0.55 8.47 8.71 1a59A1 MET 254 HA 0.08 -0.01 0.39 -0.75 4.52 4.23 1a59A1 MET 254 HB2 0.26 0.03 0.10 -0.04 2.15 2.50 1a59A1 MET 254 HB3 0.09 0.10 0.17 -0.04 2.03 2.35 1a59A1 MET 254 HG2 -0.02 -0.07 -0.10 -0.04 2.63 2.40 1a59A1 MET 254 HG3 0.02 -0.03 -0.03 -0.04 2.56 2.49 1a59A1 MET 254 HE3 -0.01 0.01 -0.10 -0.04 2.10 1.95 1a59A1 VAL 255 H 0.02 0.98 0.04 -0.55 8.24 8.72 1a59A1 VAL 255 HA -0.05 -0.01 0.39 -0.75 4.13 3.70 1a59A1 VAL 255 HB -0.01 0.08 0.17 -0.04 2.12 2.31 1a59A1 VAL 255 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.76 1a59A1 VAL 255 HG23 0.00 0.04 -0.00 -0.04 0.95 0.95 1a59A1 ASP 256 H -0.13 0.54 -0.27 -0.55 8.40 7.99 1a59A1 ASP 256 HA -0.12 0.00 0.40 -0.75 4.63 4.15 1a59A1 ASP 256 HB2 -0.29 0.12 0.12 -0.04 2.71 2.62 1a59A1 ASP 256 HB3 -0.17 -0.07 0.04 -0.04 2.70 2.47 1a59A1 ALA 257 H -0.47 0.46 -0.19 -0.55 8.40 7.66 1a59A1 ALA 257 HA -0.36 0.03 0.49 -0.75 4.34 3.74 1a59A1 ALA 257 HB3 -0.79 0.01 0.03 -0.04 1.41 0.61 1a59A1 LEU 258 H -0.18 0.82 0.01 -0.55 8.37 8.47 1a59A1 LEU 258 HA -0.09 0.11 0.37 -0.75 4.35 3.99 1a59A1 LEU 258 HB2 -0.08 0.20 0.13 -0.04 1.64 1.85 1a59A1 LEU 258 HB3 -0.06 -0.02 -0.04 -0.04 1.64 1.48 1a59A1 LEU 258 HG -0.05 -0.01 0.00 -0.04 1.64 1.54 1a59A1 LEU 258 HD13 -0.06 0.02 -0.04 -0.04 0.93 0.81 1a59A1 LEU 258 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.70 1a59A1 ALA 259 H -0.10 0.55 -0.17 -0.55 8.40 8.13 1a59A1 ALA 259 HA -0.05 0.03 0.47 -0.75 4.34 4.03 1a59A1 ALA 259 HB3 -0.06 0.00 0.09 -0.04 1.41 1.40 1a59A1 GLN 260 H -0.11 0.31 -0.56 -0.55 8.47 7.57 1a59A1 GLN 260 HA -0.06 0.08 0.67 -0.75 4.36 4.31 1a59A1 GLN 260 HB2 -0.12 0.11 0.15 -0.04 2.15 2.25 1a59A1 GLN 260 HB3 -0.07 -0.09 0.18 -0.04 2.02 1.99 1a59A1 GLN 260 HG2 -0.07 -0.07 0.01 -0.04 2.40 2.23 1a59A1 GLN 260 HG3 -0.11 0.24 0.07 -0.04 2.39 2.55 1a59A1 GLN 260 HE21 -0.12 -0.09 -0.04 -0.04 6.97 6.68 1a59A1 GLN 260 HE22 -0.14 0.13 -0.01 -0.04 7.69 7.63 1a59A1 LYS 261 H -0.06 0.35 -0.58 -0.55 8.42 7.58 1a59A1 LYS 261 HA -0.04 0.09 0.28 -0.75 4.32 3.90 1a59A1 LYS 261 HB2 -0.03 0.05 0.12 -0.04 1.87 1.97 1a59A1 LYS 261 HB3 -0.02 -0.07 0.13 -0.04 1.79 1.78 1a59A1 LYS 261 HG2 -0.03 0.01 -0.47 -0.04 1.46 0.93 1a59A1 LYS 261 HG3 -0.02 -0.08 -0.07 -0.04 1.46 1.24 1a59A1 LYS 261 HD2 -0.04 0.14 -0.10 -0.04 1.69 1.66 1a59A1 LYS 261 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 1a59A1 LYS 261 HE2 -0.02 -0.08 0.00 -0.04 2.99 2.85 1a59A1 LYS 261 HE3 -0.02 0.02 0.03 -0.04 2.99 2.98 1a59A1 LYS 262 H -0.08 0.48 -0.21 -0.55 8.42 8.06 1a59A1 LYS 262 HA -0.02 0.07 0.64 -0.75 4.32 4.26 1a59A1 LYS 262 HB2 -0.14 0.05 -0.05 -0.04 1.87 1.69 1a59A1 LYS 262 HB3 -0.05 0.00 -0.07 -0.04 1.79 1.64 1a59A1 LYS 262 HG2 -0.04 -0.06 -0.01 -0.04 1.46 1.31 1a59A1 LYS 262 HG3 -0.08 0.13 -0.11 -0.04 1.46 1.36 1a59A1 LYS 262 HD2 -0.23 -0.02 0.05 -0.04 1.69 1.45 1a59A1 LYS 262 HD3 -0.11 -0.04 -0.01 -0.04 1.68 1.47 1a59A1 LYS 262 HE2 -0.09 0.05 0.01 -0.04 2.99 2.92 1a59A1 LYS 262 HE3 -0.13 -0.03 -0.02 -0.04 2.99 2.78 1a59A1 LYS 263 H 0.02 0.09 0.11 -0.55 8.42 8.09 1a59A1 LYS 263 HA 0.03 0.17 0.66 -0.75 4.32 4.43 1a59A1 LYS 263 HB2 0.05 -0.06 0.06 -0.04 1.87 1.89 1a59A1 LYS 263 HB3 0.08 0.02 -0.12 -0.04 1.79 1.72 1a59A1 LYS 263 HG2 0.03 0.05 -0.05 -0.04 1.46 1.46 1a59A1 LYS 263 HG3 0.02 0.05 -0.09 -0.04 1.46 1.40 1a59A1 LYS 263 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 1a59A1 LYS 263 HD3 0.06 0.01 -0.05 -0.04 1.68 1.65 1a59A1 LYS 263 HE2 0.03 0.03 -0.04 -0.04 2.99 2.97 1a59A1 LYS 263 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 1a59A1 VAL 264 H 0.08 0.20 0.05 -0.55 8.24 8.02 1a59A1 VAL 264 HA 0.29 0.13 0.80 -0.75 4.13 4.60 1a59A1 VAL 264 HB 0.02 -0.02 0.07 -0.04 2.12 2.14 1a59A1 VAL 264 HG13 0.28 0.03 -0.11 -0.04 0.97 1.12 1a59A1 VAL 264 HG23 0.12 0.02 -0.11 -0.04 0.95 0.94 1a59A1 MET 265 H 0.22 0.17 0.03 -0.55 8.47 8.34 1a59A1 MET 265 HA 0.16 0.07 0.52 -0.75 4.52 4.52 1a59A1 MET 265 HB2 0.14 0.02 0.04 -0.04 2.15 2.31 1a59A1 MET 265 HB3 0.12 0.03 -0.05 -0.04 2.03 2.08 1a59A1 MET 265 HG2 0.12 -0.06 0.06 -0.04 2.63 2.71 1a59A1 MET 265 HG3 0.12 0.06 0.09 -0.04 2.56 2.80 1a59A1 MET 265 HE3 0.11 -0.02 -0.31 -0.04 2.10 1.84 1a59A1 GLY 266 H 0.11 0.17 0.15 -0.55 8.43 8.31 1a59A1 GLY 266 HA2 0.02 -0.15 0.22 -0.51 4.01 3.59 1a59A1 GLY 266 HA3 -0.02 0.21 0.65 -0.51 4.01 4.34 1a59A1 PHE 267 H 0.17 0.29 -0.01 -0.55 8.34 8.24 1a59A1 PHE 267 HA -0.03 0.03 0.84 -0.75 4.62 4.71 1a59A1 PHE 267 HB2 -0.03 0.16 -0.06 -0.04 3.15 3.18 1a59A1 PHE 267 HB3 -0.04 0.04 -0.24 -0.04 3.06 2.78 1a59A1 PHE 267 HD2 -0.13 0.08 -0.55 -0.04 7.28 6.64 1a59A1 PHE 267 HE2 -0.39 -0.00 -0.08 -0.04 7.38 6.87 1a59A1 PHE 267 HZ -1.01 -0.06 -0.20 -0.04 7.32 6.01 1a59A1 GLY 268 H 0.14 0.46 0.06 -0.55 8.43 8.55 1a59A1 GLY 268 HA2 0.14 0.05 0.35 -0.51 4.01 4.05 1a59A1 GLY 268 HA3 0.13 0.18 0.60 -0.51 4.01 4.41 1a59A1 HIS 269 H 0.17 0.41 