============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 13 1.000 32.574 71.766 36.229 -99.200 -91.000 HIS 23 0.900 19.915 66.974 50.386 -99.200 -91.000 TYR 26 0.840 24.246 61.826 38.292 -99.200 -91.000 PHE 27 1.000 26.781 69.682 40.568 -99.200 -91.000 HIS 30 0.900 26.357 73.188 29.353 -99.200 -91.000 TYR 38 0.840 28.462 90.989 25.799 -99.200 -91.000 PHE 42 1.000 30.552 91.472 17.067 -99.200 -91.000 PHE 60 1.000 37.690 71.091 34.426 -99.200 -91.000 TYR 62 0.840 45.475 72.488 25.654 -99.200 -91.000 TRP 67 1.040 31.890 76.017 23.339 -99.200 -91.000 TRP6 67 1.020 30.337 74.282 22.957 -99.200 -91.000 HIS 77 0.900 46.437 87.641 18.702 -99.200 -91.000 PHE 89 1.000 30.096 79.668 36.284 -99.200 -91.000 PHE 90 1.000 31.147 73.150 41.122 -99.200 -91.000 HIS 94 0.900 14.967 76.836 38.017 -99.200 -91.000 TYR 95 0.840 16.479 75.316 48.052 -99.200 -91.000 TYR 105 0.840 31.344 83.486 40.187 -99.200 -91.000 TYR 106 0.840 34.842 75.722 44.749 -99.200 -91.000 TYR 124 0.840 43.656 89.910 18.236 -99.200 -91.000 HIS 132 0.900 31.596 93.819 25.659 -99.200 -91.000 TYR 149 0.840 41.845 101.437 33.834 -99.200 -91.000 PHE 152 1.000 37.521 99.480 27.427 -99.200 -91.000 PHE 160 1.000 32.615 98.213 31.713 -99.200 -91.000 TRP 169 1.040 33.136 94.163 42.071 -99.200 -91.000 TRP6 169 1.020 34.366 95.627 40.700 -99.200 -91.000 PHE 185 1.000 40.226 104.040 29.372 -99.200 -91.000 HIS 186 0.900 32.337 108.580 23.713 -99.200 -91.000 PHE 189 1.000 27.541 99.623 20.564 -99.200 -91.000 PHE 213 1.000 25.080 104.311 33.838 -99.200 -91.000 TYR 216 0.840 30.022 108.511 32.865 -99.200 -91.000 TYR 232 0.840 17.169 104.821 27.811 -99.200 -91.000 TYR 233 0.840 18.688 105.166 18.781 -99.200 -91.000 TYR 238 0.840 11.976 99.950 20.250 -99.200 -91.000 TYR 239 0.840 9.254 98.002 27.224 -99.200 -91.000 TYR 243 0.840 9.129 87.652 22.418 -99.200 -91.000 PHE 261 1.000 21.946 97.129 20.556 -99.200 -91.000 TYR 265 0.840 26.145 100.394 15.368 -99.200 -91.000 TYR 266 0.840 30.213 97.394 14.877 -99.200 -91.000 PHE 269 1.000 19.354 93.449 11.518 -99.200 -91.000 TYR 277 0.840 16.176 90.615 13.902 -99.200 -91.000 PHE 304 1.000 11.128 84.344 19.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wyeE1 ALA 2 HA -0.04 -0.08 0.25 -0.75 4.34 3.72 1wyeE1 ALA 2 HB3 -0.12 0.01 0.01 -0.04 1.41 1.26 1wyeE1 LYS 3 H -0.09 0.07 0.16 -0.55 8.42 8.00 1wyeE1 LYS 3 HA -0.01 0.33 0.86 -0.75 4.32 4.75 1wyeE1 LYS 3 HB2 -0.06 0.04 0.04 -0.04 1.87 1.85 1wyeE1 LYS 3 HB3 -0.12 -0.05 0.25 -0.04 1.79 1.83 1wyeE1 LYS 3 HG2 -0.17 -0.05 -0.25 -0.04 1.46 0.95 1wyeE1 LYS 3 HG3 -0.06 -0.01 -0.16 -0.04 1.46 1.19 1wyeE1 LYS 3 HD2 -0.06 -0.01 -0.07 -0.04 1.69 1.52 1wyeE1 LYS 3 HD3 -0.15 0.17 -0.15 -0.04 1.68 1.51 1wyeE1 LYS 3 HE2 -0.06 -0.03 -0.09 -0.04 2.99 2.78 1wyeE1 LYS 3 HE3 -0.41 -0.01 -0.16 -0.04 2.99 2.37 1wyeE1 LEU 4 H -0.18 0.71 0.41 -0.55 8.37 8.77 1wyeE1 LEU 4 HA -0.38 0.27 1.10 -0.75 4.35 4.59 1wyeE1 LEU 4 HB2 -1.78 0.02 -0.03 -0.04 1.64 -0.19 1wyeE1 LEU 4 HB3 -1.21 0.07 0.14 -0.04 1.64 0.60 1wyeE1 LEU 4 HG -0.37 -0.07 -0.48 -0.04 1.64 0.68 1wyeE1 LEU 4 HD13 -0.29 0.04 -0.13 -0.04 0.93 0.52 1wyeE1 LEU 4 HD23 -0.64 -0.03 -0.21 -0.04 0.89 -0.03 1wyeE1 ILE 5 H -0.18 0.75 0.37 -0.55 8.25 8.64 1wyeE1 ILE 5 HA -0.07 0.19 0.86 -0.75 4.18 4.40 1wyeE1 ILE 5 HB -0.11 0.05 0.16 -0.04 1.89 1.95 1wyeE1 ILE 5 HG12 -0.26 -0.04 -0.10 -0.04 1.49 1.05 1wyeE1 ILE 5 HG13 -0.26 -0.03 -0.41 -0.04 1.21 0.47 1wyeE1 ILE 5 HG23 0.03 -0.03 -0.16 -0.04 0.93 0.72 1wyeE1 ILE 5 HD13 -0.62 0.01 -0.21 -0.04 0.88 0.02 1wyeE1 THR 6 H -0.01 0.53 0.32 -0.55 8.28 8.57 1wyeE1 THR 6 HA 0.02 0.52 1.01 -0.75 4.39 5.20 1wyeE1 THR 6 HB 0.03 -0.16 0.06 -0.04 4.32 4.21 1wyeE1 THR 6 HG23 -0.09 -0.00 -0.21 -0.04 1.22 0.87 1wyeE1 LEU 7 H -0.01 0.27 0.13 -0.55 8.37 8.22 1wyeE1 LEU 7 HA -0.01 0.29 0.82 -0.75 4.35 4.69 1wyeE1 LEU 7 HB2 -0.01 0.04 -0.40 -0.04 1.64 1.23 1wyeE1 LEU 7 HB3 -0.07 -0.03 0.10 -0.04 1.64 1.61 1wyeE1 LEU 7 HG -0.02 0.11 0.00 -0.04 1.64 1.68 1wyeE1 LEU 7 HD13 -0.03 0.01 -0.19 -0.04 0.93 0.68 1wyeE1 LEU 7 HD23 -0.09 -0.03 -0.20 -0.04 0.89 0.53 1wyeE1 GLY 8 H -0.03 0.61 0.30 -0.55 8.43 8.77 1wyeE1 GLY 8 HA2 -0.07 0.07 0.43 -0.51 4.01 3.93 1wyeE1 GLY 8 HA3 -0.05 -0.11 0.41 -0.51 4.01 3.75 1wyeE1 GLU 9 H -0.07 0.07 0.14 -0.55 8.60 8.19 1wyeE1 GLU 9 HA -0.03 0.22 1.06 -0.75 4.29 4.78 1wyeE1 GLU 9 HB2 -0.07 0.16 -0.02 -0.04 2.09 2.12 1wyeE1 GLU 9 HB3 -0.08 -0.08 0.06 -0.04 1.99 1.85 1wyeE1 GLU 9 HG2 -0.02 0.09 -0.30 -0.04 2.34 2.07 1wyeE1 GLU 9 HG3 -0.02 0.02 0.16 -0.04 2.34 2.46 1wyeE1 ILE 10 H 0.00 0.21 0.16 -0.55 8.25 8.06 1wyeE1 ILE 10 HA 0.02 0.09 0.91 -0.75 4.18 4.45 1wyeE1 ILE 10 HB 0.02 -0.04 0.07 -0.04 1.89 1.91 1wyeE1 ILE 10 HG12 0.04 0.03 -0.10 -0.04 1.49 1.42 1wyeE1 ILE 10 HG13 0.02 -0.13 -0.24 -0.04 1.21 0.82 1wyeE1 ILE 10 HG23 0.03 0.04 -0.06 -0.04 0.93 0.91 1wyeE1 ILE 10 HD13 0.02 0.02 -0.13 -0.04 0.88 0.75 1wyeE1 LEU 11 H 0.06 0.51 0.09 -0.55 8.37 8.48 1wyeE1 LEU 11 HA 0.07 0.40 1.17 -0.75 4.35 5.24 1wyeE1 LEU 11 HB2 0.37 -0.14 -0.27 -0.04 1.64 1.56 1wyeE1 LEU 11 HB3 0.32 0.10 -0.17 -0.04 1.64 1.85 1wyeE1 LEU 11 HG 0.01 -0.07 -0.54 -0.04 1.64 1.01 1wyeE1 LEU 11 HD13 -0.15 -0.03 -0.18 -0.04 0.93 0.53 1wyeE1 LEU 11 HD23 0.05 0.05 -0.26 -0.04 0.89 0.68 1wyeE1 ILE 12 H -0.01 0.43 0.26 -0.55 8.25 8.39 1wyeE1 ILE 12 HA -0.28 0.16 1.06 -0.75 4.18 4.36 1wyeE1 ILE 12 HB -0.36 -0.02 0.12 -0.04 1.89 1.58 1wyeE1 ILE 12 HG12 -0.07 -0.04 -0.06 -0.04 1.49 1.28 1wyeE1 ILE 12 HG13 -0.21 -0.08 0.02 -0.04 1.21 0.90 1wyeE1 ILE 12 HG23 -1.08 0.02 -0.17 -0.04 0.93 -0.34 1wyeE1 ILE 12 HD13 -0.16 0.03 -0.06 -0.04 0.88 0.64 1wyeE1 GLU 13 H -0.46 0.98 0.40 -0.55 8.60 8.98 1wyeE1 GLU 13 HA -1.07 0.08 0.67 -0.75 4.29 3.21 1wyeE1 GLU 13 HB2 -0.26 -0.06 -0.13 -0.04 2.09 1.60 1wyeE1 GLU 13 HB3 -0.30 -0.02 0.03 -0.04 1.99 1.66 1wyeE1 GLU 13 HG2 -0.50 0.05 -0.21 -0.04 2.34 1.64 1wyeE1 GLU 13 HG3 -0.76 -0.07 -0.16 -0.04 2.34 1.30 1wyeE1 PHE 14 H -0.60 0.50 0.27 -0.55 8.34 7.96 1wyeE1 PHE 14 HA -0.23 0.27 0.75 -0.75 4.62 4.66 1wyeE1 PHE 14 HB2 -1.08 -0.00 0.17 -0.04 3.15 2.20 1wyeE1 PHE 14 HB3 -0.20 0.01 -0.05 -0.04 3.06 2.78 1wyeE1 PHE 14 HD2 -0.54 0.07 -0.11 -0.04 7.28 6.66 1wyeE1 PHE 14 HE2 -0.42 -0.02 -0.08 -0.04 7.38 6.82 1wyeE1 PHE 14 HZ -1.16 -0.05 -0.08 -0.04 7.32 5.99 1wyeE1 ASN 15 H -0.00 0.82 0.16 -0.55 8.53 8.96 1wyeE1 ASN 15 HA 0.06 -0.01 0.71 -0.75 4.76 4.76 1wyeE1 ASN 15 HB2 0.05 -0.07 -0.01 -0.04 2.88 2.81 1wyeE1 ASN 15 HB3 0.07 0.03 0.08 -0.04 2.79 2.93 1wyeE1 ASN 15 HD21 -0.03 0.06 -0.02 -0.04 7.03 7.00 1wyeE1 ASN 15 HD22 -0.04 -0.13 -0.06 -0.04 7.74 7.47 1wyeE1 ALA 16 H 0.08 0.44 0.35 -0.55 8.40 8.72 1wyeE1 ALA 16 HA -0.63 0.11 0.74 -0.75 4.34 3.80 1wyeE1 ALA 16 HB3 -0.16 0.02 0.23 -0.04 1.41 1.46 1wyeE1 LEU 17 H -0.26 0.48 0.35 -0.55 8.37 8.39 1wyeE1 LEU 17 HA -0.05 0.08 0.49 -0.75 4.35 4.12 1wyeE1 LEU 17 HB2 -0.02 0.01 -0.02 -0.04 1.64 1.57 1wyeE1 LEU 17 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.54 1wyeE1 LEU 17 HG -0.04 0.03 0.11 -0.04 1.64 1.71 1wyeE1 LEU 17 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.82 1wyeE1 LEU 17 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 1wyeE1 SER 18 H -0.14 0.11 -0.12 -0.55 8.46 7.77 1wyeE1 SER 18 HA -0.04 0.17 0.74 -0.75 4.49 4.60 1wyeE1 SER 18 HB2 -0.02 0.07 0.07 -0.04 3.95 4.03 1wyeE1 SER 18 HB3 -0.03 -0.01 -0.09 -0.04 3.93 3.76 1wyeE1 PRO 19 HA -0.07 0.15 0.39 -0.51 4.44 4.40 1wyeE1 PRO 19 HB2 0.08 -0.01 -0.06 -0.04 2.28 2.25 1wyeE1 PRO 19 HB3 0.13 0.01 0.07 -0.04 2.02 2.19 1wyeE1 PRO 19 HG2 0.09 0.02 0.06 -0.04 2.03 2.16 1wyeE1 PRO 19 HG3 0.07 0.06 0.05 -0.04 2.03 2.17 1wyeE1 PRO 19 HD2 0.01 0.08 0.14 -0.04 3.68 3.87 1wyeE1 PRO 19 HD3 -0.00 0.15 0.21 -0.04 3.65 3.97 1wyeE1 GLY 20 H 0.11 0.19 0.09 -0.55 8.43 8.27 1wyeE1 GLY 20 HA2 -0.14 -0.03 0.29 -0.51 4.01 3.63 1wyeE1 GLY 20 HA3 -0.09 0.26 0.65 -0.51 4.01 4.32 1wyeE1 PRO 21 HA -0.11 0.04 0.42 -0.51 4.44 4.29 1wyeE1 PRO 21 HB2 -0.22 -0.08 0.03 -0.04 2.28 1.97 1wyeE1 PRO 21 HB3 -0.35 0.07 0.08 -0.04 2.02 1.77 1wyeE1 PRO 21 HG2 -0.19 0.01 0.09 -0.04 2.03 1.90 1wyeE1 PRO 21 HG3 -0.55 0.08 0.07 -0.04 2.03 1.59 1wyeE1 PRO 21 HD2 -0.37 0.18 0.17 -0.04 3.68 3.62 1wyeE1 PRO 21 HD3 -1.77 0.11 0.14 -0.04 3.65 2.10 1wyeE1 LEU 22 H -0.01 0.14 0.20 -0.55 8.37 8.16 1wyeE1 LEU 22 HA 0.04 0.13 0.36 -0.75 4.35 4.13 1wyeE1 LEU 22 HB2 0.03 -0.05 0.14 -0.04 1.64 1.71 1wyeE1 LEU 22 HB3 0.02 0.05 -0.05 -0.04 1.64 1.62 1wyeE1 LEU 22 HG 0.40 0.04 0.04 -0.04 1.64 2.08 1wyeE1 LEU 22 HD13 0.15 0.03 0.01 -0.04 0.93 1.08 1wyeE1 LEU 22 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.86 1wyeE1 ARG 23 H -0.15 0.00 -0.66 -0.55 8.46 7.10 1wyeE1 ARG 23 HA -0.12 0.14 0.46 -0.75 4.34 4.06 1wyeE1 ARG 23 HB2 -0.23 0.03 0.08 -0.04 1.90 1.74 1wyeE1 ARG 23 HB3 -0.17 -0.06 0.02 -0.04 1.80 1.55 1wyeE1 ARG 23 HG2 -0.38 -0.07 -0.07 -0.04 1.67 1.10 1wyeE1 ARG 23 HG3 -1.15 0.08 -0.33 -0.04 1.67 0.22 1wyeE1 ARG 23 HD2 -0.28 0.02 -0.05 -0.04 3.22 2.86 1wyeE1 ARG 23 HD3 -0.21 0.01 -0.03 -0.04 3.22 2.95 1wyeE1 HIS 24 H -0.13 0.59 -0.15 -0.55 8.41 8.17 1wyeE1 HIS 24 HA -0.03 0.22 0.82 -0.75 4.63 4.87 1wyeE1 HIS 24 HB2 -0.08 0.04 0.07 -0.04 3.26 3.25 1wyeE1 HIS 24 HB3 -0.04 -0.02 0.18 -0.04 3.20 3.27 1wyeE1 HIS 24 HD2 -0.09 -0.01 -0.03 -0.04 6.97 6.80 1wyeE1 HIS 24 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.63 1wyeE1 VAL 25 H -0.00 0.35 -0.41 -0.55 8.24 7.63 1wyeE1 VAL 25 HA -0.04 0.14 0.88 -0.75 4.13 4.35 1wyeE1 VAL 25 HB -0.07 0.00 0.12 -0.04 2.12 2.13 1wyeE1 VAL 25 HG13 -0.59 -0.06 -0.06 -0.04 0.97 0.22 1wyeE1 VAL 25 HG23 -0.09 0.05 -0.24 -0.04 0.95 0.62 1wyeE1 SER 26 H -0.02 0.13 0.09 -0.55 8.46 8.12 1wyeE1 SER 26 HA -0.07 0.24 0.74 -0.75 4.49 4.64 1wyeE1 SER 26 HB2 -0.08 -0.00 0.01 -0.04 3.95 3.83 1wyeE1 SER 26 HB3 -0.23 0.00 0.07 -0.04 3.93 3.73 1wyeE1 TYR 27 H -0.08 0.07 0.04 -0.55 8.29 7.77 1wyeE1 TYR 27 HA 0.11 0.23 0.99 -0.75 4.56 5.13 1wyeE1 TYR 27 HB2 -0.07 -0.05 0.05 -0.04 3.06 2.95 1wyeE1 TYR 27 HB3 -0.01 0.05 -0.04 -0.04 2.98 2.94 1wyeE1 TYR 27 HD2 0.00 -0.04 -0.05 -0.04 7.15 7.02 1wyeE1 TYR 27 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 1wyeE1 PHE 28 H 0.36 0.26 0.14 -0.55 8.34 8.54 1wyeE1 PHE 28 HA 0.09 0.29 0.92 -0.75 4.62 5.16 1wyeE1 PHE 28 HB2 0.16 -0.02 -0.01 -0.04 3.15 3.24 1wyeE1 PHE 28 HB3 0.19 -0.06 -0.23 -0.04 3.06 2.92 1wyeE1 PHE 28 HD2 0.12 -0.01 -0.43 -0.04 7.28 6.91 1wyeE1 PHE 28 HE2 0.04 0.09 -0.14 -0.04 7.38 7.33 1wyeE1 PHE 28 HZ -0.05 0.07 -0.01 -0.04 7.32 7.28 1wyeE1 GLU 29 H 0.07 0.84 0.24 -0.55 8.60 9.20 1wyeE1 GLU 29 HA -0.05 0.09 0.80 -0.75 4.29 4.38 1wyeE1 GLU 29 HB2 -0.01 0.02 -0.00 -0.04 2.09 2.05 1wyeE1 GLU 29 HB3 0.00 -0.02 0.08 -0.04 1.99 2.01 1wyeE1 GLU 29 HG2 -0.47 0.06 -0.18 -0.04 2.34 1.71 1wyeE1 GLU 29 HG3 -0.12 -0.00 0.03 -0.04 2.34 2.21 1wyeE1 LYS 30 H -0.27 0.15 0.18 -0.55 8.42 7.92 1wyeE1 LYS 30 HA -0.65 0.43 0.88 -0.75 4.32 4.23 1wyeE1 LYS 30 HB2 -0.58 0.00 0.03 -0.04 1.87 1.28 1wyeE1 LYS 30 HB3 -0.25 -0.01 0.14 -0.04 1.79 1.63 1wyeE1 LYS 30 HG2 -0.30 -0.02 -0.16 -0.04 1.46 0.93 1wyeE1 LYS 30 HG3 -0.54 0.04 -0.28 -0.04 1.46 0.64 1wyeE1 LYS 30 HD2 -0.49 -0.06 -0.10 -0.04 1.69 0.99 1wyeE1 LYS 30 HD3 -0.61 0.01 -0.06 -0.04 1.68 0.98 1wyeE1 LYS 30 HE2 0.08 -0.06 -0.07 -0.04 2.99 2.90 1wyeE1 LYS 30 HE3 0.04 0.02 -0.04 -0.04 2.99 2.97 1wyeE1 HIS 31 H -0.57 0.62 0.40 -0.55 8.41 8.32 1wyeE1 HIS 31 HA -0.51 0.17 0.72 -0.75 4.63 4.25 1wyeE1 HIS 31 HB2 -0.33 -0.12 -0.07 -0.04 3.26 2.71 1wyeE1 HIS 31 HB3 -0.39 0.00 0.06 -0.04 3.20 2.83 1wyeE1 HIS 31 HD2 -0.21 -0.06 -0.29 -0.04 6.97 6.37 1wyeE1 HIS 31 HE1 -0.09 0.06 -0.08 -0.04 7.75 7.59 1wyeE1 VAL 32 H -0.74 0.20 0.15 -0.55 8.24 7.30 1wyeE1 VAL 32 HA -0.25 0.13 0.87 -0.75 4.13 4.13 1wyeE1 VAL 32 HB -1.01 0.01 0.13 -0.04 2.12 1.21 1wyeE1 VAL 32 HG13 0.01 0.01 -0.09 -0.04 0.97 0.87 1wyeE1 VAL 32 HG23 -0.17 0.03 -0.11 -0.04 0.95 0.66 1wyeE1 ALA 33 H -0.05 0.83 0.29 -0.55 8.40 8.92 1wyeE1 ALA 33 HA 0.01 0.14 0.30 -0.75 4.34 4.03 1wyeE1 ALA 33 HB3 0.09 -0.03 -0.01 -0.04 1.41 1.42 1wyeE1 GLY 34 H 0.10 0.11 0.00 -0.55 8.43 8.09 1wyeE1 GLY 34 HA2 0.00 0.03 0.41 -0.51 4.01 3.94 1wyeE1 GLY 34 HA3 0.03 0.25 0.88 -0.51 4.01 4.66 1wyeE1 SER 35 H -0.01 0.19 0.11 -0.55 8.46 8.21 1wyeE1 SER 35 HA 0.10 0.06 0.22 -0.75 4.49 4.11 1wyeE1 SER 35 HB2 0.03 0.01 0.09 -0.04 3.95 4.04 1wyeE1 SER 35 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 1wyeE1 GLU 36 H 0.02 0.10 -0.20 -0.55 8.60 7.97 1wyeE1 GLU 36 HA 0.05 0.14 0.27 -0.75 4.29 4.00 1wyeE1 GLU 36 HB2 0.00 -0.03 -0.20 -0.04 2.09 1.82 1wyeE1 GLU 36 HB3 0.01 0.10 -0.20 -0.04 1.99 1.86 1wyeE1 GLU 36 HG2 -0.02 0.18 -0.12 -0.04 2.34 2.34 1wyeE1 GLU 36 HG3 -0.00 0.05 -0.15 -0.04 2.34 2.20 1wyeE1 ALA 37 H 0.05 0.03 -0.35 -0.55 8.40 7.58 1wyeE1 ALA 37 HA 0.07 0.10 0.27 -0.75 4.34 4.03 1wyeE1 ALA 37 HB3 0.08 0.03 -0.15 -0.04 1.41 1.32 1wyeE1 ASN 38 H 0.09 0.40 -0.42 -0.55 8.53 8.05 1wyeE1 ASN 38 HA 0.07 0.07 0.20 -0.75 4.76 4.34 1wyeE1 ASN 38 HB2 0.08 0.09 0.04 -0.04 2.88 3.05 1wyeE1 ASN 38 HB3 0.01 0.05 -0.10 -0.04 2.79 2.71 1wyeE1 ASN 38 HD21 0.05 -0.16 -0.10 -0.04 7.03 6.78 1wyeE1 ASN 38 HD22 0.05 -0.08 -0.12 -0.04 7.74 7.55 1wyeE1 TYR 39 H 0.23 0.41 -0.13 -0.55 8.29 8.25 1wyeE1 TYR 39 HA -0.04 0.02 0.31 -0.75 4.56 4.10 1wyeE1 TYR 39 HB2 -0.14 -0.07 0.13 -0.04 3.06 2.95 1wyeE1 TYR 39 HB3 -0.26 0.07 -0.15 -0.04 2.98 2.60 1wyeE1 TYR 39 HD2 -0.22 0.18 -0.12 -0.04 7.15 6.94 1wyeE1 TYR 39 HE2 -0.05 -0.03 -0.20 -0.04 6.85 6.53 1wyeE1 CYS 40 H 0.09 0.77 -0.16 -0.55 8.50 8.65 1wyeE1 CYS 40 HA 0.03 0.00 0.29 -0.75 4.58 4.15 1wyeE1 CYS 40 HB2 0.06 0.18 0.08 -0.04 2.97 3.25 1wyeE1 CYS 40 HB3 0.05 -0.02 -0.17 -0.04 2.97 2.80 1wyeE1 VAL 41 H 0.07 0.34 -0.36 -0.55 8.24 7.74 1wyeE1 VAL 41 HA 0.05 0.08 0.30 -0.75 4.13 3.81 1wyeE1 VAL 41 HB 0.09 -0.00 0.07 -0.04 2.12 2.23 1wyeE1 VAL 41 HG13 0.04 0.02 -0.09 -0.04 0.97 0.91 1wyeE1 VAL 41 HG23 0.10 0.01 -0.08 -0.04 0.95 0.94 1wyeE1 ALA 42 H 0.02 0.46 -0.02 -0.55 8.40 8.30 1wyeE1 ALA 42 HA -0.02 0.08 0.36 -0.75 4.34 4.01 1wyeE1 ALA 42 HB3 -0.07 -0.01 -0.02 -0.04 1.41 1.27 1wyeE1 PHE 43 H 0.16 0.43 -0.51 -0.55 8.34 7.87 1wyeE1 PHE 43 HA -0.05 0.11 0.44 -0.75 4.62 4.36 1wyeE1 PHE 43 HB2 -0.03 -0.02 -0.05 -0.04 3.15 3.01 1wyeE1 PHE 43 HB3 -0.03 0.13 -0.02 -0.04 3.06 3.10 1wyeE1 PHE 43 HD2 -0.04 0.02 -0.29 -0.04 7.28 6.93 1wyeE1 PHE 43 HE2 -0.05 0.12 -0.24 -0.04 7.38 7.17 1wyeE1 PHE 43 HZ -0.31 0.00 -0.26 -0.04 7.32 6.71 1wyeE1 ILE 44 H 0.13 0.42 -0.06 -0.55 8.25 8.19 1wyeE1 ILE 44 HA 0.03 0.29 0.58 -0.75 4.18 4.32 1wyeE1 ILE 44 HB 0.09 -0.08 0.06 -0.04 1.89 1.91 1wyeE1 ILE 44 HG12 -0.01 -0.03 -0.04 -0.04 1.49 1.37 1wyeE1 ILE 44 HG13 0.02 0.21 0.20 -0.04 1.21 1.60 1wyeE1 ILE 44 HG23 0.02 0.01 0.09 -0.04 0.93 1.01 1wyeE1 ILE 44 HD13 0.01 -0.04 -0.02 -0.04 0.88 0.79 1wyeE1 LYS 45 H -0.01 0.70 -0.09 -0.55 8.42 8.47 1wyeE1 LYS 45 HA -0.04 -0.01 0.33 -0.75 4.32 3.84 1wyeE1 LYS 45 HB2 -0.04 0.07 -0.01 -0.04 1.87 1.86 1wyeE1 LYS 45 HB3 -0.04 -0.00 -0.07 -0.04 1.79 1.64 1wyeE1 LYS 45 HG2 -0.01 0.08 -0.00 -0.04 1.46 1.48 1wyeE1 LYS 45 HG3 -0.01 -0.04 -0.21 -0.04 1.46 1.16 1wyeE1 LYS 45 HD2 -0.03 -0.10 -0.08 -0.04 1.69 1.44 1wyeE1 LYS 45 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.57 1wyeE1 LYS 45 HE2 -0.04 -0.04 -0.02 -0.04 2.99 2.85 1wyeE1 LYS 45 HE3 -0.01 0.06 -0.04 -0.04 2.99 2.96 1wyeE1 GLN 46 H -0.13 0.31 -0.64 -0.55 8.47 7.47 1wyeE1 GLN 46 HA -0.11 -0.05 0.90 -0.75 4.36 4.35 1wyeE1 GLN 46 HB2 -0.30 0.09 -0.02 -0.04 2.15 1.87 1wyeE1 GLN 46 HB3 -0.25 -0.09 0.08 -0.04 2.02 1.71 1wyeE1 GLN 46 HG2 -0.17 0.31 0.08 -0.04 2.40 2.58 1wyeE1 GLN 46 HG3 -0.22 -0.06 0.04 -0.04 2.39 2.11 1wyeE1 GLN 46 HE21 -0.06 0.34 -0.18 -0.04 6.97 7.03 1wyeE1 GLN 46 HE22 -0.08 0.23 -0.12 -0.04 7.69 7.69 1wyeE1 GLY 47 H -0.09 1.02 0.06 -0.55 8.43 8.87 1wyeE1 GLY 47 HA2 -0.05 -0.01 0.34 -0.51 4.01 3.78 1wyeE1 GLY 47 HA3 -0.07 -0.00 0.43 -0.51 4.01 3.86 1wyeE1 ASN 48 H -0.15 0.22 0.10 -0.55 8.53 8.15 1wyeE1 ASN 48 HA -0.03 0.19 0.80 -0.75 4.76 4.96 1wyeE1 ASN 48 HB2 -0.57 -0.03 -0.03 -0.04 2.88 2.21 1wyeE1 ASN 48 HB3 0.11 0.27 0.18 -0.04 2.79 3.31 1wyeE1 ASN 48 HD21 -0.14 -0.04 -0.14 -0.04 7.03 6.67 1wyeE1 ASN 48 HD22 -0.55 -0.09 -0.08 -0.04 7.74 6.98 1wyeE1 GLU 49 H 0.11 0.56 0.25 -0.55 8.60 8.97 1wyeE1 GLU 49 HA 0.07 0.15 0.73 -0.75 4.29 4.48 1wyeE1 GLU 49 HB2 0.03 0.03 0.04 -0.04 2.09 2.15 1wyeE1 GLU 49 HB3 0.03 -0.06 0.03 -0.04 1.99 1.95 1wyeE1 GLU 49 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 1wyeE1 GLU 49 HG3 0.02 0.04 -0.21 -0.04 2.34 2.15 1wyeE1 CYS 50 H 0.06 0.25 0.26 -0.55 8.50 8.52 1wyeE1 CYS 50 HA -0.06 0.26 0.99 -0.75 4.58 5.02 1wyeE1 CYS 50 HB2 -0.06 -0.05 0.07 -0.04 2.97 2.89 1wyeE1 CYS 50 HB3 0.05 0.07 -0.13 -0.04 2.97 2.92 1wyeE1 GLY 51 H -0.04 0.81 0.50 -0.55 8.43 9.16 1wyeE1 GLY 51 HA2 0.10 0.19 0.92 -0.51 4.01 4.71 1wyeE1 GLY 51 HA3 0.20 -0.00 0.38 -0.51 4.01 4.07 1wyeE1 ILE 52 H 0.09 0.44 0.19 -0.55 8.25 8.42 1wyeE1 ILE 52 HA 0.04 0.23 0.87 -0.75 4.18 4.57 1wyeE1 ILE 52 HB 0.04 0.03 -0.32 -0.04 1.89 1.59 1wyeE1 ILE 52 HG12 0.02 0.09 -0.32 -0.04 1.49 1.24 1wyeE1 ILE 52 HG13 0.02 -0.03 -0.37 -0.04 1.21 0.80 1wyeE1 ILE 52 HG23 0.03 0.00 -0.14 -0.04 0.93 0.79 1wyeE1 ILE 52 HD13 0.02 -0.05 -0.34 -0.04 0.88 0.47 1wyeE1 ILE 53 H 0.04 0.68 0.32 -0.55 8.25 8.73 1wyeE1 ILE 53 HA 0.02 0.29 0.87 -0.75 4.18 4.60 1wyeE1 ILE 53 HB 0.03 -0.05 0.22 -0.04 1.89 2.05 1wyeE1 ILE 53 HG12 0.00 0.16 0.08 -0.04 1.49 1.69 1wyeE1 ILE 53 HG13 0.11 -0.10 -0.20 -0.04 1.21 0.99 1wyeE1 ILE 53 HG23 0.01 0.02 -0.04 -0.04 0.93 0.87 1wyeE1 ILE 53 HD13 0.14 -0.02 -0.03 -0.04 0.88 0.94 1wyeE1 ALA 54 H -0.00 0.34 0.19 -0.55 8.40 8.38 1wyeE1 ALA 54 HA -0.02 0.22 0.86 -0.75 4.34 4.65 1wyeE1 ALA 54 HB3 -0.00 -0.05 -0.03 -0.04 1.41 1.28 1wyeE1 LYS 55 H -0.02 0.21 0.25 -0.55 8.42 8.31 1wyeE1 LYS 55 HA -0.03 0.26 1.11 -0.75 4.32 4.91 1wyeE1 LYS 55 HB2 -0.02 -0.02 -0.12 -0.04 1.87 1.67 1wyeE1 LYS 55 HB3 -0.02 0.08 -0.00 -0.04 1.79 1.81 1wyeE1 LYS 55 HG2 -0.01 -0.03 -0.21 -0.04 1.46 1.16 1wyeE1 LYS 55 HG3 -0.02 -0.06 -0.16 -0.04 1.46 1.18 1wyeE1 LYS 55 HD2 -0.02 -0.01 -0.46 -0.04 1.69 1.16 1wyeE1 LYS 55 HD3 -0.01 -0.07 -0.12 -0.04 1.68 1.44 1wyeE1 LYS 55 HE2 -0.01 -0.05 -0.14 -0.04 2.99 2.75 1wyeE1 LYS 55 HE3 -0.01 -0.03 -0.13 -0.04 2.99 2.78 1wyeE1 VAL 56 H -0.03 0.85 0.40 -0.55 8.24 8.90 1wyeE1 VAL 56 HA 0.01 0.04 0.92 -0.75 4.13 4.34 1wyeE1 VAL 56 HB -0.01 -0.18 0.24 -0.04 2.12 2.14 1wyeE1 VAL 56 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 1wyeE1 VAL 56 HG23 -0.11 0.09 -0.06 -0.04 0.95 0.83 1wyeE1 GLY 57 H 0.04 -0.07 0.21 -0.55 8.43 8.06 1wyeE1 GLY 57 HA2 0.02 0.54 0.75 -0.51 4.01 4.81 1wyeE1 GLY 57 HA3 0.04 -0.17 0.41 -0.51 4.01 3.79 1wyeE1 ASP 58 H 0.03 0.34 0.01 -0.55 8.40 8.24 1wyeE1 ASP 58 HA 0.13 0.15 0.70 -0.75 4.63 4.84 1wyeE1 ASP 58 HB2 0.05 0.01 -0.12 -0.04 2.71 2.61 1wyeE1 ASP 58 HB3 0.05 0.03 0.21 -0.04 2.70 2.95 1wyeE1 ASP 59 H 0.15 0.35 -0.20 -0.55 8.40 8.15 1wyeE1 ASP 59 HA 0.03 0.29 0.71 -0.75 4.63 4.90 1wyeE1 ASP 59 HB2 -0.08 -0.06 0.14 -0.04 2.71 2.67 1wyeE1 ASP 59 HB3 -0.00 0.22 -0.20 -0.04 2.70 2.68 1wyeE1 GLU 60 H -0.11 0.23 0.14 -0.55 8.60 8.31 1wyeE1 GLU 60 HA 0.06 0.15 0.49 -0.75 4.29 4.24 1wyeE1 GLU 60 HB2 -0.28 -0.02 0.16 -0.04 2.09 1.91 1wyeE1 GLU 60 HB3 -0.03 0.07 0.03 -0.04 1.99 2.02 1wyeE1 GLU 60 HG2 -0.07 -0.03 0.06 -0.04 2.34 2.26 1wyeE1 GLU 60 HG3 -0.08 0.07 0.04 -0.04 2.34 2.33 1wyeE1 PHE 61 H -0.18 0.10 -0.05 -0.55 8.34 7.66 1wyeE1 PHE 61 HA 0.04 0.15 0.43 -0.75 4.62 4.48 1wyeE1 PHE 61 HB2 0.05 -0.06 0.11 -0.04 3.15 3.21 1wyeE1 PHE 61 HB3 0.04 0.04 0.03 -0.04 3.06 3.13 1wyeE1 PHE 61 HD2 0.06 0.04 -0.09 -0.04 7.28 7.25 1wyeE1 PHE 61 HE2 0.07 0.05 -0.04 -0.04 7.38 7.42 1wyeE1 PHE 61 HZ 0.14 0.06 -0.03 -0.04 7.32 7.46 1wyeE1 GLY 62 H 0.15 0.03 -0.32 -0.55 8.43 7.75 1wyeE1 GLY 62 HA2 0.06 -0.01 0.39 -0.51 4.01 3.94 1wyeE1 GLY 62 HA3 0.03 0.25 0.37 -0.51 4.01 4.15 1wyeE1 TYR 63 H 0.24 0.44 -0.01 -0.55 8.29 8.41 1wyeE1 TYR 63 HA 0.05 0.02 0.50 -0.75 4.56 4.37 1wyeE1 TYR 63 HB2 0.03 0.11 0.15 -0.04 3.06 3.32 1wyeE1 TYR 63 HB3 0.04 0.02 0.01 -0.04 2.98 3.01 1wyeE1 