============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 12 1.000 27.747 55.211 -7.712 -99.200 -91.000 TYR 13 0.840 30.335 54.247 -1.029 -99.200 -91.000 TRP 16 1.040 34.786 61.316 -5.750 -99.200 -91.000 TRP6 16 1.020 33.441 62.821 -7.000 -99.200 -91.000 PHE 26 1.000 27.928 67.582 0.023 -99.200 -91.000 HIS 27 0.900 22.024 62.246 3.617 -99.200 -91.000 HIS 28 0.900 19.389 61.545 -4.443 -99.200 -91.000 TRP 30 1.040 10.551 62.515 -6.252 -99.200 -91.000 TRP6 30 1.020 9.407 64.101 -7.590 -99.200 -91.000 TRP 37 1.040 24.186 66.308 -3.238 -99.200 -91.000 TRP6 37 1.020 23.580 68.278 -2.107 -99.200 -91.000 PHE 43 1.000 32.802 76.064 -1.482 -99.200 -91.000 PHE 44 1.000 31.388 72.066 1.777 -99.200 -91.000 HIS 47 0.900 37.436 76.148 0.714 -99.200 -91.000 TYR 49 0.840 35.752 70.705 5.213 -99.200 -91.000 HIS 54 0.900 22.845 58.308 0.198 -99.200 -91.000 HIS 59 0.900 15.553 57.987 -5.837 -99.200 -91.000 HIS 69 0.900 10.900 52.037 -3.540 -99.200 -91.000 TYR 74 0.840 13.540 56.738 0.781 -99.200 -91.000 HIS 92 0.900 25.264 62.492 7.715 -99.200 -91.000 HIS 95 0.900 17.580 70.419 -2.990 -99.200 -91.000 TYR 105 0.840 22.506 58.789 9.797 -99.200 -91.000 PHE 142 1.000 2.107 67.082 -2.015 -99.200 -91.000 PHE 145 1.000 3.984 67.625 -7.566 -99.200 -91.000 PHE 156 1.000 5.725 65.295 -12.963 -99.200 -91.000 TYR 157 0.840 10.945 62.339 -13.588 -99.200 -91.000 PHE 165 1.000 14.137 70.641 -8.274 -99.200 -91.000 TYR 166 0.840 17.200 73.420 -11.265 -99.200 -91.000 PHE 168 1.000 16.360 77.454 -14.783 -99.200 -91.000 HIS 182 0.900 23.463 66.481 -14.035 -99.200 -91.000 TRP 183 1.040 15.236 68.289 -11.696 -99.200 -91.000 TRP6 183 1.020 13.360 66.913 -12.047 -99.200 -91.000 TRP 184 1.040 14.256 64.071 -19.385 -99.200 -91.000 TRP6 184 1.020 15.632 62.614 -20.651 -99.200 -91.000 HIS 195 0.900 12.657 58.540 -9.797 -99.200 -91.000 TYR 196 0.840 2.514 56.409 -8.393 -99.200 -91.000 PHE 202 1.000 8.087 64.787 -2.330 -99.200 -91.000 PHE 207 1.000 10.399 63.863 7.387 -99.200 -91.000 HIS 222 0.900 12.677 76.096 2.448 -99.200 -91.000 TYR 231 0.840 10.981 81.085 4.351 -99.200 -91.000 TYR 250 0.840 20.576 81.624 1.676 -99.200 -91.000 HIS 255 0.900 12.805 72.433 -3.725 -99.200 -91.000 HIS 261 0.900 20.400 82.132 -7.499 -99.200 -91.000 PHE 272 1.000 25.804 74.475 10.590 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a88A1 GLY 1 HA2 -0.21 -0.08 0.17 -0.51 4.01 3.39 1a88A1 GLY 1 HA3 -0.51 -0.00 0.20 -0.51 4.01 3.19 1a88A1 THR 2 H -0.02 0.20 0.18 -0.55 8.28 8.09 1a88A1 THR 2 HA 0.05 0.36 0.78 -0.75 4.39 4.82 1a88A1 THR 2 HB 0.10 -0.05 -0.00 -0.04 4.32 4.32 1a88A1 THR 2 HG23 0.11 -0.02 -0.19 -0.04 1.22 1.08 1a88A1 VAL 3 H 0.14 0.47 0.31 -0.55 8.24 8.62 1a88A1 VAL 3 HA 0.08 0.21 0.93 -0.75 4.13 4.59 1a88A1 VAL 3 HB 0.00 0.06 -0.06 -0.04 2.12 2.08 1a88A1 VAL 3 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 1a88A1 VAL 3 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 1a88A1 THR 4 H 0.04 0.20 0.11 -0.55 8.28 8.08 1a88A1 THR 4 HA 0.05 0.22 0.83 -0.75 4.39 4.73 1a88A1 THR 4 HB 0.03 0.00 0.10 -0.04 4.32 4.41 1a88A1 THR 4 HG23 0.03 0.04 -0.18 -0.04 1.22 1.07 1a88A1 THR 5 H 0.04 0.54 0.15 -0.55 8.28 8.47 1a88A1 THR 5 HA 0.02 0.22 0.67 -0.75 4.39 4.54 1a88A1 THR 5 HB 0.03 -0.07 0.11 -0.04 4.32 4.35 1a88A1 THR 5 HG23 0.04 0.08 -0.01 -0.04 1.22 1.30 1a88A1 SER 6 H 0.02 0.15 0.12 -0.55 8.46 8.20 1a88A1 SER 6 HA 0.01 0.16 0.25 -0.75 4.49 4.16 1a88A1 SER 6 HB2 0.01 0.04 0.08 -0.04 3.95 4.04 1a88A1 SER 6 HB3 0.01 0.07 0.12 -0.04 3.93 4.09 1a88A1 ASP 7 H 0.02 0.02 -0.14 -0.55 8.40 7.75 1a88A1 ASP 7 HA 0.01 0.19 0.43 -0.75 4.63 4.51 1a88A1 ASP 7 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 1a88A1 ASP 7 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 1a88A1 GLY 8 H 0.02 0.63 -0.60 -0.55 8.43 7.94 1a88A1 GLY 8 HA2 0.03 0.08 0.23 -0.51 4.01 3.83 1a88A1 GLY 8 HA3 0.02 0.09 0.54 -0.51 4.01 4.15 1a88A1 THR 9 H 0.04 -0.06 -0.30 -0.55 8.28 7.42 1a88A1 THR 9 HA 0.05 0.11 0.52 -0.75 4.39 4.31 1a88A1 THR 9 HB 0.06 -0.09 0.04 -0.04 4.32 4.29 1a88A1 THR 9 HG23 0.09 0.02 -0.14 -0.04 1.22 1.15 1a88A1 ASN 10 H 0.07 0.12 0.23 -0.55 8.53 8.40 1a88A1 ASN 10 HA 0.07 0.30 0.88 -0.75 4.76 5.27 1a88A1 ASN 10 HB2 0.07 -0.05 0.15 -0.04 2.88 3.01 1a88A1 ASN 10 HB3 0.09 0.06 -0.04 -0.04 2.79 2.85 1a88A1 ASN 10 HD21 0.04 0.03 -0.01 -0.04 7.03 7.05 1a88A1 ASN 10 HD22 0.05 -0.04 0.05 -0.04 7.74 7.76 1a88A1 ILE 11 H 0.11 0.70 0.38 -0.55 8.25 8.88 1a88A1 ILE 11 HA 0.17 0.05 0.86 -0.75 4.18 4.50 1a88A1 ILE 11 HB 0.10 0.03 0.17 -0.04 1.89 2.14 1a88A1 ILE 11 HG12 0.09 0.02 -0.23 -0.04 1.49 1.34 1a88A1 ILE 11 HG13 0.08 -0.02 -0.05 -0.04 1.21 1.17 1a88A1 ILE 11 HG23 0.17 0.05 -0.18 -0.04 0.93 0.94 1a88A1 ILE 11 HD13 0.16 0.01 -0.04 -0.04 0.88 0.97 1a88A1 PHE 12 H 0.29 0.09 0.21 -0.55 8.34 8.37 1a88A1 PHE 12 HA 0.03 0.37 0.82 -0.75 4.62 5.08 1a88A1 PHE 12 HB2 0.02 0.14 -0.07 -0.04 3.15 3.19 1a88A1 PHE 12 HB3 0.04 -0.22 0.08 -0.04 3.06 2.92 1a88A1 PHE 12 HD2 -0.01 -0.11 -0.09 -0.04 7.28 7.02 1a88A1 PHE 12 HE2 -0.03 -0.06 -0.08 -0.04 7.38 7.17 1a88A1 PHE 12 HZ 0.01 -0.04 -0.07 -0.04 7.32 7.18 1a88A1 TYR 13 H -1.03 0.81 0.33 -0.55 8.29 7.85 1a88A1 TYR 13 HA -0.26 0.01 0.93 -0.75 4.56 4.49 1a88A1 TYR 13 HB2 -0.16 -0.01 -0.09 -0.04 3.06 2.77 1a88A1 TYR 13 HB3 -0.10 -0.07 -0.27 -0.04 2.98 2.50 1a88A1 TYR 13 HD2 -0.16 0.05 -0.43 -0.04 7.15 6.56 1a88A1 TYR 13 HE2 -0.08 0.02 -0.32 -0.04 6.85 6.42 1a88A1 LYS 14 H -0.16 0.60 0.38 -0.55 8.42 8.69 1a88A1 LYS 14 HA -0.40 0.24 0.87 -0.75 4.32 4.27 1a88A1 LYS 14 HB2 -0.54 -0.06 0.07 -0.04 1.87 1.29 1a88A1 LYS 14 HB3 -1.30 0.01 -0.10 -0.04 1.79 0.37 1a88A1 LYS 14 HG2 -0.02 0.06 -0.06 -0.04 1.46 1.40 1a88A1 LYS 14 HG3 -0.08 -0.06 -0.18 -0.04 1.46 1.10 1a88A1 LYS 14 HD2 -0.28 -0.03 -0.13 -0.04 1.69 1.21 1a88A1 LYS 14 HD3 -0.79 0.02 -0.11 -0.04 1.68 0.76 1a88A1 LYS 14 HE2 0.31 0.07 -0.12 -0.04 2.99 3.21 1a88A1 LYS 14 HE3 0.14 -0.18 -0.22 -0.04 2.99 2.69 1a88A1 ASP 15 H -0.16 0.22 -0.04 -0.55 8.40 7.87 1a88A1 ASP 15 HA -0.05 0.26 0.92 -0.75 4.63 5.01 1a88A1 ASP 15 HB2 0.26 0.00 -0.28 -0.04 2.71 2.65 1a88A1 ASP 15 HB3 0.14 -0.02 0.06 -0.04 2.70 2.84 1a88A1 TRP 16 H 0.07 0.70 0.32 -0.55 7.97 8.51 1a88A1 TRP 16 HA 0.04 0.18 0.99 -0.75 4.62 5.07 1a88A1 TRP 16 HB2 0.07 0.00 0.05 -0.04 3.23 3.31 1a88A1 TRP 16 HB3 0.05 -0.02 0.05 -0.04 3.23 3.27 1a88A1 TRP 16 HD1 0.02 0.29 -0.16 -0.04 7.22 7.32 1a88A1 TRP 16 HE1 0.03 0.03 -0.03 -0.04 10.20 10.18 1a88A1 TRP 16 HE3 0.07 0.05 -0.11 -0.04 7.59 7.55 1a88A1 TRP 16 HZ2 0.07 -0.00 -0.06 -0.04 7.44 7.41 1a88A1 TRP 16 HZ3 0.06 -0.04 -0.10 -0.04 7.13 7.01 1a88A1 TRP 16 HH2 0.07 -0.05 -0.07 -0.04 7.19 7.10 1a88A1 GLY 17 H 0.19 0.05 0.14 -0.55 8.43 8.27 1a88A1 GLY 17 HA2 0.11 -0.01 0.34 -0.51 4.01 3.95 1a88A1 GLY 17 HA3 0.16 0.34 0.81 -0.51 4.01 4.81 1a88A1 PRO 18 HA 0.03 -0.02 0.36 -0.51 4.44 4.31 1a88A1 PRO 18 HB2 0.01 -0.10 -0.07 -0.04 2.28 2.08 1a88A1 PRO 18 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 1a88A1 PRO 18 HG2 0.00 0.26 -0.01 -0.04 2.03 2.24 1a88A1 PRO 18 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 1a88A1 PRO 18 HD2 0.08 0.35 -0.14 -0.04 3.68 3.93 1a88A1 PRO 18 HD3 0.05 0.06 0.12 -0.04 3.65 3.85 1a88A1 ARG 19 H 0.03 0.08 0.18 -0.55 8.46 8.20 1a88A1 ARG 19 HA 0.04 0.15 0.30 -0.75 4.34 4.08 1a88A1 ARG 19 HB2 0.02 -0.05 0.06 -0.04 1.90 1.90 1a88A1 ARG 19 HB3 0.03 0.06 0.09 -0.04 1.80 1.93 1a88A1 ARG 19 HG2 0.04 -0.07 0.15 -0.04 1.67 1.75 1a88A1 ARG 19 HG3 0.03 -0.03 0.06 -0.04 1.67 1.69 1a88A1 ARG 19 HD2 0.05 -0.04 0.01 -0.04 3.22 3.20 1a88A1 ARG 19 HD3 0.04 0.04 0.02 -0.04 3.22 3.28 1a88A1 ASP 20 H 0.02 -0.06 -0.30 -0.55 8.40 7.51 1a88A1 ASP 20 HA 0.01 0.25 0.80 -0.75 4.63 4.94 1a88A1 ASP 20 HB2 0.00 0.02 0.12 -0.04 2.71 2.81 1a88A1 ASP 20 HB3 0.01 -0.03 0.00 -0.04 2.70 2.63 1a88A1 GLY 21 H 0.02 0.35 -0.33 -0.55 8.43 7.92 1a88A1 GLY 21 HA2 -0.02 0.04 0.56 -0.51 4.01 4.09 1a88A1 GLY 21 HA3 0.01 0.07 0.29 -0.51 4.01 3.87 1a88A1 LEU 22 H 0.02 0.09 0.17 -0.55 8.37 8.11 1a88A1 LEU 22 HA 0.05 0.16 0.56 -0.75 4.35 4.37 1a88A1 LEU 22 HB2 0.10 -0.03 0.15 -0.04 1.64 1.81 1a88A1 LEU 22 HB3 0.37 -0.08 0.08 -0.04 1.64 1.96 1a88A1 LEU 22 HG 0.06 0.13 0.08 -0.04 1.64 1.87 1a88A1 LEU 22 HD13 0.12 -0.02 0.02 -0.04 0.93 1.01 1a88A1 LEU 22 HD23 0.05 0.02 -0.19 -0.04 0.89 0.72 1a88A1 PRO 23 HA -0.01 0.17 0.46 -0.51 4.44 4.56 1a88A1 PRO 23 HB2 -0.10 -0.08 -0.09 -0.04 2.28 1.96 1a88A1 PRO 23 HB3 -0.04 0.05 -0.04 -0.04 2.02 1.96 1a88A1 PRO 23 HG2 -0.03 -0.06 0.02 -0.04 2.03 1.91 1a88A1 PRO 23 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1a88A1 PRO 23 HD2 0.01 0.17 0.16 -0.04 3.68 3.98 1a88A1 PRO 23 HD3 0.02 0.29 0.30 -0.04 3.65 4.22 1a88A1 VAL 24 H -0.12 0.63 0.30 -0.55 8.24 8.50 1a88A1 VAL 24 HA -0.42 0.21 0.95 -0.75 4.13 4.13 1a88A1 VAL 24 HB -0.36 -0.03 0.20 -0.04 2.12 1.90 1a88A1 VAL 24 HG13 -1.21 -0.04 -0.12 -0.04 0.97 -0.44 1a88A1 VAL 24 HG23 -0.40 0.04 -0.10 -0.04 0.95 0.44 1a88A1 VAL 25 H -0.63 0.78 0.36 -0.55 8.24 8.20 1a88A1 VAL 25 HA -0.38 0.26 1.01 -0.75 4.13 4.27 1a88A1 VAL 25 HB -0.86 -0.04 0.07 -0.04 2.12 1.25 1a88A1 VAL 25 HG13 -0.34 -0.02 -0.20 -0.04 0.97 0.37 1a88A1 VAL 25 HG23 -0.41 0.02 -0.24 -0.04 0.95 0.28 1a88A1 PHE 26 H -0.25 0.69 0.44 -0.55 8.34 8.67 1a88A1 PHE 26 HA -0.63 0.26 0.90 -0.75 4.62 4.39 1a88A1 PHE 26 HB2 -0.91 0.00 0.16 -0.04 3.15 2.36 1a88A1 PHE 26 HB3 -3.11 -0.09 -0.01 -0.04 3.06 -0.20 1a88A1 PHE 26 HD2 -1.19 0.06 -0.08 -0.04 7.28 6.02 1a88A1 PHE 26 HE2 -0.27 0.02 -0.12 -0.04 7.38 6.96 1a88A1 PHE 26 HZ -0.52 0.06 -0.17 -0.04 7.32 6.65 1a88A1 HIS 27 H 0.11 0.70 0.35 -0.55 8.41 9.03 1a88A1 HIS 27 HA 0.09 0.13 0.94 -0.75 4.63 5.04 1a88A1 HIS 27 HB2 0.09 -0.08 0.17 -0.04 3.26 3.41 1a88A1 HIS 27 HB3 0.04 -0.03 0.06 -0.04 3.20 3.22 1a88A1 HIS 27 HD2 -0.08 0.17 -0.29 -0.04 6.97 6.72 1a88A1 HIS 27 HE1 -0.12 0.00 -0.15 -0.04 7.75 7.44 1a88A1 HIS 28 H 0.21 0.18 0.04 -0.55 8.41 8.29 1a88A1 HIS 28 HA 0.28 0.02 0.36 -0.75 4.63 4.53 1a88A1 HIS 28 HB2 -0.17 -0.05 0.06 -0.04 3.26 3.06 1a88A1 HIS 28 HB3 0.14 0.04 -0.13 -0.04 3.20 3.21 1a88A1 HIS 28 HD2 -0.16 0.35 0.01 -0.04 6.97 7.13 1a88A1 HIS 28 HE1 -0.55 0.09 -0.25 -0.04 7.75 7.00 1a88A1 GLY 29 H 0.13 0.07 0.11 -0.55 8.43 8.18 1a88A1 GLY 29 HA2 0.01 0.03 0.85 -0.51 4.01 4.40 1a88A1 GLY 29 HA3 0.07 0.02 0.36 -0.51 4.01 3.95 1a88A1 TRP 30 H 0.19 0.02 0.21 -0.55 7.97 7.85 1a88A1 TRP 30 HA -0.02 0.12 0.58 -0.75 4.62 4.55 1a88A1 TRP 30 HB2 0.04 -0.00 0.08 -0.04 3.23 3.31 1a88A1 TRP 30 HB3 -0.18 -0.05 0.14 -0.04 3.23 3.09 1a88A1 TRP 30 HD1 0.28 -0.02 -0.04 -0.04 7.22 7.40 1a88A1 TRP 30 HE1 0.23 0.35 0.09 -0.04 10.20 10.84 1a88A1 TRP 30 HE3 0.01 -0.09 -0.19 -0.04 7.59 7.28 1a88A1 TRP 30 HZ2 0.38 0.05 -0.07 -0.04 7.44 7.76 1a88A1 TRP 30 HZ3 0.02 -0.04 -0.06 -0.04 7.13 7.00 1a88A1 TRP 30 HH2 0.31 -0.01 -0.05 -0.04 7.19 7.40 1a88A1 PRO 31 HA -0.72 0.05 0.33 -0.51 4.44 3.59 1a88A1 PRO 31 HB2 -2.01 0.13 0.21 -0.04 2.28 0.57 1a88A1 PRO 31 HB3 -2.42 0.02 0.07 -0.04 2.02 -0.34 1a88A1 PRO 31 HG2 -2.15 0.05 0.06 -0.04 2.03 -0.05 1a88A1 PRO 31 HG3 -2.25 0.02 -0.00 -0.04 2.03 -0.24 1a88A1 PRO 31 HD2 -2.26 0.06 -0.02 -0.04 3.68 1.41 1a88A1 PRO 31 HD3 -1.40 0.12 0.32 -0.04 3.65 2.65 1a88A1 LEU 32 H -0.27 0.50 0.09 -0.55 8.37 8.14 1a88A1 LEU 32 HA -0.66 0.22 0.57 -0.75 4.35 3.72 1a88A1 LEU 32 HB2 -0.34 0.02 0.09 -0.04 1.64 1.36 1a88A1 LEU 32 HB3 -0.56 -0.12 0.13 -0.04 1.64 1.04 1a88A1 LEU 32 HG -0.84 -0.04 -0.57 -0.04 1.64 0.14 1a88A1 LEU 32 HD13 -0.51 -0.03 -0.10 -0.04 0.93 0.24 1a88A1 LEU 32 HD23 -1.75 0.03 -0.15 -0.04 0.89 -1.01 1a88A1 SER 33 H -0.57 0.20 0.18 -0.55 8.46 7.73 1a88A1 SER 33 HA -0.97 0.16 0.54 -0.75 4.49 3.47 1a88A1 SER 33 HB2 -0.22 -0.02 0.14 -0.04 3.95 3.81 1a88A1 SER 33 HB3 -0.31 0.23 -0.27 -0.04 3.93 3.54 1a88A1 ALA 34 H -0.09 0.22 0.01 -0.55 8.40 7.99 1a88A1 ALA 34 HA 0.28 0.10 0.25 -0.75 4.34 4.21 1a88A1 ALA 34 HB3 0.11 0.04 -0.24 -0.04 1.41 1.28 1a88A1 ASP 35 H -0.08 0.05 -0.40 -0.55 8.40 7.43 1a88A1 ASP 35 HA 0.09 0.12 0.20 -0.75 4.63 4.29 1a88A1 ASP 35 HB2 -0.06 -0.01 -0.03 -0.04 2.71 2.57 1a88A1 ASP 35 HB3 0.19 0.04 0.01 -0.04 2.70 2.90 1a88A1 ASP 36 H -0.24 0.41 -0.34 -0.55 8.40 7.69 1a88A1 ASP 36 HA -0.24 0.08 0.48 -0.75 4.63 4.19 1a88A1 ASP 36 HB2 -0.42 -0.06 0.13 -0.04 2.71 2.32 1a88A1 ASP 36 HB3 -0.69 0.02 -0.02 -0.04 2.70 1.98 1a88A1 TRP 37 H 0.06 0.47 -0.39 -0.55 7.97 7.57 1a88A1 TRP 37 HA -0.12 0.10 0.60 -0.75 4.62 4.45 1a88A1 TRP 37 HB2 -0.20 0.22 0.00 -0.04 3.23 3.21 1a88A1 TRP 37 HB3 -0.54 -0.05 0.03 -0.04 3.23 2.62 1a88A1 TRP 37 HD1 -0.01 0.08 -0.05 -0.04 7.22 7.20 1a88A1 TRP 37 HE1 0.12 -0.08 -0.56 -0.04 10.20 9.64 1a88A1 TRP 37 HE3 -0.22 -0.08 -0.04 -0.04 7.59 7.21 1a88A1 TRP 37 HZ2 0.18 0.16 -0.22 -0.04 7.44 7.52 1a88A1 TRP 37 HZ3 0.10 0.01 -0.12 -0.04 7.13 7.08 1a88A1 TRP 37 HH2 0.16 -0.01 -0.26 -0.04 7.19 7.04 1a88A1 ASP 38 H 0.10 0.40 -0.31 -0.55 8.40 8.05 1a88A1 ASP 38 HA 0.21 0.05 0.26 -0.75 4.63 4.39 1a88A1 ASP 38 HB2 0.11 -0.01 0.06 -0.04 2.71 2.82 1a88A1 ASP 38 HB3 0.12 0.02 -0.08 -0.04 2.70 2.72 1a88A1 ASN 39 H 0.08 0.14 -0.24 -0.55 8.53 7.97 1a88A1 ASN 39 HA 0.11 0.07 0.42 -0.75 4.76 4.60 1a88A1 ASN 39 HB2 0.04 0.01 0.07 -0.04 2.88 2.97 1a88A1 ASN 39 HB3 0.05 0.01 0.05 -0.04 2.79 2.86 1a88A1 ASN 39 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.92 1a88A1 ASN 39 HD22 0.02 0.00 -0.01 -0.04 7.74 7.72 1a88A1 GLN 40 H 0.15 0.13 -0.14 -0.55 8.47 8.07 1a88A1 GLN 40 HA 0.30 0.05 0.48 -0.75 4.36 4.44 1a88A1 GLN 40 HB2 0.16 0.02 0.06 -0.04 2.15 2.35 1a88A1 GLN 40 HB3 0.16 0.04 -0.05 -0.04 2.02 2.13 1a88A1 GLN 40 HG2 0.46 0.00 -0.05 -0.04 2.40 2.77 1a88A1 GLN 40 HG3 0.26 0.01 0.00 -0.04 2.39 2.62 1a88A1 GLN 40 HE21 0.03 0.46 0.09 -0.04 6.97 7.51 1a88A1 GLN 40 HE22 0.04 -0.05 -0.00 -0.04 7.69 7.64 1a88A1 MET 41 H 0.06 0.69 -0.18 -0.55 8.47 8.49 1a88A1 MET 41 HA 0.10 0.07 0.35 -0.75 4.52 4.29 1a88A1 MET 41 HB2 0.16 0.03 -0.04 -0.04 2.15 2.26 1a88A1 MET 41 HB3 0.31 0.00 -0.07 -0.04 2.03 2.23 1a88A1 MET 41 HG2 -0.11 0.03 -0.10 -0.04 2.63 2.40 1a88A1 MET 41 HG3 -0.61 -0.05 -0.14 -0.04 2.56 1.71 1a88A1 MET 41 HE3 -0.65 0.00 -0.26 -0.04 2.10 1.15 1a88A1 LEU 42 H 0.23 0.52 -0.12 -0.55 8.37 8.44 1a88A1 LEU 42 HA 0.20 0.04 0.34 -0.75 4.35 4.17 1a88A1 LEU 42 HB2 0.17 0.10 0.12 -0.04 1.64 1.99 1a88A1 LEU 42 HB3 0.12 -0.03 -0.02 -0.04 1.64 1.67 1a88A1 LEU 42 HG 0.18 0.17 0.05 -0.04 1.64 2.00 1a88A1 LEU 42 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 1a88A1 LEU 42 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.86 1a88A1 PHE 43 H 0.34 0.42 -0.24 -0.55 8.34 8.32 1a88A1 PHE 43 HA 0.09 0.02 0.40 -0.75 4.62 4.37 1a88A1 PHE 43 HB2 0.07 0.00 0.10 -0.04 3.15 3.28 1a88A1 PHE 43 HB3 0.12 0.03 0.20 -0.04 3.06 3.37 1a88A1 PHE 43 HD2 -0.29 0.01 -0.07 -0.04 7.28 6.89 1a88A1 PHE 43 HE2 -0.33 0.02 -0.10 -0.04 7.38 6.94 1a88A1 PHE 43 HZ -0.22 -0.00 -0.21 -0.04 7.32 6.85 1a88A1 PHE 44 H 0.54 0.59 -0.11 -0.55 8.34 8.81 1a88A1 PHE 44 HA 0.14 0.03 0.32 -0.75 4.62 4.36 1a88A1 PHE 44 HB2 0.31 0.14 0.08 -0.04 3.15 3.64 1a88A1 PHE 44 HB3 0.24 0.03 -0.10 -0.04 3.06 3.19 1a88A1 PHE 44 HD2 0.06 0.10 -0.01 -0.04 7.28 7.39 1a88A1 PHE 44 HE2 0.01 -0.02 -0.09 -0.04 7.38 7.25 1a88A1 PHE 44 HZ 0.12 -0.04 -0.36 -0.04 7.32 6.99 1a88A1 LEU 45 H 0.31 0.49 -0.16 -0.55 8.37 8.47 1a88A1 LEU 45 HA 0.22 0.21 0.52 -0.75 4.35 4.55 1a88A1 LEU 45 HB2 0.18 0.10 0.15 -0.04 1.64 2.02 1a88A1 LEU 45 HB3 0.10 -0.07 -0.12 -0.04 1.64 1.51 1a88A1 LEU 45 HG 0.33 0.07 -0.02 -0.04 1.64 1.98 1a88A1 LEU 45 HD13 0.25 -0.05 -0.11 -0.04 0.93 0.98 1a88A1 LEU 45 HD23 0.20 0.03 -0.08 -0.04 0.89 1.00 1a88A1 SER 46 H 0.03 0.52 -0.23 -0.55 8.46 8.23 1a88A1 SER 46 HA -0.08 0.01 0.53 -0.75 4.49 4.19 1a88A1 SER 46 HB2 -0.18 -0.10 0.12 -0.04 3.95 3.75 1a88A1 SER 46 HB3 -0.07 0.05 0.14 -0.04 3.93 4.01 1a88A1 HIS 47 H 0.04 0.32 -0.50 -0.55 8.41 7.72 1a88A1 HIS 47 HA -0.09 0.13 0.83 -0.75 4.63 4.76 1a88A1 HIS 47 HB2 0.00 0.03 0.10 -0.04 3.26 3.36 1a88A1 HIS 47 HB3 0.06 -0.02 0.17 -0.04 3.20 3.36 1a88A1 HIS 47 HD2 -1.23 0.20 -0.09 -0.04 6.97 5.81 1a88A1 HIS 47 HE1 -0.08 -0.05 -0.04 -0.04 7.75 7.54 1a88A1 GLY 48 H 0.01 0.39 -0.37 -0.55 8.43 7.91 1a88A1 GLY 48 HA2 -0.03 0.01 0.29 -0.51 4.01 3.77 1a88A1 GLY 48 HA3 -0.13 0.02 0.50 -0.51 4.01 3.89 1a88A1 TYR 49 H 0.27 0.43 0.00 -0.55 8.29 8.44 1a88A1 TYR 49 HA 0.08 0.11 0.70 -0.75 4.56 4.69 1a88A1 TYR 49 HB2 0.28 -0.12 -0.14 -0.04 3.06 3.04 1a88A1 TYR 49 HB3 0.10 0.20 0.03 -0.04 2.98 3.26 1a88A1 TYR 49 HD2 0.17 0.13 -0.04 -0.04 7.15 7.37 1a88A1 TYR 49 HE2 0.08 -0.01 -0.05 -0.04 6.85 6.82 1a88A1 ARG 50 H 0.17 0.42 -0.00 -0.55 8.46 8.49 1a88A1 ARG 50 HA 0.14 0.13 0.77 -0.75 4.34 4.62 1a88A1 ARG 50 HB2 0.07 0.11 -0.09 -0.04 1.90 1.95 1a88A1 ARG 50 HB3 0.06 -0.05 -0.24 -0.04 1.80 1.52 1a88A1 ARG 50 HG2 0.05 -0.08 -0.27 -0.04 1.67 1.32 1a88A1 ARG 50 HG3 0.08 0.02 -0.32 -0.04 1.67 1.42 1a88A1 ARG 50 HD2 0.03 0.13 -0.12 -0.04 3.22 3.22 1a88A1 ARG 50 HD3 0.01 -0.04 -0.16 -0.04 3.22 2.99 1a88A1 VAL 51 H 0.16 0.75 0.24 -0.55 8.24 8.83 1a88A1 VAL 51 HA 0.07 0.32 1.07 -0.75 4.13 4.84 1a88A1 VAL 51 HB 0.20 -0.09 0.04 -0.04 2.12 2.24 1a88A1 VAL 51 HG13 0.32 0.03 -0.26 -0.04 0.97 1.03 1a88A1 VAL 51 HG23 0.28 0.00 0.00 -0.04 0.95 1.20 1a88A1 ILE 52 H -0.06 0.73 0.41 -0.55 8.25 8.78 1a88A1 ILE 52 HA -0.13 0.36 0.90 -0.75 4.18 4.56 1a88A1 ILE 52 HB -0.18 -0.03 0.04 -0.04 1.89 1.68 1a88A1 ILE 52 HG12 -0.06 0.03 -0.00 -0.04 1.49 1.41 1a88A1 ILE 52 HG13 -0.05 -0.03 -0.58 -0.04 1.21 0.52 1a88A1 ILE 52 HG23 -0.16 -0.00 -0.16 -0.04 0.93 0.57 1a88A1 ILE 52 HD13 -0.10 0.01 -0.18 -0.04 0.88 0.56 1a88A1 ALA 53 H -0.11 0.53 0.27 -0.55 8.40 8.55 1a88A1 ALA 53 HA -0.05 0.22 0.88 -0.75 4.34 4.64 1a88A1 ALA 53 HB3 -0.04 -0.02 -0.02 -0.04 1.41 1.30 1a88A1 HIS 54 H 0.15 0.28 0.24 -0.55 8.41 8.53 1a88A1 HIS 54 HA 0.06 0.25 1.22 -0.75 4.63 5.39 1a88A1 HIS 54 HB2 0.05 0.17 -0.02 -0.04 3.26 3.42 1a88A1 HIS 54 HB3 -0.05 0.01 -0.08 -0.04 3.20 3.04 1a88A1 HIS 54 HD2 -0.00 0.06 -0.37 -0.04 6.97 6.61 1a88A1 HIS 54 HE1 -0.57 0.01 -0.05 -0.04 7.75 7.10 1a88A1 ASP 55 H 0.25 0.72 0.29 -0.55 8.40 9.11 1a88A1 ASP 55 HA 0.08 -0.09 0.76 -0.75 4.63 4.63 1a88A1 ASP 55 HB2 0.23 0.00 0.26 -0.04 2.71 3.16 1a88A1 ASP 55 HB3 0.11 0.34 -0.03 -0.04 2.70 3.08 1a88A1 ARG 56 H 0.46 0.07 0.04 -0.55 8.46 8.47 1a88A1 ARG 56 HA 0.04 0.03 0.36 -0.75 4.34 4.02 1a88A1 ARG 56 HB2 -0.54 -0.02 0.02 -0.04 1.90 1.33 1a88A1 ARG 56 HB3 -0.70 0.03 -0.06 -0.04 1.80 1.02 1a88A1 ARG 56 HG2 -0.33 0.21 -0.11 -0.04 1.67 1.39 1a88A1 ARG 56 HG3 -0.40 -0.07 0.03 -0.04 1.67 1.19 1a88A1 ARG 56 HD2 -0.74 0.00 -0.15 -0.04 3.22 2.30 1a88A1 ARG 56 HD3 -1.79 -0.05 -0.10 -0.04 3.22 1.24 1a88A1 ARG 57 H 0.15 0.03 0.12 -0.55 8.46 8.22 1a88A1 ARG 57 HA 0.20 0.09 0.40 -0.75 4.34 4.27 1a88A1 ARG 57 HB2 0.21 0.05 0.02 -0.04 1.90 2.14 1a88A1 ARG 57 HB3 0.18 -0.02 0.09 -0.04 1.80 2.00 1a88A1 ARG 57 HG2 0.35 -0.06 0.03 -0.04 1.67 1.95 1a88A1 ARG 57 HG3 0.45 -0.02 -0.13 -0.04 1.67 1.93 1a88A1 ARG 57 HD2 0.08 0.15 -0.13 -0.04 3.22 3.28 1a88A1 ARG 57 HD3 0.05 0.06 -0.11 -0.04 3.22 3.18 1a88A1 GLY 58 H 0.19 0.65 0.25 -0.55 8.43 8.97 1a88A1 GLY 58 HA2 0.09 0.03 0.40 -0.51 4.01 4.03 1a88A1 GLY 58 HA3 0.20 -0.06 0.49 -0.51 4.01 4.14 1a88A1 HIS 59 H 0.26 0.44 -0.11 -0.55 8.41 8.46 1a88A1 HIS 59 HA 0.06 0.14 1.02 -0.75 4.63 5.10 1a88A1 HIS 59 HB2 0.10 -0.01 -0.10 -0.04 3.26 3.21 1a88A1 HIS 59 HB3 -0.07 0.21 0.06 -0.04 3.20 3.35 1a88A1 HIS 59 HD2 -0.05 0.04 -0.27 -0.04 6.97 6.65 1a88A1 HIS 59 HE1 0.28 -0.05 -0.21 -0.04 7.75 7.73 1a88A1 GLY 60 H -0.04 0.28 0.10 -0.55 8.43 8.22 1a88A1 GLY 60 HA2 -0.12 0.07 0.29 -0.51 4.01 3.73 1a88A1 GLY 60 HA3 -0.09 -0.21 0.50 -0.51 4.01 3.70 1a88A1 ARG 61 H -0.13 -0.03 0.24 -0.55 8.46 7.99 1a88A1 ARG 61 HA -0.12 0.23 0.75 -0.75 4.34 4.45 1a88A1 ARG 61 HB2 -0.71 -0.07 0.06 -0.04 1.90 1.15 1a88A1 ARG 61 HB3 -0.33 0.03 0.14 -0.04 1.80 1.60 1a88A1 ARG 61 HG2 -0.31 0.05 -0.01 -0.04 1.67 1.36 1a88A1 ARG 61 HG3 -0.29 -0.06 -0.15 -0.04 1.67 1.13 1a88A1 ARG 61 HD2 -1.36 0.07 -0.02 -0.04 3.22 1.87 1a88A1 