0.15 -0.55 8.41 8.60 1a59A1 HIS 269 HA 0.11 0.08 0.61 -0.75 4.63 4.68 1a59A1 HIS 269 HB2 0.19 0.06 -0.35 -0.04 3.26 3.12 1a59A1 HIS 269 HB3 0.19 0.20 -0.01 -0.04 3.20 3.54 1a59A1 HIS 269 HD2 0.22 0.05 0.07 -0.04 6.97 7.26 1a59A1 HIS 269 HE1 0.09 0.08 0.03 -0.04 7.75 7.91 1a59A1 ARG 270 H -0.35 0.11 0.14 -0.55 8.46 7.80 1a59A1 ARG 270 HA 0.01 0.17 0.45 -0.75 4.34 4.22 1a59A1 ARG 270 HB2 -0.08 0.05 0.12 -0.04 1.90 1.95 1a59A1 ARG 270 HB3 -0.13 -0.11 0.14 -0.04 1.80 1.66 1a59A1 ARG 270 HG2 -0.06 0.04 -0.00 -0.04 1.67 1.62 1a59A1 ARG 270 HG3 -0.03 -0.02 -0.27 -0.04 1.67 1.31 1a59A1 ARG 270 HD2 -0.02 -0.05 0.04 -0.04 3.22 3.14 1a59A1 ARG 270 HD3 -0.00 0.05 0.15 -0.04 3.22 3.37 1a59A1 VAL 271 H 0.49 -0.10 -0.12 -0.55 8.24 7.97 1a59A1 VAL 271 HA 0.01 0.27 0.83 -0.75 4.13 4.49 1a59A1 VAL 271 HB -0.19 -0.12 0.06 -0.04 2.12 1.83 1a59A1 VAL 271 HG13 -0.19 -0.00 -0.15 -0.04 0.97 0.59 1a59A1 VAL 271 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.81 1a59A1 TYR 272 H -0.06 -0.04 -0.04 -0.55 8.29 7.60 1a59A1 TYR 272 HA 0.00 -0.01 0.48 -0.75 4.56 4.27 1a59A1 TYR 272 HB2 -0.13 -0.03 0.01 -0.04 3.06 2.87 1a59A1 TYR 272 HB3 -0.05 0.08 -0.21 -0.04 2.98 2.76 1a59A1 TYR 272 HD2 -0.45 0.04 0.02 -0.04 7.15 6.72 1a59A1 TYR 272 HE2 -0.08 0.09 -0.06 -0.04 6.85 6.76 1a59A1 LYS 273 H 0.14 0.08 0.27 -0.55 8.42 8.35 1a59A1 LYS 273 HA 0.10 0.25 0.87 -0.75 4.32 4.79 1a59A1 LYS 273 HB2 0.06 -0.05 0.06 -0.04 1.87 1.90 1a59A1 LYS 273 HB3 0.05 0.05 0.13 -0.04 1.79 1.98 1a59A1 LYS 273 HG2 0.06 0.14 -0.05 -0.04 1.46 1.58 1a59A1 LYS 273 HG3 0.04 -0.02 0.00 -0.04 1.46 1.45 1a59A1 LYS 273 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.69 1a59A1 LYS 273 HD3 0.10 0.10 -0.45 -0.04 1.68 1.39 1a59A1 LYS 273 HE2 0.05 0.11 -0.18 -0.04 2.99 2.94 1a59A1 LYS 273 HE3 0.04 -0.08 -0.02 -0.04 2.99 2.89 1a59A1 ASN 274 H 0.10 -0.01 0.09 -0.55 8.53 8.16 1a59A1 ASN 274 HA 0.03 0.28 0.93 -0.75 4.76 5.25 1a59A1 ASN 274 HB2 0.03 0.11 0.08 -0.04 2.88 3.06 1a59A1 ASN 274 HB3 0.02 0.01 0.18 -0.04 2.79 2.96 1a59A1 ASN 274 HD21 0.03 -0.06 -0.08 -0.04 7.03 6.89 1a59A1 ASN 274 HD22 0.04 0.23 -0.03 -0.04 7.74 7.94 1a59A1 GLY 275 H 0.04 0.00 -0.24 -0.55 8.43 7.70 1a59A1 GLY 275 HA2 -0.04 0.03 0.29 -0.51 4.01 3.78 1a59A1 GLY 275 HA3 -0.07 0.31 0.88 -0.51 4.01 4.62 1a59A1 ASP 276 H -0.17 0.27 0.14 -0.55 8.40 8.09 1a59A1 ASP 276 HA -1.19 0.05 0.64 -0.75 4.63 3.38 1a59A1 ASP 276 HB2 -0.14 0.21 0.19 -0.04 2.71 2.92 1a59A1 ASP 276 HB3 -0.20 -0.04 0.12 -0.04 2.70 2.54 1a59A1 SER 277 H -1.22 0.13 0.12 -0.55 8.46 6.94 1a59A1 SER 277 HA -0.24 0.33 0.40 -0.75 4.49 4.22 1a59A1 SER 277 HB2 -0.08 -0.01 -0.06 -0.04 3.95 3.76 1a59A1 SER 277 HB3 -0.15 -0.02 -0.43 -0.04 3.93 3.30 1a59A1 ARG 278 H -0.27 -0.04 -0.32 -0.55 8.46 7.28 1a59A1 ARG 278 HA -0.16 0.20 0.77 -0.75 4.34 4.40 1a59A1 ARG 278 HB2 -0.21 -0.07 -0.01 -0.04 1.90 1.57 1a59A1 ARG 278 HB3 -0.22 0.03 0.07 -0.04 1.80 1.64 1a59A1 ARG 278 HG2 -0.14 0.07 -0.02 -0.04 1.67 1.54 1a59A1 ARG 278 HG3 -0.12 -0.16 -0.15 -0.04 1.67 1.20 1a59A1 ARG 278 HD2 -0.19 0.28 0.04 -0.04 3.22 3.32 1a59A1 ARG 278 HD3 -0.10 0.07 0.03 -0.04 3.22 3.17 1a59A1 VAL 279 H -0.19 0.22 -0.28 -0.55 8.24 7.44 1a59A1 VAL 279 HA -0.11 0.02 0.34 -0.75 4.13 3.62 1a59A1 VAL 279 HB -0.11 0.19 0.10 -0.04 2.12 2.26 1a59A1 VAL 279 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.75 1a59A1 VAL 279 HG23 -0.08 0.04 -0.32 -0.04 0.95 0.54 1a59A1 PRO 280 HA -0.05 0.07 0.37 -0.51 4.44 4.32 1a59A1 PRO 280 HB2 -0.07 0.03 0.01 -0.04 2.28 2.20 1a59A1 PRO 280 HB3 -0.05 0.05 0.05 -0.04 2.02 2.03 1a59A1 PRO 280 HG2 -0.07 0.12 0.03 -0.04 2.03 2.06 1a59A1 PRO 280 HG3 -0.05 0.04 0.03 -0.04 2.03 2.00 1a59A1 PRO 280 HD2 -0.12 0.16 -0.19 -0.04 3.68 3.49 1a59A1 PRO 280 HD3 -0.11 0.18 0.10 -0.04 3.65 3.77 1a59A1 THR 281 H -0.11 0.18 -0.40 -0.55 8.28 7.41 1a59A1 THR 281 HA -0.09 0.09 0.39 -0.75 4.39 4.04 1a59A1 THR 281 HB -0.14 0.08 0.07 -0.04 4.32 4.29 1a59A1 THR 281 HG23 -0.10 0.00 -0.07 -0.04 1.22 1.02 1a59A1 MET 282 H -0.15 0.54 -0.02 -0.55 8.47 8.29 1a59A1 MET 282 HA -0.19 0.05 0.42 -0.75 4.52 4.05 1a59A1 MET 282 HB2 -0.25 0.05 0.08 -0.04 2.15 1.99 1a59A1 MET 282 HB3 -0.17 0.04 0.06 -0.04 2.03 1.92 1a59A1 MET 282 HG2 -0.32 0.07 -0.05 -0.04 2.63 2.29 1a59A1 MET 282 HG3 -0.25 -0.02 -0.26 -0.04 2.56 1.99 1a59A1 MET 282 HE3 -0.32 0.01 -0.01 -0.04 2.10 1.74 1a59A1 LYS 283 H -0.09 0.69 -0.17 -0.55 8.42 8.29 1a59A1 LYS 283 HA -0.13 0.02 0.44 -0.75 4.32 3.90 1a59A1 LYS 283 HB2 0.00 0.01 0.04 -0.04 1.87 1.88 1a59A1 LYS 283 HB3 -0.04 0.12 0.07 -0.04 1.79 1.90 1a59A1 LYS 283 HG2 0.02 0.01 -0.05 -0.04 1.46 1.39 1a59A1 LYS 283 HG3 -0.06 -0.01 -0.19 -0.04 1.46 1.16 1a59A1 LYS 283 HD2 -0.24 -0.09 0.09 -0.04 1.69 1.41 1a59A1 LYS 283 HD3 -0.10 0.01 0.01 -0.04 1.68 1.56 1a59A1 LYS 283 HE2 -0.46 -0.01 -0.04 -0.04 2.99 2.43 1a59A1 LYS 283 HE3 0.12 0.03 -0.04 -0.04 2.99 3.05 