TYR 63 HD2 0.02 0.05 0.04 -0.04 7.15 7.22 1wyeE1 TYR 63 HE2 0.01 0.01 -0.03 -0.04 6.85 6.79 1wyeE1 ASN 64 H 0.20 0.47 -0.35 -0.55 8.53 8.30 1wyeE1 ASN 64 HA 0.15 0.03 0.47 -0.75 4.76 4.66 1wyeE1 ASN 64 HB2 0.19 0.12 0.12 -0.04 2.88 3.26 1wyeE1 ASN 64 HB3 0.10 0.09 0.12 -0.04 2.79 3.06 1wyeE1 ASN 64 HD21 0.03 0.00 -0.05 -0.04 7.03 6.98 1wyeE1 ASN 64 HD22 0.13 -0.03 0.03 -0.04 7.74 7.83 1wyeE1 ALA 65 H 0.08 0.43 -0.08 -0.55 8.40 8.28 1wyeE1 ALA 65 HA 0.09 -0.04 0.39 -0.75 4.34 4.02 1wyeE1 ALA 65 HB3 0.03 0.02 0.08 -0.04 1.41 1.51 1wyeE1 ILE 66 H 0.02 0.44 -0.09 -0.55 8.25 8.07 1wyeE1 ILE 66 HA 0.02 -0.00 0.28 -0.75 4.18 3.73 1wyeE1 ILE 66 HB -0.06 0.02 0.16 -0.04 1.89 1.97 1wyeE1 ILE 66 HG12 -0.08 -0.01 -0.01 -0.04 1.49 1.35 1wyeE1 ILE 66 HG13 -0.13 0.10 0.03 -0.04 1.21 1.18 1wyeE1 ILE 66 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 1wyeE1 ILE 66 HD13 -0.35 -0.01 -0.09 -0.04 0.88 0.39 1wyeE1 GLU 67 H 0.12 0.72 0.01 -0.55 8.60 8.89 1wyeE1 GLU 67 HA 0.07 0.00 0.37 -0.75 4.29 3.98 1wyeE1 GLU 67 HB2 0.16 0.11 0.17 -0.04 2.09 2.48 1wyeE1 GLU 67 HB3 0.12 -0.02 0.02 -0.04 1.99 2.06 1wyeE1 GLU 67 HG2 0.10 -0.02 0.04 -0.04 2.34 2.42 1wyeE1 GLU 67 HG3 0.17 -0.01 0.07 -0.04 2.34 2.53 1wyeE1 TRP 68 H 0.29 0.53 -0.24 -0.55 7.97 8.00 1wyeE1 TRP 68 HA 0.01 0.03 0.22 -0.75 4.62 4.13 1wyeE1 TRP 68 HB2 0.01 -0.01 0.10 -0.04 3.23 3.29 1wyeE1 TRP 68 HB3 0.01 0.05 0.17 -0.04 3.23 3.42 1wyeE1 TRP 68 HD1 0.01 -0.01 -0.22 -0.04 7.22 6.96 1wyeE1 TRP 68 HE1 0.01 -0.01 -0.11 -0.04 10.20 10.04 1wyeE1 TRP 68 HE3 0.01 0.01 -0.00 -0.04 7.59 7.57 1wyeE1 TRP 68 HZ2 0.01 -0.03 -0.11 -0.04 7.44 7.26 1wyeE1 TRP 68 HZ3 0.02 0.03 -0.00 -0.04 7.13 7.13 1wyeE1 TRP 68 HH2 0.02 0.04 -0.01 -0.04 7.19 7.20 1wyeE1 LEU 69 H 0.24 0.55 0.03 -0.55 8.37 8.65 1wyeE1 LEU 69 HA 0.02 0.01 0.42 -0.75 4.35 4.05 1wyeE1 LEU 69 HB2 0.08 0.10 0.05 -0.04 1.64 1.83 1wyeE1 LEU 69 HB3 0.07 -0.03 -0.06 -0.04 1.64 1.57 1wyeE1 LEU 69 HG 0.27 0.05 0.06 -0.04 1.64 1.98 1wyeE1 LEU 69 HD13 0.09 -0.03 -0.12 -0.04 0.93 0.82 1wyeE1 LEU 69 HD23 0.21 -0.02 -0.10 -0.04 0.89 0.94 1wyeE1 ARG 70 H 0.02 0.62 -0.20 -0.55 8.46 8.35 1wyeE1 ARG 70 HA -0.02 0.14 0.42 -0.75 4.34 4.13 1wyeE1 ARG 70 HB2 0.01 -0.04 0.08 -0.04 1.90 1.90 1wyeE1 ARG 70 HB3 0.00 0.07 0.11 -0.04 1.80 1.94 1wyeE1 ARG 70 HG2 -0.01 0.03 -0.03 -0.04 1.67 1.61 1wyeE1 ARG 70 HG3 -0.00 -0.08 0.02 -0.04 1.67 1.57 1wyeE1 ARG 70 HD2 -0.00 0.03 -0.10 -0.04 3.22 3.11 1wyeE1 ARG 70 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 1wyeE1 GLY 71 H -0.10 0.63 -0.07 -0.55 8.43 8.34 1wyeE1 GLY 71 HA2 -0.11 -0.00 0.49 -0.51 4.01 3.87 1wyeE1 GLY 71 HA3 -0.21 0.00 0.31 -0.51 4.01 3.60 1wyeE1 GLN 72 H -0.25 0.28 -0.42 -0.55 8.47 7.53 1wyeE1 GLN 72 HA -0.24 0.05 0.43 -0.75 4.36 3.86 1wyeE1 GLN 72 HB2 -0.14 0.09 0.17 -0.04 2.15 2.23 1wyeE1 GLN 72 HB3 -0.09 -0.05 -0.01 -0.04 2.02 1.83 1wyeE1 GLN 72 HG2 -0.76 0.12 -0.04 -0.04 2.40 1.68 1wyeE1 GLN 72 HG3 -0.10 -0.12 -0.05 -0.04 2.39 2.08 1wyeE1 GLN 72 HE21 -0.46 0.01 -0.07 -0.04 6.97 6.41 1wyeE1 GLN 72 HE22 -1.30 -0.02 -0.09 -0.04 7.69 6.24 1wyeE1 GLY 73 H -0.08 0.34 -0.30 -0.55 8.43 7.84 1wyeE1 GLY 73 HA2 -0.03 0.03 0.24 -0.51 4.01 3.75 1wyeE1 GLY 73 HA3 -0.03 0.14 0.72 -0.51 4.01 4.34 1wyeE1 VAL 74 H -0.02 0.25 -0.01 -0.55 8.24 7.91 1wyeE1 VAL 74 HA 0.03 0.15 0.47 -0.75 4.13 4.03 1wyeE1 VAL 74 HB 0.03 -0.09 -0.20 -0.04 2.12 1.81 1wyeE1 VAL 74 HG13 0.05 0.02 -0.28 -0.04 0.97 0.72 1wyeE1 VAL 74 HG23 0.03 0.02 -0.12 -0.04 0.95 0.84 1wyeE1 ASP 75 H 0.06 0.71 0.45 -0.55 8.40 9.07 1wyeE1 ASP 75 HA 0.05 0.03 0.65 -0.75 4.63 4.61 1wyeE1 ASP 75 HB2 0.11 0.16 0.19 -0.04 2.71 3.12 1wyeE1 ASP 75 HB3 0.17 -0.12 0.29 -0.04 2.70 3.01 1wyeE1 VAL 76 H 0.02 0.21 0.22 -0.55 8.24 8.15 1wyeE1 VAL 76 HA 0.02 0.20 0.88 -0.75 4.13 4.48 1wyeE1 VAL 76 HB -0.01 -0.07 0.15 -0.04 2.12 2.14 1wyeE1 VAL 76 HG13 0.02 0.06 -0.20 -0.04 0.97 0.81 1wyeE1 VAL 76 HG23 -0.00 0.04 -0.04 -0.04 0.95 0.91 1wyeE1 SER 77 H 0.00 0.07 0.02 -0.55 8.46 8.01 1wyeE1 SER 77 HA -0.12 0.13 0.48 -0.75 4.49 4.23 1wyeE1 SER 77 HB2 -0.16 0.04 0.14 -0.04 3.95 3.93 1wyeE1 SER 77 HB3 -0.05 -0.01 0.13 -0.04 3.93 3.96 1wyeE1 HIS 78 H -0.04 0.06 -0.42 -0.55 8.41 7.47 1wyeE1 HIS 78 HA -0.18 0.29 1.01 -0.75 4.63 4.99 1wyeE1 HIS 78 HB2 -0.50 0.00 0.03 -0.04 3.26 2.76 1wyeE1 HIS 78 HB3 -0.33 0.02 0.22 -0.04 3.20 3.06 1wyeE1 HIS 78 HD2 -0.57 -0.08 -0.18 -0.04 6.97 6.10 1wyeE1 HIS 78 HE1 -0.10 -0.04 -0.04 -0.04 7.75 7.53 1wyeE1 MET 79 H -0.07 0.33 -0.21 -0.55 8.47 7.97 1wyeE1 MET 79 HA -0.03 0.12 0.98 -0.75 4.52 4.84 1wyeE1 MET 79 HB2 -0.05 0.16 0.14 -0.04 2.15 2.35 1wyeE1 MET 79 HB3 -0.05 -0.07 0.07 -0.04 2.03 1.94 1wyeE1 MET 79 HG2 -0.01 -0.12 0.06 -0.04 2.63 2.52 1wyeE1 MET 79 HG3 -0.01 0.14 0.04 -0.04 2.56 2.69 1wyeE1 MET 79 HE3 -0.02 -0.04 -0.12 -0.04 2.10 1.88 1wyeE1 LYS 80 H -0.04 0.47 0.46 -0.55 8.42 8.76 1wyeE1 LYS 80 HA -0.05 0.20 0.91 -0.75 4.32 4.64 1wyeE1 LYS 80 HB2 -0.02 -0.07 0.06 -0.04 1.87 1.79 1wyeE1 LYS 80 HB3 -0.02 -0.02 -0.05 -0.04 1.79 1.66 1wyeE1 LYS 80 HG2 -0.03 0.09 -0.36 -0.04 1.46 1.12 1wyeE1 LYS 80 HG3 -0.02 -0.05 -0.07 -0.04 1.46 1.28 1wyeE1 LYS 80 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.53 1wyeE1 LYS 80 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 1wyeE1 LYS 80 HE2 -0.05 0.14 -0.15 -0.04 2.99 2.88 1wyeE1 LYS 80 HE3 -0.02 0.06 -0.08 -0.04 2.99 2.91 1wyeE1 ILE 81 H -0.04 0.26 0.08 -0.55 8.25 8.01 1wyeE1 ILE 81 HA -0.05 0.23 0.83 -0.75 4.18 4.44 1wyeE1 ILE 81 HB -0.03 0.02 0.13 -0.04 1.89 1.98 1wyeE1 ILE 81 HG12 -0.17 0.01 -0.26 -0.04 1.49 1.03 1wyeE1 ILE 81 HG13 -0.11 0.04 -0.21 -0.04 1.21 0.89 1wyeE1 ILE 81 HG23 0.01 0.01 -0.26 -0.04 0.93 0.64 1wyeE1 ILE 81 HD13 -0.31 0.00 -0.08 -0.04 0.88 0.45 1wyeE1 ASP 82 H -0.01 0.63 0.17 -0.55 8.40 8.64 1wyeE1 ASP 82 HA -0.00 0.20 0.76 -0.75 4.63 4.83 1wyeE1 ASP 82 HB2 -0.01 0.05 0.00 -0.04 2.71 2.71 1wyeE1 ASP 82 HB3 0.00 -0.04 0.15 -0.04 2.70 2.77 1wyeE1 PRO 83 HA 0.02 -0.03 0.52 -0.51 4.44 4.43 1wyeE1 PRO 83 HB2 0.01 0.05 0.08 -0.04 2.28 2.38 1wyeE1 PRO 83 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1wyeE1 PRO 83 HG2 0.01 0.03 0.01 -0.04 2.03 2.04 1wyeE1 PRO 83 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 1wyeE1 PRO 83 HD2 0.00 0.07 0.26 -0.04 3.68 3.97 1wyeE1 PRO 83 HD3 0.01 0.38 0.29 -0.04 3.65 4.29 1wyeE1 SER 84 H 0.01 0.08 -0.31 -0.55 8.46 7.68 1wyeE1 SER 84 HA 0.01 0.26 0.96 -0.75 4.49 4.96 1wyeE1 SER 84 HB2 0.00 0.02 0.13 -0.04 3.95 4.07 1wyeE1 SER 84 HB3 0.00 0.01 -0.07 -0.04 3.93 3.83 1wyeE1 ALA 85 H 0.01 0.20 -0.10 -0.55 8.40 7.96 1wyeE1 ALA 85 HA 0.02 0.23 0.57 -0.75 4.34 4.41 1wyeE1 ALA 85 HB3 0.01 0.02 -0.05 -0.04 1.41 1.35 1wyeE1 PRO 86 HA 0.05 -0.02 0.46 -0.51 4.44 4.42 1wyeE1 PRO 86 HB2 0.09 0.14 -0.01 -0.04 2.28 2.47 1wyeE1 PRO 86 HB3 0.04 0.04 0.07 -0.04 2.02 2.13 1wyeE1 PRO 86 HG2 0.07 0.02 -0.05 -0.04 2.03 2.03 1wyeE1 PRO 86 HG3 0.06 0.09 0.02 -0.04 2.03 2.15 1wyeE1 PRO 86 HD2 0.04 0.19 0.12 -0.04 3.68 3.98 1wyeE1 PRO 86 HD3 0.03 0.22 0.10 -0.04 3.65 3.96 1wyeE1 THR 87 H 0.10 0.03 0.22 -0.55 8.28 8.07 1wyeE1 THR 87 HA 0.07 0.00 0.72 -0.75 4.39 4.43 1wyeE1 THR 87 HB 0.24 -0.01 0.11 -0.04 4.32 4.63 1wyeE1 THR 87 HG23 0.10 0.10 -0.05 -0.04 1.22 1.32 1wyeE1 GLY 88 H 0.07 0.02 0.30 -0.55 8.43 8.27 1wyeE1 GLY 88 HA2 0.13 0.22 0.67 -0.51 4.01 4.52 1wyeE1 GLY 88 HA3 0.08 -0.03 0.44 -0.51 4.01 3.99 1wyeE1 ILE 89 H 0.21 0.51 0.32 -0.55 8.25 8.74 1wyeE1 ILE 89 HA 0.17 0.09 0.93 -0.75 4.18 4.61 1wyeE1 ILE 89 HB 0.12 0.11 0.17 -0.04 1.89 2.24 1wyeE1 ILE 89 HG12 0.21 0.00 0.04 -0.04 1.49 1.70 1wyeE1 ILE 89 HG13 -0.14 0.00 -0.11 -0.04 1.21 0.92 1wyeE1 ILE 89 HG23 0.14 0.01 -0.15 -0.04 0.93 0.89 1wyeE1 ILE 89 HD13 -0.02 0.00 0.00 -0.04 0.88 0.82 1wyeE1 PHE 90 H -0.06 0.55 0.32 -0.55 8.34 8.60 1wyeE1 PHE 90 HA 0.20 0.15 0.35 -0.75 4.62 4.57 1wyeE1 PHE 90 HB2 -0.06 -0.04 -0.14 -0.04 3.15 2.86 1wyeE1 PHE 90 HB3 0.31 0.04 -0.04 -0.04 3.06 3.33 1wyeE1 PHE 90 HD2 -0.02 0.00 -0.39 -0.04 7.28 6.83 1wyeE1 PHE 90 HE2 -0.01 -0.01 -0.32 -0.04 7.38 6.99 1wyeE1 PHE 90 HZ -0.01 -0.05 -0.20 -0.04 7.32 7.02 1wyeE1 PHE 91 H 0.42 0.58 0.34 -0.55 8.34 9.12 1wyeE1 PHE 91 HA -0.01 0.33 1.17 -0.75 4.62 5.36 1wyeE1 PHE 91 HB2 0.07 -0.04 0.15 -0.04 3.15 3.29 1wyeE1 PHE 91 HB3 0.09 0.08 0.04 -0.04 3.06 3.24 1wyeE1 PHE 91 HD2 -0.25 0.08 -0.04 -0.04 7.28 7.03 1wyeE1 PHE 91 HE2 -0.77 0.00 -0.08 -0.04 7.38 6.49 1wyeE1 PHE 91 HZ -0.73 0.00 -0.06 -0.04 7.32 6.49 1wyeE1 ILE 92 H 0.09 0.57 0.29 -0.55 8.25 8.65 1wyeE1 ILE 92 HA 0.14 0.42 1.19 -0.75 4.18 5.18 1wyeE1 ILE 92 HB 0.04 -0.05 0.19 -0.04 1.89 2.03 1wyeE1 ILE 92 HG12 0.20 -0.02 -0.22 -0.04 1.49 1.40 1wyeE1 ILE 92 HG13 -0.16 -0.00 -0.17 -0.04 1.21 0.84 1wyeE1 ILE 92 HG23 0.06 -0.01 -0.24 -0.04 0.93 0.70 1wyeE1 ILE 92 HD13 0.06 -0.01 -0.13 -0.04 0.88 0.75 1wyeE1 GLN 93 H 0.12 0.49 0.27 -0.55 8.47 8.81 1wyeE1 GLN 93 HA 0.07 0.19 0.92 -0.75 4.36 4.79 1wyeE1 GLN 93 HB2 0.11 -0.05 0.13 -0.04 2.15 2.31 1wyeE1 GLN 93 HB3 0.10 -0.05 0.19 -0.04 2.02 2.23 1wyeE1 GLN 93 HG2 0.12 0.05 -0.14 -0.04 2.40 2.38 1wyeE1 GLN 93 HG3 0.06 0.18 0.14 -0.04 2.39 2.73 1wyeE1 GLN 93 HE21 0.19 -0.09 -0.02 -0.04 6.97 7.01 1wyeE1 GLN 93 HE22 0.23 0.64 0.05 -0.04 7.69 8.57 1wyeE1 ARG 94 H -0.03 0.33 0.16 -0.55 8.46 8.37 1wyeE1 ARG 94 HA -0.03 0.07 0.93 -0.75 4.34 4.55 1wyeE1 ARG 94 HB2 -0.30 0.04 0.05 -0.04 1.90 1.66 1wyeE1 ARG 94 HB3 -0.68 0.14 0.02 -0.04 1.80 1.24 1wyeE1 ARG 94 HG2 -0.06 -0.14 -0.11 -0.04 1.67 1.32 1wyeE1 ARG 94 HG3 -0.06 -0.03 -0.17 -0.04 1.67 1.36 1wyeE1 ARG 94 HD2 -0.15 0.31 -0.02 -0.04 3.22 3.32 1wyeE1 ARG 94 HD3 -0.06 -0.14 -0.06 -0.04 3.22 2.92 1wyeE1 HIS 95 H 0.18 0.96 0.39 -0.55 8.41 9.40 1wyeE1 HIS 95 HA 0.05 0.15 0.41 -0.75 4.63 4.49 1wyeE1 HIS 95 HB2 0.07 0.08 -0.03 -0.04 3.26 3.34 1wyeE1 HIS 95 HB3 0.05 -0.09 0.22 -0.04 3.20 3.34 1wyeE1 HIS 95 HD2 0.04 0.12 -0.07 -0.04 6.97 7.01 1wyeE1 HIS 95 HE1 0.02 0.16 0.12 -0.04 7.75 8.00 1wyeE1 TYR 96 H 0.19 0.19 -0.47 -0.55 8.29 7.65 1wyeE1 TYR 96 HA 0.06 0.14 0.63 -0.75 4.56 4.64 1wyeE1 TYR 96 HB2 0.05 0.02 -0.19 -0.04 3.06 2.90 1wyeE1 TYR 96 HB3 0.04 0.01 -0.22 -0.04 2.98 2.76 1wyeE1 TYR 96 HD2 0.04 0.02 -0.26 -0.04 7.15 6.91 1wyeE1 TYR 96 HE2 0.03 0.00 -0.02 -0.04 6.85 6.83 1wyeE1 PRO 97 HA -1.05 0.10 0.31 -0.51 4.44 3.28 1wyeE1 PRO 97 HB2 -0.29 0.06 0.04 -0.04 2.28 2.05 1wyeE1 PRO 97 HB3 -0.67 0.03 0.08 -0.04 2.02 1.41 1wyeE1 PRO 97 HG2 -0.09 0.03 -0.01 -0.04 2.03 1.92 1wyeE1 PRO 97 HG3 -0.07 0.03 0.05 -0.04 2.03 1.99 1wyeE1 PRO 97 HD2 -0.01 0.03 0.05 -0.04 3.68 3.71 1wyeE1 PRO 97 HD3 0.06 0.14 0.45 -0.04 3.65 4.26 1wyeE1 VAL 98 H -0.03 0.12 -0.28 -0.55 8.24 7.50 1wyeE1 VAL 98 HA -0.04 0.24 0.84 -0.75 4.13 4.41 1wyeE1 VAL 98 HB 0.02 -0.09 -0.00 -0.04 2.12 2.01 1wyeE1 VAL 98 HG13 0.01 0.06 -0.08 -0.04 0.97 0.91 1wyeE1 VAL 98 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.78 1wyeE1 PRO 99 HA 0.02 0.08 0.55 -0.51 4.44 4.59 1wyeE1 PRO 99 HB2 -0.04 0.01 0.00 -0.04 2.28 2.21 1wyeE1 PRO 99 HB3 -0.05 0.04 0.12 -0.04 2.02 2.10 1wyeE1 PRO 99 HG2 -0.02 0.02 0.09 -0.04 2.03 2.09 1wyeE1 PRO 99 HG3 -0.00 0.09 0.09 -0.04 2.03 2.17 1wyeE1 PRO 99 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 1wyeE1 PRO 99 HD3 -0.04 0.31 0.16 -0.04 3.65 4.05 1wyeE1 LEU 100 H -0.40 0.18 0.22 -0.55 8.37 7.82 1wyeE1 LEU 100 HA -0.30 0.08 0.34 -0.75 4.35 3.72 1wyeE1 LEU 100 HB2 -0.03 0.23 -0.01 -0.04 1.64 1.79 1wyeE1 LEU 100 HB3 -0.04 -0.03 0.15 -0.04 1.64 1.68 1wyeE1 LEU 100 HG -0.09 -0.08 -0.26 -0.04 1.64 1.16 1wyeE1 LEU 100 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.83 1wyeE1 LEU 100 HD23 -0.12 0.02 0.05 -0.04 0.89 0.80 1wyeE1 LYS 101 H 0.12 0.28 -0.53 -0.55 8.42 7.73 1wyeE1 LYS 101 HA 0.10 0.13 0.96 -0.75 4.32 4.75 1wyeE1 LYS 101 HB2 0.07 0.12 -0.07 -0.04 1.87 1.94 1wyeE1 LYS 101 HB3 0.07 -0.02 0.01 -0.04 1.79 1.81 1wyeE1 LYS 101 HG2 0.05 0.08 -0.23 -0.04 1.46 1.32 1wyeE1 LYS 101 HG3 0.03 0.08 -0.13 -0.04 1.46 1.39 1wyeE1 LYS 101 HD2 0.05 -0.03 0.03 -0.04 1.69 1.70 1wyeE1 LYS 101 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.65 1wyeE1 LYS 101 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1wyeE1 LYS 101 HE3 0.03 0.02 -0.05 -0.04 2.99 2.95 1wyeE1 SER 102 H 0.09 0.16 0.21 -0.55 8.46 8.37 1wyeE1 SER 102 HA 0.08 0.28 1.17 -0.75 4.49 5.26 1wyeE1 SER 102 HB2 0.07 -0.11 0.00 -0.04 3.95 3.87 1wyeE1 SER 102 HB3 0.06 0.04 -0.04 -0.04 3.93 3.95 1wyeE1 GLU 103 H 0.07 0.79 0.37 -0.55 8.60 9.29 1wyeE1 GLU 103 HA 0.05 0.09 1.00 -0.75 4.29 4.68 1wyeE1 GLU 103 HB2 0.07 0.02 0.13 -0.04 2.09 2.26 1wyeE1 GLU 103 HB3 0.05 0.03 0.04 -0.04 1.99 2.07 1wyeE1 GLU 103 HG2 0.05 -0.02 -0.03 -0.04 2.34 2.30 1wyeE1 GLU 103 HG3 0.07 -0.04 -0.47 -0.04 2.34 1.85 1wyeE1 SER 104 H -0.02 0.11 0.17 -0.55 8.46 8.17 1wyeE1 SER 104 HA 0.10 0.32 0.94 -0.75 4.49 5.09 1wyeE1 SER 104 HB2 -0.29 -0.04 0.11 -0.04 3.95 3.70 1wyeE1 SER 104 HB3 -0.98 -0.01 -0.07 -0.04 3.93 2.82 1wyeE1 ILE 105 H 0.14 0.64 0.33 -0.55 8.25 8.80 1wyeE1 ILE 105 HA -0.00 0.14 0.89 -0.75 4.18 4.45 1wyeE1 ILE 105 HB 0.26 -0.05 0.24 -0.04 1.89 2.30 1wyeE1 ILE 105 HG12 0.07 0.02 -0.02 -0.04 1.49 1.51 1wyeE1 ILE 105 HG13 0.05 0.07 -0.39 -0.04 1.21 0.91 1wyeE1 ILE 105 HG23 0.13 0.02 -0.04 -0.04 0.93 0.99 1wyeE1 ILE 105 HD13 0.12 0.05 -0.07 -0.04 0.88 0.94 1wyeE1 TYR 106 H 0.10 0.19 0.11 -0.55 8.29 8.13 1wyeE1 TYR 106 HA 0.27 0.09 0.40 -0.75 4.56 4.56 1wyeE1 TYR 106 HB2 -0.00 0.05 0.12 -0.04 3.06 3.18 1wyeE1 TYR 106 HB3 0.02 -0.02 0.00 -0.04 2.98 2.95 1wyeE1 TYR 106 HD2 -0.04 0.09 -0.09 -0.04 7.15 7.06 1wyeE1 TYR 106 HE2 -0.41 -0.04 -0.10 -0.04 6.85 6.25 1wyeE1 TYR 107 H 0.44 0.63 0.15 -0.55 8.29 8.97 1wyeE1 TYR 107 HA 0.13 0.14 0.72 -0.75 4.56 4.79 1wyeE1 TYR 107 HB2 0.20 -0.04 0.10 -0.04 3.06 3.28 1wyeE1 TYR 107 HB3 0.13 0.01 0.17 -0.04 2.98 3.25 1wyeE1 TYR 107 HD2 0.20 -0.00 -0.14 -0.04 7.15 7.16 1wyeE1 TYR 107 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.72 1wyeE1 ARG 108 H 0.07 0.05 0.02 -0.55 8.46 8.04 1wyeE1 ARG 108 HA 0.09 0.16 0.98 -0.75 4.34 4.82 1wyeE1 ARG 108 HB2 -0.03 -0.05 0.07 -0.04 1.90 1.85 1wyeE1 ARG 108 HB3 0.09 0.07 -0.15 -0.04 1.80 1.77 1wyeE1 ARG 108 HG2 0.02 -0.08 -0.08 -0.04 1.67 1.50 1wyeE1 ARG 108 HG3 -0.08 0.09 -0.14 -0.04 1.67 1.49 1wyeE1 ARG 108 HD2 -0.87 -0.05 -0.08 -0.04 3.22 2.19 1wyeE1 ARG 108 HD3 -0.38 0.10 -0.07 -0.04 3.22 2.83 1wyeE1 LYS 109 H 0.00 -0.01 0.14 -0.55 8.42 8.00 1wyeE1 LYS 109 HA -0.03 0.08 0.59 -0.75 4.32 4.20 1wyeE1 LYS 109 HB2 -0.02 -0.05 0.20 -0.04 1.87 1.96 1wyeE1 LYS 109 HB3 -0.01 0.06 0.03 -0.04 1.79 1.84 1wyeE1 LYS 109 HG2 -0.02 0.03 0.07 -0.04 1.46 1.50 1wyeE1 LYS 109 HG3 -0.03 0.01 0.14 -0.04 1.46 1.55 1wyeE1 LYS 109 HD2 -0.04 -0.10 0.09 -0.04 1.69 1.60 1wyeE1 LYS 109 HD3 -0.03 0.02 0.08 -0.04 1.68 1.71 1wyeE1 LYS 109 HE2 -0.03 -0.02 0.09 -0.04 2.99 3.00 1wyeE1 LYS 109 HE3 -0.06 0.07 0.12 -0.04 2.99 3.08 1wyeE1 GLY 110 H -0.02 0.16 0.24 -0.55 8.43 8.26 1wyeE1 GLY 110 HA2 -0.01 0.03 0.33 -0.51 4.01 3.84 1wyeE1 GLY 110 HA3 0.00 0.10 0.44 -0.51 4.01 4.05 1wyeE1 SER 111 H 0.00 0.33 -0.26 -0.55 8.46 7.99 1wyeE1 SER 111 HA 0.03 0.20 0.27 -0.75 4.49 4.24 1wyeE1 SER 111 HB2 0.05 0.06 0.15 -0.04 3.95 4.17 1wyeE1 SER 111 HB3 0.03 0.32 0.18 -0.04 3.93 4.42 1wyeE1 ALA 112 H 0.03 0.62 -0.06 -0.55 8.40 8.44 1wyeE1 ALA 112 HA 0.00 0.09 0.32 -0.75 4.34 4.00 1wyeE1 ALA 112 HB3 0.01 0.06 -0.29 -0.04 1.41 1.15 1wyeE1 GLY 113 H 0.01 -0.03 -0.32 -0.55 8.43 7.54 1wyeE1 GLY 113 HA2 -0.02 0.22 0.46 -0.51 4.01 4.16 1wyeE1 GLY 113 HA3 -0.02 -0.06 0.38 -0.51 4.01 3.81 1wyeE1 SER 114 H -0.03 0.12 -0.19 -0.55 8.46 7.81 1wyeE1 SER 114 HA -0.07 0.03 0.54 -0.75 4.49 4.24 1wyeE1 SER 114 HB2 -0.06 0.03 0.04 -0.04 3.95 3.92 1wyeE1 SER 114 HB3 -0.06 -0.05 0.12 -0.04 3.93 3.91 1wyeE1 LYS 115 H -0.02 0.35 -0.72 -0.55 8.42 7.47 1wyeE1 LYS 115 HA -0.02 0.10 0.65 -0.75 4.32 4.30 1wyeE1 LYS 115 HB2 -0.01 0.08 0.04 -0.04 1.87 1.93 1wyeE1 LYS 115 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.75 1wyeE1 LYS 115 HG2 -0.02 -0.04 -0.24 -0.04 1.46 1.12 1wyeE1 LYS 115 HG3 -0.01 0.16 -0.25 -0.04 1.46 1.32 1wyeE1 LYS 115 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 1wyeE1 LYS 115 HD3 -0.01 0.03 -0.10 -0.04 1.68 1.57 1wyeE1 LYS 115 HE2 -0.00 -0.02 -0.13 -0.04 2.99 2.79 1wyeE1 LYS 115 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.86 1wyeE1 LEU 116 H -0.03 0.23 -0.37 -0.55 8.37 7.65 1wyeE1 LEU 116 HA -0.02 0.01 0.48 -0.75 4.35 4.06 1wyeE1 LEU 116 HB2 -0.04 0.19 0.09 -0.04 1.64 1.85 1wyeE1 LEU 116 HB3 -0.04 -0.08 -0.16 -0.04 1.64 1.32 1wyeE1 LEU 116 HG -0.03 -0.04 0.04 -0.04 1.64 1.57 1wyeE1 LEU 116 HD13 -0.04 -0.00 -0.09 -0.04 0.93 0.76 1wyeE1 LEU 116 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.74 1wyeE1 SER 117 H -0.02 0.21 0.13 -0.55 8.46 8.23 1wyeE1 SER 117 HA -0.02 0.30 0.61 -0.75 4.49 4.62 1wyeE1 SER 117 HB2 -0.01 0.02 0.06 -0.04 3.95 3.98 1wyeE1 SER 117 HB3 -0.02 0.17 -0.28 -0.04 3.93 3.77 1wyeE1 PRO 118 HA 0.01 0.10 0.41 -0.51 4.44 4.44 1wyeE1 PRO 118 HB2 0.01 0.06 -0.06 -0.04 2.28 2.25 1wyeE1 PRO 118 HB3 0.02 0.10 0.06 -0.04 2.02 2.16 1wyeE1 PRO 118 HG2 0.00 0.03 0.04 -0.04 2.03 2.05 1wyeE1 PRO 118 HG3 0.00 0.09 -0.04 -0.04 2.03 2.05 1wyeE1 PRO 118 HD2 -0.01 0.07 0.21 -0.04 3.68 3.91 1wyeE1 PRO 118 HD3 -0.01 0.21 0.04 -0.04 3.65 3.85 1wyeE1 GLU 119 H 0.00 0.07 -0.39 -0.55 8.60 7.74 1wyeE1 GLU 119 HA 0.01 0.13 0.39 -0.75 4.29 4.06 1wyeE1 GLU 119 HB2 0.00 0.04 -0.05 -0.04 2.09 2.03 1wyeE1 GLU 119 HB3 0.00 0.02 0.06 -0.04 1.99 2.04 1wyeE1 GLU 119 HG2 -0.00 -0.05 -0.06 -0.04 2.34 2.19 1wyeE1 GLU 119 HG3 -0.00 0.03 -0.03 -0.04 2.34 2.30 1wyeE1 ASP 120 H 0.00 0.52 -0.37 -0.55 8.40 8.00 1wyeE1 ASP 120 HA 0.00 0.11 0.47 -0.75 4.63 4.46 1wyeE1 ASP 120 HB2 -0.01 0.10 0.06 -0.04 2.71 2.82 1wyeE1 ASP 120 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 1wyeE1 VAL 121 H 0.01 0.46 -0.45 -0.55 8.24 7.72 1wyeE1 VAL 121 HA 0.03 0.16 1.01 -0.75 4.13 4.58 1wyeE1 VAL 121 HB 0.02 0.01 -0.02 -0.04 2.12 2.09 1wyeE1 VAL 121 HG13 0.01 0.04 -0.05 -0.04 0.97 0.93 1wyeE1 VAL 121 HG23 0.03 0.00 -0.23 -0.04 0.95 0.72 1wyeE1 ASP 122 H 0.05 0.18 0.05 -0.55 8.40 8.14 1wyeE1 ASP 122 HA 0.05 0.12 0.56 -0.75 4.63 4.60 1wyeE1 ASP 122 HB2 0.07 0.13 0.04 -0.04 2.71 2.91 1wyeE1 ASP 122 HB3 0.08 0.02 0.14 -0.04 2.70 2.91 1wyeE1 GLU 123 H 0.04 0.22 0.18 -0.55 8.60 8.49 1wyeE1 GLU 123 HA 0.03 0.13 0.44 -0.75 4.29 4.15 1wyeE1 GLU 123 HB2 0.03 0.07 0.12 -0.04 2.09 2.28 1wyeE1 GLU 123 HB3 0.03 -0.05 0.09 -0.04 1.99 2.03 1wyeE1 GLU 123 HG2 0.02 -0.01 -0.17 -0.04 2.34 2.15 1wyeE1 GLU 123 HG3 0.03 0.05 0.04 -0.04 2.34 2.41 1wyeE1 GLU 124 H 0.06 0.06 -0.16 -0.55 8.60 8.01 1wyeE1 GLU 124 HA 0.03 0.16 0.40 -0.75 4.29 4.12 1wyeE1 GLU 124 HB2 0.08 -0.01 -0.00 -0.04 2.09 2.11 1wyeE1 GLU 124 HB3 0.05 0.07 0.04 -0.04 1.99 2.10 1wyeE1 GLU 124 HG2 0.04 -0.08 0.03 -0.04 2.34 2.29 1wyeE1 GLU 124 HG3 0.04 0.03 0.00 -0.04 2.34 2.38 1wyeE1 TYR 125 H 0.12 0.02 -0.31 -0.55 8.29 7.57 1wyeE1 TYR 125 HA -0.13 0.08 0.41 -0.75 4.56 4.17 1wyeE1 TYR 125 HB2 -0.32 -0.07 0.07 -0.04 3.06 2.69 1wyeE1 TYR 125 HB3 -0.21 0.11 0.11 -0.04 2.98 2.95 1wyeE1 TYR 125 HD2 -0.28 0.01 -0.08 -0.04 7.15 6.77 1wyeE1 TYR 125 HE2 -0.08 -0.01 -0.13 -0.04 6.85 6.59 1wyeE1 VAL 126 H 0.03 0.41 -0.08 -0.55 8.24 8.06 1wyeE1 VAL 126 HA -0.17 0.00 0.25 -0.75 4.13 3.45 1wyeE1 VAL 126 HB 0.00 0.07 0.01 -0.04 2.12 2.16 1wyeE1 VAL 126 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 1wyeE1 VAL 126 HG23 0.05 0.04 -0.05 -0.04 0.95 0.95 1wyeE1 LYS 127 H -0.03 0.31 -0.47 -0.55 8.42 7.67 1wyeE1 LYS 127 HA -0.03 0.07 0.32 -0.75 4.32 3.93 1wyeE1 LYS 127 HB2 -0.01 0.10 0.14 -0.04 1.87 2.07 1wyeE1 LYS 127 HB3 -0.01 -0.03 -0.05 -0.04 1.79 1.65 1wyeE1 LYS 127 HG2 0.00 0.01 0.04 -0.04 1.46 1.48 1wyeE1 LYS 127 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 1wyeE1 LYS 127 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1wyeE1 LYS 127 HD3 0.01 -0.08 -0.09 -0.04 1.68 1.49 1wyeE1 LYS 127 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.88 1wyeE1 LYS 127 HE3 0.00 0.06 -0.04 -0.04 2.99 2.97 1wyeE1 SER 128 H -0.12 0.39 -0.31 -0.55 8.46 7.87 1wyeE1 SER 128 HA -0.05 