ARG 61 HD3 -0.41 0.00 -0.03 -0.04 3.22 2.74 1a88A1 SER 62 H 0.07 0.37 0.08 -0.55 8.46 8.43 1a88A1 SER 62 HA 0.14 0.05 0.79 -0.75 4.49 4.71 1a88A1 SER 62 HB2 0.15 0.14 0.09 -0.04 3.95 4.29 1a88A1 SER 62 HB3 0.15 -0.03 0.22 -0.04 3.93 4.22 1a88A1 ASP 63 H 0.10 0.50 0.33 -0.55 8.40 8.79 1a88A1 ASP 63 HA 0.05 0.11 0.35 -0.75 4.63 4.38 1a88A1 ASP 63 HB2 0.08 -0.05 0.15 -0.04 2.71 2.85 1a88A1 ASP 63 HB3 0.06 -0.04 -0.02 -0.04 2.70 2.67 1a88A1 GLN 64 H 0.05 0.16 0.04 -0.55 8.47 8.16 1a88A1 GLN 64 HA 0.10 0.11 0.90 -0.75 4.36 4.72 1a88A1 GLN 64 HB2 0.02 -0.02 0.25 -0.04 2.15 2.35 1a88A1 GLN 64 HB3 -0.00 -0.07 0.14 -0.04 2.02 2.04 1a88A1 GLN 64 HG2 -0.01 0.12 -0.24 -0.04 2.40 2.24 1a88A1 GLN 64 HG3 -0.00 -0.00 -0.02 -0.04 2.39 2.33 1a88A1 GLN 64 HE21 -0.10 0.12 -0.22 -0.04 6.97 6.73 1a88A1 GLN 64 HE22 -0.07 0.15 -0.10 -0.04 7.69 7.63 1a88A1 PRO 65 HA 0.07 0.10 0.53 -0.51 4.44 4.63 1a88A1 PRO 65 HB2 0.03 -0.06 0.05 -0.04 2.28 2.26 1a88A1 PRO 65 HB3 0.06 0.02 0.05 -0.04 2.02 2.10 1a88A1 PRO 65 HG2 0.06 0.15 -0.08 -0.04 2.03 2.11 1a88A1 PRO 65 HG3 0.08 -0.00 -0.03 -0.04 2.03 2.04 1a88A1 PRO 65 HD2 0.23 0.09 0.10 -0.04 3.68 4.07 1a88A1 PRO 65 HD3 0.12 0.15 -0.39 -0.04 3.65 3.49 1a88A1 SER 66 H 0.06 0.12 0.16 -0.55 8.46 8.26 1a88A1 SER 66 HA 0.12 0.11 0.46 -0.75 4.49 4.42 1a88A1 SER 66 HB2 0.04 0.04 0.12 -0.04 3.95 4.11 1a88A1 SER 66 HB3 0.04 -0.04 0.07 -0.04 3.93 3.96 1a88A1 THR 67 H 0.01 0.06 -0.09 -0.55 8.28 7.71 1a88A1 THR 67 HA 0.01 0.24 0.88 -0.75 4.39 4.77 1a88A1 THR 67 HB -0.03 -0.12 0.13 -0.04 4.32 4.26 1a88A1 THR 67 HG23 0.02 0.02 -0.16 -0.04 1.22 1.06 1a88A1 GLY 68 H -0.12 0.14 0.09 -0.55 8.43 7.99 1a88A1 GLY 68 HA2 -0.12 -0.01 0.21 -0.51 4.01 3.58 1a88A1 GLY 68 HA3 -0.15 0.15 0.44 -0.51 4.01 3.94 1a88A1 HIS 69 H -0.20 0.07 -0.17 -0.55 8.41 7.57 1a88A1 HIS 69 HA 0.17 0.19 0.44 -0.75 4.63 4.67 1a88A1 HIS 69 HB2 0.11 -0.02 0.10 -0.04 3.26 3.41 1a88A1 HIS 69 HB3 0.24 0.05 0.04 -0.04 3.20 3.49 1a88A1 HIS 69 HD2 0.09 0.05 -0.19 -0.04 6.97 6.88 1a88A1 HIS 69 HE1 0.15 0.01 -0.23 -0.04 7.75 7.64 1a88A1 ASP 70 H -0.58 0.54 0.07 -0.55 8.40 7.88 1a88A1 ASP 70 HA -0.22 0.17 0.62 -0.75 4.63 4.45 1a88A1 ASP 70 HB2 -0.12 -0.00 0.07 -0.04 2.71 2.62 1a88A1 ASP 70 HB3 -0.09 0.14 -0.26 -0.04 2.70 2.45 1a88A1 MET 71 H -0.12 0.24 0.13 -0.55 8.47 8.17 1a88A1 MET 71 HA 0.06 0.08 0.29 -0.75 4.52 4.21 1a88A1 MET 71 HB2 -0.01 0.00 0.09 -0.04 2.15 2.19 1a88A1 MET 71 HB3 0.19 0.08 -0.07 -0.04 2.03 2.19 1a88A1 MET 71 HG2 0.17 -0.05 -0.01 -0.04 2.63 2.69 1a88A1 MET 71 HG3 0.28 0.13 -0.02 -0.04 2.56 2.90 1a88A1 MET 71 HE3 0.41 0.05 -0.13 -0.04 2.10 2.39 1a88A1 ASP 72 H -0.07 0.09 -0.11 -0.55 8.40 7.77 1a88A1 ASP 72 HA 0.02 0.18 0.52 -0.75 4.63 4.60 1a88A1 ASP 72 HB2 -0.04 -0.08 0.02 -0.04 2.71 2.57 1a88A1 ASP 72 HB3 -0.01 0.08 -0.06 -0.04 2.70 2.66 1a88A1 THR 73 H -0.10 0.07 -0.21 -0.55 8.28 7.49 1a88A1 THR 73 HA 0.01 0.06 0.56 -0.75 4.39 4.27 1a88A1 THR 73 HB -0.14 0.22 0.16 -0.04 4.32 4.53 1a88A1 THR 73 HG23 0.02 -0.02 0.02 -0.04 1.22 1.20 1a88A1 TYR 74 H -0.11 0.45 -0.05 -0.55 8.29 8.03 1a88A1 TYR 74 HA 0.08 0.01 0.39 -0.75 4.56 4.29 1a88A1 TYR 74 HB2 0.11 0.05 0.10 -0.04 3.06 3.28 1a88A1 TYR 74 HB3 0.11 -0.01 -0.04 -0.04 2.98 3.00 1a88A1 TYR 74 HD2 0.12 -0.03 -0.08 -0.04 7.15 7.12 1a88A1 TYR 74 HE2 0.22 0.03 -0.12 -0.04 6.85 6.95 1a88A1 ALA 75 H 0.16 0.58 -0.18 -0.55 8.40 8.41 1a88A1 ALA 75 HA 0.15 0.05 0.50 -0.75 4.34 4.28 1a88A1 ALA 75 HB3 0.15 0.03 0.01 -0.04 1.41 1.55 1a88A1 ALA 76 H 0.08 0.39 -0.26 -0.55 8.40 8.07 1a88A1 ALA 76 HA 0.07 0.10 0.49 -0.75 4.34 4.24 1a88A1 ALA 76 HB3 0.04 0.00 0.12 -0.04 1.41 1.53 1a88A1 ASP 77 H 0.08 0.60 -0.14 -0.55 8.40 8.39 1a88A1 ASP 77 HA 0.02 -0.04 0.44 -0.75 4.63 4.29 1a88A1 ASP 77 HB2 0.11 0.18 0.18 -0.04 2.71 3.15 1a88A1 ASP 77 HB3 0.06 -0.03 0.01 -0.04 2.70 2.69 1a88A1 VAL 78 H -0.03 0.42 -0.25 -0.55 8.24 7.83 1a88A1 VAL 78 HA -0.36 -0.00 0.33 -0.75 4.13 3.34 1a88A1 VAL 78 HB -0.24 0.18 0.12 -0.04 2.12 2.14 1a88A1 VAL 78 HG13 -0.82 -0.01 -0.19 -0.04 0.97 -0.08 1a88A1 VAL 78 HG23 -0.05 0.04 -0.04 -0.04 0.95 0.86 1a88A1 ALA 79 H -0.02 0.43 -0.21 -0.55 8.40 8.06 1a88A1 ALA 79 HA 0.07 0.02 0.41 -0.75 4.34 4.10 1a88A1 ALA 79 HB3 0.13 0.03 0.10 -0.04 1.41 1.63 1a88A1 ALA 80 H -0.03 0.54 -0.19 -0.55 8.40 8.18 1a88A1 ALA 80 HA -0.02 0.01 0.44 -0.75 4.34 4.02 1a88A1 ALA 80 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1a88A1 LEU 81 H -0.15 0.42 -0.21 -0.55 8.37 7.89 1a88A1 LEU 81 HA -0.19 0.01 0.39 -0.75 4.35 3.80 1a88A1 LEU 81 HB2 -0.26 -0.04 0.01 -0.04 1.64 1.31 1a88A1 LEU 81 HB3 -0.30 0.17 0.12 -0.04 1.64 1.59 1a88A1 LEU 81 HG -0.36 0.03 -0.40 -0.04 1.64 0.87 1a88A1 LEU 81 HD13 -0.73 -0.01 -0.14 -0.04 0.93 0.02 1a88A1 LEU 81 HD23 -0.40 -0.02 -0.15 -0.04 0.89 0.28 1a88A1 THR 82 H -0.15 0.59 -0.06 -0.55 8.28 8.11 1a88A1 THR 82 HA -0.12 0.05 0.30 -0.75 4.39 3.87 1a88A1 THR 82 HB 0.03 0.02 0.09 -0.04 4.32 4.41 1a88A1 THR 82 HG23 -0.07 0.02 -0.07 -0.04 1.22 1.05 1a88A1 GLU 83 H -0.04 0.47 -0.29 -0.55 8.60 8.20 1a88A1 GLU 83 HA -0.01 0.06 0.44 -0.75 4.29 4.03 1a88A1 GLU 83 HB2 0.00 -0.01 0.09 -0.04 2.09 2.14 1a88A1 GLU 83 HB3 -0.02 0.11 0.17 -0.04 1.99 2.21 1a88A1 GLU 83 HG2 -0.01 0.02 -0.21 -0.04 2.34 2.10 1a88A1 GLU 83 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 1a88A1 ALA 84 H -0.06 0.51 -0.00 -0.55 8.40 8.30 1a88A1 ALA 84 HA -0.03 0.01 0.52 -0.75 4.34 4.09 1a88A1 ALA 84 HB3 -0.06 -0.01 0.14 -0.04 1.41 1.44 1a88A1 LEU 85 H -0.10 0.33 -0.40 -0.55 8.37 7.65 1a88A1 LEU 85 HA -0.05 0.10 0.54 -0.75 4.35 4.18 1a88A1 LEU 85 HB2 -0.11 -0.01 -0.12 -0.04 1.64 1.35 1a88A1 LEU 85 HB3 -0.08 -0.01 -0.03 -0.04 1.64 1.48 1a88A1 LEU 85 HG -0.30 0.21 -0.05 -0.04 1.64 1.46 1a88A1 LEU 85 HD13 -0.33 -0.03 -0.14 -0.04 0.93 0.38 1a88A1 LEU 85 HD23 -0.15 -0.01 -0.17 -0.04 0.89 0.52 1a88A1 ASP 86 H -0.04 0.16 -0.37 -0.55 8.40 7.61 1a88A1 ASP 86 HA -0.01 0.02 0.38 -0.75 4.63 4.26 1a88A1 ASP 86 HB2 -0.01 0.02 -0.11 -0.04 2.71 2.57 1a88A1 ASP 86 HB3 -0.01 0.09 0.05 -0.04 2.70 2.79 1a88A1 LEU 87 H -0.02 0.32 0.09 -0.55 8.37 8.22 1a88A1 LEU 87 HA -0.01 0.15 0.49 -0.75 4.35 4.23 1a88A1 LEU 87 HB2 0.02 -0.08 0.04 -0.04 1.64 1.58 1a88A1 LEU 87 HB3 -0.00 0.03 -0.06 -0.04 1.64 1.56 1a88A1 LEU 87 HG -0.07 -0.03 -0.07 -0.04 1.64 1.43 1a88A1 LEU 87 HD13 -0.10 -0.03 -0.13 -0.04 0.93 0.63 1a88A1 LEU 87 HD23 -0.06 0.04 -0.16 -0.04 0.89 0.68 1a88A1 ARG 88 H 0.01 0.28 0.23 -0.55 8.46 8.42 1a88A1 ARG 88 HA 0.02 0.16 0.86 -0.75 4.34 4.62 1a88A1 ARG 88 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 1a88A1 ARG 88 HB3 0.01 -0.00 0.00 -0.04 1.80 1.77 1a88A1 ARG 88 HG2 0.01 0.10 -0.40 -0.04 1.67 1.33 1a88A1 ARG 88 HG3 0.00 -0.08 -0.08 -0.04 1.67 1.47 1a88A1 ARG 88 HD2 0.00 -0.07 -0.10 -0.04 3.22 3.01 1a88A1 ARG 88 HD3 0.01 0.13 -0.14 -0.04 3.22 3.18 1a88A1 GLY 89 H 0.02 0.63 0.13 -0.55 8.43 8.66 1a88A1 GLY 89 HA2 0.01 -0.04 0.12 -0.51 4.01 3.60 1a88A1 GLY 89 HA3 0.01 0.02 0.29 -0.51 4.01 3.82 1a88A1 ALA 90 H 0.06 0.39 -0.20 -0.55 8.40 8.10 1a88A1 ALA 90 HA -0.04 0.30 0.53 -0.75 4.34 4.38 1a88A1 ALA 90 HB3 0.02 -0.02 -0.03 -0.04 1.41 1.34 1a88A1 VAL 91 H -0.17 0.70 0.42 -0.55 8.24 8.64 1a88A1 VAL 91 HA -0.00 0.25 1.05 -0.75 4.13 4.67 1a88A1 VAL 91 HB -0.25 -0.04 0.20 -0.04 2.12 1.98 1a88A1 VAL 91 HG13 -0.06 -0.03 -0.25 -0.04 0.97 0.58 1a88A1 VAL 91 HG23 -0.07 0.03 -0.04 -0.04 0.95 0.83 1a88A1 HIS 92 H 0.10 0.54 0.29 -0.55 8.41 8.79 1a88A1 HIS 92 HA -0.14 0.23 0.94 -0.75 4.63 4.91 1a88A1 HIS 92 HB2 -0.03 0.03 0.13 -0.04 3.26 3.35 1a88A1 HIS 92 HB3 -0.12 -0.06 -0.09 -0.04 3.20 2.89 1a88A1 HIS 92 HD2 0.04 0.11 -0.31 -0.04 6.97 6.77 1a88A1 HIS 92 HE1 -0.17 -0.03 -0.15 -0.04 7.75 7.36 1a88A1 ILE 93 H -0.30 0.82 0.35 -0.55 8.25 8.57 1a88A1 ILE 93 HA -0.08 0.19 0.95 -0.75 4.18 4.48 1a88A1 ILE 93 HB -0.71 -0.03 0.07 -0.04 1.89 1.19 1a88A1 ILE 93 HG12 -0.17 0.04 -0.26 -0.04 1.49 1.06 1a88A1 ILE 93 HG13 -0.50 0.03 -0.37 -0.04 1.21 0.33 1a88A1 ILE 93 HG23 0.04 -0.03 -0.16 -0.04 0.93 0.74 1a88A1 ILE 93 HD13 -0.44 0.00 -0.15 -0.04 0.88 0.25 1a88A1 GLY 94 H 0.03 0.69 0.33 -0.55 8.43 8.94 1a88A1 GLY 94 HA2 0.28 0.18 1.02 -0.51 4.01 4.97 1a88A1 GLY 94 HA3 0.04 0.08 -0.08 -0.51 4.01 3.54 1a88A1 HIS 95 H 0.45 0.64 0.17 -0.55 8.41 9.13 1a88A1 HIS 95 HA 0.06 0.39 0.95 -0.75 4.63 5.28 1a88A1 HIS 95 HB2 0.21 0.02 -0.07 -0.04 3.26 3.38 1a88A1 HIS 95 HB3 0.07 -0.05 0.08 -0.04 3.20 3.26 1a88A1 HIS 95 HD2 -0.21 0.02 -0.07 -0.04 6.97 6.66 1a88A1 HIS 95 HE1 -0.12 -0.01 -0.06 -0.04 7.75 7.52 1a88A1 SER 96 H -0.39 0.71 0.11 -0.55 8.46 8.35 1a88A1 SER 96 HA -0.23 0.41 0.52 -0.75 4.49 4.44 1a88A1 SER 96 HB2 -1.31 0.10 0.00 -0.04 3.95 2.70 1a88A1 SER 96 HB3 -0.41 -0.05 -0.19 -0.04 3.93 3.24 1a88A1 THR 97 H -0.15 0.08 0.31 -0.55 8.28 7.97 1a88A1 THR 97 HA -0.04 0.07 0.52 -0.75 4.39 4.19 1a88A1 THR 97 HB 0.02 -0.04 0.17 -0.04 4.32 4.43 1a88A1 THR 97 HG23 0.17 0.02 -0.11 -0.04 1.22 1.26 1a88A1 GLY 98 H -0.03 0.56 -0.14 -0.55 8.43 8.28 1a88A1 GLY 98 HA2 0.00 -0.00 0.34 -0.51 4.01 3.83 1a88A1 GLY 98 HA3 0.10 0.24 0.07 -0.51 4.01 3.90 1a88A1 GLY 99 H -0.06 0.42 -0.89 -0.55 8.43 7.36 1a88A1 GLY 99 HA2 -0.07 0.10 0.33 -0.51 4.01 3.85 1a88A1 GLY 99 HA3 -0.09 0.05 0.16 -0.51 4.01 3.62 1a88A1 GLY 100 H -0.17 0.28 -0.26 -0.55 8.43 7.73 1a88A1 GLY 100 HA2 -0.96 0.06 0.23 -0.51 4.01 2.84 1a88A1 GLY 100 HA3 -0.57 0.08 0.26 -0.51 4.01 3.27 1a88A1 GLU 101 H -0.01 0.39 -0.14 -0.55 8.60 8.29 1a88A1 GLU 101 HA 0.16 -0.02 0.42 -0.75 4.29 4.10 1a88A1 GLU 101 HB2 0.13 -0.04 0.02 -0.04 2.09 2.16 1a88A1 GLU 101 HB3 0.04 0.16 0.07 -0.04 1.99 2.22 1a88A1 GLU 101 HG2 0.15 0.06 -0.35 -0.04 2.34 2.16 1a88A1 GLU 101 HG3 0.19 -0.07 -0.22 -0.04 2.34 2.20 1a88A1 VAL 102 H -0.15 0.54 -0.30 -0.55 8.24 7.78 1a88A1 VAL 102 HA -0.25 0.01 0.36 -0.75 4.13 3.51 1a88A1 VAL 102 HB -0.16 0.09 0.07 -0.04 2.12 2.09 1a88A1 VAL 102 HG13 -0.09 0.02 -0.23 -0.04 0.97 0.62 1a88A1 VAL 102 HG23 -0.58 0.01 -0.21 -0.04 0.95 0.12 1a88A1 ALA 103 H -0.15 0.53 -0.14 -0.55 8.40 8.09 1a88A1 ALA 103 HA -0.06 0.07 0.32 -0.75 4.34 3.92 1a88A1 ALA 103 HB3 -0.12 0.01 0.03 -0.04 1.41 1.29 1a88A1 ARG 104 H 0.07 0.48 -0.19 -0.55 8.46 8.27 1a88A1 ARG 104 HA 0.09 0.03 0.30 -0.75 4.34 4.01 1a88A1 ARG 104 HB2 0.27 -0.04 0.03 -0.04 1.90 2.12 1a88A1 ARG 104 HB3 0.17 0.06 0.08 -0.04 1.80 2.07 1a88A1 ARG 104 HG2 0.09 0.00 -0.14 -0.04 1.67 1.58 1a88A1 ARG 104 HG3 0.06 0.03 0.00 -0.04 1.67 1.73 1a88A1 ARG 104 HD2 0.08 -0.12 -0.29 -0.04 3.22 2.86 1a88A1 ARG 104 HD3 0.03 -0.01 -0.08 -0.04 3.22 3.12 1a88A1 TYR 105 H 0.12 0.56 -0.11 -0.55 8.29 8.32 1a88A1 TYR 105 HA -0.03 0.01 0.35 -0.75 4.56 4.13 1a88A1 TYR 105 HB2 -0.03 -0.08 0.10 -0.04 3.06 3.01 1a88A1 TYR 105 HB3 -0.14 0.08 0.12 -0.04 2.98 3.00 1a88A1 TYR 105 HD2 -0.26 0.04 -0.10 -0.04 7.15 6.79 1a88A1 TYR 105 HE2 -0.43 -0.00 -0.14 -0.04 6.85 6.23 1a88A1 VAL 106 H -0.09 0.64 -0.16 -0.55 8.24 8.08 1a88A1 VAL 106 HA -0.50 -0.01 0.32 -0.75 4.13 3.19 1a88A1 VAL 106 HB -0.10 0.10 0.04 -0.04 2.12 2.12 1a88A1 VAL 106 HG13 -0.10 -0.01 -0.17 -0.04 0.97 0.65 1a88A1 VAL 106 HG23 -0.12 -0.01 -0.06 -0.04 0.95 0.71 1a88A1 ALA 107 H -0.09 0.42 -0.26 -0.55 8.40 7.93 1a88A1 ALA 107 HA -0.07 0.07 0.22 -0.75 4.34 3.80 1a88A1 ALA 107 HB3 -0.02 0.02 0.07 -0.04 1.41 1.43 1a88A1 ARG 108 H -0.16 0.28 -0.47 -0.55 8.46 7.55 1a88A1 ARG 108 HA -0.08 0.14 0.78 -0.75 4.34 4.43 1a88A1 ARG 108 HB2 -0.07 0.10 0.02 -0.04 1.90 1.91 1a88A1 ARG 108 HB3 -0.05 -0.11 0.05 -0.04 1.80 1.65 1a88A1 ARG 108 HG2 -0.03 -0.02 -0.04 -0.04 1.67 1.54 1a88A1 ARG 108 HG3 -0.03 0.01 -0.11 -0.04 1.67 1.50 1a88A1 ARG 108 HD2 0.02 0.00 -0.07 -0.04 3.22 3.13 1a88A1 ARG 108 HD3 -0.00 -0.06 -0.03 -0.04 3.22 3.09 1a88A1 ALA 109 H -0.32 0.33 -0.22 -0.55 8.40 7.64 1a88A1 ALA 109 HA -0.27 -0.06 0.43 -0.75 4.34 3.69 1a88A1 ALA 109 HB3 -0.66 0.02 0.00 -0.04 1.41 0.73 1a88A1 GLU 110 H -0.06 0.03 0.15 -0.55 8.60 8.17 1a88A1 GLU 110 HA -0.04 0.08 0.45 -0.75 4.29 4.02 1a88A1 GLU 110 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.08 1a88A1 GLU 110 HB3 -0.02 0.08 0.05 -0.04 1.99 2.06 1a88A1 GLU 110 HG2 -0.01 0.00 0.07 -0.04 2.34 2.37 1a88A1 GLU 110 HG3 -0.00 -0.05 0.12 -0.04 2.34 2.37 1a88A1 PRO 111 HA -0.04 0.04 0.42 -0.51 4.44 4.35 1a88A1 PRO 111 HB2 -0.02 -0.01 0.10 -0.04 2.28 2.31 1a88A1 PRO 111 HB3 -0.03 0.03 0.14 -0.04 2.02 2.13 1a88A1 PRO 111 HG2 -0.03 -0.01 0.11 -0.04 2.03 2.06 1a88A1 PRO 111 HG3 -0.04 0.13 0.12 -0.04 2.03 2.20 1a88A1 PRO 111 HD2 -0.03 0.04 0.21 -0.04 3.68 3.87 1a88A1 PRO 111 HD3 -0.04 0.18 0.27 -0.04 3.65 4.02 1a88A1 GLY 112 H -0.02 0.18 0.16 -0.55 8.43 8.20 1a88A1 GLY 112 HA2 -0.01 0.02 0.35 -0.51 4.01 3.85 1a88A1 GLY 112 HA3 -0.01 0.15 0.56 -0.51 4.01 4.20 1a88A1 ARG 113 H -0.01 0.50 -0.34 -0.55 8.46 8.05 1a88A1 ARG 113 HA 0.03 0.21 0.47 -0.75 4.34 4.30 1a88A1 ARG 113 HB2 -0.01 0.08 0.02 -0.04 1.90 1.95 1a88A1 ARG 113 HB3 0.11 -0.08 -0.05 -0.04 1.80 1.73 1a88A1 ARG 113 HG2 0.01 0.02 -0.05 -0.04 1.67 1.61 1a88A1 ARG 113 HG3 0.01 -0.10 0.04 -0.04 1.67 1.58 1a88A1 ARG 113 HD2 0.11 -0.14 -0.04 -0.04 3.22 3.11 1a88A1 ARG 113 HD3 0.05 0.36 0.04 -0.04 3.22 3.64 1a88A1 VAL 114 H -0.01 0.12 -0.11 -0.55 8.24 7.68 1a88A1 VAL 114 HA 0.11 0.23 1.01 -0.75 4.13 4.73 1a88A1 VAL 114 HB -0.06 -0.01 -0.01 -0.04 2.12 2.00 1a88A1 VAL 114 HG13 0.05 0.00 -0.25 -0.04 0.97 0.74 1a88A1 VAL 114 HG23 -0.12 -0.01 -0.21 -0.04 0.95 0.57 1a88A1 ALA 115 H 0.05 0.80 0.11 -0.55 8.40 8.82 1a88A1 ALA 115 HA 0.00 0.11 0.77 -0.75 4.34 4.47 1a88A1 ALA 115 HB3 -0.01 -0.00 -0.10 -0.04 1.41 1.26 1a88A1 LYS 116 H 0.04 0.35 0.30 -0.55 8.42 8.56 1a88A1 LYS 116 HA 0.06 0.27 0.63 -0.75 4.32 4.53 1a88A1 LYS 116 HB2 0.02 -0.11 -0.06 -0.04 1.87 1.67 1a88A1 LYS 116 HB3 0.18 0.01 0.01 -0.04 1.79 1.95 1a88A1 LYS 116 HG2 -0.14 0.06 0.04 -0.04 1.46 1.38 1a88A1 LYS 116 HG3 -0.09 -0.06 -0.39 -0.04 1.46 0.88 1a88A1 LYS 116 HD2 -0.29 -0.06 -0.10 -0.04 1.69 1.21 1a88A1 LYS 116 HD3 -1.01 -0.03 -0.10 -0.04 1.68 0.50 1a88A1 LYS 116 HE2 -0.20 -0.03 -0.05 -0.04 2.99 2.67 1a88A1 LYS 116 HE3 -0.17 0.07 -0.05 -0.04 2.99 2.79 1a88A1 ALA 117 H 0.20 0.63 0.33 -0.55 8.40 9.02 1a88A1 ALA 117 HA 0.07 0.15 0.94 -0.75 4.34 4.74 1a88A1 ALA 117 HB3 0.02 0.00 -0.08 -0.04 1.41 1.30 1a88A1 VAL 118 H -0.02 0.70 0.41 -0.55 8.24 8.78 1a88A1 VAL 118 HA -0.16 0.25 1.02 -0.75 4.13 4.49 1a88A1 VAL 118 HB -0.05 -0.12 0.14 -0.04 2.12 2.06 1a88A1 VAL 118 HG13 -0.05 -0.02 -0.15 -0.04 0.97 0.70 1a88A1 VAL 118 HG23 -0.08 0.01 -0.19 -0.04 0.95 0.65 1a88A1 LEU 119 H -0.06 0.70 0.29 -0.55 8.37 8.75 1a88A1 LEU 119 HA -0.02 0.17 1.06 -0.75 4.35 4.82 1a88A1 LEU 119 HB2 -0.02 -0.02 0.22 -0.04 1.64 1.78 1a88A1 LEU 119 HB3 -0.04 -0.09 0.06 -0.04 1.64 1.53 1a88A1 LEU 119 HG -0.05 0.05 -0.16 -0.04 1.64 1.44 1a88A1 LEU 119 HD13 -0.06 0.00 -0.12 -0.04 0.93 0.71 1a88A1 LEU 119 HD23 -0.07 0.04 -0.15 -0.04 0.89 0.66 1a88A1 VAL 120 H 0.07 0.75 0.26 -0.55 8.24 8.77 1a88A1 VAL 120 HA 0.04 0.27 1.08 -0.75 4.13 4.77 1a88A1 VAL 120 HB 0.22 -0.06 0.08 -0.04 2.12 2.32 1a88A1 VAL 120 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 1a88A1 VAL 120 HG23 0.13 0.02 -0.17 -0.04 0.95 0.89 1a88A1 SER 121 H -0.13 0.69 0.40 -0.55 8.46 8.87 1a88A1 SER 121 HA -1.19 0.05 0.48 -0.75 4.49 3.07 1a88A1 SER 121 HB2 -0.39 -0.03 0.18 -0.04 3.95 3.67 1a88A1 SER 121 HB3 -0.37 -0.04 0.32 -0.04 3.93 3.80 1a88A1 ALA 122 H 0.00 0.15 -0.29 -0.55 8.40 7.72 1a88A1 ALA 122 HA -0.10 0.04 0.60 -0.75 4.34 4.12 1a88A1 ALA 122 HB3 -0.06 -0.00 -0.08 -0.04 1.41 1.23 1a88A1 VAL 123 H -0.09 0.13 0.06 -0.55 8.24 7.79 1a88A1 VAL 123 HA 0.05 0.10 0.25 -0.75 4.13 3.78 1a88A1 VAL 123 HB 0.15 0.11 0.00 -0.04 2.12 2.35 1a88A1 VAL 123 HG13 -0.02 -0.04 -0.10 -0.04 0.97 0.77 1a88A1 VAL 123 HG23 -0.05 -0.01 0.02 -0.04 0.95 0.86 1a88A1 PRO 124 HA 0.18 0.01 0.23 -0.51 4.44 4.35 1a88A1 PRO 124 HB2 -0.04 0.06 -0.27 -0.04 2.28 1.99 1a88A1 PRO 124 HB3 0.02 0.02 -0.05 -0.04 2.02 1.96 1a88A1 PRO 124 HG2 -0.26 0.08 -0.18 -0.04 2.03 1.62 1a88A1 PRO 124 HG3 -0.79 0.01 -0.09 -0.04 2.03 1.12 1a88A1 PRO 124 HD2 -0.12 0.04 -0.39 -0.04 3.68 3.17 1a88A1 PRO 124 HD3 -0.31 -0.08 -0.08 -0.04 3.65 3.14 1a88A1 PRO 125 HA 0.14 -0.03 0.27 -0.51 4.44 4.30 1a88A1 PRO 125 HB2 0.04 0.07 0.00 -0.04 2.28 2.35 1a88A1 PRO 125 HB3 0.05 -0.07 -0.04 -0.04 2.02 1.92 1a88A1 PRO 125 HG2 0.01 0.05 -0.03 -0.04 2.03 2.01 1a88A1 PRO 125 HG3 0.02 0.05 -0.17 -0.04 2.03 1.88 1a88A1 PRO 125 HD2 0.00 0.32 0.27 -0.04 3.68 4.24 1a88A1 PRO 125 HD3 -0.02 0.22 0.42 -0.04 3.65 4.23 1a88A1 VAL 126 H 0.07 0.46 0.12 -0.55 8.24 8.34 1a88A1 VAL 126 HA 0.13 0.17 0.42 -0.75 4.13 4.10 1a88A1 VAL 126 HB 0.01 -0.09 0.09 -0.04 2.12 2.10 1a88A1 VAL 126 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.82 1a88A1 VAL 126 HG23 -0.02 0.02 -0.22 -0.04 0.95 0.70 1a88A1 MET 127 H 0.05 0.20 0.11 -0.55 8.47 8.28 1a88A1 MET 127 HA 0.09 0.19 0.73 -0.75 4.52 4.77 1a88A1 MET 127 HB2 -0.01 0.07 0.29 -0.04 2.15 2.45 1a88A1 MET 127 HB3 0.21 -0.10 0.01 -0.04 2.03 2.12 1a88A1 MET 127 HG2 0.13 0.04 -0.00 -0.04 2.63 2.76 1a88A1 MET 127 HG3 0.14 0.09 0.04 -0.04 2.56 2.80 1a88A1 MET 127 HE3 0.33 0.01 0.06 -0.04 2.10 2.46 1a88A1 VAL 128 H -0.02 0.38 0.23 -0.55 8.24 8.27 1a88A1 VAL 128 HA 0.19 0.14 0.60 -0.75 4.13 4.30 1a88A1 VAL 128 HB -0.11 0.07 0.07 -0.04 2.12 2.11 1a88A1 VAL 128 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.79 1a88A1 VAL 128 HG23 0.10 0.01 0.02 -0.04 0.95 1.05 1a88A1 LYS 129 H 0.08 0.54 0.16 -0.55 8.42 8.64 1a88A1 LYS 129 HA 0.02 0.34 0.55 -0.75 4.32 4.48 1a88A1 LYS 129 HB2 0.02 0.13 -0.36 -0.04 1.87 1.62 1a88A1 LYS 129 HB3 0.02 -0.20 -0.01 -0.04 1.79 1.57 1a88A1 LYS 129 HG2 0.01 -0.07 -0.30 -0.04 1.46 1.05 1a88A1 LYS 129 HG3 0.01 0.11 0.01 -0.04 1.46 1.55 1a88A1 LYS 129 HD2 0.00 -0.15 -0.06 -0.04 1.69 1.44 1a88A1 LYS 129 HD3 -0.00 -0.06 -0.06 -0.04 1.68 1.51 1a88A1 LYS 129 HE2 -0.00 -0.08 0.01 -0.04 2.99 2.87 1a88A1 LYS 129 HE3 0.00 0.25 0.04 -0.04 2.99 3.24 1a88A1 SER 130 H 0.01 0.42 0.14 -0.55 8.46 8.48 1a88A1 SER 130 HA -0.00 0.14 0.54 -0.75 4.49 4.41 1a88A1 SER 130 HB2 -0.01 -0.15 0.14 -0.04 3.95 3.88 1a88A1 SER 130 HB3 -0.01 0.18 -0.16 -0.04 3.93 3.89 1a88A1 ASP 131 H -0.01 0.18 0.13 -0.55 8.40 8.15 1a88A1 ASP 131 HA -0.01 0.11 0.24 -0.75 4.63 4.22 1a88A1 ASP 131 HB2 -0.01 0.02 -0.04 -0.04 2.71 2.64 1a88A1 ASP 131 HB3 -0.01 0.05 0.06 -0.04 2.70 2.77 1a88A1 THR 132 H -0.01 0.01 -0.20 -0.55 8.28 7.53 1a88A1 THR 132 HA -0.01 0.21 0.77 -0.75 4.39 4.61 1a88A1 THR 132 HB -0.01 0.05 0.11 -0.04 4.32 4.44 1a88A1 THR 132 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 1a88A1 ASN 133 H -0.00 0.19 -0.49 -0.55 8.53 7.68 1a88A1 ASN 133 HA 0.00 0.18 0.71 -0.75 4.76 4.90 1a88A1 ASN 133 HB2 0.00 0.04 -0.26 -0.04 2.88 2.62 1a88A1 ASN 133 HB3 0.01 0.02 0.06 -0.04 2.79 2.84 1a88A1 ASN 133 HD21 0.03 0.09 -0.18 -0.04 7.03 6.93 1a88A1 ASN 133 HD22 0.02 0.40 -0.31 -0.04 7.74 7.82 1a88A1 PRO 134 HA 0.00 0.08 0.46 -0.51 4.44 4.48 1a88A1 PRO 134 HB2 0.00 0.03 -0.02 -0.04 2.28 2.24 1a88A1 PRO 134 HB3 -0.00 0.03 0.07 -0.04 2.02 2.09 1a88A1 PRO 134 HG2 0.00 -0.00 0.02 -0.04 2.03 2.01 1a88A1 PRO 134 HG3 -0.00 0.06 0.01 -0.04 2.03 2.06 1a88A1 PRO 134 HD2 -0.00 0.18 0.04 -0.04 3.68 3.86 1a88A1 PRO 134 HD3 -0.00 0.19 -0.13 -0.04 3.65 3.66 1a88A1 ASP 135 H 0.01 0.11 -0.19 -0.55 8.40 7.78 1a88A1 ASP 135 HA 0.01 0.15 0.71 -0.75 4.63 4.75 1a88A1 ASP 135 HB2 0.00 0.02 -0.00 -0.04 2.71 2.69 1a88A1 ASP 135 HB3 0.01 -0.02 0.07 -0.04 2.70 2.71 1a88A1 GLY 136 H 0.02 0.14 -0.48 -0.55 8.43 7.56 1a88A1 GLY 136 HA2 0.05 0.08 0.29 -0.51 4.01 3.91 1a88A1 GLY 136 HA3 0.04 0.10 -0.00 -0.51 4.01 3.64 1a88A1 LEU 137 H 0.12 0.53 0.29 -0.55 8.37 8.76 1a88A1 LEU 137 HA 0.00 0.17 0.80 -0.75 4.35 4.57 1a88A1 LEU 137 HB2 0.21 -0.02 0.10 -0.04 1.64 1.89 1a88A1 LEU 137 HB3 -0.16 -0.03 0.08 -0.04 1.64 1.49 1a88A1 LEU 137 HG 0.08 0.04 0.03 -0.04 1.64 1.74 1a88A1 LEU 137 HD13 0.11 -0.01 0.02 -0.04 0.93 1.01 1a88A1 LEU 137 HD23 -0.03 0.00 0.03 -0.04 0.89 0.86 1a88A1 PRO 138 HA 0.01 0.10 0.56 -0.51 4.44 4.60 1a88A1 PRO 138 HB2 -0.06 -0.18 0.05 -0.04 2.28 2.05 1a88A1 PRO 138 HB3 -0.03 