1a59A1 SER 284 H -0.09 0.41 -0.30 -0.55 8.46 7.94 1a59A1 SER 284 HA -0.07 0.02 0.49 -0.75 4.49 4.17 1a59A1 SER 284 HB2 -0.06 0.12 0.16 -0.04 3.95 4.12 1a59A1 SER 284 HB3 -0.07 0.17 0.14 -0.04 3.93 4.12 1a59A1 ALA 285 H -0.11 0.37 -0.25 -0.55 8.40 7.87 1a59A1 ALA 285 HA -0.07 0.03 0.51 -0.75 4.34 4.06 1a59A1 ALA 285 HB3 -0.11 0.04 0.13 -0.04 1.41 1.43 1a59A1 LEU 286 H -0.14 0.54 -0.12 -0.55 8.37 8.10 1a59A1 LEU 286 HA -0.13 0.02 0.36 -0.75 4.35 3.85 1a59A1 LEU 286 HB2 -0.21 0.13 0.12 -0.04 1.64 1.64 1a59A1 LEU 286 HB3 -0.22 0.08 0.21 -0.04 1.64 1.66 1a59A1 LEU 286 HG -0.30 -0.04 -0.26 -0.04 1.64 0.99 1a59A1 LEU 286 HD13 -0.20 -0.00 -0.10 -0.04 0.93 0.59 1a59A1 LEU 286 HD23 -0.71 -0.00 -0.01 -0.04 0.89 0.13 1a59A1 ASP 287 H -0.12 0.57 -0.25 -0.55 8.40 8.06 1a59A1 ASP 287 HA -0.10 -0.02 0.40 -0.75 4.63 4.16 1a59A1 ASP 287 HB2 -0.07 0.13 0.17 -0.04 2.71 2.90 1a59A1 ASP 287 HB3 -0.06 -0.05 0.01 -0.04 2.70 2.55 1a59A1 ALA 288 H -0.06 0.48 -0.26 -0.55 8.40 8.02 1a59A1 ALA 288 HA -0.02 -0.00 0.41 -0.75 4.34 3.97 1a59A1 ALA 288 HB3 -0.03 0.04 0.14 -0.04 1.41 1.52 1a59A1 MET 289 H -0.02 0.50 -0.28 -0.55 8.47 8.12 1a59A1 MET 289 HA 0.10 -0.02 0.46 -0.75 4.52 4.31 1a59A1 MET 289 HB2 0.02 0.13 0.13 -0.04 2.15 2.39 1a59A1 MET 289 HB3 0.08 0.05 -0.01 -0.04 2.03 2.12 1a59A1 MET 289 HG2 0.19 0.09 -0.03 -0.04 2.63 2.84 1a59A1 MET 289 HG3 0.53 -0.03 -0.01 -0.04 2.56 3.01 1a59A1 MET 289 HE3 -0.19 -0.05 -0.37 -0.04 2.10 1.45 1a59A1 ILE 290 H -0.01 0.50 -0.12 -0.55 8.25 8.07 1a59A1 ILE 290 HA 0.02 0.05 0.34 -0.75 4.18 3.84 1a59A1 ILE 290 HB -0.05 0.13 0.16 -0.04 1.89 2.09 1a59A1 ILE 290 HG12 -0.10 0.39 0.02 -0.04 1.49 1.75 1a59A1 ILE 290 HG13 -0.14 -0.09 -0.06 -0.04 1.21 0.88 1a59A1 ILE 290 HG23 -0.04 0.03 -0.30 -0.04 0.93 0.57 1a59A1 ILE 290 HD13 -0.11 -0.01 -0.01 -0.04 0.88 0.71 1a59A1 LYS 291 H 0.00 0.53 -0.20 -0.55 8.42 8.20 1a59A1 LYS 291 HA -0.01 -0.01 0.39 -0.75 4.32 3.94 1a59A1 LYS 291 HB2 -0.02 0.00 0.11 -0.04 1.87 1.92 1a59A1 LYS 291 HB3 0.00 0.14 0.18 -0.04 1.79 2.07 1a59A1 LYS 291 HG2 -0.02 0.02 -0.16 -0.04 1.46 1.26 1a59A1 LYS 291 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.38 1a59A1 LYS 291 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 1a59A1 LYS 291 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1a59A1 LYS 291 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1a59A1 LYS 291 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1a59A1 HIS 292 H 0.08 0.53 -0.07 -0.55 8.41 8.41 1a59A1 HIS 292 HA -0.12 -0.00 0.39 -0.75 4.63 4.14 1a59A1 HIS 292 HB2 -0.14 0.01 0.11 -0.04 3.26 3.20 1a59A1 HIS 292 HB3 -0.21 0.05 0.16 -0.04 3.20 3.16 1a59A1 HIS 292 HD2 -0.15 -0.04 0.03 -0.04 6.97 6.76 1a59A1 HIS 292 HE1 -0.56 0.04 -0.03 -0.04 7.75 7.15 1a59A1 TYR 293 H 0.16 0.59 -0.09 -0.55 8.29 8.40 1a59A1 TYR 293 HA -0.13 0.09 0.64 -0.75 4.56 4.41 1a59A1 TYR 293 HB2 0.00 0.06 0.03 -0.04 3.06 3.11 1a59A1 TYR 293 HB3 -0.02 -0.01 0.10 -0.04 2.98 3.01 1a59A1 TYR 293 HD2 0.03 0.07 0.03 -0.04 7.15 7.25 1a59A1 TYR 293 HE2 -0.00 -0.07 -0.08 -0.04 6.85 6.66 1a59A1 ASP 294 H -0.00 0.17 -0.73 -0.55 8.40 7.29 1a59A1 ASP 294 HA -0.01 -0.00 0.38 -0.75 4.63 4.24 1a59A1 ASP 294 HB2 -0.05 0.06 -0.09 -0.04 2.71 2.59 1a59A1 ASP 294 HB3 -0.02 0.11 0.04 -0.04 2.70 2.79 1a59A1 ARG 295 H 0.02 0.57 0.03 -0.55 8.46 8.53 1a59A1 ARG 295 HA -0.01 0.16 0.84 -0.75 4.34 4.58 1a59A1 ARG 295 HB2 0.00 0.00 0.08 -0.04 1.90 1.95 1a59A1 ARG 295 HB3 -0.03 -0.15 0.15 -0.04 1.80 1.73 1a59A1 ARG 295 HG2 0.00 0.07 0.01 -0.04 1.67 1.71 1a59A1 ARG 295 HG3 0.05 0.27 -0.48 -0.04 1.67 1.46 1a59A1 ARG 295 HD2 -0.03 0.05 -0.01 -0.04 3.22 3.19 1a59A1 ARG 295 HD3 -0.05 -0.02 -0.02 -0.04 3.22 3.08 1a59A1 PRO 296 HA -0.04 0.06 0.43 -0.51 4.44 4.38 1a59A1 PRO 296 HB2 -0.02 0.01 0.00 -0.04 2.28 2.23 1a59A1 PRO 296 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 1a59A1 PRO 296 HG2 -0.02 -0.00 -0.01 -0.04 2.03 1.96 1a59A1 PRO 296 HG3 -0.02 0.07 0.01 -0.04 2.03 2.06 1a59A1 PRO 296 HD2 -0.02 0.25 -0.00 -0.04 3.68 3.87 1a59A1 PRO 296 HD3 -0.02 0.15 -0.09 -0.04 3.65 3.65 1a59A1 GLU 297 H -0.03 0.16 -0.36 -0.55 8.60 7.83 1a59A1 GLU 297 HA -0.03 0.01 0.38 -0.75 4.29 3.89 1a59A1 MET 298 H -0.07 0.31 -0.27 -0.55 8.47 7.89 1a59A1 MET 298 HA -0.16 0.10 0.34 -0.75 4.52 4.04 1a59A1 MET 298 HB2 -0.13 -0.02 0.06 -0.04 2.15 2.01 1a59A1 MET 298 HB3 -0.18 -0.02 0.00 -0.04 2.03 1.79 1a59A1 MET 298 HG2 -0.07 0.05 0.11 -0.04 2.63 2.68 1a59A1 MET 298 HG3 -0.09 0.03 0.05 -0.04 2.56 2.51 1a59A1 MET 298 HE3 -0.06 -0.01 0.00 -0.04 2.10 1.99 1a59A1 LEU 299 H -0.09 0.27 -0.23 -0.55 8.37 7.78 1a59A1 LEU 299 HA -0.05 -0.01 0.38 -0.75 4.35 3.92 1a59A1 LEU 299 HB2 -0.04 0.20 0.09 -0.04 1.64 1.85 1a59A1 LEU 299 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.57 1a59A1 LEU 299 HG -0.12 0.00 0.05 -0.04 1.64 1.53 1a59A1 LEU 299 HD13 -0.06 0.00 0.02 -0.04 0.93 0.86 