0.18 0.72 -0.75 4.49 4.59 1wyeE1 SER 128 HB2 -0.06 -0.07 0.15 -0.04 3.95 3.94 1wyeE1 SER 128 HB3 -0.04 -0.05 0.02 -0.04 3.93 3.82 1wyeE1 ALA 129 H -0.15 0.36 -0.45 -0.55 8.40 7.61 1wyeE1 ALA 129 HA -0.16 0.01 0.70 -0.75 4.34 4.13 1wyeE1 ALA 129 HB3 -0.19 0.03 -0.04 -0.04 1.41 1.17 1wyeE1 ASP 130 H -0.13 0.29 0.32 -0.55 8.40 8.34 1wyeE1 ASP 130 HA -0.02 0.12 0.73 -0.75 4.63 4.71 1wyeE1 ASP 130 HB2 -0.28 0.07 0.02 -0.04 2.71 2.49 1wyeE1 ASP 130 HB3 -0.04 -0.01 0.06 -0.04 2.70 2.66 1wyeE1 LEU 131 H -0.14 0.40 0.16 -0.55 8.37 8.25 1wyeE1 LEU 131 HA 0.02 0.21 0.64 -0.75 4.35 4.46 1wyeE1 LEU 131 HB2 -0.12 -0.00 -0.21 -0.04 1.64 1.27 1wyeE1 LEU 131 HB3 -0.12 -0.10 -0.05 -0.04 1.64 1.32 1wyeE1 LEU 131 HG 0.44 0.05 -0.13 -0.04 1.64 1.96 1wyeE1 LEU 131 HD13 0.10 -0.03 -0.18 -0.04 0.93 0.79 1wyeE1 LEU 131 HD23 0.17 0.04 -0.32 -0.04 0.89 0.74 1wyeE1 VAL 132 H -0.03 0.66 0.30 -0.55 8.24 8.62 1wyeE1 VAL 132 HA -0.02 0.28 1.10 -0.75 4.13 4.74 1wyeE1 VAL 132 HB -0.00 0.06 0.15 -0.04 2.12 2.29 1wyeE1 VAL 132 HG13 0.15 -0.02 -0.13 -0.04 0.97 0.93 1wyeE1 VAL 132 HG23 -0.04 -0.01 -0.07 -0.04 0.95 0.80 1wyeE1 HIS 133 H 0.07 0.80 0.45 -0.55 8.41 9.19 1wyeE1 HIS 133 HA 0.08 0.35 1.10 -0.75 4.63 5.41 1wyeE1 HIS 133 HB2 -0.10 0.01 -0.15 -0.04 3.26 2.99 1wyeE1 HIS 133 HB3 -0.15 0.01 -0.01 -0.04 3.20 3.01 1wyeE1 HIS 133 HD2 -0.33 -0.15 -0.42 -0.04 6.97 6.02 1wyeE1 HIS 133 HE1 -0.54 -0.09 -0.20 -0.04 7.75 6.87 1wyeE1 SER 134 H -0.43 0.48 0.32 -0.55 8.46 8.28 1wyeE1 SER 134 HA -0.17 0.00 0.46 -0.75 4.49 4.03 1wyeE1 SER 134 HB2 -0.14 0.14 0.01 -0.04 3.95 3.92 1wyeE1 SER 134 HB3 -0.20 0.08 0.09 -0.04 3.93 3.86 1wyeE1 SER 135 H -0.24 0.26 0.33 -0.55 8.46 8.27 1wyeE1 SER 135 HA -1.12 0.25 0.90 -0.75 4.49 3.76 1wyeE1 SER 135 HB2 -0.29 0.16 0.16 -0.04 3.95 3.94 1wyeE1 SER 135 HB3 -0.29 0.04 -0.21 -0.04 3.93 3.43 1wyeE1 GLY 136 H -0.29 0.58 0.19 -0.55 8.43 8.36 1wyeE1 GLY 136 HA2 0.26 0.09 0.50 -0.51 4.01 4.35 1wyeE1 GLY 136 HA3 0.29 0.29 0.36 -0.51 4.01 4.44 1wyeE1 ILE 137 H -0.14 0.03 -0.17 -0.55 8.25 7.42 1wyeE1 ILE 137 HA -0.30 0.16 0.64 -0.75 4.18 3.94 1wyeE1 ILE 137 HB -0.14 -0.11 0.10 -0.04 1.89 1.70 1wyeE1 ILE 137 HG12 -0.15 0.01 0.03 -0.04 1.49 1.33 1wyeE1 ILE 137 HG13 -0.08 0.26 0.06 -0.04 1.21 1.41 1wyeE1 ILE 137 HG23 -0.22 -0.00 -0.14 -0.04 0.93 0.52 1wyeE1 ILE 137 HD13 -0.06 -0.04 0.01 -0.04 0.88 0.75 1wyeE1 THR 138 H -0.16 0.09 -0.12 -0.55 8.28 7.55 1wyeE1 THR 138 HA -0.15 -0.03 0.32 -0.75 4.39 3.77 1wyeE1 THR 138 HB -0.11 0.19 0.18 -0.04 4.32 4.54 1wyeE1 THR 138 HG23 -0.10 0.02 -0.13 -0.04 1.22 0.97 1wyeE1 LEU 139 H -0.10 0.37 -0.11 -0.55 8.37 7.99 1wyeE1 LEU 139 HA -0.05 0.04 0.29 -0.75 4.35 3.87 1wyeE1 LEU 139 HB2 0.13 0.05 0.18 -0.04 1.64 1.95 1wyeE1 LEU 139 HB3 0.13 0.07 -0.04 -0.04 1.64 1.76 1wyeE1 LEU 139 HG 0.20 -0.01 0.02 -0.04 1.64 1.80 1wyeE1 LEU 139 HD13 0.09 0.01 0.00 -0.04 0.93 0.99 1wyeE1 LEU 139 HD23 0.30 0.01 -0.14 -0.04 0.89 1.02 1wyeE1 ALA 140 H -0.53 0.17 -0.74 -0.55 8.40 6.75 1wyeE1 ALA 140 HA -0.85 0.16 0.71 -0.75 4.34 3.61 1wyeE1 ALA 140 HB3 -2.12 -0.02 0.03 -0.04 1.41 -0.75 1wyeE1 ILE 141 H -0.30 0.42 -0.08 -0.55 8.25 7.73 1wyeE1 ILE 141 HA -0.26 0.05 0.38 -0.75 4.18 3.59 1wyeE1 ILE 141 HB -0.15 -0.09 0.04 -0.04 1.89 1.65 1wyeE1 ILE 141 HG12 -0.18 0.22 0.22 -0.04 1.49 1.70 1wyeE1 ILE 141 HG13 -0.14 0.00 0.10 -0.04 1.21 1.14 1wyeE1 ILE 141 HG23 -0.24 -0.00 -0.01 -0.04 0.93 0.64 1wyeE1 ILE 141 HD13 -0.11 -0.07 -0.07 -0.04 0.88 0.60 1wyeE1 SER 142 H -0.15 0.34 -0.09 -0.55 8.46 8.01 1wyeE1 SER 142 HA -0.07 0.12 0.67 -0.75 4.49 4.46 1wyeE1 SER 142 HB2 -0.05 -0.00 0.15 -0.04 3.95 4.01 1wyeE1 SER 142 HB3 -0.08 -0.02 -0.37 -0.04 3.93 3.42 1wyeE1 SER 143 H -0.04 0.17 0.18 -0.55 8.46 8.23 1wyeE1 SER 143 HA -0.04 0.15 0.51 -0.75 4.49 4.36 1wyeE1 SER 143 HB2 -0.03 -0.02 0.14 -0.04 3.95 3.99 1wyeE1 SER 143 HB3 -0.04 0.05 0.04 -0.04 3.93 3.94 1wyeE1 THR 144 H -0.04 0.11 0.01 -0.55 8.28 7.81 1wyeE1 THR 144 HA -0.03 0.01 0.45 -0.75 4.39 4.06 1wyeE1 THR 144 HB -0.03 0.07 0.05 -0.04 4.32 4.38 1wyeE1 THR 144 HG23 -0.02 -0.02 0.04 -0.04 1.22 1.17 1wyeE1 ALA 145 H -0.05 0.06 -0.24 -0.55 8.40 7.62 1wyeE1 ALA 145 HA -0.05 0.01 0.13 -0.75 4.34 3.67 1wyeE1 ALA 145 HB3 -0.08 -0.00 0.02 -0.04 1.41 1.31 1wyeE1 LYS 146 H -0.06 0.40 -0.27 -0.55 8.42 7.93 1wyeE1 LYS 146 HA -0.02 -0.04 0.40 -0.75 4.32 3.91 1wyeE1 LYS 146 HB2 -0.04 0.21 0.21 -0.04 1.87 2.21 1wyeE1 LYS 146 HB3 -0.06 0.06 0.20 -0.04 1.79 1.95 1wyeE1 LYS 146 HG2 0.07 -0.07 -0.08 -0.04 1.46 1.35 1wyeE1 LYS 146 HG3 0.08 0.02 0.10 -0.04 1.46 1.62 1wyeE1 LYS 146 HD2 -0.11 -0.02 -0.00 -0.04 1.69 1.52 1wyeE1 LYS 146 HD3 -0.11 0.00 -0.05 -0.04 1.68 1.48 1wyeE1 LYS 146 HE2 0.15 -0.03 0.00 -0.04 2.99 3.07 1wyeE1 LYS 146 HE3 0.06 0.13 0.04 -0.04 2.99 3.17 1wyeE1 GLU 147 H -0.05 0.63 -0.05 -0.55 8.60 8.58 1wyeE1 GLU 147 HA -0.06 0.01 0.37 -0.75 4.29 3.86 1wyeE1 GLU 147 HB2 -0.04 0.15 0.22 -0.04 2.09 2.39 1wyeE1 GLU 147 HB3 -0.02 -0.07 -0.03 -0.04 1.99 1.82 1wyeE1 GLU 147 HG2 -0.07 -0.02 0.04 -0.04 2.34 2.25 1wyeE1 GLU 147 HG3 -0.12 0.01 0.07 -0.04 2.34 2.25 1wyeE1 ALA 148 H -0.02 0.50 -0.36 -0.55 8.40 7.97 1wyeE1 ALA 148 HA -0.01 -0.03 0.44 -0.75 4.34 3.99 1wyeE1 ALA 148 HB3 -0.03 0.03 -0.19 -0.04 1.41 1.17 1wyeE1 VAL 149 H -0.07 0.46 -0.13 -0.55 8.24 7.95 1wyeE1 VAL 149 HA -0.32 -0.04 0.31 -0.75 4.13 3.34 1wyeE1 VAL 149 HB -0.11 0.20 0.13 -0.04 2.12 2.29 1wyeE1 VAL 149 HG13 -0.87 -0.01 -0.12 -0.04 0.97 -0.07 1wyeE1 VAL 149 HG23 -0.16 0.01 0.03 -0.04 0.95 0.79 1wyeE1 TYR 150 H 0.22 0.36 -0.25 -0.55 8.29 8.07 1wyeE1 TYR 150 HA -0.20 0.07 0.47 -0.75 4.56 4.14 1wyeE1 TYR 150 HB2 -0.00 0.04 0.15 -0.04 3.06 3.21 1wyeE1 TYR 150 HB3 0.10 -0.02 -0.02 -0.04 2.98 2.99 1wyeE1 TYR 150 HD2 0.08 0.05 -0.05 -0.04 7.15 7.19 1wyeE1 TYR 150 HE2 0.07 -0.01 -0.07 -0.04 6.85 6.80 1wyeE1 LYS 151 H 0.08 0.60 0.05 -0.55 8.42 8.59 1wyeE1 LYS 151 HA 0.09 -0.00 0.37 -0.75 4.32 4.02 1wyeE1 LYS 151 HB2 0.05 -0.04 0.16 -0.04 1.87 2.00 1wyeE1 LYS 151 HB3 0.02 0.01 0.18 -0.04 1.79 1.96 1wyeE1 LYS 151 HG2 0.04 -0.00 -0.18 -0.04 1.46 1.28 1wyeE1 LYS 151 HG3 0.05 -0.05 0.03 -0.04 1.46 1.45 1wyeE1 LYS 151 HD2 0.02 -0.07 0.13 -0.04 1.69 1.74 1wyeE1 LYS 151 HD3 0.03 0.09 -0.01 -0.04 1.68 1.75 1wyeE1 LYS 151 HE2 0.03 -0.06 -0.00 -0.04 2.99 2.92 1wyeE1 LYS 151 HE3 0.03 -0.11 -0.03 -0.04 2.99 2.84 1wyeE1 ALA 152 H -0.03 0.67 -0.09 -0.55 8.40 8.40 1wyeE1 ALA 152 HA 0.03 -0.04 0.39 -0.75 4.34 3.96 1wyeE1 ALA 152 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.33 1wyeE1 PHE 153 H -0.11 0.51 -0.24 -0.55 8.34 7.95 1wyeE1 PHE 153 HA -0.24 -0.01 0.31 -0.75 4.62 3.92 1wyeE1 PHE 153 HB2 -1.12 0.13 0.14 -0.04 3.15 2.25 1wyeE1 PHE 153 HB3 -1.48 0.01 -0.05 -0.04 3.06 1.49 1wyeE1 PHE 153 HD2 -0.52 0.02 -0.16 -0.04 7.28 6.57 1wyeE1 PHE 153 HE2 -0.16 -0.05 -0.20 -0.04 7.38 6.92 1wyeE1 PHE 153 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.26 1wyeE1 GLU 154 H 0.04 0.51 -0.03 -0.55 8.60 8.57 1wyeE1 GLU 154 HA 0.25 0.11 0.76 -0.75 4.29 4.65 1wyeE1 GLU 154 HB2 0.15 -0.07 0.08 -0.04 2.09 2.21 1wyeE1 GLU 154 HB3 0.32 -0.06 0.09 -0.04 1.99 2.29 1wyeE1 GLU 154 HG2 0.11 0.29 0.17 -0.04 2.34 2.88 1wyeE1 GLU 154 HG3 0.11 -0.10 -0.02 -0.04 2.34 2.29 1wyeE1 ILE 155 H 0.06 0.26 -0.42 -0.55 8.25 7.60 1wyeE1 ILE 155 HA 0.04 0.05 0.74 -0.75 4.18 4.27 1wyeE1 ILE 155 HB 0.03 0.06 0.12 -0.04 1.89 2.06 1wyeE1 ILE 155 HG12 0.04 -0.09 -0.03 -0.04 1.49 1.36 1wyeE1 ILE 155 HG13 0.05 0.06 -0.11 -0.04 1.21 1.18 1wyeE1 ILE 155 HG23 0.02 -0.04 -0.12 -0.04 0.93 0.74 1wyeE1 ILE 155 HD13 0.03 -0.05 -0.16 -0.04 0.88 0.66 1wyeE1 ALA 156 H 0.03 0.63 0.13 -0.55 8.40 8.64 1wyeE1 ALA 156 HA -0.02 -0.04 0.26 -0.75 4.34 3.79 1wyeE1 ALA 156 HB3 -0.06 0.02 -0.04 -0.04 1.41 1.29 1wyeE1 SER 157 H -0.01 0.11 0.17 -0.55 8.46 8.19 1wyeE1 SER 157 HA 0.02 0.17 0.85 -0.75 4.49 4.77 1wyeE1 SER 157 HB2 0.02 -0.03 0.14 -0.04 3.95 4.04 1wyeE1 SER 157 HB3 0.02 -0.06 0.13 -0.04 3.93 3.99 1wyeE1 ASN 158 H 0.00 0.15 0.11 -0.55 8.53 8.24 1wyeE1 ASN 158 HA -0.02 0.22 1.01 -0.75 4.76 5.22 1wyeE1 ASN 158 HB2 0.08 0.14 0.16 -0.04 2.88 3.22 1wyeE1 ASN 158 HB3 0.05 -0.09 0.13 -0.04 2.79 2.84 1wyeE1 ASN 158 HD21 0.11 -0.07 0.05 -0.04 7.03 7.09 1wyeE1 ASN 158 HD22 0.14 0.46 0.20 -0.04 7.74 8.50 1wyeE1 ARG 159 H -0.13 0.13 0.26 -0.55 8.46 8.17 1wyeE1 ARG 159 HA -0.25 0.31 1.05 -0.75 4.34 4.69 1wyeE1 ARG 159 HB2 -0.41 0.10 0.15 -0.04 1.90 1.69 1wyeE1 ARG 159 HB3 -0.94 -0.01 -0.03 -0.04 1.80 0.79 1wyeE1 ARG 159 HG2 -1.68 -0.05 -0.05 -0.04 1.67 -0.16 1wyeE1 ARG 159 HG3 -0.45 -0.04 -0.37 -0.04 1.67 0.78 1wyeE1 ARG 159 HD2 -0.35 0.20 -0.07 -0.04 3.22 2.96 1wyeE1 ARG 159 HD3 -1.06 -0.05 -0.07 -0.04 3.22 2.00 1wyeE1 SER 160 H -0.05 0.76 0.51 -0.55 8.46 9.13 1wyeE1 SER 160 HA 0.18 0.17 0.98 -0.75 4.49 5.06 1wyeE1 SER 160 HB2 0.26 0.03 -0.02 -0.04 3.95 4.18 1wyeE1 SER 160 HB3 0.20 0.01 -0.02 -0.04 3.93 4.08 1wyeE1 PHE 161 H 0.16 0.55 0.26 -0.55 8.34 8.76 1wyeE1 PHE 161 HA -0.30 0.17 0.94 -0.75 4.62 4.67 1wyeE1 PHE 161 HB2 0.06 0.13 -0.23 -0.04 3.15 3.07 1wyeE1 PHE 161 HB3 -0.02 0.03 0.05 -0.04 3.06 3.08 1wyeE1 PHE 161 HD2 -0.01 0.00 -0.22 -0.04 7.28 7.01 1wyeE1 PHE 161 HE2 -0.05 -0.04 -0.23 -0.04 7.38 7.02 1wyeE1 PHE 161 HZ 0.05 -0.04 -0.21 -0.04 7.32 7.08 1wyeE1 ASP 162 H -1.05 0.55 0.35 -0.55 8.40 7.71 1wyeE1 ASP 162 HA -0.12 0.35 1.09 -0.75 4.63 5.20 1wyeE1 ASP 162 HB2 -0.04 0.06 -0.02 -0.04 2.71 2.66 1wyeE1 ASP 162 HB3 -0.30 -0.03 0.16 -0.04 2.70 2.48 1wyeE1 THR 163 H -0.03 0.65 0.31 -0.55 8.28 8.66 1wyeE1 THR 163 HA 0.27 0.13 0.22 -0.75 4.39 4.25 1wyeE1 THR 163 HB 0.15 -0.02 -0.03 -0.04 4.32 4.39 1wyeE1 THR 163 HG23 0.11 0.08 0.02 -0.04 1.22 1.39 1wyeE1 ASN 164 H 0.02 0.06 -0.12 -0.55 8.53 7.94 1wyeE1 ASN 164 HA 0.05 -0.00 0.27 -0.75 4.76 4.32 1wyeE1 ASN 164 HB2 -0.08 0.10 -0.27 -0.04 2.88 2.59 1wyeE1 ASN 164 HB3 -0.04 -0.10 0.09 -0.04 2.79 2.70 1wyeE1 ASN 164 HD21 0.05 -0.05 -0.03 -0.04 7.03 6.96 1wyeE1 ASN 164 HD22 0.00 0.01 -0.04 -0.04 7.74 7.67 1wyeE1 ILE 165 H 0.12 -0.01 -0.10 -0.55 8.25 7.71 1wyeE1 ILE 165 HA 0.37 0.18 0.43 -0.75 