0.12 0.14 -0.04 2.02 2.21 1a88A1 PRO 138 HG2 -0.10 -0.05 0.11 -0.04 2.03 1.95 1a88A1 PRO 138 HG3 -0.05 0.12 0.11 -0.04 2.03 2.18 1a88A1 PRO 138 HD2 -0.10 0.08 0.26 -0.04 3.68 3.88 1a88A1 PRO 138 HD3 -0.03 0.33 0.26 -0.04 3.65 4.16 1a88A1 LEU 139 H 0.02 0.22 0.22 -0.55 8.37 8.28 1a88A1 LEU 139 HA 0.23 0.13 0.38 -0.75 4.35 4.33 1a88A1 LEU 139 HB2 0.03 0.09 0.20 -0.04 1.64 1.91 1a88A1 LEU 139 HB3 0.01 -0.00 0.06 -0.04 1.64 1.66 1a88A1 LEU 139 HG 0.01 0.05 0.04 -0.04 1.64 1.70 1a88A1 LEU 139 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.87 1a88A1 LEU 139 HD23 0.06 0.02 0.04 -0.04 0.89 0.97 1a88A1 GLU 140 H -0.06 0.11 -0.19 -0.55 8.60 7.92 1a88A1 GLU 140 HA -0.08 0.04 0.37 -0.75 4.29 3.87 1a88A1 GLU 140 HB2 -0.09 0.06 0.00 -0.04 2.09 2.02 1a88A1 GLU 140 HB3 -0.05 0.04 0.08 -0.04 1.99 2.02 1a88A1 GLU 140 HG2 -0.10 -0.08 -0.04 -0.04 2.34 2.08 1a88A1 GLU 140 HG3 -0.07 0.09 -0.01 -0.04 2.34 2.31 1a88A1 VAL 141 H -0.30 0.38 -0.32 -0.55 8.24 7.46 1a88A1 VAL 141 HA -0.42 0.04 0.42 -0.75 4.13 3.42 1a88A1 VAL 141 HB -0.93 0.18 0.10 -0.04 2.12 1.43 1a88A1 VAL 141 HG13 -0.81 0.00 -0.06 -0.04 0.97 0.06 1a88A1 VAL 141 HG23 -0.27 -0.01 0.07 -0.04 0.95 0.70 1a88A1 PHE 142 H -0.48 0.35 -0.21 -0.55 8.34 7.44 1a88A1 PHE 142 HA -0.39 0.05 0.47 -0.75 4.62 3.99 1a88A1 PHE 142 HB2 -0.15 0.10 0.11 -0.04 3.15 3.17 1a88A1 PHE 142 HB3 -0.17 -0.05 0.03 -0.04 3.06 2.82 1a88A1 PHE 142 HD2 0.00 -0.04 -0.01 -0.04 7.28 7.20 1a88A1 PHE 142 HE2 0.15 0.06 -0.09 -0.04 7.38 7.46 1a88A1 PHE 142 HZ 0.07 0.06 -0.04 -0.04 7.32 7.37 1a88A1 ASP 143 H -0.09 0.40 -0.02 -0.55 8.40 8.14 1a88A1 ASP 143 HA -0.03 0.03 0.47 -0.75 4.63 4.34 1a88A1 ASP 143 HB2 -0.06 0.05 0.14 -0.04 2.71 2.80 1a88A1 ASP 143 HB3 -0.03 -0.01 -0.01 -0.04 2.70 2.61 1a88A1 GLU 144 H -0.17 0.57 -0.17 -0.55 8.60 8.28 1a88A1 GLU 144 HA -0.04 0.02 0.53 -0.75 4.29 4.04 1a88A1 GLU 144 HB2 -0.22 0.20 0.14 -0.04 2.09 2.17 1a88A1 GLU 144 HB3 -0.02 -0.05 -0.05 -0.04 1.99 1.83 1a88A1 GLU 144 HG2 -0.04 -0.05 0.04 -0.04 2.34 2.25 1a88A1 GLU 144 HG3 -0.11 0.13 0.09 -0.04 2.34 2.41 1a88A1 PHE 145 H -0.20 0.40 -0.07 -0.55 8.34 7.92 1a88A1 PHE 145 HA -0.08 0.02 0.56 -0.75 4.62 4.37 1a88A1 PHE 145 HB2 0.09 0.12 0.18 -0.04 3.15 3.50 1a88A1 PHE 145 HB3 0.33 -0.02 -0.01 -0.04 3.06 3.32 1a88A1 PHE 145 HD2 0.32 -0.04 0.04 -0.04 7.28 7.55 1a88A1 PHE 145 HE2 0.27 -0.00 -0.00 -0.04 7.38 7.61 1a88A1 PHE 145 HZ 0.10 0.04 0.02 -0.04 7.32 7.44 1a88A1 ARG 146 H 0.07 0.58 -0.03 -0.55 8.46 8.52 1a88A1 ARG 146 HA -0.08 0.03 0.52 -0.75 4.34 4.06 1a88A1 ARG 146 HB2 -0.07 0.12 0.20 -0.04 1.90 2.11 1a88A1 ARG 146 HB3 -0.07 -0.04 -0.07 -0.04 1.80 1.59 1a88A1 ARG 146 HG2 -1.09 0.00 0.10 -0.04 1.67 0.63 1a88A1 ARG 146 HG3 -0.26 0.03 0.09 -0.04 1.67 1.50 1a88A1 ARG 146 HD2 -0.18 -0.02 -0.00 -0.04 3.22 2.98 1a88A1 ARG 146 HD3 -0.37 -0.02 -0.01 -0.04 3.22 2.78 1a88A1 ALA 147 H 0.01 0.54 -0.14 -0.55 8.40 8.26 1a88A1 ALA 147 HA 0.08 0.03 0.50 -0.75 4.34 4.20 1a88A1 ALA 147 HB3 0.01 0.01 0.11 -0.04 1.41 1.51 1a88A1 ALA 148 H -0.13 0.66 -0.04 -0.55 8.40 8.34 1a88A1 ALA 148 HA -0.07 0.00 0.46 -0.75 4.34 3.99 1a88A1 ALA 148 HB3 -0.39 0.00 0.12 -0.04 1.41 1.10 1a88A1 LEU 149 H -0.30 0.67 -0.18 -0.55 8.37 8.02 1a88A1 LEU 149 HA 0.03 -0.04 0.35 -0.75 4.35 3.93 1a88A1 LEU 149 HB2 0.20 0.08 0.10 -0.04 1.64 1.97 1a88A1 LEU 149 HB3 0.24 0.08 0.13 -0.04 1.64 2.05 1a88A1 LEU 149 HG 0.22 -0.07 -0.00 -0.04 1.64 1.75 1a88A1 LEU 149 HD13 0.71 -0.01 -0.14 -0.04 0.93 1.45 1a88A1 LEU 149 HD23 0.28 -0.01 -0.21 -0.04 0.89 0.91 1a88A1 ALA 150 H 0.14 0.58 -0.08 -0.55 8.40 8.49 1a88A1 ALA 150 HA 0.04 -0.02 0.46 -0.75 4.34 4.06 1a88A1 ALA 150 HB3 0.09 0.01 0.11 -0.04 1.41 1.58 1a88A1 ALA 151 H 0.01 0.45 -0.28 -0.55 8.40 8.04 1a88A1 ALA 151 HA 0.01 0.02 0.43 -0.75 4.34 4.06 1a88A1 ALA 151 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 1a88A1 ASN 152 H 0.03 0.58 -0.22 -0.55 8.53 8.38 1a88A1 ASN 152 HA 0.04 0.08 0.64 -0.75 4.76 4.77 1a88A1 ASN 152 HB2 0.05 0.14 -0.18 -0.04 2.88 2.85 1a88A1 ASN 152 HB3 0.08 -0.03 0.14 -0.04 2.79 2.94 1a88A1 ASN 152 HD21 0.07 0.01 0.02 -0.04 7.03 7.08 1a88A1 ASN 152 HD22 0.06 0.05 0.02 -0.04 7.74 7.83 1a88A1 ARG 153 H -0.01 0.26 0.09 -0.55 8.46 8.25 1a88A1 ARG 153 HA -0.04 0.05 0.56 -0.75 4.34 4.16 1a88A1 ARG 153 HB2 -0.09 0.25 0.18 -0.04 1.90 2.20 1a88A1 ARG 153 HB3 -0.14 -0.06 0.12 -0.04 1.80 1.68 1a88A1 ARG 153 HG2 -0.78 -0.01 -0.21 -0.04 1.67 0.63 1a88A1 ARG 153 HG3 -0.81 -0.06 0.03 -0.04 1.67 0.79 1a88A1 ARG 153 HD2 -0.06 0.04 -0.10 -0.04 3.22 3.06 1a88A1 ARG 153 HD3 -0.06 -0.01 -0.01 -0.04 3.22 3.09 1a88A1 ALA 154 H 0.02 0.12 -0.08 -0.55 8.40 7.92 1a88A1 ALA 154 HA 0.18 0.13 0.46 -0.75 4.34 4.36 1a88A1 ALA 154 HB3 0.26 0.02 0.03 -0.04 1.41 1.68 1a88A1 GLN 155 H 0.16 0.17 -0.32 -0.55 8.47 7.93 1a88A1 GLN 155 HA 0.19 0.12 0.65 -0.75 4.36 4.56 1a88A1 GLN 155 HB2 0.11 -0.01 0.07 -0.04 2.15 2.28 1a88A1 GLN 155 HB3 0.15 0.12 0.12 -0.04 2.02 2.36 1a88A1 GLN 155 HG2 0.09 0.02 -0.01 -0.04 2.40 2.47 1a88A1 GLN 155 HG3 0.13 -0.03 -0.11 -0.04 2.39 2.34 1a88A1 GLN 155 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 1a88A1 GLN 155 HE22 0.07 -0.04 0.02 -0.04 7.69 7.70 1a88A1 PHE 156 H 0.28 0.57 0.04 -0.55 8.34 8.68 1a88A1 PHE 156 HA 0.15 -0.02 0.31 -0.75 4.62 4.31 1a88A1 PHE 156 HB2 0.12 0.13 -0.02 -0.04 3.15 3.35 1a88A1 PHE 156 HB3 0.08 0.12 0.14 -0.04 3.06 3.36 1a88A1 PHE 156 HD2 0.28 0.02 -0.01 -0.04 7.28 7.52 1a88A1 PHE 156 HE2 0.48 0.00 -0.01 -0.04 7.38 7.81 1a88A1 PHE 156 HZ 0.19 -0.03 0.04 -0.04 7.32 7.47 1a88A1 TYR 157 H 0.34 0.47 -0.40 -0.55 8.29 8.16 1a88A1 TYR 157 HA -0.01 0.00 0.33 -0.75 4.56 4.13 1a88A1 TYR 157 HB2 0.13 0.10 0.07 -0.04 3.06 3.32 1a88A1 TYR 157 HB3 0.28 -0.05 0.12 -0.04 2.98 3.29 1a88A1 TYR 157 HD2 -0.13 -0.05 -0.24 -0.04 7.15 6.69 1a88A1 TYR 157 HE2 0.08 0.10 -0.13 -0.04 6.85 6.87 1a88A1 ILE 158 H 0.28 0.33 -0.46 -0.55 8.25 7.85 1a88A1 ILE 158 HA 0.12 0.10 0.78 -0.75 4.18 4.43 1a88A1 ILE 158 HB 0.07 0.10 0.18 -0.04 1.89 2.20 1a88A1 ILE 158 HG12 -0.25 -0.04 0.01 -0.04 1.49 1.18 1a88A1 ILE 158 HG13 0.17 0.21 0.07 -0.04 1.21 1.62 1a88A1 ILE 158 HG23 -0.03 -0.03 -0.10 -0.04 0.93 0.73 1a88A1 ILE 158 HD13 -0.15 -0.03 0.01 -0.04 0.88 0.67 1a88A1 ASP 159 H 0.06 0.50 0.03 -0.55 8.40 8.44 1a88A1 ASP 159 HA -0.02 0.00 0.24 -0.75 4.63 4.10 1a88A1 ASP 159 HB2 0.08 0.08 0.18 -0.04 2.71 3.00 1a88A1 ASP 159 HB3 0.07 -0.05 0.02 -0.04 2.70 2.70 1a88A1 VAL 160 H -0.39 0.55 -0.04 -0.55 8.24 7.80 1a88A1 VAL 160 HA -0.25 0.01 0.54 -0.75 4.13 3.68 1a88A1 VAL 160 HB -1.02 0.11 0.08 -0.04 2.12 1.25 1a88A1 VAL 160 HG13 -0.29 -0.03 -0.10 -0.04 0.97 0.52 1a88A1 VAL 160 HG23 -0.67 0.04 0.05 -0.04 0.95 0.33 1a88A1 PRO 161 HA -0.63 -0.10 0.48 -0.51 4.44 3.68 1a88A1 PRO 161 HB2 -0.23 -0.03 0.03 -0.04 2.28 2.01 1a88A1 PRO 161 HB3 -1.74 -0.03 0.07 -0.04 2.02 0.28 1a88A1 PRO 161 HG2 -0.28 0.11 0.05 -0.04 2.03 1.87 1a88A1 PRO 161 HG3 -0.46 0.15 0.10 -0.04 2.03 1.78 1a88A1 PRO 161 HD2 -0.60 0.03 -0.55 -0.04 3.68 2.52 1a88A1 PRO 161 HD3 -2.23 0.08 0.01 -0.04 3.65 1.46 1a88A1 SER 162 H -0.17 0.54 -0.31 -0.55 8.46 7.98 1a88A1 SER 162 HA 0.14 -0.02 0.48 -0.75 4.49 4.34 1a88A1 SER 162 HB2 -0.02 0.11 0.02 -0.04 3.95 4.01 1a88A1 SER 162 HB3 0.03 -0.06 -0.03 -0.04 3.93 3.82 1a88A1 GLY 163 H -0.09 0.27 -0.46 -0.55 8.43 7.61 1a88A1 GLY 163 HA2 0.04 0.13 0.65 -0.51 4.01 4.32 1a88A1 GLY 163 HA3 -0.00 0.09 0.34 -0.51 4.01 3.93 1a88A1 PRO 164 HA -0.01 0.07 0.31 -0.51 4.44 4.29 1a88A1 PRO 164 HB2 -0.01 -0.01 -0.07 -0.04 2.28 2.16 1a88A1 PRO 164 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 1a88A1 PRO 164 HG2 -0.01 0.01 0.15 -0.04 2.03 2.14 1a88A1 PRO 164 HG3 0.06 0.07 0.09 -0.04 2.03 2.21 1a88A1 PRO 164 HD2 -0.06 0.27 0.36 -0.04 3.68 4.20 1a88A1 PRO 164 HD3 0.01 0.12 0.21 -0.04 3.65 3.94 1a88A1 PHE 165 H -0.08 0.63 0.03 -0.55 8.34 8.36 1a88A1 PHE 165 HA -0.15 -0.04 0.26 -0.75 4.62 3.95 1a88A1 PHE 165 HB2 -0.48 0.09 -0.10 -0.04 3.15 2.62 1a88A1 PHE 165 HB3 -0.79 0.03 -0.02 -0.04 3.06 2.24 1a88A1 PHE 165 HD2 -0.69 0.01 -0.14 -0.04 7.28 6.41 1a88A1 PHE 165 HE2 0.13 0.04 -0.02 -0.04 7.38 7.49 1a88A1 PHE 165 HZ 0.21 -0.04 -0.06 -0.04 7.32 7.39 1a88A1 TYR 166 H -0.23 0.28 -0.15 -0.55 8.29 7.64 1a88A1 TYR 166 HA -0.17 -0.01 0.90 -0.75 4.56 4.53 1a88A1 TYR 166 HB2 -1.60 0.13 0.04 -0.04 3.06 1.59 1a88A1 TYR 166 HB3 -1.12 0.04 0.14 -0.04 2.98 1.99 1a88A1 TYR 166 HD2 -0.18 0.11 0.03 -0.04 7.15 7.07 1a88A1 TYR 166 HE2 0.02 0.03 -0.02 -0.04 6.85 6.85 1a88A1 GLY 167 H -0.10 0.29 -0.25 -0.55 8.43 7.83 1a88A1 GLY 167 HA2 0.01 0.05 0.32 -0.51 4.01 3.89 1a88A1 GLY 167 HA3 0.03 0.09 0.46 -0.51 4.01 4.08 1a88A1 PHE 168 H -0.09 0.10 -0.32 -0.55 8.34 7.48 1a88A1 PHE 168 HA 0.04 0.11 0.31 -0.75 4.62 4.33 1a88A1 PHE 168 HB2 0.04 0.23 -0.03 -0.04 3.15 3.34 1a88A1 PHE 168 HB3 0.02 -0.03 0.08 -0.04 3.06 3.08 1a88A1 PHE 168 HD2 0.04 0.10 -0.11 -0.04 7.28 7.27 1a88A1 PHE 168 HE2 -0.06 0.05 0.05 -0.04 7.38 7.38 1a88A1 PHE 168 HZ -0.26 -0.04 0.08 -0.04 7.32 7.05 1a88A1 ASN 169 H 0.10 0.10 -0.41 -0.55 8.53 7.77 1a88A1 ASN 169 HA 0.08 0.17 0.78 -0.75 4.76 5.03 1a88A1 ASN 169 HB2 0.05 -0.03 0.11 -0.04 2.88 2.97 1a88A1 ASN 169 HB3 0.05 0.01 0.08 -0.04 2.79 2.89 1a88A1 ASN 169 HD21 0.03 -0.02 -0.16 -0.04 7.03 6.83 1a88A1 ASN 169 HD22 0.03 -0.00 -0.09 -0.04 7.74 7.64 1a88A1 ARG 170 H 0.10 0.47 -0.27 -0.55 8.46 8.20 1a88A1 ARG 170 HA 0.05 0.06 0.73 -0.75 4.34 4.42 1a88A1 ARG 170 HB2 0.09 0.14 0.10 -0.04 1.90 2.18 1a88A1 ARG 170 HB3 0.05 0.05 -0.05 -0.04 1.80 1.81 1a88A1 ARG 170 HG2 0.05 -0.06 0.05 -0.04 1.67 1.67 1a88A1 ARG 170 HG3 0.05 0.01 0.04 -0.04 1.67 1.73 1a88A1 ARG 170 HD2 0.03 -0.00 0.03 -0.04 3.22 3.24 1a88A1 ARG 170 HD3 0.04 0.00 -0.12 -0.04 3.22 3.10 1a88A1 GLU 171 H 0.03 0.09 0.13 -0.55 8.60 8.31 1a88A1 GLU 171 HA 0.03 0.03 0.33 -0.75 4.29 3.93 1a88A1 GLU 171 HB2 0.02 0.01 0.15 -0.04 2.09 2.23 1a88A1 GLU 171 HB3 0.02 -0.00 0.11 -0.04 1.99 2.08 1a88A1 GLU 171 HG2 0.02 0.01 -0.00 -0.04 2.34 2.33 1a88A1 GLU 171 HG3 0.02 0.00 0.06 -0.04 2.34 2.38 