1a59A1 LEU 299 HD23 -0.23 -0.01 -0.03 -0.04 0.89 0.59 1a59A1 GLY 300 H -0.03 0.46 -0.32 -0.55 8.43 7.99 1a59A1 GLY 300 HA2 0.02 -0.02 0.38 -0.51 4.01 3.87 1a59A1 GLY 300 HA3 -0.00 0.11 0.31 -0.51 4.01 3.91 1a59A1 LEU 301 H -0.07 0.37 -0.03 -0.55 8.37 8.09 1a59A1 LEU 301 HA 0.06 0.05 0.44 -0.75 4.35 4.15 1a59A1 LEU 301 HB2 -0.19 0.10 0.17 -0.04 1.64 1.68 1a59A1 LEU 301 HB3 -0.34 0.01 -0.04 -0.04 1.64 1.22 1a59A1 LEU 301 HG 0.13 -0.05 -0.01 -0.04 1.64 1.67 1a59A1 LEU 301 HD13 0.04 0.00 -0.01 -0.04 0.93 0.92 1a59A1 LEU 301 HD23 0.01 0.04 -0.10 -0.04 0.89 0.80 1a59A1 TYR 302 H -0.08 0.44 -0.12 -0.55 8.29 7.98 1a59A1 TYR 302 HA 0.19 0.05 0.36 -0.75 4.56 4.41 1a59A1 TYR 302 HB2 -0.36 0.09 0.02 -0.04 3.06 2.77 1a59A1 TYR 302 HB3 -0.11 -0.05 0.11 -0.04 2.98 2.90 1a59A1 TYR 302 HD2 -0.13 0.04 -0.19 -0.04 7.15 6.82 1a59A1 TYR 302 HE2 -0.18 0.03 -0.18 -0.04 6.85 6.48 1a59A1 ASN 303 H 0.21 0.91 0.02 -0.55 8.53 9.13 1a59A1 ASN 303 HA 0.24 0.00 0.46 -0.75 4.76 4.71 1a59A1 ASN 303 HB2 0.10 0.11 0.14 -0.04 2.88 3.19 1a59A1 ASN 303 HB3 0.11 -0.06 -0.00 -0.04 2.79 2.79 1a59A1 ASN 303 HD21 0.04 -0.05 -0.02 -0.04 7.03 6.96 1a59A1 ASN 303 HD22 0.05 -0.02 -0.05 -0.04 7.74 7.68 1a59A1 GLY 304 H 0.11 0.52 -0.21 -0.55 8.43 8.30 1a59A1 GLY 304 HA2 0.07 -0.02 0.41 -0.51 4.01 3.96 1a59A1 GLY 304 HA3 0.09 0.09 0.28 -0.51 4.01 3.96 1a59A1 LEU 305 H 0.19 0.63 -0.17 -0.55 8.37 8.48 1a59A1 LEU 305 HA 0.09 0.03 0.41 -0.75 4.35 4.13 1a59A1 LEU 305 HB2 0.24 0.02 0.08 -0.04 1.64 1.94 1a59A1 LEU 305 HB3 0.40 0.09 0.11 -0.04 1.64 2.20 1a59A1 LEU 305 HG 0.03 -0.03 -0.23 -0.04 1.64 1.37 1a59A1 LEU 305 HD13 0.11 -0.01 -0.00 -0.04 0.93 0.99 1a59A1 LEU 305 HD23 0.04 0.00 -0.06 -0.04 0.89 0.84 1a59A1 GLU 306 H 0.17 0.47 -0.12 -0.55 8.60 8.57 1a59A1 GLU 306 HA 0.03 0.07 0.46 -0.75 4.29 4.09 1a59A1 GLU 306 HB2 0.13 -0.05 0.09 -0.04 2.09 2.22 1a59A1 GLU 306 HB3 0.03 0.01 0.11 -0.04 1.99 2.10 1a59A1 GLU 306 HG2 0.15 0.22 0.25 -0.04 2.34 2.91 1a59A1 GLU 306 HG3 0.11 0.01 0.01 -0.04 2.34 2.44 1a59A1 ALA 307 H 0.07 0.59 -0.14 -0.55 8.40 8.37 1a59A1 ALA 307 HA 0.03 0.00 0.40 -0.75 4.34 4.02 1a59A1 ALA 307 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1a59A1 ALA 308 H 0.01 0.52 -0.20 -0.55 8.40 8.18 1a59A1 ALA 308 HA -0.01 -0.00 0.42 -0.75 4.34 3.99 1a59A1 ALA 308 HB3 0.01 0.04 0.12 -0.04 1.41 1.53 1a59A1 MET 309 H -0.16 0.43 -0.29 -0.55 8.47 7.90 1a59A1 MET 309 HA -0.19 0.03 0.51 -0.75 4.52 4.11 1a59A1 MET 309 HB2 -0.58 0.10 0.18 -0.04 2.15 1.81 1a59A1 MET 309 HB3 -0.48 0.05 -0.03 -0.04 2.03 1.53 1a59A1 MET 309 HG2 -0.59 0.09 0.00 -0.04 2.63 2.09 1a59A1 MET 309 HG3 -2.02 -0.03 -0.08 -0.04 2.56 0.38 1a59A1 MET 309 HE3 -0.25 -0.00 -0.06 -0.04 2.10 1.76 1a59A1 GLU 310 H -0.06 0.53 -0.08 -0.55 8.60 8.44 1a59A1 GLU 310 HA -0.01 -0.07 0.36 -0.75 4.29 3.82 1a59A1 GLU 310 HB2 0.02 0.06 0.10 -0.04 2.09 2.22 1a59A1 GLU 310 HB3 0.00 0.11 0.17 -0.04 1.99 2.23 1a59A1 GLU 310 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 1a59A1 GLU 310 HG3 0.01 -0.00 -0.11 -0.04 2.34 2.20 1a59A1 GLU 311 H -0.02 0.49 -0.17 -0.55 8.60 8.35 1a59A1 GLU 311 HA -0.01 0.01 0.36 -0.75 4.29 3.90 1a59A1 GLU 311 HB2 -0.00 0.01 0.11 -0.04 2.09 2.17 1a59A1 GLU 311 HB3 -0.01 0.07 0.16 -0.04 1.99 2.17 1a59A1 GLU 311 HG2 -0.01 0.03 -0.15 -0.04 2.34 2.17 1a59A1 GLU 311 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.28 1a59A1 ALA 312 H -0.04 0.45 -0.14 -0.55 8.40 8.13 1a59A1 ALA 312 HA -0.02 0.09 0.56 -0.75 4.34 4.22 1a59A1 ALA 312 HB3 -0.04 -0.02 0.10 -0.04 1.41 1.41 1a59A1 LYS 313 H -0.05 0.59 0.02 -0.55 8.42 8.43 1a59A1 LYS 313 HA -0.02 0.23 0.99 -0.75 4.32 4.77 1a59A1 LYS 313 HB2 -0.06 0.02 0.04 -0.04 1.87 1.84 1a59A1 LYS 313 HB3 -0.02 -0.04 0.07 -0.04 1.79 1.76 1a59A1 LYS 313 HG2 -0.05 -0.07 -0.37 -0.04 1.46 0.93 1a59A1 LYS 313 HG3 -0.05 -0.04 -0.06 -0.04 1.46 1.28 1a59A1 LYS 313 HD2 -0.02 0.14 0.01 -0.04 1.69 1.78 1a59A1 LYS 313 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.55 1a59A1 LYS 313 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1a59A1 LYS 313 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1a59A1 GLN 314 H -0.02 0.40 0.02 -0.55 8.47 8.33 1a59A1 GLN 314 HA 0.00 0.05 0.39 -0.75 4.36 4.05 1a59A1 GLN 314 HB2 0.01 0.14 -0.05 -0.04 2.15 2.20 1a59A1 GLN 314 HB3 0.01 -0.09 0.20 -0.04 2.02 2.10 1a59A1 GLN 314 HG2 0.01 -0.09 -0.02 -0.04 2.40 2.25 1a59A1 GLN 314 HG3 0.00 0.10 0.03 -0.04 2.39 2.48 1a59A1 GLN 314 HE21 -0.01 0.08 -0.21 -0.04 6.97 6.79 1a59A1 GLN 314 HE22 -0.00 0.08 -0.06 -0.04 7.69 7.67 1a59A1 ILE 315 H -0.01 0.20 -0.36 -0.55 8.25 7.53 1a59A1 ILE 315 HA 0.06 0.15 0.83 -0.75 4.18 4.47 1a59A1 ILE 315 HB 0.01 -0.04 -0.08 -0.04 1.89 1.75 1a59A1 ILE 315 HG12 0.05 0.01 -0.09 -0.04 1.49 1.41 1a59A1 ILE 315 HG13 0.01 0.30 -0.37 -0.04 1.21 1.11 1a59A1 ILE 315 HG23 0.14 -0.00 -0.22 -0.04 0.93 0.81 1a59A1 ILE 315 