4.18 4.40 1wyeE1 ILE 165 HB 0.13 -0.11 0.05 -0.04 1.89 1.91 1wyeE1 ILE 165 HG12 0.06 0.04 -0.09 -0.04 1.49 1.45 1wyeE1 ILE 165 HG13 0.24 0.11 -0.16 -0.04 1.21 1.36 1wyeE1 ILE 165 HG23 0.14 -0.00 -0.25 -0.04 0.93 0.78 1wyeE1 ILE 165 HD13 0.08 -0.01 -0.06 -0.04 0.88 0.85 1wyeE1 ARG 166 H 0.40 0.29 0.09 -0.55 8.46 8.69 1wyeE1 ARG 166 HA 0.15 0.17 0.94 -0.75 4.34 4.84 1wyeE1 ARG 166 HB2 -0.02 0.05 0.16 -0.04 1.90 2.05 1wyeE1 ARG 166 HB3 0.12 -0.06 0.05 -0.04 1.80 1.86 1wyeE1 ARG 166 HG2 0.03 0.12 -0.27 -0.04 1.67 1.51 1wyeE1 ARG 166 HG3 0.02 -0.04 -0.05 -0.04 1.67 1.56 1wyeE1 ARG 166 HD2 0.11 -0.04 -0.02 -0.04 3.22 3.24 1wyeE1 ARG 166 HD3 0.10 0.20 0.02 -0.04 3.22 3.50 1wyeE1 LEU 167 H 0.15 0.19 0.06 -0.55 8.37 8.22 1wyeE1 LEU 167 HA 0.23 0.39 0.43 -0.75 4.35 4.65 1wyeE1 LEU 167 HB2 0.10 -0.03 0.13 -0.04 1.64 1.80 1wyeE1 LEU 167 HB3 0.09 0.06 0.02 -0.04 1.64 1.77 1wyeE1 LEU 167 HG 0.05 -0.02 0.07 -0.04 1.64 1.70 1wyeE1 LEU 167 HD13 0.05 0.01 -0.08 -0.04 0.93 0.88 1wyeE1 LEU 167 HD23 0.05 0.01 0.01 -0.04 0.89 0.93 1wyeE1 LYS 168 H 0.15 0.02 -0.16 -0.55 8.42 7.87 1wyeE1 LYS 168 HA 0.10 0.14 0.58 -0.75 4.32 4.38 1wyeE1 LYS 168 HB2 0.23 -0.07 0.04 -0.04 1.87 2.04 1wyeE1 LYS 168 HB3 0.16 0.03 0.10 -0.04 1.79 2.04 1wyeE1 LYS 168 HG2 0.08 0.06 0.06 -0.04 1.46 1.62 1wyeE1 LYS 168 HG3 0.10 -0.09 0.05 -0.04 1.46 1.48 1wyeE1 LYS 168 HD2 0.10 -0.04 0.08 -0.04 1.69 1.79 1wyeE1 LYS 168 HD3 0.07 0.01 0.10 -0.04 1.68 1.83 1wyeE1 LYS 168 HE2 0.05 -0.00 0.05 -0.04 2.99 3.05 1wyeE1 LYS 168 HE3 0.05 -0.09 0.08 -0.04 2.99 3.00 1wyeE1 LEU 169 H 0.11 0.28 -0.31 -0.55 8.37 7.90 1wyeE1 LEU 169 HA -0.07 0.11 0.71 -0.75 4.35 4.35 1wyeE1 LEU 169 HB2 -0.18 0.10 0.16 -0.04 1.64 1.68 1wyeE1 LEU 169 HB3 -0.46 0.09 -0.05 -0.04 1.64 1.18 1wyeE1 LEU 169 HG -0.37 0.07 -0.03 -0.04 1.64 1.27 1wyeE1 LEU 169 HD13 -0.41 -0.02 -0.12 -0.04 0.93 0.33 1wyeE1 LEU 169 HD23 -0.38 -0.04 0.00 -0.04 0.89 0.43 1wyeE1 TRP 170 H 0.39 0.32 0.05 -0.55 7.97 8.18 1wyeE1 TRP 170 HA -0.00 0.08 0.40 -0.75 4.62 4.34 1wyeE1 TRP 170 HB2 0.00 -0.12 0.12 -0.04 3.23 3.19 1wyeE1 TRP 170 HB3 -0.01 0.25 0.10 -0.04 3.23 3.53 1wyeE1 TRP 170 HD1 0.01 0.06 -0.05 -0.04 7.22 7.19 1wyeE1 TRP 170 HE1 0.01 -0.27 -0.04 -0.04 10.20 9.86 1wyeE1 TRP 170 HE3 0.00 0.02 -0.10 -0.04 7.59 7.47 1wyeE1 TRP 170 HZ2 0.05 -0.04 -0.02 -0.04 7.44 7.39 1wyeE1 TRP 170 HZ3 0.02 0.06 -0.16 -0.04 7.13 7.01 1wyeE1 TRP 170 HH2 0.06 0.01 -0.11 -0.04 7.19 7.11 1wyeE1 SER 171 H 0.14 0.13 0.16 -0.55 8.46 8.34 1wyeE1 SER 171 HA 0.03 0.16 0.53 -0.75 4.49 4.46 1wyeE1 SER 171 HB2 -0.03 -0.06 0.12 -0.04 3.95 3.94 1wyeE1 SER 171 HB3 0.02 0.14 0.15 -0.04 3.93 4.20 1wyeE1 ALA 172 H -0.05 0.20 0.19 -0.55 8.40 8.20 1wyeE1 ALA 172 HA -0.18 0.06 0.38 -0.75 4.34 3.85 1wyeE1 ALA 172 HB3 -0.05 0.04 0.11 -0.04 1.41 1.47 1wyeE1 GLU 173 H -0.09 0.06 -0.13 -0.55 8.60 7.89 1wyeE1 GLU 173 HA -0.10 0.18 0.40 -0.75 4.29 4.01 1wyeE1 GLU 173 HB2 -0.06 -0.07 0.07 -0.04 2.09 1.99 1wyeE1 GLU 173 HB3 -0.06 0.08 -0.00 -0.04 1.99 1.97 1wyeE1 GLU 173 HG2 -0.04 0.07 0.02 -0.04 2.34 2.36 1wyeE1 GLU 173 HG3 -0.05 0.06 0.02 -0.04 2.34 2.32 1wyeE1 GLU 174 H -0.18 0.02 -0.24 -0.55 8.60 7.66 1wyeE1 GLU 174 HA -0.15 0.08 0.42 -0.75 4.29 3.88 1wyeE1 GLU 174 HB2 -0.12 -0.10 0.16 -0.04 2.09 2.00 1wyeE1 GLU 174 HB3 -0.21 0.08 -0.03 -0.04 1.99 1.78 1wyeE1 GLU 174 HG2 0.13 0.07 0.03 -0.04 2.34 2.53 1wyeE1 GLU 174 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36 1wyeE1 ALA 175 H -0.93 0.54 -0.13 -0.55 8.40 7.34 1wyeE1 ALA 175 HA -2.28 0.02 0.29 -0.75 4.34 1.61 1wyeE1 ALA 175 HB3 -0.84 0.01 -0.03 -0.04 1.41 0.51 1wyeE1 LYS 176 H -0.31 0.54 -0.25 -0.55 8.42 7.85 1wyeE1 LYS 176 HA -0.09 -0.04 0.39 -0.75 4.32 3.83 1wyeE1 LYS 176 HB2 -0.10 0.09 0.08 -0.04 1.87 1.90 1wyeE1 LYS 176 HB3 -0.12 0.06 0.18 -0.04 1.79 1.87 1wyeE1 LYS 176 HG2 -0.05 -0.06 -0.14 -0.04 1.46 1.16 1wyeE1 LYS 176 HG3 -0.03 0.11 0.21 -0.04 1.46 1.71 1wyeE1 LYS 176 HD2 -0.04 0.05 0.04 -0.04 1.69 1.69 1wyeE1 LYS 176 HD3 -0.05 -0.12 0.00 -0.04 1.68 1.48 1wyeE1 LYS 176 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 1wyeE1 LYS 176 HE3 -0.02 0.11 -0.09 -0.04 2.99 2.95 1wyeE1 ARG 177 H -0.17 0.56 -0.02 -0.55 8.46 8.28 1wyeE1 ARG 177 HA -0.05 0.05 0.49 -0.75 4.34 4.07 1wyeE1 ARG 177 HB2 -0.09 0.04 0.26 -0.04 1.90 2.06 1wyeE1 ARG 177 HB3 -0.04 -0.03 0.03 -0.04 1.80 1.73 1wyeE1 ARG 177 HG2 -0.03 0.00 0.05 -0.04 1.67 1.65 1wyeE1 ARG 177 HG3 -0.05 0.02 0.05 -0.04 1.67 1.65 1wyeE1 ARG 177 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.15 1wyeE1 ARG 177 HD3 -0.04 -0.06 -0.04 -0.04 3.22 3.04 1wyeE1 GLU 178 H -0.15 0.73 0.04 -0.55 8.60 8.68 1wyeE1 GLU 178 HA 0.06 0.02 0.24 -0.75 4.29 3.86 1wyeE1 GLU 178 HB2 0.14 0.02 0.03 -0.04 2.09 2.24 1wyeE1 GLU 178 HB3 0.29 -0.01 -0.01 -0.04 1.99 2.22 1wyeE1 GLU 178 HG2 0.08 -0.01 0.04 -0.04 2.34 2.40 1wyeE1 GLU 178 HG3 0.34 -0.00 -0.02 -0.04 2.34 2.62 1wyeE1 ILE 179 H -0.05 0.69 -0.09 -0.55 8.25 8.24 1wyeE1 ILE 179 HA -0.01 0.03 0.52 -0.75 4.18 3.96 1wyeE1 ILE 179 HB 0.03 0.11 0.08 -0.04 1.89 2.06 1wyeE1 ILE 179 HG12 0.39 -0.08 -0.01 -0.04 1.49 1.75 1wyeE1 ILE 179 HG13 0.30 -0.02 -0.01 -0.04 1.21 1.44 1wyeE1 ILE 179 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.71 1wyeE1 ILE 179 HD13 0.21 -0.01 -0.07 -0.04 0.88 0.97 1wyeE1 LEU 180 H -0.05 0.48 -0.17 -0.55 8.37 8.09 1wyeE1 LEU 180 HA -0.16 -0.00 0.50 -0.75 4.35 3.93 1wyeE1 LEU 180 HB2 -0.04 0.41 0.32 -0.04 1.64 2.29 1wyeE1 LEU 180 HB3 -0.03 -0.04 0.06 -0.04 1.64 1.59 1wyeE1 LEU 180 HG -0.00 -0.05 0.03 -0.04 1.64 1.58 1wyeE1 LEU 180 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.85 1wyeE1 LEU 180 HD23 -0.00 -0.00 0.04 -0.04 0.89 0.89 1wyeE1 LYS 181 H -0.01 0.65 -0.01 -0.55 8.42 8.49 1wyeE1 LYS 181 HA 0.00 -0.05 0.28 -0.75 4.32 3.80 1wyeE1 LYS 181 HB2 0.05 0.06 0.11 -0.04 1.87 2.04 1wyeE1 LYS 181 HB3 0.14 0.02 -0.04 -0.04 1.79 1.87 1wyeE1 LYS 181 HG2 0.05 0.01 0.01 -0.04 1.46 1.50 1wyeE1 LYS 181 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 1wyeE1 LYS 181 HD2 0.02 -0.06 -0.04 -0.04 1.69 1.57 1wyeE1 LYS 181 HD3 0.05 -0.03 -0.06 -0.04 1.68 1.60 1wyeE1 LYS 181 HE2 0.12 0.09 -0.06 -0.04 2.99 3.09 1wyeE1 LYS 181 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.91 1wyeE1 LEU 182 H 0.00 0.27 -0.32 -0.55 8.37 7.78 1wyeE1 LEU 182 HA 0.05 0.01 0.37 -0.75 4.35 4.02 1wyeE1 LEU 182 HB2 0.02 0.05 0.12 -0.04 1.64 1.79 1wyeE1 LEU 182 HB3 -0.25 0.04 0.04 -0.04 1.64 1.43 1wyeE1 LEU 182 HG -0.11 -0.14 -0.06 -0.04 1.64 1.29 1wyeE1 LEU 182 HD13 -0.56 -0.02 -0.16 -0.04 0.93 0.15 1wyeE1 LEU 182 HD23 -0.39 0.01 -0.06 -0.04 0.89 0.41 1wyeE1 LEU 183 H -0.22 0.29 -0.13 -0.55 8.37 7.77 1wyeE1 LEU 183 HA -0.15 0.13 0.58 -0.75 4.35 4.16 1wyeE1 LEU 183 HB2 -0.72 0.01 0.12 -0.04 1.64 1.01 1wyeE1 LEU 183 HB3 -1.00 -0.11 -0.01 -0.04 1.64 0.48 1wyeE1 LEU 183 HG -0.33 0.18 0.03 -0.04 1.64 1.48 1wyeE1 LEU 183 HD13 -0.17 -0.07 -0.08 -0.04 0.93 0.57 1wyeE1 LEU 183 HD23 -0.19 -0.02 -0.07 -0.04 0.89 0.57 1wyeE1 SER 184 H -0.16 0.37 -0.03 -0.55 8.46 8.09 1wyeE1 SER 184 HA 0.10 -0.06 0.56 -0.75 4.49 4.34 1wyeE1 SER 184 HB2 -0.03 0.13 0.05 -0.04 3.95 4.06 1wyeE1 SER 184 HB3 0.02 -0.15 0.02 -0.04 3.93 3.78 1wyeE1 LYS 185 H -0.04 -0.06 -0.02 -0.55 8.42 7.75 1wyeE1 LYS 185 HA -0.19 -0.14 0.29 -0.75 4.32 3.53 1wyeE1 LYS 185 HB2 -0.64 -0.09 0.05 -0.04 1.87 1.15 1wyeE1 LYS 185 HB3 -0.23 -0.14 0.03 -0.04 1.79 1.41 1wyeE1 LYS 185 HG2 -0.25 1.21 0.58 -0.04 1.46 2.95 1wyeE1 LYS 185 HG3 -0.88 -0.11 -0.04 -0.04 1.46 0.39 1wyeE1 LYS 185 HD2 -0.11 -0.14 -0.09 -0.04 1.69 1.30 1wyeE1 LYS 185 HD3 -0.03 0.08 -0.03 -0.04 1.68 1.66 1wyeE1 LYS 185 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 1wyeE1 LYS 185 HE3 -0.20 -0.04 -0.03 -0.04 2.99 2.68 1wyeE1 PHE 186 H -0.20 -0.04 0.01 -0.55 8.34 7.56 1wyeE1 PHE 186 HA -0.04 -0.03 0.35 -0.75 4.62 4.16 1wyeE1 PHE 186 HB2 -0.05 0.45 0.39 -0.04 3.15 3.89 1wyeE1 PHE 186 HB3 -0.12 -0.10 0.01 -0.04 3.06 2.82 1wyeE1 PHE 186 HD2 -0.10 0.19 -0.04 -0.04 7.28 7.29 1wyeE1 PHE 186 HE2 -0.52 -0.05 -0.14 -0.04 7.38 6.63 1wyeE1 PHE 186 HZ -0.09 -0.08 -0.04 -0.04 7.32 7.07 1wyeE1 HIS 187 H 0.18 -0.02 0.10 -0.55 8.41 8.13 1wyeE1 HIS 187 HA 0.06 0.27 0.69 -0.75 4.63 4.90 1wyeE1 HIS 187 HB2 0.03 -0.01 0.11 -0.04 3.26 3.35 1wyeE1 HIS 187 HB3 0.01 -0.07 0.16 -0.04 3.20 3.26 1wyeE1 HIS 187 HD2 -0.01 -0.02 -0.11 -0.04 6.97 6.78 1wyeE1 HIS 187 HE1 -0.00 -0.04 -0.17 -0.04 7.75 7.49 1wyeE1 LEU 188 H -0.30 0.99 0.40 -0.55 8.37 8.91 1wyeE1 LEU 188 HA -0.25 0.12 0.94 -0.75 4.35 4.41 1wyeE1 LEU 188 HB2 -0.08 -0.00 -0.06 -0.04 1.64 1.45 1wyeE1 LEU 188 HB3 -0.06 -0.06 -0.20 -0.04 1.64 1.28 1wyeE1 LEU 188 HG -0.06 0.26 -0.19 -0.04 1.64 1.62 1wyeE1 LEU 188 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 1wyeE1 LEU 188 HD23 -0.12 -0.01 -0.28 -0.04 0.89 0.43 1wyeE1 LYS 189 H -0.19 0.28 0.34 -0.55 8.42 8.29 1wyeE1 LYS 189 HA -0.29 0.04 0.87 -0.75 4.32 4.19 1wyeE1 LYS 189 HB2 -0.11 0.01 0.21 -0.04 1.87 1.94 1wyeE1 LYS 189 HB3 -0.06 0.07 0.14 -0.04 1.79 1.90 1wyeE1 LYS 189 HG2 -1.13 -0.05 -0.06 -0.04 1.46 0.18 1wyeE1 LYS 189 HG3 -0.35 -0.04 0.16 -0.04 1.46 1.19 1wyeE1 LYS 189 HD2 -0.03 0.04 0.04 -0.04 1.69 1.70 1wyeE1 LYS 189 HD3 -0.06 0.02 -0.02 -0.04 1.68 1.57 1wyeE1 LYS 189 HE2 -0.46 -0.05 -0.01 -0.04 2.99 2.44 1wyeE1 LYS 189 HE3 -0.09 -0.01 0.02 -0.04 2.99 2.88 1wyeE1 PHE 190 H 0.07 0.44 0.24 -0.55 8.34 8.54 1wyeE1 PHE 190 HA 0.03 0.33 0.98 -0.75 4.62 5.20 1wyeE1 PHE 190 HB2 0.07 -0.07 0.19 -0.04 3.15 3.30 1wyeE1 PHE 190 HB3 0.12 -0.06 -0.08 -0.04 3.06 3.00 1wyeE1 PHE 190 HD2 0.12 -0.00 -0.12 -0.04 7.28 7.24 1wyeE1 PHE 190 HE2 -0.06 0.02 -0.11 -0.04 7.38 7.18 1wyeE1 PHE 190 HZ -1.25 0.04 -0.08 -0.04 7.32 6.00 1wyeE1 LEU 191 H 0.15 0.60 0.27 -0.55 8.37 8.84 1wyeE1 LEU 191 HA 0.13 0.27 0.89 -0.75 4.35 4.88 1wyeE1 LEU 191 HB2 0.02 0.09 0.01 -0.04 1.64 1.72 1wyeE1 LEU 191 HB3 -0.03 -0.13 0.12 -0.04 1.64 1.55 1wyeE1 LEU 191 HG -0.10 0.11 -0.05 -0.04 1.64 1.56 1wyeE1 LEU 191 HD13 -0.77 -0.04 -0.15 -0.04 0.93 -0.06 1wyeE1 LEU 191 HD23 0.10 0.02 -0.00 -0.04 0.89 0.97 1wyeE1 