1a88A1 GLY 172 H 0.02 0.12 0.19 -0.55 8.43 8.22 1a88A1 GLY 172 HA2 0.02 -0.02 0.33 -0.51 4.01 3.82 1a88A1 GLY 172 HA3 0.03 0.07 0.38 -0.51 4.01 3.97 1a88A1 ALA 173 H 0.06 0.41 -0.26 -0.55 8.40 8.07 1a88A1 ALA 173 HA 0.09 0.03 0.40 -0.75 4.34 4.10 1a88A1 ALA 173 HB3 0.18 0.01 -0.03 -0.04 1.41 1.53 1a88A1 THR 174 H 0.07 0.13 0.16 -0.55 8.28 8.09 1a88A1 THR 174 HA -0.05 0.09 0.64 -0.75 4.39 4.31 1a88A1 THR 174 HB -0.02 -0.02 0.17 -0.04 4.32 4.40 1a88A1 THR 174 HG23 -0.08 -0.01 -0.11 -0.04 1.22 0.98 1a88A1 VAL 175 H -0.19 0.17 0.17 -0.55 8.24 7.84 1a88A1 VAL 175 HA -1.38 0.13 0.76 -0.75 4.13 2.89 1a88A1 VAL 175 HB -0.28 -0.04 0.13 -0.04 2.12 1.89 1a88A1 VAL 175 HG13 -0.62 -0.02 -0.10 -0.04 0.97 0.19 1a88A1 VAL 175 HG23 -0.18 0.06 -0.06 -0.04 0.95 0.73 1a88A1 SER 176 H -1.04 0.24 0.13 -0.55 8.46 7.24 1a88A1 SER 176 HA -0.19 0.22 0.94 -0.75 4.49 4.70 1a88A1 SER 176 HB2 -0.12 0.16 0.01 -0.04 3.95 3.96 1a88A1 SER 176 HB3 -0.08 0.04 0.17 -0.04 3.93 4.01 1a88A1 GLN 177 H -0.13 0.27 0.07 -0.55 8.47 8.14 1a88A1 GLN 177 HA -0.07 0.11 0.42 -0.75 4.36 4.07 1a88A1 GLN 177 HB2 -0.08 0.07 0.11 -0.04 2.15 2.21 1a88A1 GLN 177 HB3 -0.06 -0.00 0.05 -0.04 2.02 1.96 1a88A1 GLN 177 HG2 -0.06 0.05 -0.00 -0.04 2.40 2.35 1a88A1 GLN 177 HG3 -0.05 -0.03 -0.09 -0.04 2.39 2.18 1a88A1 GLN 177 HE21 -0.06 0.06 0.00 -0.04 6.97 6.93 1a88A1 GLN 177 HE22 -0.06 -0.03 0.02 -0.04 7.69 7.57 1a88A1 GLY 178 H -0.06 0.10 -0.19 -0.55 8.43 7.74 1a88A1 GLY 178 HA2 -0.00 0.09 0.39 -0.51 4.01 3.98 1a88A1 GLY 178 HA3 -0.02 0.10 0.24 -0.51 4.01 3.82 1a88A1 LEU 179 H -0.02 0.18 -0.27 -0.55 8.37 7.71 1a88A1 LEU 179 HA 0.03 0.05 0.42 -0.75 4.35 4.10 1a88A1 LEU 179 HB2 -0.04 0.11 0.12 -0.04 1.64 1.79 1a88A1 LEU 179 HB3 -0.59 -0.01 -0.01 -0.04 1.64 1.00 1a88A1 LEU 179 HG -0.07 -0.07 0.03 -0.04 1.64 1.48 1a88A1 LEU 179 HD13 -0.22 0.04 -0.07 -0.04 0.93 0.65 1a88A1 LEU 179 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.77 1a88A1 ILE 180 H 0.10 0.33 -0.14 -0.55 8.25 7.99 1a88A1 ILE 180 HA 0.16 0.03 0.50 -0.75 4.18 4.12 1a88A1 ILE 180 HB 0.04 0.08 0.16 -0.04 1.89 2.14 1a88A1 ILE 180 HG12 0.25 0.10 -0.20 -0.04 1.49 1.60 1a88A1 ILE 180 HG13 0.26 0.03 0.05 -0.04 1.21 1.51 1a88A1 ILE 180 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 1a88A1 ILE 180 HD13 0.05 -0.01 -0.04 -0.04 0.88 0.84 1a88A1 ASP 181 H 0.08 0.59 -0.05 -0.55 8.40 8.47 1a88A1 ASP 181 HA 0.14 0.06 0.32 -0.75 4.63 4.40 1a88A1 ASP 181 HB2 0.07 0.03 0.10 -0.04 2.71 2.86 1a88A1 ASP 181 HB3 0.08 -0.02 0.02 -0.04 2.70 2.74 1a88A1 HIS 182 H 0.22 0.62 -0.13 -0.55 8.41 8.58 1a88A1 HIS 182 HA 0.10 0.02 0.48 -0.75 4.63 4.48 1a88A1 HIS 182 HB2 0.04 0.09 0.12 -0.04 3.26 3.47 1a88A1 HIS 182 HB3 0.06 0.04 0.06 -0.04 3.20 3.31 1a88A1 HIS 182 HD2 0.01 -0.01 0.07 -0.04 6.97 6.99 1a88A1 HIS 182 HE1 -0.02 0.16 -0.08 -0.04 7.75 7.76 1a88A1 TRP 183 H 0.34 0.52 -0.21 -0.55 7.97 8.07 1a88A1 TRP 183 HA -0.28 -0.06 0.46 -0.75 4.62 3.99 1a88A1 TRP 183 HB2 -0.01 0.07 0.17 -0.04 3.23 3.42 1a88A1 TRP 183 HB3 -0.04 0.18 0.21 -0.04 3.23 3.54 1a88A1 TRP 183 HD1 -0.58 -0.03 -0.02 -0.04 7.22 6.55 1a88A1 TRP 183 HE1 -3.46 -0.04 -0.05 -0.04 10.20 6.61 1a88A1 TRP 183 HE3 -0.29 0.15 -0.39 -0.04 7.59 7.03 1a88A1 TRP 183 HZ2 -0.61 0.00 -0.01 -0.04 7.44 6.79 1a88A1 TRP 183 HZ3 -0.97 -0.02 0.01 -0.04 7.13 6.11 1a88A1 TRP 183 HH2 -0.96 -0.01 -0.04 -0.04 7.19 6.15 1a88A1 TRP 184 H 0.51 0.54 -0.09 -0.55 7.97 8.39 1a88A1 TRP 184 HA 0.30 0.04 0.44 -0.75 4.62 4.65 1a88A1 TRP 184 HB2 0.14 0.10 0.11 -0.04 3.23 3.54 1a88A1 TRP 184 HB3 0.11 0.09 0.14 -0.04 3.23 3.53 1a88A1 TRP 184 HD1 0.17 -0.05 -0.53 -0.04 7.22 6.77 1a88A1 TRP 184 HE1 0.09 0.21 0.11 -0.04 10.20 10.57 1a88A1 TRP 184 HE3 0.06 0.08 -0.17 -0.04 7.59 7.53 1a88A1 TRP 184 HZ2 0.04 -0.05 -0.01 -0.04 7.44 7.38 1a88A1 TRP 184 HZ3 0.03 -0.01 -0.05 -0.04 7.13 7.06 1a88A1 TRP 184 HH2 0.03 -0.01 -0.03 -0.04 7.19 7.14 1a88A1 LEU 185 H 0.35 0.47 -0.20 -0.55 8.37 8.44 1a88A1 LEU 185 HA -0.14 0.03 0.39 -0.75 4.35 3.87 1a88A1 LEU 185 HB2 0.34 0.02 0.10 -0.04 1.64 2.06 1a88A1 LEU 185 HB3 0.22 0.05 0.18 -0.04 1.64 2.04 1a88A1 LEU 185 HG 0.03 -0.02 -0.29 -0.04 1.64 1.32 1a88A1 LEU 185 HD13 0.08 -0.00 0.00 -0.04 0.93 0.97 1a88A1 LEU 185 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.95 1a88A1 GLN 186 H -0.17 0.54 -0.11 -0.55 8.47 8.19 1a88A1 GLN 186 HA -0.22 -0.03 0.32 -0.75 4.36 3.67 1a88A1 GLN 186 HB2 -0.55 0.13 0.11 -0.04 2.15 1.80 1a88A1 GLN 186 HB3 -0.44 -0.15 -0.09 -0.04 2.02 1.30 1a88A1 GLN 186 HG2 -0.31 -0.10 -0.03 -0.04 2.40 1.92 1a88A1 GLN 186 HG3 -0.55 0.27 0.07 -0.04 2.39 2.14 1a88A1 GLN 186 HE21 -0.54 -0.07 -0.11 -0.04 6.97 6.20 1a88A1 GLN 186 HE22 -0.95 0.19 -0.28 -0.04 7.69 6.60 1a88A1 GLY 187 H -0.47 0.58 -0.18 -0.55 8.43 7.81 1a88A1 GLY 187 HA2 -0.54 0.27 0.60 -0.51 4.01 3.83 1a88A1 GLY 187 HA3 -0.66 -0.01 0.33 -0.51 4.01 3.17 1a88A1 MET 188 H -0.42 0.54 -0.10 -0.55 8.47 7.94 1a88A1 MET 188 HA -0.22 -0.01 0.29 -0.75 4.52 3.82 1a88A1 MET 188 HB2 -0.83 0.06 0.14 -0.04 2.15 1.49 1a88A1 MET 188 HB3 -0.48 -0.07 0.06 -0.04 2.03 1.50 1a88A1 MET 188 HG2 -1.94 0.18 0.06 -0.04 2.63 0.89 1a88A1 MET 188 HG3 -1.35 -0.09 0.01 -0.04 2.56 1.09 1a88A1 MET 188 HE3 -0.15 -0.03 -0.00 -0.04 2.10 1.88 1a88A1 MET 189 H -0.22 0.37 -0.29 -0.55 8.47 7.79 1a88A1 MET 189 HA -0.13 -0.00 0.57 -0.75 4.52 4.20 1a88A1 MET 189 HB2 -0.14 -0.01 0.07 -0.04 2.15 2.03 1a88A1 MET 189 HB3 -0.11 0.03 -0.01 -0.04 2.03 1.89 1a88A1 MET 189 HG2 -0.14 0.31 0.08 -0.04 2.63 2.83 1a88A1 MET 189 HG3 -0.11 -0.16 -0.05 -0.04 2.56 2.20 1a88A1 MET 189 HE3 -0.09 -0.00 -0.07 -0.04 2.10 1.90 1a88A1 GLY 190 H -0.10 0.32 -0.17 -0.55 8.43 7.93 1a88A1 GLY 190 HA2 -0.15 0.07 0.53 -0.51 4.01 3.95 1a88A1 GLY 190 HA3 -0.22 -0.00 0.43 -0.51 4.01 3.72 1a88A1 ALA 191 H -0.40 0.60 0.24 -0.55 8.40 8.29 1a88A1 ALA 191 HA -0.21 0.13 0.43 -0.75 4.34 3.94 1a88A1 ALA 191 HB3 -0.15 -0.03 0.12 -0.04 1.41 1.31 1a88A1 ALA 192 H -0.15 0.19 0.20 -0.55 8.40 8.09 1a88A1 ALA 192 HA -0.08 0.12 0.26 -0.75 4.34 3.89 1a88A1 ALA 192 HB3 -0.06 0.03 0.14 -0.04 1.41 1.48 1a88A1 ASN 193 H -0.09 0.10 -0.10 -0.55 8.53 7.90 1a88A1 ASN 193 HA 0.00 0.07 0.35 -0.75 4.76 4.43 1a88A1 ASN 193 HB2 -0.02 0.03 0.08 -0.04 2.88 2.92 1a88A1 ASN 193 HB3 -0.04 0.01 0.10 -0.04 2.79 2.82 1a88A1 ASN 193 HD21 0.14 0.29 -0.00 -0.04 7.03 7.41 1a88A1 ASN 193 HD22 0.06 0.00 0.03 -0.04 7.74 7.79 1a88A1 ALA 194 H -0.22 0.11 -0.16 -0.55 8.40 7.58 1a88A1 ALA 194 HA -0.74 -0.02 0.36 -0.75 4.34 3.18 1a88A1 ALA 194 HB3 -0.09 0.08 0.10 -0.04 1.41 1.45 1a88A1 HIS 195 H -0.09 0.65 -0.14 -0.55 8.41 8.28 1a88A1 HIS 195 HA 0.43 -0.04 0.34 -0.75 4.63 4.60 1a88A1 HIS 195 HB2 0.18 0.08 -0.00 -0.04 3.26 3.49 1a88A1 HIS 195 HB3 0.36 -0.08 -0.06 -0.04 3.20 3.37 1a88A1 HIS 195 HD2 -0.49 -0.13 -0.15 -0.04 6.97 6.16 1a88A1 HIS 195 HE1 -0.26 0.37 0.20 -0.04 7.75 8.01 1a88A1 TYR 196 H 0.34 0.58 -0.17 -0.55 8.29 8.49 1a88A1 TYR 196 HA 0.26 0.01 0.61 -0.75 4.56 4.69 1a88A1 TYR 196 HB2 0.11 0.10 0.14 -0.04 3.06 3.37 1a88A1 TYR 196 HB3 0.07 0.05 0.23 -0.04 2.98 3.29 1a88A1 TYR 196 HD2 0.07 0.02 -0.05 -0.04 7.15 7.15 1a88A1 TYR 196 HE2 0.03 0.05 -0.02 -0.04 6.85 6.87 1a88A1 GLU 197 H 0.24 0.68 0.04 -0.55 8.60 9.02 1a88A1 GLU 197 HA 0.12 -0.02 0.34 -0.75 4.29 3.97 1a88A1 GLU 197 HB2 0.16 0.07 0.16 -0.04 2.09 2.44 1a88A1 GLU 197 HB3 0.19 -0.04 0.13 -0.04 1.99 2.22 1a88A1 GLU 197 HG2 0.27 -0.08 0.05 -0.04 2.34 2.55 1a88A1 GLU 197 HG3 0.13 0.34 0.14 -0.04 2.34 2.91 1a88A1 CYS 198 H 0.28 0.66 -0.20 -0.55 8.50 8.69 1a88A1 CYS 198 HA 0.26 -0.05 0.32 -0.75 4.58 4.36 1a88A1 CYS 198 HB2 0.56 0.19 0.05 -0.04 2.97 3.72 1a88A1 CYS 198 HB3 0.59 0.11 -0.03 -0.04 2.97 3.60 1a88A1 ILE 199 H -0.07 0.52 -0.38 -0.55 8.25 7.77 1a88A1 ILE 199 HA -1.32 0.01 0.56 -0.75 4.18 2.67 1a88A1 ILE 199 HB -0.28 0.11 0.16 -0.04 1.89 1.83 1a88A1 ILE 199 HG12 -0.61 -0.09 0.04 -0.04 1.49 0.79 1a88A1 ILE 199 HG13 -0.06 0.23 0.13 -0.04 1.21 1.47 1a88A1 ILE 199 HG23 -0.24 -0.02 -0.01 -0.04 0.93 0.62 1a88A1 ILE 199 HD13 0.21 -0.02 -0.02 -0.04 0.88 1.01 1a88A1 ALA 200 H -0.22 0.35 -0.08 -0.55 8.40 7.90 1a88A1 ALA 200 HA -0.34 0.03 0.45 -0.75 4.34 3.73 1a88A1 ALA 200 HB3 -0.12 0.03 0.10 -0.04 1.41 1.38 1a88A1 ALA 201 H -0.09 0.34 -0.17 -0.55 8.40 7.93 1a88A1 ALA 201 HA -0.06 -0.02 0.38 -0.75 4.34 3.89 1a88A1 ALA 201 HB3 0.11 0.03 0.05 -0.04 1.41 1.56 1a88A1 PHE 202 H -0.18 0.68 -0.06 -0.55 8.34 8.23 1a88A1 PHE 202 HA 0.14 0.07 0.70 -0.75 4.62 4.77 1a88A1 PHE 202 HB2 0.02 -0.10 0.13 -0.04 3.15 3.16 1a88A1 PHE 202 HB3 0.04 -0.04 0.11 -0.04 3.06 3.13 1a88A1 PHE 202 HD2 -0.20 -0.00 -0.25 -0.04 7.28 6.78 1a88A1 PHE 202 HE2 -1.02 0.01 -0.05 -0.04 7.38 6.29 1a88A1 PHE 202 HZ -0.54 -0.01 0.00 -0.04 7.32 6.74 1a88A1 SER 203 H -0.59 0.40 -0.15 -0.55 8.46 7.58 1a88A1 SER 203 HA -0.12 0.17 0.89 -0.75 4.49 4.67 1a88A1 SER 203 HB2 -1.64 -0.06 0.06 -0.04 3.95 2.26 1a88A1 SER 203 HB3 -1.24 -0.01 0.06 -0.04 3.93 2.70 1a88A1 GLU 204 H -0.24 0.53 0.06 -0.55 8.60 8.41 1a88A1 GLU 204 HA -0.14 0.14 0.98 -0.75 4.29 4.52 1a88A1 GLU 204 HB2 -0.15 0.14 0.07 -0.04 2.09 2.10 1a88A1 GLU 204 HB3 -0.11 -0.05 0.09 -0.04 1.99 1.87 1a88A1 GLU 204 HG2 -0.13 0.01 -0.02 -0.04 2.34 2.16 1a88A1 GLU 204 HG3 -0.28 -0.07 -0.13 -0.04 2.34 1.82 1a88A1 THR 205 H -0.12 0.21 -0.08 -0.55 8.28 7.73 1a88A1 THR 205 HA -0.23 0.01 0.67 -0.75 4.39 4.08 1a88A1 THR 205 HB -0.47 0.06 0.07 -0.04 4.32 3.94 1a88A1 THR 205 HG23 -0.60 -0.02 -0.11 -0.04 1.22 0.46 1a88A1 ASP 206 H -0.25 0.11 0.18 -0.55 8.40 7.89 1a88A1 ASP 206 HA -0.11 0.28 0.87 -0.75 4.63 4.91 1a88A1 ASP 206 HB2 -0.09 0.07 0.08 -0.04 2.71 2.72 1a88A1 ASP 206 HB3 -0.11 -0.05 0.19 -0.04 2.70 2.69 1a88A1 PHE 207 H 0.13 1.03 0.29 -0.55 8.34 9.24 1a88A1 PHE 207 HA -0.01 0.12 0.76 -0.75 4.62 4.73 1a88A1 PHE 207 HB2 0.00 0.05 0.07 -0.04 3.15 3.23 1a88A1 PHE 207 HB3 -0.00 -0.05 0.09 -0.04 3.06 3.05 1a88A1 PHE 207 HD2 0.01 0.10 -0.08 -0.04 7.28 7.27 1a88A1 PHE 207 HE2 0.04 0.06 -0.10 -0.04 7.38 7.34 1a88A1 PHE 207 HZ 0.07 -0.02 -0.05 -0.04 7.32 7.27 1a88A1 THR 208 