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.77 1a59A1 LYS 316 H 0.09 0.13 0.05 -0.55 8.42 8.13 1a59A1 LYS 316 HA 0.13 0.19 0.67 -0.75 4.32 4.55 1a59A1 LYS 316 HB2 0.04 -0.11 -0.01 -0.04 1.87 1.75 1a59A1 LYS 316 HB3 0.03 0.03 0.07 -0.04 1.79 1.87 1a59A1 LYS 316 HG2 0.04 0.02 -0.08 -0.04 1.46 1.40 1a59A1 LYS 316 HG3 0.04 0.03 -0.19 -0.04 1.46 1.31 1a59A1 LYS 316 HD2 0.02 -0.06 -0.36 -0.04 1.69 1.24 1a59A1 LYS 316 HD3 0.01 -0.04 -0.07 -0.04 1.68 1.53 1a59A1 LYS 316 HE2 0.01 0.07 -0.05 -0.04 2.99 2.98 1a59A1 LYS 316 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 1a59A1 PRO 317 HA -0.68 0.22 0.74 -0.51 4.44 4.20 1a59A1 PRO 317 HB2 -0.24 0.03 0.12 -0.04 2.28 2.15 1a59A1 PRO 317 HB3 -1.18 0.07 0.15 -0.04 2.02 1.01 1a59A1 PRO 317 HG2 -0.04 -0.07 0.06 -0.04 2.03 1.94 1a59A1 PRO 317 HG3 -0.01 0.05 0.07 -0.04 2.03 2.09 1a59A1 PRO 317 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 1a59A1 PRO 317 HD3 0.14 0.21 0.19 -0.04 3.65 4.14 1a59A1 ASN 318 H -0.21 0.62 0.20 -0.55 8.53 8.59 1a59A1 ASN 318 HA -0.02 0.11 0.82 -0.75 4.76 4.92 1a59A1 ASN 318 HB2 0.18 -0.18 0.14 -0.04 2.88 2.98 1a59A1 ASN 318 HB3 0.16 0.21 -0.07 -0.04 2.79 3.05 1a59A1 ASN 318 HD21 0.09 -0.14 -0.19 -0.04 7.03 6.75 1a59A1 ASN 318 HD22 0.12 0.53 -0.30 -0.04 7.74 8.05 1a59A1 LEU 319 H -0.01 0.13 0.09 -0.55 8.37 8.04 1a59A1 LEU 319 HA -0.13 0.08 0.28 -0.75 4.35 3.82 1a59A1 LEU 319 HB2 -0.17 -0.08 0.04 -0.04 1.64 1.39 1a59A1 LEU 319 HB3 -0.07 0.01 0.05 -0.04 1.64 1.59 1a59A1 LEU 319 HG -0.64 0.02 -0.26 -0.04 1.64 0.72 1a59A1 LEU 319 HD13 -0.41 -0.01 -0.07 -0.04 0.93 0.40 1a59A1 LEU 319 HD23 -0.55 0.01 -0.17 -0.04 0.89 0.14 1a59A1 ASP 320 H 0.07 0.07 -0.30 -0.55 8.40 7.69 1a59A1 ASP 320 HA 0.09 0.05 0.35 -0.75 4.63 4.37 1a59A1 ASP 320 HB2 0.12 0.01 -0.12 -0.04 2.71 2.68 1a59A1 ASP 320 HB3 0.15 0.01 -0.27 -0.04 2.70 2.55 1a59A1 TYR 321 H 0.05 0.39 -0.27 -0.55 8.29 7.91 1a59A1 TYR 321 HA -0.08 0.07 0.48 -0.75 4.56 4.27 1a59A1 TYR 321 HB2 -0.44 0.17 0.30 -0.04 3.06 3.05 1a59A1 TYR 321 HB3 -0.22 0.04 0.16 -0.04 2.98 2.91 1a59A1 TYR 321 HD2 -0.31 -0.02 0.01 -0.04 7.15 6.79 1a59A1 TYR 321 HE2 -0.55 0.03 -0.02 -0.04 6.85 6.27 1a59A1 PRO 322 HA 0.09 0.12 0.54 -0.51 4.44 4.68 1a59A1 PRO 322 HB2 -0.11 0.04 -0.32 -0.04 2.28 1.84 1a59A1 PRO 322 HB3 0.07 0.01 -0.02 -0.04 2.02 2.05 1a59A1 PRO 322 HG2 -0.12 0.12 0.02 -0.04 2.03 2.01 1a59A1 PRO 322 HG3 -0.03 -0.02 -0.01 -0.04 2.03 1.93 1a59A1 PRO 322 HD2 0.03 0.22 0.08 -0.04 3.68 3.97 1a59A1 PRO 322 HD3 0.19 0.09 0.02 -0.04 3.65 3.91 1a59A1 ALA 323 H -0.13 0.35 -0.33 -0.55 8.40 7.75 1a59A1 ALA 323 HA -0.43 0.03 0.43 -0.75 4.34 3.61 1a59A1 ALA 323 HB3 -0.28 -0.01 0.02 -0.04 1.41 1.10 1a59A1 GLY 324 H -0.04 0.52 -0.08 -0.55 8.43 8.28 1a59A1 GLY 324 HA2 -0.08 -0.04 0.37 -0.51 4.01 3.76 1a59A1 GLY 324 HA3 0.14 0.15 0.36 -0.51 4.01 4.15 1a59A1 PRO 325 HA 0.07 0.04 0.41 -0.51 4.44 4.46 1a59A1 PRO 325 HB2 -0.12 0.06 -0.02 -0.04 2.28 2.16 1a59A1 PRO 325 HB3 -0.08 -0.01 0.04 -0.04 2.02 1.93 1a59A1 PRO 325 HG2 0.19 0.06 0.04 -0.04 2.03 2.27 1a59A1 PRO 325 HG3 0.30 0.01 -0.00 -0.04 2.03 2.29 1a59A1 PRO 325 HD2 -0.03 0.12 -0.25 -0.04 3.68 3.48 1a59A1 PRO 325 HD3 0.08 0.10 0.10 -0.04 3.65 3.89 1a59A1 THR 326 H -0.21 0.37 -0.43 -0.55 8.28 7.46 1a59A1 THR 326 HA -0.11 0.02 0.43 -0.75 4.39 3.98 1a59A1 THR 326 HB -0.49 0.13 0.16 -0.04 4.32 4.07 1a59A1 THR 326 HG23 -0.12 -0.02 -0.17 -0.04 1.22 0.86 1a59A1 TYR 327 H -0.43 0.57 -0.03 -0.55 8.29 7.85 1a59A1 TYR 327 HA 0.05 0.00 0.36 -0.75 4.56 4.23 1a59A1 TYR 327 HB2 -1.47 0.13 0.04 -0.04 3.06 1.72 1a59A1 TYR 327 HB3 -0.58 -0.05 -0.06 -0.04 2.98 2.25 1a59A1 TYR 327 HD2 -0.34 -0.02 -0.10 -0.04 7.15 6.65 1a59A1 TYR 327 HE2 -0.20 -0.03 -0.08 -0.04 6.85 6.50 1a59A1 ASN 328 H -0.00 0.35 -0.40 -0.55 8.53 7.93 1a59A1 ASN 328 HA 0.39 0.16 0.43 -0.75 4.76 4.99 1a59A1 ASN 328 HB2 0.38 -0.03 0.04 -0.04 2.88 3.24 1a59A1 ASN 328 HB3 0.11 0.08 0.15 -0.04 2.79 3.09 1a59A1 ASN 328 HD21 0.08 -0.02 -0.04 -0.04 7.03 7.01 1a59A1 ASN 328 HD22 0.19 -0.01 0.01 -0.04 7.74 7.89 1a59A1 LEU 329 H -0.03 0.52 -0.10 -0.55 8.37 8.21 1a59A1 LEU 329 HA -0.27 0.04 0.38 -0.75 4.35 3.75 1a59A1 LEU 329 HB2 -0.06 0.12 0.15 -0.04 1.64 1.80 1a59A1 LEU 329 HB3 -0.27 -0.04 -0.01 -0.04 1.64 1.28 1a59A1 LEU 329 HG -0.07 0.13 0.08 -0.04 1.64 1.74 1a59A1 LEU 329 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.66 1a59A1 LEU 329 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.74 1a59A1 MET 330 H 0.03 0.29 -0.43 -0.55 8.47 7.82 1a59A1 MET 330 HA -0.05 0.00 0.39 -0.75 4.52 4.10 1a59A1 MET 330 HB2 0.42 0.08 0.06 -0.04 2.15 2.67 1a59A1 MET 330 HB3 0.18 -0.07 0.05 -0.04 2.03 2.15 1a59A1 MET 330 HG2 0.23 -0.09 -0.02 -0.04 2.63 2.71 1a59A1 MET 330 HG3 0.18 0.33 0.01 -0.04 2.56 3.04 1a59A1 MET 330 HE3 0.21 0.01 -0.18 -0.04 2.10 2.10 1a59A1 GLY 331 H -0.05 0.41 -0.62 -0.55 8.43 7.63 1a59A1 GLY 331 HA2 -0.09 0.04 