ILE 192 H 0.10 0.79 0.34 -0.55 8.25 8.93 1wyeE1 ILE 192 HA 0.07 0.19 1.03 -0.75 4.18 4.71 1wyeE1 ILE 192 HB 0.12 -0.16 0.16 -0.04 1.89 1.97 1wyeE1 ILE 192 HG12 0.19 0.08 -0.13 -0.04 1.49 1.59 1wyeE1 ILE 192 HG13 0.35 -0.04 -0.09 -0.04 1.21 1.38 1wyeE1 ILE 192 HG23 0.12 -0.01 0.04 -0.04 0.93 1.04 1wyeE1 ILE 192 HD13 0.16 0.03 -0.15 -0.04 0.88 0.88 1wyeE1 THR 193 H 0.05 0.69 0.40 -0.55 8.28 8.87 1wyeE1 THR 193 HA 0.04 -0.11 0.57 -0.75 4.39 4.14 1wyeE1 THR 193 HB -0.09 0.12 -0.08 -0.04 4.32 4.23 1wyeE1 THR 193 HG23 -0.02 0.04 -0.21 -0.04 1.22 1.00 1wyeE1 ASP 194 H 0.09 0.11 0.26 -0.55 8.40 8.32 1wyeE1 ASP 194 HA 0.10 0.29 0.44 -0.75 4.63 4.70 1wyeE1 ASP 194 HB2 0.07 0.11 0.30 -0.04 2.71 3.15 1wyeE1 ASP 194 HB3 0.07 0.10 0.12 -0.04 2.70 2.96 1wyeE1 THR 195 H 0.08 0.40 0.19 -0.55 8.28 8.40 1wyeE1 THR 195 HA 0.08 0.16 0.40 -0.75 4.39 4.27 1wyeE1 THR 195 HB 0.06 -0.06 0.16 -0.04 4.32 4.43 1wyeE1 THR 195 HG23 0.04 0.05 -0.11 -0.04 1.22 1.16 1wyeE1 ASP 196 H 0.07 0.07 -0.15 -0.55 8.40 7.84 1wyeE1 ASP 196 HA 0.05 0.19 0.56 -0.75 4.63 4.68 1wyeE1 ASP 196 HB2 0.06 -0.07 0.07 -0.04 2.71 2.73 1wyeE1 ASP 196 HB3 0.06 0.04 -0.00 -0.04 2.70 2.75 1wyeE1 ASP 197 H 0.09 0.09 -0.21 -0.55 8.40 7.82 1wyeE1 ASP 197 HA 0.09 0.10 0.45 -0.75 4.63 4.51 1wyeE1 ASP 197 HB2 0.11 -0.12 0.23 -0.04 2.71 2.88 1wyeE1 ASP 197 HB3 0.13 0.11 0.02 -0.04 2.70 2.92 1wyeE1 SER 198 H 0.15 0.66 0.07 -0.55 8.46 8.80 1wyeE1 SER 198 HA 0.27 0.03 0.40 -0.75 4.49 4.43 1wyeE1 SER 198 HB2 0.11 0.05 0.05 -0.04 3.95 4.12 1wyeE1 SER 198 HB3 0.09 0.09 -0.05 -0.04 3.93 4.02 1wyeE1 LYS 199 H 0.06 0.19 -0.55 -0.55 8.42 7.57 1wyeE1 LYS 199 HA 0.01 0.09 -0.02 -0.75 4.32 3.65 1wyeE1 LYS 199 HB2 0.03 0.03 -0.01 -0.04 1.87 1.88 1wyeE1 LYS 199 HB3 0.03 0.07 0.09 -0.04 1.79 1.93 1wyeE1 LYS 199 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.29 1wyeE1 LYS 199 HG3 0.01 0.01 -0.22 -0.04 1.46 1.22 1wyeE1 LYS 199 HD2 0.00 0.07 -0.11 -0.04 1.69 1.62 1wyeE1 LYS 199 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 1wyeE1 LYS 199 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 1wyeE1 LYS 199 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1wyeE1 ILE 200 H 0.04 0.30 -0.14 -0.55 8.25 7.90 1wyeE1 ILE 200 HA -0.01 0.02 0.35 -0.75 4.18 3.78 1wyeE1 ILE 200 HB 0.03 0.05 0.19 -0.04 1.89 2.12 1wyeE1 ILE 200 HG12 -0.01 -0.07 0.04 -0.04 1.49 1.41 1wyeE1 ILE 200 HG13 0.02 0.04 0.07 -0.04 1.21 1.30 1wyeE1 ILE 200 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.67 1wyeE1 ILE 200 HD13 0.03 -0.04 -0.04 -0.04 0.88 0.80 1wyeE1 ILE 201 H 0.07 0.58 -0.15 -0.55 8.25 8.21 1wyeE1 ILE 201 HA 0.01 0.06 0.48 -0.75 4.18 3.97 1wyeE1 ILE 201 HB 0.25 -0.01 0.04 -0.04 1.89 2.14 1wyeE1 ILE 201 HG12 0.06 0.04 -0.09 -0.04 1.49 1.47 1wyeE1 ILE 201 HG13 0.09 -0.06 -0.07 -0.04 1.21 1.13 1wyeE1 ILE 201 HG23 0.23 0.02 -0.15 -0.04 0.93 0.98 1wyeE1 ILE 201 HD13 0.20 -0.03 -0.12 -0.04 0.88 0.89 1wyeE1 LEU 202 H -0.00 0.41 -0.16 -0.55 8.37 8.07 1wyeE1 LEU 202 HA -0.07 0.21 0.47 -0.75 4.35 4.21 1wyeE1 LEU 202 HB2 -0.14 0.38 0.17 -0.04 1.64 2.01 1wyeE1 LEU 202 HB3 -0.19 -0.14 0.09 -0.04 1.64 1.37 1wyeE1 LEU 202 HG -0.38 -0.08 -0.15 -0.04 1.64 0.99 1wyeE1 LEU 202 HD13 -1.14 -0.02 -0.00 -0.04 0.93 -0.27 1wyeE1 LEU 202 HD23 -0.21 0.04 -0.09 -0.04 0.89 0.59 1wyeE1 GLY 203 H -0.02 0.43 -0.10 -0.55 8.43 8.19 1wyeE1 GLY 203 HA2 -0.02 0.02 0.39 -0.51 4.01 3.89 1wyeE1 GLY 203 HA3 -0.03 0.11 0.72 -0.51 4.01 4.30 1wyeE1 GLU 204 H -0.06 0.23 -0.81 -0.55 8.60 7.41 1wyeE1 GLU 204 HA -0.03 0.03 0.55 -0.75 4.29 4.09 1wyeE1 GLU 204 HB2 -0.10 0.13 -0.06 -0.04 2.09 2.02 1wyeE1 GLU 204 HB3 -0.06 -0.07 -0.27 -0.04 1.99 1.55 1wyeE1 GLU 204 HG2 -0.05 0.10 -0.07 -0.04 2.34 2.27 1wyeE1 GLU 204 HG3 -0.06 0.02 -0.15 -0.04 2.34 2.10 1wyeE1 SER 205 H -0.01 0.11 0.12 -0.55 8.46 8.14 1wyeE1 SER 205 HA 0.02 0.24 0.81 -0.75 4.49 4.81 1wyeE1 SER 205 HB2 0.02 -0.00 0.08 -0.04 3.95 4.01 1wyeE1 SER 205 HB3 0.01 0.05 -0.02 -0.04 3.93 3.93 1wyeE1 ASP 206 H -0.01 0.01 -0.01 -0.55 8.40 7.84 1wyeE1 ASP 206 HA 0.01 0.18 0.59 -0.75 4.63 4.66 1wyeE1 ASP 206 HB2 -0.01 0.10 0.09 -0.04 2.71 2.85 1wyeE1 ASP 206 HB3 -0.02 -0.04 0.06 -0.04 2.70 2.67 1wyeE1 PRO 207 HA 0.08 0.09 0.30 -0.51 4.44 4.41 1wyeE1 PRO 207 HB2 0.19 0.04 0.02 -0.04 2.28 2.49 1wyeE1 PRO 207 HB3 0.17 0.04 0.02 -0.04 2.02 2.21 1wyeE1 PRO 207 HG2 0.04 0.09 0.05 -0.04 2.03 2.18 1wyeE1 PRO 207 HG3 0.06 0.08 0.06 -0.04 2.03 2.19 1wyeE1 PRO 207 HD2 0.03 0.05 0.18 -0.04 3.68 3.91 1wyeE1 PRO 207 HD3 0.02 0.20 0.28 -0.04 3.65 4.11 1wyeE1 ASP 208 H 0.06 0.16 -0.10 -0.55 8.40 7.98 1wyeE1 ASP 208 HA -0.09 0.13 0.33 -0.75 4.63 4.24 1wyeE1 ASP 208 HB2 0.03 -0.06 0.05 -0.04 2.71 2.69 1wyeE1 ASP 208 HB3 0.03 0.09 -0.09 -0.04 2.70 2.69 1wyeE1 LYS 209 H -0.03 0.05 -0.27 -0.55 8.42 7.61 1wyeE1 LYS 209 HA -0.07 0.15 0.48 -0.75 4.32 4.12 1wyeE1 LYS 209 HB2 -0.04 -0.09 -0.00 -0.04 1.87 1.70 1wyeE1 LYS 209 HB3 -0.06 0.07 -0.05 -0.04 1.79 1.71 1wyeE1 LYS 209 HG2 -0.04 0.07 0.00 -0.04 1.46 1.45 1wyeE1 LYS 209 HG3 -0.02 -0.04 -0.04 -0.04 1.46 1.31 1wyeE1 LYS 209 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 1wyeE1 LYS 209 HD3 -0.03 0.06 -0.01 -0.04 1.68 1.66 1wyeE1 LYS 209 HE2 -0.02 0.05 -0.02 -0.04 2.99 2.96 1wyeE1 LYS 209 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1wyeE1 ALA 210 H -0.07 0.30 -0.49 -0.55 8.40 7.58 1wyeE1 ALA 210 HA -0.23 0.13 0.57 -0.75 4.34 4.06 1wyeE1 ALA 210 HB3 -0.03 0.01 -0.08 -0.04 1.41 1.27 1wyeE1 ALA 211 H -0.17 0.56 -0.06 -0.55 8.40 8.18 1wyeE1 ALA 211 HA 0.05 0.02 0.31 -0.75 4.34 3.97 1wyeE1 ALA 211 HB3 -0.85 0.03 0.02 -0.04 1.41 0.56 1wyeE1 LYS 212 H -0.17 0.31 -0.40 -0.55 8.42 7.60 1wyeE1 LYS 212 HA -0.08 0.05 0.35 -0.75 4.32 3.90 1wyeE1 LYS 212 HB2 -0.09 0.15 0.15 -0.04 1.87 2.04 1wyeE1 LYS 212 HB3 -0.09 0.07 0.01 -0.04 1.79 1.74 1wyeE1 LYS 212 HG2 -0.04 -0.00 0.01 -0.04 1.46 1.38 1wyeE1 LYS 212 HG3 -0.04 -0.04 -0.02 -0.04 1.46 1.32 1wyeE1 LYS 212 HD2 -0.07 0.04 -0.19 -0.04 1.69 1.43 1wyeE1 LYS 212 HD3 -0.05 -0.00 -0.00 -0.04 1.68 1.58 1wyeE1 LYS 212 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1wyeE1 LYS 212 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1wyeE1 ALA 213 H -0.16 0.27 -0.35 -0.55 8.40 7.62 1wyeE1 ALA 213 HA -0.14 0.02 0.34 -0.75 4.34 3.80 1wyeE1 ALA 213 HB3 -0.27 0.02 0.14 -0.04 1.41 1.25 1wyeE1 PHE 214 H -0.04 0.33 -0.51 -0.55 8.34 7.56 1wyeE1 PHE 214 HA 0.13 0.10 0.57 -0.75 4.62 4.67 1wyeE1 PHE 214 HB2 0.02 0.06 0.03 -0.04 3.15 3.22 1wyeE1 PHE 214 HB3 0.12 -0.06 -0.01 -0.04 3.06 3.07 1wyeE1 PHE 214 HD2 0.20 0.01 -0.19 -0.04 7.28 7.26 1wyeE1 PHE 214 HE2 0.07 -0.05 -0.13 -0.04 7.38 7.23 1wyeE1 PHE 214 HZ 0.07 -0.09 -0.12 -0.04 7.32 7.13 1wyeE1 SER 215 H -0.00 0.43 -0.18 -0.55 8.46 8.17 1wyeE1 SER 215 HA 0.07 0.19 0.44 -0.75 4.49 4.43 1wyeE1 SER 215 HB2 0.02 -0.03 0.07 -0.04 3.95 3.97 1wyeE1 SER 215 HB3 0.04 -0.03 0.05 -0.04 3.93 3.94 1wyeE1 ASP 216 H -0.23 0.18 -0.30 -0.55 8.40 7.51 1wyeE1 ASP 216 HA -0.11 0.03 0.51 -0.75 4.63 4.32 1wyeE1 ASP 216 HB2 -0.78 0.06 -0.00 -0.04 2.71 1.95 1wyeE1 ASP 216 HB3 -0.31 -0.01 -0.01 -0.04 2.70 2.33 1wyeE1 TYR 217 H -0.17 0.28 -0.32 -0.55 8.29 7.54 1wyeE1 TYR 217 HA 0.10 0.20 0.72 -0.75 4.56 4.83 1wyeE1 TYR 217 HB2 0.07 -0.03 0.01 -0.04 3.06 3.07 1wyeE1 TYR 217 HB3 0.04 0.18 0.08 -0.04 2.98 3.25 1wyeE1 TYR 217 HD2 0.19 0.09 -0.11 -0.04 7.15 7.28 1wyeE1 TYR 217 HE2 0.10 -0.05 -0.09 -0.04 6.85 6.77 1wyeE1 ALA 218 H 0.12 0.24 0.04 -0.55 8.40 8.26 1wyeE1 ALA 218 HA -0.10 0.41 1.03 -0.75 4.34 4.92 1wyeE1 ALA 218 HB3 0.05 -0.02 -0.21 -0.04 1.41 1.19 1wyeE1 GLU 219 H -0.14 0.55 0.27 -0.55 8.60 8.74 1wyeE1 GLU 219 HA 0.07 0.06 0.56 -0.75 4.29 4.22 1wyeE1 GLU 219 HB2 -0.16 0.11 0.36 -0.04 2.09 2.37 1wyeE1 GLU 219 HB3 -0.02 -0.11 0.06 -0.04 1.99 1.88 1wyeE1 GLU 219 HG2 0.13 -0.06 0.05 -0.04 2.34 2.42 1wyeE1 GLU 219 HG3 0.23 0.09 0.03 -0.04 2.34 2.66 1wyeE1 ILE 220 H -0.16 0.59 0.25 -0.55 8.25 8.38 1wyeE1 ILE 220 HA 0.15 0.25 0.99 -0.75 4.18 4.82 1wyeE1 ILE 220 HB -0.34 0.09 0.21 -0.04 1.89 1.82 1wyeE1 ILE 220 HG12 0.04 -0.07 -0.00 -0.04 1.49 1.42 1wyeE1 ILE 220 HG13 -0.02 -0.01 -0.11 -0.04 1.21 1.03 1wyeE1 ILE 220 HG23 0.35 -0.04 -0.18 -0.04 0.93 1.02 1wyeE1 ILE 220 HD13 -0.53 0.02 -0.01 -0.04 0.88 0.31 1wyeE1 ILE 221 H 0.24 0.77 0.32 -0.55 8.25 9.03 1wyeE1 ILE 221 HA 0.14 0.18 0.96 -0.75 4.18 4.71 1wyeE1 ILE 221 HB 0.26 -0.05 0.06 -0.04 1.89 2.12 1wyeE1 ILE 221 HG12 0.09 -0.02 -0.13 -0.04 1.49 1.39 1wyeE1 ILE 221 HG13 0.12 0.02 -0.85 -0.04 1.21 0.46 1wyeE1 ILE 221 HG23 0.16 -0.03 -0.20 -0.04 0.93 0.81 1wyeE1 ILE 221 HD13 0.15 0.01 -0.25 -0.04 0.88 0.74 1wyeE1 VAL 222 H 0.09 0.74 0.35 -0.55 8.24 8.87 1wyeE1 VAL 222 HA 0.01 0.26 1.12 -0.75 4.13 4.77 1wyeE1 VAL 222 HB -0.05 -0.09 0.19 -0.04 2.12 2.13 1wyeE1 VAL 222 HG13 -0.19 -0.02 -0.17 -0.04 0.97 0.55 1wyeE1 VAL 222 HG23 -0.54 0.01 -0.17 -0.04 0.95 0.21 1wyeE1 MET 223 H 0.13 0.94 0.33 -0.55 8.47 9.31 1wyeE1 MET 223 HA 0.12 0.15 0.93 -0.75 4.52 4.96 1wyeE1 MET 223 HB2 0.25 0.01 0.20 -0.04 2.15 2.58 1wyeE1 MET 223 HB3 0.16 -0.02 -0.03 -0.04 2.03 2.10 1wyeE1 MET 223 HG2 0.24 0.03 -0.25 -0.04 2.63 2.61 1wyeE1 MET 223 HG3 0.34 0.01 -0.09 -0.04 2.56 2.78 1wyeE1 MET 223 HE3 0.23 0.02 -0.21 -0.04 2.10 2.10 1wyeE1 LYS 224 H 0.06 0.70 0.40 -0.55 8.42 9.02 1wyeE1 LYS 224 HA 0.04 0.15 0.62 -0.75 4.32 4.38 1wyeE1 LYS 224 HB2 0.05 -0.10 0.20 -0.04 1.87 1.98 1wyeE1 LYS 224 HB3 0.04 -0.04 0.16 -0.04 1.79 1.91 1wyeE1 LYS 224 HG2 0.02 0.07 0.06 -0.04 1.46 1.56 1wyeE1 LYS 224 HG3 0.03 0.06 0.08 -0.04 1.46 1.59 1wyeE1 LYS 224 HD2 0.04 -0.10 0.04 -0.04 1.69 1.63 1wyeE1 LYS 224 HD3 0.04 0.08 0.05 -0.04 1.68 1.81 1wyeE1 LYS 224 HE2 0.07 0.02 -0.03 -0.04 2.99 3.01 1wyeE1 LYS 224 HE3 0.06 0.10 -0.12 -0.04 2.99 2.99 1wyeE1 LEU 225 H 0.05 0.68 0.33 -0.55 8.37 8.89 1wyeE1 LEU 225 HA 0.06 0.08 0.83 -0.75 4.35 4.57 1wyeE1 LEU 225 HB2 0.10 0.20 -0.35 -0.04 1.64 1.55 1wyeE1 LEU 225 HB3 0.08 -0.13 0.02 -0.04 1.64 1.57 1wyeE1 LEU 225 HG 0.06 -0.03 -0.03 -0.04 1.64 1.60 1wyeE1 LEU 225 HD13 0.09 0.05 -0.22 -0.04 0.93 0.81 