H 0.03 0.12 -0.23 -0.55 8.28 7.65 1a88A1 THR 208 HA 0.05 0.12 0.42 -0.75 4.39 4.22 1a88A1 THR 208 HB -0.00 -0.05 0.04 -0.04 4.32 4.26 1a88A1 THR 208 HG23 0.01 0.03 -0.11 -0.04 1.22 1.11 1a88A1 ASP 209 H 0.00 0.08 -0.25 -0.55 8.40 7.69 1a88A1 ASP 209 HA 0.00 0.12 0.33 -0.75 4.63 4.33 1a88A1 ASP 209 HB2 -0.01 -0.03 0.02 -0.04 2.71 2.64 1a88A1 ASP 209 HB3 -0.01 0.07 -0.05 -0.04 2.70 2.67 1a88A1 ASP 210 H 0.05 0.04 -0.30 -0.55 8.40 7.65 1a88A1 ASP 210 HA 0.02 0.10 0.40 -0.75 4.63 4.40 1a88A1 ASP 210 HB2 0.15 0.05 -0.01 -0.04 2.71 2.87 1a88A1 ASP 210 HB3 0.07 0.14 -0.26 -0.04 2.70 2.60 1a88A1 LEU 211 H 0.06 0.49 -0.14 -0.55 8.37 8.25 1a88A1 LEU 211 HA 0.01 0.01 0.40 -0.75 4.35 4.02 1a88A1 LEU 211 HB2 0.03 0.13 0.07 -0.04 1.64 1.83 1a88A1 LEU 211 HB3 0.01 0.06 -0.15 -0.04 1.64 1.52 1a88A1 LEU 211 HG 0.07 0.03 -0.03 -0.04 1.64 1.67 1a88A1 LEU 211 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1a88A1 LEU 211 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1a88A1 LYS 212 H 0.01 0.26 -0.30 -0.55 8.42 7.84 1a88A1 LYS 212 HA 0.00 0.24 0.62 -0.75 4.32 4.43 1a88A1 LYS 212 HB2 0.00 0.00 0.09 -0.04 1.87 1.92 1a88A1 LYS 212 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.72 1a88A1 LYS 212 HG2 0.00 0.06 0.06 -0.04 1.46 1.55 1a88A1 LYS 212 HG3 0.01 0.02 -0.00 -0.04 1.46 1.44 1a88A1 LYS 212 HD2 0.00 -0.07 -0.07 -0.04 1.69 1.52 1a88A1 LYS 212 HD3 0.00 -0.08 -0.11 -0.04 1.68 1.45 1a88A1 LYS 212 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1a88A1 LYS 212 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 1a88A1 ARG 213 H -0.00 0.29 -0.38 -0.55 8.46 7.81 1a88A1 ARG 213 HA -0.01 0.07 0.73 -0.75 4.34 4.38 1a88A1 ARG 213 HB2 -0.02 0.09 0.15 -0.04 1.90 2.08 1a88A1 ARG 213 HB3 -0.03 0.00 0.14 -0.04 1.80 1.88 1a88A1 ARG 213 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.56 1a88A1 ARG 213 HG3 -0.01 0.25 0.07 -0.04 1.67 1.93 1a88A1 ARG 213 HD2 -0.01 -0.12 -0.05 -0.04 3.22 2.99 1a88A1 ARG 213 HD3 -0.01 -0.08 -0.06 -0.04 3.22 3.03 1a88A1 ILE 214 H -0.01 0.26 -0.28 -0.55 8.25 7.67 1a88A1 ILE 214 HA -0.03 0.05 0.59 -0.75 4.18 4.03 1a88A1 ILE 214 HB -0.01 0.08 0.08 -0.04 1.89 1.99 1a88A1 ILE 214 HG12 -0.05 -0.04 -0.21 -0.04 1.49 1.15 1a88A1 ILE 214 HG13 -0.02 0.23 -0.04 -0.04 1.21 1.34 1a88A1 ILE 214 HG23 -0.02 -0.01 -0.29 -0.04 0.93 0.57 1a88A1 ILE 214 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.73 1a88A1 ASP 215 H -0.03 0.08 0.18 -0.55 8.40 8.08 1a88A1 ASP 215 HA -0.00 0.22 0.94 -0.75 4.63 5.04 1a88A1 ASP 215 HB2 -0.01 -0.04 0.05 -0.04 2.71 2.67 1a88A1 ASP 215 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.64 1a88A1 VAL 216 H -0.01 -0.04 0.00 -0.55 8.24 7.64 1a88A1 VAL 216 HA 0.00 0.10 0.48 -0.75 4.13 3.96 1a88A1 VAL 216 HB 0.02 0.33 -0.08 -0.04 2.12 2.35 1a88A1 VAL 216 HG13 -0.02 -0.03 -0.05 -0.04 0.97 0.83 1a88A1 VAL 216 HG23 0.01 -0.04 -0.32 -0.04 0.95 0.55 1a88A1 PRO 217 HA 0.09 0.28 0.57 -0.51 4.44 4.87 1a88A1 PRO 217 HB2 0.12 -0.04 0.01 -0.04 2.28 2.33 1a88A1 PRO 217 HB3 0.10 0.02 0.10 -0.04 2.02 2.19 1a88A1 PRO 217 HG2 -0.06 0.05 0.13 -0.04 2.03 2.11 1a88A1 PRO 217 HG3 0.00 0.01 0.12 -0.04 2.03 2.13 1a88A1 PRO 217 HD2 0.01 0.34 0.37 -0.04 3.68 4.36 1a88A1 PRO 217 HD3 0.00 0.08 0.30 -0.04 3.65 3.99 1a88A1 VAL 218 H 0.14 0.61 0.35 -0.55 8.24 8.79 1a88A1 VAL 218 HA 0.11 0.27 0.99 -0.75 4.13 4.75 1a88A1 VAL 218 HB 0.01 -0.01 0.01 -0.04 2.12 2.09 1a88A1 VAL 218 HG13 -0.04 -0.04 -0.30 -0.04 0.97 0.55 1a88A1 VAL 218 HG23 0.02 0.06 -0.26 -0.04 0.95 0.73 1a88A1 LEU 219 H -0.41 0.55 0.35 -0.55 8.37 8.31 1a88A1 LEU 219 HA -0.31 0.18 1.05 -0.75 4.35 4.52 1a88A1 LEU 219 HB2 -1.75 0.05 0.07 -0.04 1.64 -0.03 1a88A1 LEU 219 HB3 -1.10 -0.02 0.19 -0.04 1.64 0.67 1a88A1 LEU 219 HG -0.21 -0.09 -0.42 -0.04 1.64 0.88 1a88A1 LEU 219 HD13 -0.11 0.04 -0.10 -0.04 0.93 0.71 1a88A1 LEU 219 HD23 -0.17 -0.01 -0.12 -0.04 0.89 0.55 1a88A1 VAL 220 H -0.08 0.92 0.33 -0.55 8.24 8.86 1a88A1 VAL 220 HA -0.03 0.15 1.03 -0.75 4.13 4.53 1a88A1 VAL 220 HB -0.01 -0.02 0.18 -0.04 2.12 2.22 1a88A1 VAL 220 HG13 0.02 0.00 -0.04 -0.04 0.97 0.91 1a88A1 VAL 220 HG23 -0.03 0.01 -0.21 -0.04 0.95 0.67 1a88A1 ALA 221 H 0.05 0.68 0.40 -0.55 8.40 8.99 1a88A1 ALA 221 HA 0.19 0.39 1.02 -0.75 4.34 5.18 1a88A1 ALA 221 HB3 0.19 -0.03 -0.01 -0.04 1.41 1.51 1a88A1 HIS 222 H 0.39 0.47 0.28 -0.55 8.41 9.01 1a88A1 HIS 222 HA 0.15 -0.06 0.80 -0.75 4.63 4.77 1a88A1 HIS 222 HB2 0.11 0.04 -0.55 -0.04 3.26 2.83 1a88A1 HIS 222 HB3 0.38 0.00 -0.04 -0.04 3.20 3.50 1a88A1 HIS 222 HD2 0.26 0.26 0.11 -0.04 6.97 7.55 1a88A1 HIS 222 HE1 0.02 0.25 -0.18 -0.04 7.75 7.79 1a88A1 GLY 223 H 0.15 0.15 0.18 -0.55 8.43 8.36 1a88A1 GLY 223 HA2 0.17 0.14 0.91 -0.51 4.01 4.71 1a88A1 GLY 223 HA3 0.10 0.17 0.26 -0.51 4.01 4.03 1a88A1 THR 224 H -0.04 0.46 0.31 -0.55 8.28 8.45 1a88A1 THR 224 HA -0.30 0.11 0.51 -0.75 4.39 3.96 1a88A1 THR 224 HB -0.31 0.05 0.16 -0.04 4.32 4.18 1a88A1 THR 224 HG23 -0.50 0.04 -0.10 -0.04 1.22 0.61 1a88A1 ASP 225 H 0.01 0.31 -0.28 -0.55 8.40 7.90 1a88A1 ASP 225 HA 0.02 0.25 0.85 -0.75 4.63 4.99 1a88A1 ASP 225 HB2 -0.00 -0.09 -0.08 -0.04 2.71 2.50 1a88A1 ASP 225 HB3 0.01 0.12 -0.25 -0.04 2.70 2.53 1a88A1 ASP 226 H 0.12 0.26 -0.44 -0.55 8.40 7.79 1a88A1 ASP 226 HA 0.07 -0.13 0.50 -0.75 4.63 4.32 1a88A1 ASP 226 HB2 0.27 0.14 0.12 -0.04 2.71 3.20 1a88A1 ASP 226 HB3 0.27 0.10 0.14 -0.04 2.70 3.16 1a88A1 GLN 227 H -0.01 0.11 0.23 -0.55 8.47 8.26 1a88A1 GLN 227 HA 0.02 0.22 0.60 -0.75 4.36 4.46 1a88A1 GLN 227 HB2 -0.02 0.02 0.12 -0.04 2.15 2.23 1a88A1 GLN 227 HB3 0.02 0.00 0.15 -0.04 2.02 2.15 1a88A1 GLN 227 HG2 0.02 0.02 -0.07 -0.04 2.40 2.33 1a88A1 GLN 227 HG3 0.01 0.17 0.01 -0.04 2.39 2.54 1a88A1 GLN 227 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.84 1a88A1 GLN 227 HE22 0.02 0.08 0.05 -0.04 7.69 7.80 1a88A1 VAL 228 H -0.15 -0.09 -0.23 -0.55 8.24 7.23 1a88A1 VAL 228 HA -0.03 0.24 0.85 -0.75 4.13 4.43 1a88A1 VAL 228 HB -1.37 -0.07 0.09 -0.04 2.12 0.73 1a88A1 VAL 228 HG13 -0.33 0.02 -0.12 -0.04 0.97 0.50 1a88A1 VAL 228 HG23 -0.25 -0.01 -0.15 -0.04 0.95 0.50 1a88A1 VAL 229 H -0.19 -0.02 -0.08 -0.55 8.24 7.41 1a88A1 VAL 229 HA 0.07 0.26 0.79 -0.75 4.13 4.49 1a88A1 VAL 229 HB 0.13 -0.09 0.05 -0.04 2.12 2.16 1a88A1 VAL 229 HG13 0.17 0.06 -0.30 -0.04 0.97 0.86 1a88A1 VAL 229 HG23 -0.09 -0.03 -0.16 -0.04 0.95 0.63 1a88A1 PRO 230 HA 0.10 0.13 0.42 -0.51 4.44 4.58 1a88A1 PRO 230 HB2 0.04 -0.04 0.02 -0.04 2.28 2.26 1a88A1 PRO 230 HB3 0.05 0.03 0.05 -0.04 2.02 2.11 1a88A1 PRO 230 HG2 0.06 0.07 -0.00 -0.04 2.03 2.11 1a88A1 PRO 230 HG3 0.05 0.07 -0.11 -0.04 2.03 2.00 1a88A1 PRO 230 HD2 0.10 0.13 0.09 -0.04 3.68 3.95 1a88A1 PRO 230 HD3 0.09 0.35 -0.11 -0.04 3.65 3.94 1a88A1 TYR 231 H 0.17 0.19 0.21 -0.55 8.29 8.32 1a88A1 TYR 231 HA -0.53 0.07 0.36 -0.75 4.56 3.70 1a88A1 TYR 231 HB2 0.02 0.17 0.18 -0.04 3.06 3.38 1a88A1 TYR 231 HB3 -0.03 0.01 0.18 -0.04 2.98 3.10 1a88A1 TYR 231 HD2 -0.04 0.00 -0.23 -0.04 7.15 6.84 1a88A1 TYR 231 HE2 -0.01 0.04 -0.10 -0.04 6.85 6.74 1a88A1 ALA 232 H 0.09 0.11 -0.09 -0.55 8.40 7.96 1a88A1 ALA 232 HA -0.18 0.08 0.43 -0.75 4.34 3.92 1a88A1 ALA 232 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 1a88A1 ASP 233 H -0.06 0.14 -0.34 -0.55 8.40 7.58 1a88A1 ASP 233 HA -0.05 0.08 0.51 -0.75 4.63 4.42 1a88A1 ASP 233 HB2 -0.00 -0.05 -0.06 -0.04 2.71 2.56 1a88A1 ASP 233 HB3 0.00 0.09 -0.11 -0.04 2.70 2.64 1a88A1 ALA 234 H -0.27 0.22 -0.55 -0.55 8.40 7.26 1a88A1 ALA 234 HA -0.06 0.33 1.06 -0.75 4.34 4.91 1a88A1 ALA 234 HB3 -0.08 0.02 -0.07 -0.04 1.41 1.24 1a88A1 ALA 235 H -0.58 0.24 0.13 -0.55 8.40 7.65 1a88A1 ALA 235 HA -0.10 0.03 0.09 -0.75 4.34 3.61 1a88A1 ALA 235 HB3 -0.33 0.01 -0.01 -0.04 1.41 1.03 1a88A1 PRO 236 HA -0.08 0.05 0.50 -0.51 4.44 4.41 1a88A1 PRO 236 HB2 -0.07 0.05 0.03 -0.04 2.28 2.25 1a88A1 PRO 236 HB3 -0.07 -0.02 0.06 -0.04 2.02 1.95 1a88A1 PRO 236 HG2 -0.19 0.20 0.04 -0.04 2.03 2.04 1a88A1 PRO 236 HG3 -0.23 -0.03 0.05 -0.04 2.03 1.77 1a88A1 PRO 236 HD2 -0.57 0.17 -0.03 -0.04 3.68 3.21 1a88A1 PRO 236 HD3 -0.96 0.03 0.07 -0.04 3.65 2.76 1a88A1 LYS 237 H -0.13 0.25 -0.40 -0.55 8.42 7.59 1a88A1 LYS 237 HA -0.04 0.02 0.32 -0.75 4.32 3.87 1a88A1 LYS 237 HB2 -0.05 0.24 -0.03 -0.04 1.87 1.99 1a88A1 LYS 237 HB3 -0.03 -0.07 -0.02 -0.04 1.79 1.64 1a88A1 LYS 237 HG2 -0.04 -0.06 -0.04 -0.04 1.46 1.29 1a88A1 LYS 237 HG3 -0.08 0.02 -0.06 -0.04 1.46 1.30 1a88A1 LYS 237 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.59 1a88A1 LYS 237 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 1a88A1 LYS 237 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1a88A1 LYS 237 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1a88A1 SER 238 H -0.06 0.61 -0.09 -0.55 8.46 8.37 1a88A1 SER 238 HA -0.01 -0.02 0.41 -0.75 4.49 4.11 1a88A1 SER 238 HB2 -0.04 0.08 -0.03 -0.04 3.95 3.92 1a88A1 SER 238 HB3 -0.02 -0.06 -0.20 -0.04 3.93 3.60 1a88A1 ALA 239 H -0.04 0.52 -0.19 -0.55 8.40 8.14 1a88A1 ALA 239 HA -0.01 0.01 0.33 -0.75 4.34 3.91 1a88A1 ALA 239 HB3 -0.02 0.01 -0.00 -0.04 1.41 1.35 1a88A1 GLU 240 H -0.02 0.33 -0.29 -0.55 8.60 8.07 1a88A1 GLU 240 HA -0.01 0.07 0.51 -0.75 4.29 4.11 1a88A1 GLU 240 HB2 -0.02 0.05 0.08 -0.04 2.09 2.17 1a88A1 GLU 240 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.91 1a88A1 GLU 240 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 1a88A1 GLU 240 HG3 -0.02 0.24 0.09 -0.04 2.34 2.61 1a88A1 LEU 241 H -0.01 0.32 -0.29 -0.55 8.37 7.84 1a88A1 LEU 241 HA -0.00 0.05 0.51 -0.75 4.35 4.15 1a88A1 LEU 241 HB2 0.00 0.09 0.03 -0.04 1.64 1.72 1a88A1 LEU 241 HB3 0.00 -0.07 -0.06 -0.04 1.64 1.47 1a88A1 LEU 241 HG -0.00 0.12 0.02 -0.04 1.64 1.73 1a88A1 LEU 241 HD13 0.01 -0.05 -0.04 -0.04 0.93 0.81 1a88A1 LEU 241 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1a88A1 LEU 242 H -0.00 0.24 -0.26 -0.55 8.37 7.81 1a88A1 LEU 242 HA 0.00 0.23 0.58 -0.75 4.35 4.41 1a88A1 LEU 242 HB2 -0.00 0.00 -0.01 -0.04 1.64 1.59 1a88A1 LEU 242 HB3 0.01 -0.05 -0.21 -0.04 1.64 1.34 1a88A1 LEU 242 HG -0.00 -0.01 -0.09 -0.04 