0.24 -0.51 4.01 3.69 1a59A1 GLY 331 HA3 -0.37 0.11 0.66 -0.51 4.01 3.90 1a59A1 PHE 332 H 0.36 0.35 -0.05 -0.55 8.34 8.45 1a59A1 PHE 332 HA 0.25 0.08 0.50 -0.75 4.62 4.70 1a59A1 PHE 332 HB2 0.34 0.04 -0.11 -0.04 3.15 3.38 1a59A1 PHE 332 HB3 0.29 -0.02 -0.12 -0.04 3.06 3.17 1a59A1 PHE 332 HD2 0.07 0.05 -0.03 -0.04 7.28 7.32 1a59A1 PHE 332 HE2 -0.00 -0.03 -0.09 -0.04 7.38 7.22 1a59A1 PHE 332 HZ -0.36 -0.06 -0.12 -0.04 7.32 6.74 1a59A1 ASP 333 H 0.24 0.12 0.13 -0.55 8.40 8.33 1a59A1 ASP 333 HA 0.07 0.15 0.53 -0.75 4.63 4.63 1a59A1 ASP 333 HB2 0.04 -0.06 0.10 -0.04 2.71 2.75 1a59A1 ASP 333 HB3 -0.01 -0.07 0.06 -0.04 2.70 2.63 1a59A1 THR 334 H -0.16 0.22 0.13 -0.55 8.28 7.93 1a59A1 THR 334 HA -1.84 0.10 0.27 -0.75 4.39 2.17 1a59A1 THR 334 HB -0.30 0.01 0.08 -0.04 4.32 4.07 1a59A1 THR 334 HG23 -0.89 -0.02 -0.01 -0.04 1.22 0.25 1a59A1 GLU 335 H -0.17 0.15 -0.23 -0.55 8.60 7.81 1a59A1 GLU 335 HA -0.16 0.05 0.35 -0.75 4.29 3.77 1a59A1 GLU 335 HB2 -0.13 0.08 -0.08 -0.04 2.09 1.92 1a59A1 GLU 335 HB3 -0.26 -0.02 0.12 -0.04 1.99 1.80 1a59A1 GLU 335 HG2 -0.06 0.12 0.01 -0.04 2.34 2.37 1a59A1 GLU 335 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.29 1a59A1 MET 336 H -0.09 0.52 -0.51 -0.55 8.47 7.85 1a59A1 MET 336 HA 0.01 0.09 0.69 -0.75 4.52 4.56 1a59A1 MET 336 HB2 0.19 0.13 -0.05 -0.04 2.15 2.38 1a59A1 MET 336 HB3 0.07 -0.04 0.07 -0.04 2.03 2.09 1a59A1 MET 336 HG2 0.03 -0.05 -0.03 -0.04 2.63 2.54 1a59A1 MET 336 HG3 0.11 0.02 0.03 -0.04 2.56 2.68 1a59A1 MET 336 HE3 0.02 0.01 -0.00 -0.04 2.10 2.09 1a59A1 PHE 337 H 0.03 0.48 -0.26 -0.55 8.34 8.04 1a59A1 PHE 337 HA -0.15 0.09 0.33 -0.75 4.62 4.13 1a59A1 PHE 337 HB2 0.05 -0.00 -0.02 -0.04 3.15 3.13 1a59A1 PHE 337 HB3 0.15 -0.08 -0.16 -0.04 3.06 2.94 1a59A1 PHE 337 HD2 0.02 -0.02 -0.26 -0.04 7.28 6.99 1a59A1 PHE 337 HE2 0.14 0.03 -0.34 -0.04 7.38 7.17 1a59A1 PHE 337 HZ 0.13 0.04 -0.23 -0.04 7.32 7.21 1a59A1 THR 338 H 0.17 0.20 -0.17 -0.55 8.28 7.92 1a59A1 THR 338 HA 0.15 0.09 0.49 -0.75 4.39 4.36 1a59A1 THR 338 HB 0.17 0.04 -0.05 -0.04 4.32 4.43 1a59A1 THR 338 HG23 0.01 0.00 -0.24 -0.04 1.22 0.95 1a59A1 PRO 339 HA 0.26 0.02 0.41 -0.51 4.44 4.62 1a59A1 PRO 339 HB2 0.11 0.18 -0.02 -0.04 2.28 2.51 1a59A1 PRO 339 HB3 0.21 0.02 -0.00 -0.04 2.02 2.21 1a59A1 PRO 339 HG2 0.08 0.09 -0.05 -0.04 2.03 2.11 1a59A1 PRO 339 HG3 0.17 -0.04 -0.25 -0.04 2.03 1.87 1a59A1 PRO 339 HD2 0.09 0.07 -0.44 -0.04 3.68 3.36 1a59A1 PRO 339 HD3 0.15 0.04 -0.04 -0.04 3.65 3.75 1a59A1 LEU 340 H -0.01 0.40 -0.51 -0.55 8.37 7.70 1a59A1 LEU 340 HA 0.03 0.04 0.41 -0.75 4.35 4.07 1a59A1 LEU 340 HB2 -0.46 0.22 0.07 -0.04 1.64 1.44 1a59A1 LEU 340 HB3 -0.69 -0.06 -0.04 -0.04 1.64 0.81 1a59A1 LEU 340 HG -0.40 0.20 -0.02 -0.04 1.64 1.38 1a59A1 LEU 340 HD13 -1.65 -0.02 -0.10 -0.04 0.93 -0.89 1a59A1 LEU 340 HD23 -0.69 -0.02 -0.06 -0.04 0.89 0.08 1a59A1 PHE 341 H 0.04 0.30 -0.30 -0.55 8.34 7.83 1a59A1 PHE 341 HA -0.59 0.04 0.43 -0.75 4.62 3.75 1a59A1 PHE 341 HB2 -0.47 0.04 0.14 -0.04 3.15 2.83 1a59A1 PHE 341 HB3 -0.26 0.17 0.15 -0.04 3.06 3.08 1a59A1 PHE 341 HD2 -0.40 -0.01 0.06 -0.04 7.28 6.89 1a59A1 PHE 341 HE2 -0.10 0.06 -0.01 -0.04 7.38 7.29 1a59A1 PHE 341 HZ 0.06 -0.04 -0.03 -0.04 7.32 7.26 1a59A1 ILE 342 H 0.04 0.40 -0.21 -0.55 8.25 7.94 1a59A1 ILE 342 HA -0.44 -0.02 0.26 -0.75 4.18 3.22 1a59A1 ILE 342 HB 0.11 0.24 0.11 -0.04 1.89 2.31 1a59A1 ILE 342 HG12 0.17 -0.05 -0.04 -0.04 1.49 1.53 1a59A1 ILE 342 HG13 0.07 0.16 0.00 -0.04 1.21 1.40 1a59A1 ILE 342 HG23 -0.47 -0.01 -0.24 -0.04 0.93 0.17 1a59A1 ILE 342 HD13 0.24 -0.01 -0.05 -0.04 0.88 1.02 1a59A1 ALA 343 H 0.25 0.48 -0.22 -0.55 8.40 8.36 1a59A1 ALA 343 HA 0.32 0.01 0.30 -0.75 4.34 4.22 1a59A1 ALA 343 HB3 0.64 0.06 0.04 -0.04 1.41 2.10 1a59A1 ALA 344 H -0.00 0.31 -0.45 -0.55 8.40 7.71 1a59A1 ALA 344 HA -0.09 0.03 0.55 -0.75 4.34 4.07 1a59A1 ALA 344 HB3 -0.15 0.06 0.05 -0.04 1.41 1.33 1a59A1 ARG 345 H -0.15 0.66 0.04 -0.55 8.46 8.45 1a59A1 ARG 345 HA -0.23 0.21 0.46 -0.75 4.34 4.03 1a59A1 ARG 345 HB2 -0.06 0.12 0.09 -0.04 1.90 2.01 1a59A1 ARG 345 HB3 -1.03 0.01 0.03 -0.04 1.80 0.76 1a59A1 ARG 345 HG2 -0.74 -0.10 -0.05 -0.04 1.67 0.74 1a59A1 ARG 345 HG3 -2.64 -0.09 -0.04 -0.04 1.67 -1.14 1a59A1 ARG 345 HD2 -0.14 -0.15 -0.02 -0.04 3.22 2.87 1a59A1 ARG 345 HD3 -0.28 0.09 0.17 -0.04 3.22 3.15 1a59A1 ILE 346 H -0.21 0.45 -0.61 -0.55 8.25 7.34 1a59A1 ILE 346 HA 0.13 -0.06 0.34 -0.75 4.18 3.83 1a59A1 ILE 346 HB 0.10 0.22 0.04 -0.04 1.89 2.21 1a59A1 ILE 346 HG12 0.13 -0.12 -0.06 -0.04 1.49 1.41 1a59A1 ILE 346 HG13 -0.18 0.22 -0.10 -0.04 1.21 1.11 1a59A1 ILE 346 HG23 0.27 -0.03 -0.16 -0.04 0.93 0.97 1a59A1 ILE 346 HD13 -0.17 -0.00 -0.15 -0.04 0.88 0.53 1a59A1 THR 347 H -0.02 0.47 -0.18 -0.55 8.28 8.00 1a59A1 THR 347 HA -0.19 0.02 0.33 -0.75 4.39 3.78 1a59A1 THR 347 HB -0.67 -0.03 -0.00 -0.04 4.32 3.58 1a59A1 THR 347 HG23 -0.49 -0.00 0.08 -0.04 1.22 0.76 1a59A1 GLY 348 H -0.12 0.44 0.03 -0.55 8.43 8.22 1a59A1 GLY 348 HA2 0.01 -0.02 0.47 -0.51 4.01 3.96 1a59A1 GLY 348 HA3 0.03 0.08 0.46 -0.51 4.01 4.07 1a59A1 TRP 349 H 0.07 0.78 -0.03 -0.55 7.97 8.25 1a59A1 TRP 349 HA 0.10 -0.04 0.41 -0.75 4.62 4.33 1a59A1 TRP 349 HB2 0.06 0.14 0.15 -0.04 3.23 3.53 1a59A1 TRP 349 HB3 0.04 -0.05 -0.07 -0.04 3.23 3.10 1a59A1 TRP 349 HD1 0.03 -0.07 -0.07 -0.04 7.22 7.06 1a59A1 TRP 349 HE1 0.01 -0.22 -0.23 -0.04 10.20 9.72 1a59A1 TRP 349 HE3 -0.04 0.02 -0.10 -0.04 7.59 7.43 1a59A1 TRP 349 HZ2 -0.20 -0.08 -0.14 -0.04 7.44 6.99 1a59A1 TRP 349 HZ3 -0.15 0.01 -0.12 -0.04 7.13 6.82 1a59A1 TRP 349 HH2 -0.15 -0.04 -0.17 -0.04 7.19 6.79 1a59A1 THR 350 H 0.38 0.70 -0.07 -0.55 8.28 8.74 1a59A1 THR 350 HA 0.20 -0.01 0.47 -0.75 4.39 4.29 1a59A1 THR 350 HB 0.20 -0.04 0.06 -0.04 4.32 4.50 1a59A1 THR 350 HG23 0.18 -0.01 0.05 -0.04 1.22 1.40 1a59A1 ALA 351 H 0.30 0.47 -0.24 -0.55 8.40 8.38 1a59A1 ALA 351 HA 0.29 0.06 0.46 -0.75 4.34 4.39 1a59A1 ALA 351 HB3 0.05 0.04 0.07 -0.04 1.41 1.53 1a59A1 HIS 352 H 0.32 0.53 -0.15 -0.55 8.41 8.57 1a59A1 HIS 352 HA 0.13 -0.01 0.51 -0.75 4.63 4.50 1a59A1 HIS 352 HB2 0.18 0.18 0.18 -0.04 3.26 3.76 1a59A1 HIS 352 HB3 0.12 -0.02 -0.02 -0.04 3.20 3.24 1a59A1 HIS 352 HD2 0.16 0.36 0.06 -0.04 6.97 7.51 1a59A1 HIS 352 HE1 0.25 -0.09 -0.07 -0.04 7.75 7.79 1a59A1 ILE 353 H 0.19 0.47 -0.14 -0.55 8.25 8.22 1a59A1 ILE 353 HA 0.03 0.04 0.37 -0.75 4.18 3.87 1a59A1 ILE 353 HB 0.08 0.07 0.21 -0.04 1.89 2.21 1a59A1 ILE 353 HG12 -0.03 0.04 -0.04 -0.04 1.49 1.43 1a59A1 ILE 353 HG13 0.07 0.15 -0.01 -0.04 1.21 1.37 1a59A1 ILE 353 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.75 1a59A1 ILE 353 HD13 0.00 -0.05 -0.11 -0.04 0.88 0.68 1a59A1 MET 354 H 0.08 0.59 -0.16 -0.55 8.47 8.42 1a59A1 MET 354 HA -0.00 0.02 0.36 -0.75 4.52 4.14 1a59A1 MET 354 HB2 0.05 0.13 0.17 -0.04 2.15 2.46 1a59A1 MET 354 HB3 -0.00 -0.04 0.04 -0.04 2.03 1.98 1a59A1 MET 354 HG2 -0.05 -0.07 -0.02 -0.04 2.63 2.46 1a59A1 MET 354 HG3 -0.01 0.12 0.04 -0.04 2.56 2.67 1a59A1 MET 354 HE3 -0.19 0.00 -0.12 -0.04 2.10 1.76 1a59A1 GLU 355 H 0.05 0.43 -0.23 -0.55 8.60 8.30 1a59A1 GLU 355 HA 0.02 0.01 0.40 -0.75 4.29 3.96 1a59A1 GLU 355 HB2 -0.01 0.09 0.17 -0.04 2.09 2.29 1a59A1 GLU 355 HB3 0.04 0.05 0.18 -0.04 1.99 2.23 1a59A1 GLU 355 HG2 0.06 0.08 -0.10 -0.04 2.34 2.33 1a59A1 GLU 355 HG3 0.02 -0.01 0.06 -0.04 2.34 2.36 1a59A1 GLN 356 H 0.05 0.67 -0.17 -0.55 8.47 8.47 1a59A1 GLN 356 HA 0.03 0.04 0.32 -0.75 4.36 3.99 1a59A1 GLN 356 HB2 0.01 -0.03 0.12 -0.04 2.15 2.21 1a59A1 GLN 356 HB3 -0.00 0.12 0.16 -0.04 2.02 2.26 1a59A1 GLN 356 HG2 -0.08 0.01 0.02 -0.04 2.40 2.32 1a59A1 GLN 356 HG3 -0.04 0.00 -0.31 -0.04 2.39 2.00 1a59A1 GLN 356 HE21 -0.04 0.06 0.10 -0.04 6.97 7.06 1a59A1 GLN 356 HE22 -0.04 -0.10 0.02 -0.04 7.69 7.53 1a59A1 VAL 357 H 0.00 0.51 -0.15 -0.55 8.24 8.05 1a59A1 VAL 357 HA -0.01 0.02 0.33 -0.75 4.13 3.71 1a59A1 VAL 357 HB -0.01 0.08 0.13 -0.04 2.12 2.29 1a59A1 VAL 357 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.88 1a59A1 VAL 357 HG23 -0.02 0.07 0.04 -0.04 0.95 1.00 1a59A1 ALA 358 H 0.00 0.41 -0.32 -0.55 8.40 7.94 1a59A1 ALA 358 HA -0.00 -0.00 0.48 -0.75 4.34 4.06 1a59A1 ALA 358 HB3 0.00 -0.01 0.11 -0.04 1.41 1.48 1a59A1 ASP 359 H 0.01 0.42 -0.40 -0.55 8.40 7.87 1a59A1 ASP 359 HA 0.01 0.07 0.69 -0.75 4.63 4.65 1a59A1 ASP 359 HB2 0.02 -0.05 -0.14 -0.04 2.71 2.50 1a59A1 ASP 359 HB3 0.03 0.02 0.16 -0.04 2.70 2.86 1a59A1 ASN 360 H -0.00 0.12 -0.06 -0.55 8.53 8.04 1a59A1 ASN 360 HA -0.01 0.17 0.69 -0.75 4.76 4.86 1a59A1 ASN 360 HB2 -0.01 0.15 0.07 -0.04 2.88 3.05 1a59A1 ASN 360 HB3 -0.01 -0.08 0.03 -0.04 2.79 2.69 1a59A1 ASN 360 HD21 -0.03 0.35 -0.10 -0.04 7.03 7.21 1a59A1 ASN 360 HD22 -0.02 -0.09 -0.18 -0.04 7.74 7.41 1a59A1 ALA 361 H -0.02 0.35 0.15 -0.55 8.40 8.33 1a59A1 ALA 361 HA -0.01 0.01 0.55 -0.75 4.34 4.14 1a59A1 ALA 361 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 1a59A1 LEU 362 H -0.02 0.06 0.13 -0.55 8.37 8.00 1a59A1 LEU 362 HA -0.04 0.19 0.48 -0.75 4.35 4.23 1a59A1 LEU 362 HB2 -0.02 0.05 0.13 -0.04 1.64 1.76 1a59A1 LEU 362 HB3 -0.02 -0.07 0.10 -0.04 1.64 1.61 1a59A1 LEU 362 HG -0.03 0.02 -0.45 -0.04 1.64 1.14 1a59A1 LEU 362 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.77 1a59A1 LEU 362 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 1a59A1 ILE 363 H -0.07 0.16 0.15 -0.55 8.25 7.94 1a59A1 ILE 363 HA -0.02 0.12 0.78 -0.75 4.18 4.30 1a59A1 ILE 363 HB -0.17 -0.03 0.23 -0.04 1.89 1.87 1a59A1 ILE 363 HG12 -0.05 0.04 -0.03 -0.04 1.49 1.41 1a59A1 ILE 363 HG13 -0.10 0.15 0.00 -0.04 1.21 1.22 1a59A1 ILE 363 HG23 -0.09 -0.02 -0.06 -0.04 0.93 0.72 1a59A1 ILE 363 HD13 -0.34 -0.02 -0.14 -0.04 0.88 0.34 1a59A1 ARG 364 H -0.00 0.26 -0.10 -0.55 8.46 8.07 1a59A1 ARG 364 HA -0.01 0.09 0.54 -0.75 4.34 4.21 1a59A1 ARG 364 HB2 -0.02 0.05 0.04 -0.04 