1.64 1.50 1a88A1 LEU 242 HD13 -0.01 -0.05 -0.23 -0.04 0.93 0.60 1a88A1 LEU 242 HD23 -0.00 0.05 -0.03 -0.04 0.89 0.86 1a88A1 ALA 243 H 0.00 0.29 0.15 -0.55 8.40 8.29 1a88A1 ALA 243 HA 0.00 0.03 0.39 -0.75 4.34 4.01 1a88A1 ALA 243 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 1a88A1 ASN 244 H 0.02 0.20 -0.16 -0.55 8.53 8.04 1a88A1 ASN 244 HA 0.03 0.19 0.89 -0.75 4.76 5.10 1a88A1 ASN 244 HB2 0.02 0.01 -0.10 -0.04 2.88 2.76 1a88A1 ASN 244 HB3 0.03 0.10 -0.04 -0.04 2.79 2.84 1a88A1 ASN 244 HD21 0.03 -0.03 0.01 -0.04 7.03 6.99 1a88A1 ASN 244 HD22 0.02 0.09 -0.01 -0.04 7.74 7.80 1a88A1 ALA 245 H 0.02 0.33 -0.09 -0.55 8.40 8.11 1a88A1 ALA 245 HA 0.04 0.31 1.21 -0.75 4.34 5.14 1a88A1 ALA 245 HB3 0.00 0.00 -0.03 -0.04 1.41 1.34 1a88A1 THR 246 H -0.00 0.65 0.43 -0.55 8.28 8.81 1a88A1 THR 246 HA 0.02 0.14 0.83 -0.75 4.39 4.63 1a88A1 THR 246 HB 0.01 -0.06 0.18 -0.04 4.32 4.41 1a88A1 THR 246 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 1a88A1 LEU 247 H 0.00 0.21 0.12 -0.55 8.37 8.15 1a88A1 LEU 247 HA -0.00 0.25 1.02 -0.75 4.35 4.87 1a88A1 LEU 247 HB2 -0.00 0.04 -0.03 -0.04 1.64 1.62 1a88A1 LEU 247 HB3 0.01 -0.02 0.12 -0.04 1.64 1.71 1a88A1 LEU 247 HG 0.04 -0.06 -0.35 -0.04 1.64 1.23 1a88A1 LEU 247 HD13 0.00 0.04 -0.18 -0.04 0.93 0.76 1a88A1 LEU 247 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1a88A1 LYS 248 H 0.02 0.84 0.39 -0.55 8.42 9.12 1a88A1 LYS 248 HA -0.10 0.15 0.97 -0.75 4.32 4.58 1a88A1 LYS 248 HB2 0.04 -0.00 0.09 -0.04 1.87 1.96 1a88A1 LYS 248 HB3 -0.27 -0.03 -0.04 -0.04 1.79 1.40 1a88A1 LYS 248 HG2 -0.06 0.07 -0.02 -0.04 1.46 1.41 1a88A1 LYS 248 HG3 -0.01 0.01 -0.27 -0.04 1.46 1.15 1a88A1 LYS 248 HD2 0.06 0.04 -0.08 -0.04 1.69 1.67 1a88A1 LYS 248 HD3 0.10 -0.06 -0.07 -0.04 1.68 1.61 1a88A1 LYS 248 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.97 1a88A1 LYS 248 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.88 1a88A1 SER 249 H -0.18 0.23 0.16 -0.55 8.46 8.12 1a88A1 SER 249 HA 0.08 0.21 0.85 -0.75 4.49 4.88 1a88A1 SER 249 HB2 -0.07 0.04 0.12 -0.04 3.95 4.00 1a88A1 SER 249 HB3 -0.12 -0.06 -0.11 -0.04 3.93 3.61 1a88A1 TYR 250 H 0.12 0.53 0.29 -0.55 8.29 8.69 1a88A1 TYR 250 HA -0.03 0.23 0.97 -0.75 4.56 4.98 1a88A1 TYR 250 HB2 -0.02 -0.09 0.10 -0.04 3.06 3.02 1a88A1 TYR 250 HB3 -0.06 0.05 0.02 -0.04 2.98 2.96 1a88A1 TYR 250 HD2 0.02 0.01 -0.14 -0.04 7.15 7.00 1a88A1 TYR 250 HE2 0.02 0.03 -0.13 -0.04 6.85 6.74 1a88A1 GLU 251 H -0.03 0.25 0.10 -0.55 8.60 8.37 1a88A1 GLU 251 HA -0.07 -0.04 0.49 -0.75 4.29 3.91 1a88A1 GLU 251 HB2 -0.04 0.05 0.14 -0.04 2.09 2.20 1a88A1 GLU 251 HB3 -0.02 0.05 0.06 -0.04 1.99 2.04 1a88A1 GLU 251 HG2 -0.03 0.05 -0.00 -0.04 2.34 2.31 1a88A1 GLU 251 HG3 -0.04 0.01 -0.06 -0.04 2.34 2.22 1a88A1 GLY 252 H -0.05 0.07 0.24 -0.55 8.43 8.14 1a88A1 GLY 252 HA2 -0.02 0.03 0.31 -0.51 4.01 3.82 1a88A1 GLY 252 HA3 -0.02 0.13 0.36 -0.51 4.01 3.96 1a88A1 LEU 253 H -0.01 0.23 -0.24 -0.55 8.37 7.80 1a88A1 LEU 253 HA -0.11 0.24 0.63 -0.75 4.35 4.36 1a88A1 LEU 253 HB2 -0.02 -0.08 0.06 -0.04 1.64 1.56 1a88A1 LEU 253 HB3 -0.13 0.01 0.03 -0.04 1.64 1.50 1a88A1 LEU 253 HG -0.08 0.04 -0.21 -0.04 1.64 1.36 1a88A1 LEU 253 HD13 -0.23 -0.01 -0.03 -0.04 0.93 0.61 1a88A1 LEU 253 HD23 -0.63 0.01 -0.18 -0.04 0.89 0.05 1a88A1 PRO 254 HA 0.02 0.26 0.22 -0.51 4.44 4.44 1a88A1 PRO 254 HB2 -0.02 -0.07 -0.12 -0.04 2.28 2.03 1a88A1 PRO 254 HB3 0.03 0.15 -0.24 -0.04 2.02 1.92 1a88A1 PRO 254 HG2 0.08 -0.17 -0.31 -0.04 2.03 1.58 1a88A1 PRO 254 HG3 0.13 0.27 -0.10 -0.04 2.03 2.29 1a88A1 PRO 254 HD2 0.02 0.02 0.12 -0.04 3.68 3.79 1a88A1 PRO 254 HD3 0.06 0.29 0.16 -0.04 3.65 4.12 1a88A1 HIS 255 H -0.02 0.22 0.20 -0.55 8.41 8.27 1a88A1 HIS 255 HA -0.16 0.06 0.50 -0.75 4.63 4.27 1a88A1 HIS 255 HB2 -0.25 -0.22 0.25 -0.04 3.26 3.00 1a88A1 HIS 255 HB3 -0.61 0.29 0.31 -0.04 3.20 3.14 1a88A1 HIS 255 HD2 -1.72 0.04 -0.02 -0.04 6.97 5.22 1a88A1 HIS 255 HE1 -0.30 0.30 0.17 -0.04 7.75 7.87 1a88A1 GLY 256 H -0.17 0.42 0.10 -0.55 8.43 8.24 1a88A1 GLY 256 HA2 -0.21 0.13 0.59 -0.51 4.01 4.01 1a88A1 GLY 256 HA3 0.01 0.05 0.34 -0.51 4.01 3.90 1a88A1 MET 257 H -0.09 0.49 -0.56 -0.55 8.47 7.77 1a88A1 MET 257 HA 0.13 0.01 0.21 -0.75 4.52 4.11 1a88A1 MET 257 HB2 -0.06 -0.02 0.01 -0.04 2.15 2.04 1a88A1 MET 257 HB3 -0.03 0.10 0.01 -0.04 2.03 2.07 1a88A1 MET 257 HG2 -0.10 0.11 0.00 -0.04 2.63 2.60 1a88A1 MET 257 HG3 -0.13 -0.02 -0.23 -0.04 2.56 2.13 1a88A1 MET 257 HE3 -0.03 -0.01 -0.19 -0.04 2.10 1.83 1a88A1 LEU 258 H -0.17 0.15 -0.35 -0.55 8.37 7.45 1a88A1 LEU 258 HA -0.05 0.08 0.35 -0.75 4.35 3.97 1a88A1 LEU 258 HB2 -0.30 -0.01 -0.08 -0.04 1.64 1.20 1a88A1 LEU 258 HB3 -0.06 0.02 -0.07 -0.04 1.64 1.50 1a88A1 LEU 258 HG -0.08 -0.05 -0.09 -0.04 1.64 1.39 1a88A1 LEU 258 HD13 -0.05 0.01 -0.10 -0.04 0.93 0.74 1a88A1 LEU 258 HD23 0.12 0.01 -0.09 -0.04 0.89 0.88 1a88A1 SER 259 H -0.00 0.36 -0.26 -0.55 8.46 8.01 1a88A1 SER 259 HA -0.04 0.17 0.83 -0.75 4.49 4.69 1a88A1 SER 259 HB2 0.16 0.09 0.13 -0.04 3.95 4.30 1a88A1 SER 259 HB3 -0.07 -0.02 0.06 -0.04 3.93 3.86 1a88A1 THR 260 H 0.06 0.15 0.02 -0.55 8.28 7.96 1a88A1 THR 260 HA -0.09 0.14 0.52 -0.75 4.39 4.21 1a88A1 THR 260 HB -0.11 0.05 0.10 -0.04 4.32 4.32 1a88A1 THR 260 HG23 0.08 0.04 0.02 -0.04 1.22 1.32 1a88A1 HIS 261 H 0.07 0.47 -0.06 -0.55 8.41 8.35 1a88A1 HIS 261 HA -0.02 0.23 0.96 -0.75 4.63 5.05 1a88A1 HIS 261 HB2 -0.07 0.06 0.15 -0.04 3.26 3.36 1a88A1 HIS 261 HB3 -0.04 -0.10 0.19 -0.04 3.20 3.20 1a88A1 HIS 261 HD2 0.01 -0.01 -0.01 -0.04 6.97 6.92 1a88A1 HIS 261 HE1 0.05 0.05 -0.02 -0.04 7.75 7.79 1a88A1 PRO 262 HA -0.06 0.03 0.40 -0.51 4.44 4.30 1a88A1 PRO 262 HB2 -0.07 0.01 -0.11 -0.04 2.28 2.07 1a88A1 PRO 262 HB3 -0.03 0.23 0.06 -0.04 2.02 2.23 1a88A1 PRO 262 HG2 -0.04 -0.07 -0.03 -0.04 2.03 1.84 1a88A1 PRO 262 HG3 -0.03 0.09 -0.05 -0.04 2.03 1.99 1a88A1 PRO 262 HD2 -0.08 0.28 -0.45 -0.04 3.68 3.39 1a88A1 PRO 262 HD3 -0.04 0.14 -0.65 -0.04 3.65 3.05 1a88A1 GLU 263 H -0.03 0.17 -0.23 -0.55 8.60 7.96 1a88A1 GLU 263 HA -0.06 0.10 0.50 -0.75 4.29 4.06 1a88A1 GLU 263 HB2 0.01 0.04 0.06 -0.04 2.09 2.16 1a88A1 GLU 263 HB3 -0.01 0.00 0.06 -0.04 1.99 2.00 1a88A1 GLU 263 HG2 0.03 0.06 -0.23 -0.04 2.34 2.15 1a88A1 GLU 263 HG3 0.02 0.03 -0.05 -0.04 2.34 2.30 1a88A1 VAL 264 H 0.01 0.20 -0.37 -0.55 8.24 7.53 1a88A1 VAL 264 HA 0.04 0.14 0.57 -0.75 4.13 4.12 1a88A1 VAL 264 HB -0.00 0.10 0.15 -0.04 2.12 2.33 1a88A1 VAL 264 HG13 0.10 -0.01 -0.10 -0.04 0.97 0.92 1a88A1 VAL 264 HG23 0.08 -0.01 -0.01 -0.04 0.95 0.96 1a88A1 LEU 265 H -0.08 0.33 0.02 -0.55 8.37 8.10 1a88A1 LEU 265 HA -0.10 0.06 0.25 -0.75 4.35 3.80 1a88A1 LEU 265 HB2 -0.11 0.09 0.09 -0.04 1.64 1.68 1a88A1 LEU 265 HB3 -0.06 -0.01 -0.11 -0.04 1.64 1.42 1a88A1 LEU 265 HG -0.18 -0.07 -0.20 -0.04 1.64 1.15 1a88A1 LEU 265 HD13 -0.28 -0.00 -0.11 -0.04 0.93 0.50 1a88A1 LEU 265 HD23 -0.57 0.02 -0.13 -0.04 0.89 0.17 1a88A1 ASN 266 H -0.17 0.60 -0.03 -0.55 8.53 8.38 1a88A1 ASN 266 HA -0.15 -0.04 0.24 -0.75 4.76 4.06 1a88A1 ASN 266 HB2 -0.65 0.17 0.09 -0.04 2.88 2.45 1a88A1 ASN 266 HB3 -2.10 -0.02 -0.04 -0.04 2.79 0.59 1a88A1 ASN 266 HD21 -0.14 -0.08 -0.15 -0.04 7.03 6.62 1a88A1 ASN 266 HD22 -0.60 0.04 -0.09 -0.04 7.74 7.05 1a88A1 PRO 267 HA 0.10 0.06 0.38 -0.51 4.44 4.47 1a88A1 PRO 267 HB2 0.05 0.06 -0.01 -0.04 2.28 2.34 1a88A1 PRO 267 HB3 0.06 0.01 0.05 -0.04 2.02 2.11 1a88A1 PRO 267 HG2 0.01 0.19 0.08 -0.04 2.03 2.27 1a88A1 PRO 267 HG3 0.02 -0.03 0.03 -0.04 2.03 2.01 1a88A1 PRO 267 HD2 -0.05 0.29 -0.61 -0.04 3.68 3.26 1a88A1 PRO 267 HD3 -0.21 0.07 -0.04 -0.04 3.65 3.44 1a88A1 ASP 268 H 0.06 0.32 -0.29 -0.55 8.40 7.94 1a88A1 ASP 268 HA 0.12 0.04 0.44 -0.75 4.63 4.48 1a88A1 ASP 268 HB2 0.16 0.13 0.09 -0.04 2.71 3.05 1a88A1 ASP 268 HB3 0.17 -0.05 -0.03 -0.04 2.70 2.75 1a88A1 LEU 269 H 0.11 0.52 -0.06 -0.55 8.37 8.40 1a88A1 LEU 269 HA 0.20 0.04 0.45 -0.75 4.35 4.28 1a88A1 LEU 269 HB2 0.39 0.09 0.02 -0.04 1.64 2.10 1a88A1 LEU 269 HB3 0.34 -0.02 -0.06 -0.04 1.64 1.85 1a88A1 LEU 269 HG 0.12 0.25 -0.09 -0.04 1.64 1.88 1a88A1 LEU 269 HD13 0.27 -0.03 -0.12 -0.04 0.93 1.00 1a88A1 LEU 269 HD23 0.11 -0.02 -0.11 -0.04 0.89 0.82 1a88A1 LEU 270 H 0.18 0.57 -0.16 -0.55 8.37 8.41 1a88A1 LEU 270 HA 0.22 0.03 0.39 -0.75 4.35 4.24 1a88A1 LEU 270 HB2 0.09 0.00 0.05 -0.04 1.64 1.75 1a88A1 LEU 270 HB3 0.07 0.11 0.13 -0.04 1.64 1.90 1a88A1 LEU 270 HG -0.03 0.00 -0.25 -0.04 1.64 1.32 1a88A1 LEU 270 HD13 -0.16 -0.00 -0.01 -0.04 0.93 0.72 1a88A1 LEU 270 HD23 -0.47 -0.01 -0.05 -0.04 0.89 0.32 1a88A1 ALA 271 H 0.13 0.55 -0.15 -0.55 8.40 8.38 1a88A1 ALA 271 HA 0.08 0.02 0.32 -0.75 4.34 3.99 1a88A1 ALA 271 HB3 0.11 0.04 0.11 -0.04 1.41 1.62 1a88A1 PHE 272 H 0.27 0.37 -0.34 -0.55 8.34 8.08 1a88A1 PHE 272 HA 0.04 0.01 0.27 -0.75 4.62 4.19 1a88A1 PHE 272 HB2 0.06 -0.02 0.07 -0.04 3.15 3.21 1a88A1 PHE 272 HB3 0.06 0.10 0.11 -0.04 3.06 3.30 1a88A1 PHE 272 HD2 0.02 -0.00 -0.14 -0.04 7.28 7.12 1a88A1 PHE 272 HE2 0.00 0.00 -0.21 -0.04 7.38 7.14 1a88A1 PHE 272 HZ 0.00 0.06 -0.50 -0.04 7.32 6.85 1a88A1 VAL 273 H 0.19 0.47 -0.14 -0.55 8.24 8.21 1a88A1 VAL 273 HA -0.11 0.02 0.41 -0.75 4.13 3.70 1a88A1 VAL 273 HB 0.08 0.04 0.09 -0.04 2.12 2.29 1a88A1 VAL 273 HG13 -0.21 -0.01 -0.08 -0.04 0.97 0.63 1a88A1 VAL 273 HG23 0.02 0.02 -0.04 -0.04 0.95 0.91 1a88A1 LYS 274 H 0.06 0.46 -0.29 -0.55 8.42 8.10 1a88A1 LYS 274 HA 0.08 0.08 0.57 -0.75 4.32 4.29 1a88A1 LYS 274 HB2 0.05 0.09 0.05 -0.04 1.87 2.02 1a88A1 LYS 274 HB3 0.05 -0.08 -0.06 -0.04 1.79 1.65 1a88A1 LYS 274 HG2 0.15 -0.02 -0.01 -0.04 1.46 1.54 1a88A1 LYS 274 HG3 0.11 0.12 -0.03 -0.04 1.46 1.62 1a88A1 LYS 274 HD2 0.04 -0.06 -0.11 -0.04 1.69 1.52 1a88A1 LYS 274 HD3 0.05 -0.03 -0.05 -0.04 1.68 1.61 1a88A1 LYS 274 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.98 1a88A1 LYS 274 HE3 0.08 0.04 -0.02 -0.04 2.99 3.04 1a88A1 SER 275 H -0.05 0.47 -0.18 -0.55 8.46 8.15 1a88A1 SER 275 HA -0.02 -0.01 0.31 -0.75 4.49 4.02 1a88A1 SER 275 HB2 -0.04 -0.10 0.04 -0.04 3.95 3.81 1a88A1 SER 275 HB3 -0.02 0.03 0.04 -0.04 3.93 3.95