1.90 1.93 1a59A1 ARG 364 HB3 -0.01 -0.05 -0.23 -0.04 1.80 1.47 1a59A1 ARG 364 HG2 -0.01 -0.06 -0.01 -0.04 1.67 1.55 1a59A1 ARG 364 HG3 0.00 0.04 -0.06 -0.04 1.67 1.61 1a59A1 ARG 364 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 1a59A1 ARG 364 HD3 -0.01 -0.07 -0.02 -0.04 3.22 3.09 1a59A1 PRO 365 HA 0.03 0.12 0.65 -0.51 4.44 4.73 1a59A1 PRO 365 HB2 0.04 0.07 0.14 -0.04 2.28 2.49 1a59A1 PRO 365 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 1a59A1 PRO 365 HG2 0.03 0.04 -0.14 -0.04 2.03 1.92 1a59A1 PRO 365 HG3 0.05 0.00 -0.01 -0.04 2.03 2.03 1a59A1 PRO 365 HD2 0.01 0.12 0.10 -0.04 3.68 3.87 1a59A1 PRO 365 HD3 0.03 0.10 -0.06 -0.04 3.65 3.68 1a59A1 LEU 366 H 0.04 0.11 0.16 -0.55 8.37 8.13 1a59A1 LEU 366 HA 0.02 0.21 0.86 -0.75 4.35 4.68 1a59A1 LEU 366 HB2 0.03 -0.03 -0.00 -0.04 1.64 1.60 1a59A1 LEU 366 HB3 0.02 0.05 0.10 -0.04 1.64 1.77 1a59A1 LEU 366 HG 0.02 -0.03 -0.06 -0.04 1.64 1.53 1a59A1 LEU 366 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 1a59A1 LEU 366 HD23 0.01 0.04 -0.07 -0.04 0.89 0.83 1a59A1 SER 367 H 0.03 0.25 0.19 -0.55 8.46 8.38 1a59A1 SER 367 HA 0.03 0.15 0.78 -0.75 4.49 4.70 1a59A1 SER 367 HB2 0.04 0.02 0.01 -0.04 3.95 3.98 1a59A1 SER 367 HB3 0.03 0.04 -0.13 -0.04 3.93 3.83 1a59A1 GLU 368 H 0.03 0.19 0.09 -0.55 8.60 8.36 1a59A1 GLU 368 HA 0.05 0.16 0.89 -0.75 4.29 4.64 1a59A1 GLU 368 HB2 0.02 0.00 -0.02 -0.04 2.09 2.05 1a59A1 GLU 368 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 1a59A1 GLU 368 HG2 0.03 0.15 -0.22 -0.04 2.34 2.25 1a59A1 GLU 368 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 1a59A1 TYR 369 H 0.17 0.16 0.08 -0.55 8.29 8.15 1a59A1 TYR 369 HA -0.00 0.02 0.51 -0.75 4.56 4.34 1a59A1 TYR 369 HB2 -0.00 0.02 0.08 -0.04 3.06 3.12 1a59A1 TYR 369 HB3 -0.00 0.04 0.10 -0.04 2.98 3.08 1a59A1 TYR 369 HD2 -0.00 0.02 -0.06 -0.04 7.15 7.07 1a59A1 TYR 369 HE2 -0.00 0.10 -0.14 -0.04 6.85 6.76 1a59A1 ASN 370 H -0.44 0.08 0.16 -0.55 8.53 7.78 1a59A1 ASN 370 HA -0.23 0.18 0.60 -0.75 4.76 4.55 1a59A1 ASN 370 HB2 -0.11 0.00 0.17 -0.04 2.88 2.90 1a59A1 ASN 370 HB3 -0.09 0.06 -0.14 -0.04 2.79 2.58 1a59A1 ASN 370 HD21 -0.06 -0.03 -0.01 -0.04 7.03 6.90 1a59A1 ASN 370 HD22 -0.06 0.01 0.02 -0.04 7.74 7.66 1a59A1 GLY 371 H -1.92 -0.02 0.01 -0.55 8.43 5.96 1a59A1 GLY 371 HA2 -0.26 0.16 0.66 -0.51 4.01 4.06 1a59A1 GLY 371 HA3 -0.45 0.02 0.34 -0.51 4.01 3.41 1a59A1 PRO 372 HA 0.01 -0.00 0.39 -0.51 4.44 4.33 1a59A1 PRO 372 HB2 0.08 0.03 0.01 -0.04 2.28 2.36 1a59A1 PRO 372 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 1a59A1 PRO 372 HG2 0.04 0.03 0.07 -0.04 2.03 2.12 1a59A1 PRO 372 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 1a59A1 PRO 372 HD2 0.13 0.08 0.16 -0.04 3.68 4.01 1a59A1 PRO 372 HD3 -0.02 0.09 0.21 -0.04 3.65 3.89 1a59A1 GLU 373 H 0.04 0.05 0.14 -0.55 8.60 8.28 1a59A1 GLU 373 HA 0.15 0.05 0.43 -0.75 4.29 4.16 1a59A1 GLN 374 H 0.06 0.05 0.12 -0.55 8.47 8.15 1a59A1 GLN 374 HA 0.02 0.02 0.36 -0.75 4.36 4.00 1a59A1 GLN 374 HB2 0.00 -0.01 0.14 -0.04 2.15 2.24 1a59A1 GLN 374 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 1a59A1 GLN 374 HG2 0.00 0.00 -0.27 -0.04 2.40 2.10 1a59A1 GLN 374 HG3 -0.01 0.03 0.02 -0.04 2.39 2.39 1a59A1 GLN 374 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 1a59A1 GLN 374 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 1a59A1 ARG 375 H 0.01 0.18 0.20 -0.55 8.46 8.30 1a59A1 ARG 375 HA 0.01 0.14 0.82 -0.75 4.34 4.56 1a59A1 ARG 375 HB2 0.01 -0.00 -0.17 -0.04 1.90 1.70 1a59A1 ARG 375 HB3 0.01 -0.02 0.07 -0.04 1.80 1.83 1a59A1 ARG 375 HG2 0.02 0.01 -0.11 -0.04 1.67 1.55 1a59A1 ARG 375 HG3 0.03 0.08 -0.09 -0.04 1.67 1.66 1a59A1 ARG 375 HD2 0.03 -0.01 -0.07 -0.04 3.22 3.13 1a59A1 ARG 375 HD3 0.02 -0.02 -0.08 -0.04 3.22 3.10 1a59A1 GLN 376 H 0.01 0.15 0.10 -0.55 8.47 8.18 1a59A1 GLN 376 HA 0.00 0.10 0.73 -0.75 4.36 4.43 1a59A1 GLN 376 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 1a59A1 GLN 376 HB3 0.00 0.09 0.00 -0.04 2.02 2.08 1a59A1 GLN 376 HG2 0.00 -0.03 -0.06 -0.04 2.40 2.28 1a59A1 GLN 376 HG3 0.00 0.01 -0.01 -0.04 2.39 2.35 1a59A1 GLN 376 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1a59A1 GLN 376 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1a59A1 VAL 377 H 0.00 0.11 0.14 -0.55 8.24 7.94 1a59A1 VAL 377 HA 0.00 0.12 0.51 -0.75 4.13 4.01 1a59A1 VAL 377 HB -0.00 -0.02 0.14 -0.04 2.12 2.20 1a59A1 VAL 377 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 1a59A1 VAL 377 HG23 -0.00 0.01 0.05 -0.04 0.95 0.97 1a59A1 PRO 378 HA 0.00 0.12 0.28 -0.51 4.44 4.33 1a59A1 PRO 378 HB2 0.00 0.00 0.07 -0.04 2.28 2.32 1a59A1 PRO 378 HB3 0.00 0.02 0.06 -0.04 2.02 2.07 1a59A1 PRO 378 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 1a59A1 PRO 378 HG3 0.00 0.08 0.04 -0.04 2.03 2.12 1a59A1 PRO 378 HD2 0.00 0.06 0.16 -0.04 3.68 3.86 1a59A1 PRO 378 HD3 0.00 0.24 0.28 -0.04 3.65 4.13