1wyeE1 LEU 225 HD23 0.12 0.01 -0.23 -0.04 0.89 0.75 1wyeE1 GLY 226 H 0.05 -0.01 -0.17 -0.55 8.43 7.75 1wyeE1 GLY 226 HA2 0.04 -0.00 0.32 -0.51 4.01 3.86 1wyeE1 GLY 226 HA3 0.04 0.09 0.51 -0.51 4.01 4.14 1wyeE1 PRO 227 HA 0.05 0.10 0.29 -0.51 4.44 4.36 1wyeE1 PRO 227 HB2 0.03 0.05 0.03 -0.04 2.28 2.36 1wyeE1 PRO 227 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 1wyeE1 PRO 227 HG2 0.03 0.05 0.07 -0.04 2.03 2.14 1wyeE1 PRO 227 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 1wyeE1 PRO 227 HD2 0.04 0.17 0.30 -0.04 3.68 4.15 1wyeE1 PRO 227 HD3 0.04 0.04 0.24 -0.04 3.65 3.93 1wyeE1 LYS 228 H 0.06 0.53 -0.39 -0.55 8.42 8.06 1wyeE1 LYS 228 HA 0.06 0.15 0.46 -0.75 4.32 4.23 1wyeE1 LYS 228 HB2 0.10 -0.03 -0.03 -0.04 1.87 1.87 1wyeE1 LYS 228 HB3 0.09 -0.02 0.10 -0.04 1.79 1.92 1wyeE1 LYS 228 HG2 0.04 0.03 0.04 -0.04 1.46 1.53 1wyeE1 LYS 228 HG3 0.04 -0.05 0.02 -0.04 1.46 1.43 1wyeE1 LYS 228 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.65 1wyeE1 LYS 228 HD3 0.03 0.03 -0.11 -0.04 1.68 1.60 1wyeE1 LYS 228 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1wyeE1 LYS 228 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1wyeE1 GLY 229 H 0.05 0.29 -0.32 -0.55 8.43 7.91 1wyeE1 GLY 229 HA2 -0.02 0.03 0.13 -0.51 4.01 3.64 1wyeE1 GLY 229 HA3 -0.07 0.36 1.05 -0.51 4.01 4.85 1wyeE1 ALA 230 H -0.10 0.73 0.38 -0.55 8.40 8.86 1wyeE1 ALA 230 HA 0.07 0.09 0.42 -0.75 4.34 4.17 1wyeE1 ALA 230 HB3 -0.01 -0.01 -0.04 -0.04 1.41 1.31 1wyeE1 ILE 231 H 0.07 0.46 0.30 -0.55 8.25 8.53 1wyeE1 ILE 231 HA -0.07 0.38 1.12 -0.75 4.18 4.86 1wyeE1 ILE 231 HB 0.09 -0.09 0.06 -0.04 1.89 1.91 1wyeE1 ILE 231 HG12 0.07 0.01 -0.11 -0.04 1.49 1.42 1wyeE1 ILE 231 HG13 0.21 -0.01 -0.49 -0.04 1.21 0.87 1wyeE1 ILE 231 HG23 -0.58 0.00 -0.23 -0.04 0.93 0.08 1wyeE1 ILE 231 HD13 0.10 -0.01 -0.09 -0.04 0.88 0.83 1wyeE1 VAL 232 H -0.05 0.57 0.29 -0.55 8.24 8.50 1wyeE1 VAL 232 HA 0.03 0.31 1.05 -0.75 4.13 4.77 1wyeE1 VAL 232 HB -0.03 -0.04 0.02 -0.04 2.12 2.02 1wyeE1 VAL 232 HG13 0.30 0.01 -0.10 -0.04 0.97 1.14 1wyeE1 VAL 232 HG23 0.17 0.02 -0.18 -0.04 0.95 0.92 1wyeE1 TYR 233 H 0.32 0.77 0.31 -0.55 8.29 9.13 1wyeE1 TYR 233 HA 0.18 0.21 0.88 -0.75 4.56 5.08 1wyeE1 TYR 233 HB2 0.13 -0.03 0.10 -0.04 3.06 3.21 1wyeE1 TYR 233 HB3 0.10 0.09 -0.02 -0.04 2.98 3.11 1wyeE1 TYR 233 HD2 0.09 0.13 -0.09 -0.04 7.15 7.24 1wyeE1 TYR 233 HE2 0.07 -0.03 -0.13 -0.04 6.85 6.72 1wyeE1 TYR 234 H 0.11 0.51 0.06 -0.55 8.29 8.43 1wyeE1 TYR 234 HA 0.11 0.32 0.63 -0.75 4.56 4.86 1wyeE1 TYR 234 HB2 0.08 0.05 0.09 -0.04 3.06 3.25 1wyeE1 TYR 234 HB3 0.13 0.04 -0.17 -0.04 2.98 2.95 1wyeE1 TYR 234 HD2 0.10 0.01 -0.31 -0.04 7.15 6.91 1wyeE1 TYR 234 HE2 0.07 0.01 -0.12 -0.04 6.85 6.77 1wyeE1 ASP 235 H 0.12 0.30 0.17 -0.55 8.40 8.44 1wyeE1 ASP 235 HA 0.02 0.06 0.38 -0.75 4.63 4.33 1wyeE1 ASP 235 HB2 0.02 0.03 0.15 -0.04 2.71 2.88 1wyeE1 ASP 235 HB3 0.09 0.03 0.13 -0.04 2.70 2.91 1wyeE1 GLY 236 H -0.00 0.11 -0.19 -0.55 8.43 7.80 1wyeE1 GLY 236 HA2 -0.00 -0.03 0.35 -0.51 4.01 3.82 1wyeE1 GLY 236 HA3 -0.04 0.07 0.43 -0.51 4.01 3.97 1wyeE1 LYS 237 H -0.25 0.43 -0.47 -0.55 8.42 7.58 1wyeE1 LYS 237 HA -0.10 0.00 0.55 -0.75 4.32 4.02 1wyeE1 LYS 237 HB2 -1.11 0.02 0.03 -0.04 1.87 0.77 1wyeE1 LYS 237 HB3 -0.26 -0.07 0.10 -0.04 1.79 1.53 1wyeE1 LYS 237 HG2 -0.38 0.21 0.10 -0.04 1.46 1.35 1wyeE1 LYS 237 HG3 -0.31 -0.09 0.03 -0.04 1.46 1.05 1wyeE1 LYS 237 HD2 -0.10 -0.02 0.05 -0.04 1.69 1.59 1wyeE1 LYS 237 HD3 -0.10 0.05 0.06 -0.04 1.68 1.65 1wyeE1 LYS 237 HE2 -0.04 -0.04 0.04 -0.04 2.99 2.91 1wyeE1 LYS 237 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.93 1wyeE1 LYS 238 H 0.00 0.31 0.27 -0.55 8.42 8.45 1wyeE1 LYS 238 HA -0.09 0.19 0.59 -0.75 4.32 4.26 1wyeE1 LYS 238 HB2 0.16 0.08 0.04 -0.04 1.87 2.11 1wyeE1 LYS 238 HB3 0.06 -0.02 0.04 -0.04 1.79 1.83 1wyeE1 LYS 238 HG2 -0.08 -0.00 -0.31 -0.04 1.46 1.02 1wyeE1 LYS 238 HG3 -0.43 -0.04 -0.07 -0.04 1.46 0.88 1wyeE1 LYS 238 HD2 0.21 -0.07 -0.07 -0.04 1.69 1.72 1wyeE1 LYS 238 HD3 0.10 0.04 -0.05 -0.04 1.68 1.73 1wyeE1 LYS 238 HE2 0.04 0.03 -0.06 -0.04 2.99 2.95 1wyeE1 LYS 238 HE3 0.01 -0.02 -0.15 -0.04 2.99 2.79 1wyeE1 TYR 239 H -0.09 0.40 0.21 -0.55 8.29 8.27 1wyeE1 TYR 239 HA 0.04 0.11 0.78 -0.75 4.56 4.73 1wyeE1 TYR 239 HB2 0.11 0.08 -0.10 -0.04 3.06 3.10 1wyeE1 TYR 239 HB3 0.12 -0.02 0.01 -0.04 2.98 3.04 1wyeE1 TYR 239 HD2 0.07 -0.02 -0.00 -0.04 7.15 7.16 1wyeE1 TYR 239 HE2 0.04 0.06 -0.00 -0.04 6.85 6.91 1wyeE1 TYR 240 H -0.23 0.21 0.17 -0.55 8.29 7.90 1wyeE1 TYR 240 HA -0.30 0.25 1.09 -0.75 4.56 4.84 1wyeE1 TYR 240 HB2 -0.14 -0.05 -0.02 -0.04 3.06 2.81 1wyeE1 TYR 240 HB3 -0.17 -0.02 0.15 -0.04 2.98 2.90 1wyeE1 TYR 240 HD2 -0.10 -0.01 -0.10 -0.04 7.15 6.89 1wyeE1 TYR 240 HE2 -0.06 0.02 -0.12 -0.04 6.85 6.65 1wyeE1 SER 241 H -0.48 0.70 0.38 -0.55 8.46 8.51 1wyeE1 SER 241 HA -0.61 0.15 1.02 -0.75 4.49 4.30 1wyeE1 SER 241 HB2 -0.25 -0.03 -0.09 -0.04 3.95 3.54 1wyeE1 SER 241 HB3 -0.16 -0.06 0.05 -0.04 3.93 3.71 1wyeE1 SER 242 H -0.46 0.12 0.17 -0.55 8.46 7.75 1wyeE1 SER 242 HA -0.37 0.29 0.60 -0.75 4.49 4.26 1wyeE1 SER 242 HB2 -0.05 0.01 0.16 -0.04 3.95 4.03 1wyeE1 SER 242 HB3 -0.36 -0.06 0.07 -0.04 3.93 3.53 1wyeE1 GLY 243 H -0.10 0.15 -0.02 -0.55 8.43 7.91 1wyeE1 GLY 243 HA2 -0.07 0.16 0.56 -0.51 4.01 4.15 1wyeE1 GLY 243 HA3 -0.01 0.07 0.17 -0.51 4.01 3.73 1wyeE1 TYR 244 H 0.19 0.18 0.13 -0.55 8.29 8.24 1wyeE1 TYR 244 HA 0.05 0.18 0.94 -0.75 4.56 4.98 1wyeE1 TYR 244 HB2 0.12 -0.04 -0.02 -0.04 3.06 3.08 1wyeE1 TYR 244 HB3 0.12 0.09 -0.10 -0.04 2.98 3.04 1wyeE1 TYR 244 HD2 0.07 -0.03 -0.09 -0.04 7.15 7.06 1wyeE1 TYR 244 HE2 0.07 0.03 -0.09 -0.04 6.85 6.82 1wyeE1 GLN 245 H 0.13 0.17 0.13 -0.55 8.47 8.36 1wyeE1 GLN 245 HA 0.07 0.06 0.64 -0.75 4.36 4.37 1wyeE1 GLN 245 HB2 0.04 -0.01 0.08 -0.04 2.15 2.22 1wyeE1 GLN 245 HB3 0.06 0.01 0.18 -0.04 2.02 2.22 1wyeE1 GLN 245 HG2 0.03 -0.03 -0.02 -0.04 2.40 2.34 1wyeE1 GLN 245 HG3 0.04 0.02 -0.22 -0.04 2.39 2.19 1wyeE1 GLN 245 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1wyeE1 GLN 245 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1wyeE1 VAL 246 H 0.06 0.25 0.19 -0.55 8.24 8.19 1wyeE1 VAL 246 HA 0.05 0.12 0.65 -0.75 4.13 4.19 1wyeE1 VAL 246 HB 0.11 -0.05 -0.47 -0.04 2.12 1.67 1wyeE1 VAL 246 HG13 0.05 0.05 -0.18 -0.04 0.97 0.85 1wyeE1 VAL 246 HG23 0.08 0.02 -0.07 -0.04 0.95 0.93 1wyeE1 PRO 247 HA 0.02 -0.00 0.53 -0.51 4.44 4.47 1wyeE1 PRO 247 HB2 0.03 0.05 -0.02 -0.04 2.28 2.30 1wyeE1 PRO 247 HB3 0.02 0.01 0.03 -0.04 2.02 2.05 1wyeE1 PRO 247 HG2 0.02 0.05 0.06 -0.04 2.03 2.12 1wyeE1 PRO 247 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 1wyeE1 PRO 247 HD2 0.03 0.13 0.18 -0.04 3.68 3.98 1wyeE1 PRO 247 HD3 0.03 0.13 0.15 -0.04 3.65 3.91 1wyeE1 VAL 248 H 0.01 0.12 0.11 -0.55 8.24 7.93 1wyeE1 VAL 248 HA 0.04 0.30 0.84 -0.75 4.13 4.56 1wyeE1 VAL 248 HB -0.04 -0.08 0.16 -0.04 2.12 2.11 1wyeE1 VAL 248 HG13 0.08 0.02 -0.21 -0.04 0.97 0.82 1wyeE1 VAL 248 HG23 0.02 0.04 -0.08 -0.04 0.95 0.88 1wyeE1 GLU 249 H 0.06 0.50 0.14 -0.55 8.60 8.76 1wyeE1 GLU 249 HA 0.16 0.09 0.74 -0.75 4.29 4.53 1wyeE1 GLU 249 HB2 0.05 0.12 -0.18 -0.04 2.09 2.04 1wyeE1 GLU 249 HB3 0.03 0.04 -0.42 -0.04 1.99 1.60 1wyeE1 GLU 249 HG2 0.01 -0.12 -0.17 -0.04 2.34 2.02 1wyeE1 GLU 249 HG3 0.01 -0.05 -0.40 -0.04 2.34 1.86 1wyeE1 ASP 250 H 0.06 0.68 0.01 -0.55 8.40 8.59 1wyeE1 ASP 250 HA 0.08 -0.07 0.61 -0.75 4.63 4.50 1wyeE1 ASP 250 HB2 -0.01 0.06 -0.37 -0.04 2.71 2.35 1wyeE1 ASP 250 HB3 -0.02 0.40 0.12 -0.04 2.70 3.16 1wyeE1 VAL 251 H 0.09 0.15 0.01 -0.55 8.24 7.94 1wyeE1 VAL 251 HA 0.04 0.14 0.37 -0.75 4.13 3.93 1wyeE1 VAL 251 HB 0.08 0.15 0.11 -0.04 2.12 2.42 1wyeE1 VAL 251 HG13 0.07 -0.05 -0.03 -0.04 0.97 0.92 1wyeE1 VAL 251 HG23 0.05 0.00 0.09 -0.04 0.95 1.05 1wyeE1 THR 252 H 0.05 0.07 -0.44 -0.55 8.28 7.41 1wyeE1 THR 252 HA 0.05 -0.02 0.36 -0.75 4.39 4.02 1wyeE1 THR 252 HB 0.08 -0.03 -0.02 -0.04 4.32 4.30 1wyeE1 THR 252 HG23 0.07 0.02 -0.09 -0.04 1.22 1.18 1wyeE1 GLY 253 H 0.04 0.01 0.14 -0.55 8.43 8.07 1wyeE1 GLY 253 HA2 0.02 -0.13 0.35 -0.51 4.01 3.74 1wyeE1 GLY 253 HA3 0.01 0.29 0.73 -0.51 4.01 4.53 1wyeE1 ALA 254 H 0.02 0.49 -0.19 -0.55 8.40 8.17 1wyeE1 ALA 254 HA -0.02 0.21 0.41 -0.75 4.34 4.19 1wyeE1 ALA 254 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 1wyeE1 GLY 255 H 0.02 0.07 -0.08 -0.55 8.43 7.89 1wyeE1 GLY 255 HA2 0.00 0.11 0.39 -0.51 4.01 4.00 1wyeE1 GLY 255 HA3 0.03 -0.02 0.26 -0.51 4.01 3.77 1wyeE1 ASP 256 H -0.02 0.07 -0.27 -0.55 8.40 7.64 1wyeE1 ASP 256 HA -0.40 0.01 0.39 -0.75 4.63 3.87 1wyeE1 ASP 256 HB2 -0.07 0.18 -0.04 -0.04 2.71 2.73 1wyeE1 ASP 256 HB3 -0.14 0.06 -0.07 -0.04 2.70 2.50 1wyeE1 ALA 257 H -0.10 0.40 -0.30 -0.55 8.40 7.86 1wyeE1 ALA 257 HA -0.13 0.04 0.26 -0.75 4.34 3.75 1wyeE1 ALA 257 HB3 -0.06 0.08 -0.04 -0.04 1.41 1.35 1wyeE1 LEU 258 H -0.09 0.36 -0.31 -0.55 8.37 7.78 1wyeE1 LEU 258 HA -0.03 0.11 0.45 -0.75 4.35 4.13 1wyeE1 LEU 258 HB2 -0.03 0.06 0.04 -0.04 1.64 1.68 1wyeE1 LEU 258 HB3 -0.04 0.05 0.17 -0.04 1.64 1.77 1wyeE1 LEU 258 HG -0.03 -0.07 -0.14 -0.04 1.64 1.36 1wyeE1 LEU 258 HD13 0.00 -0.02 -0.26 -0.04 0.93 0.62 1wyeE1 LEU 258 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 1wyeE1 GLY 259 H -0.15 0.46 0.02 -0.55 8.43 8.22 1wyeE1 GLY 259 HA2 0.07 0.01 0.36 -0.51 4.01 3.93 1wyeE1 GLY 259 HA3 -0.02 -0.03 0.28 -0.51 4.01 3.73 1wyeE1 GLY 260 H -0.64 0.67 -0.17 -0.55 8.43 7.74 1wyeE1 GLY 260 HA2 0.04 -0.00 0.31 -0.51 4.01 3.85 1wyeE1 GLY 260 HA3 -0.23 0.10 0.19 -0.51 4.01 3.55 1wyeE1 THR 261 H -0.09 0.44 -0.22 -0.55 8.28 7.86 1wyeE1 THR 261 HA -0.08 0.23 0.43 -0.75 4.39 4.22 1wyeE1 THR 261 HB -0.01 -0.02 0.20 -0.04 4.32 4.45 1wyeE1 THR 261 HG23 -0.03 -0.00 -0.18 -0.04 1.22 0.97 1wyeE1 PHE 262 H 0.13 0.62 -0.17 -0.55 8.34 8.36 1wyeE1 PHE 262 HA -0.04 0.03 0.25 -0.75 4.62 4.11 1wyeE1 PHE 262 HB2 0.00 0.00 -0.00 -0.04 3.15 3.11 1wyeE1 PHE 262 HB3 -0.02 0.05 0.08 -0.04 3.06 3.13 1wyeE1 PHE 262 HD2 -0.00 0.03 -0.38 -0.04 7.28 6.89 1wyeE1 PHE 262 HE2 0.24 0.05 -0.12 -0.04 7.38 7.51 1wyeE1 PHE 262 HZ 0.11 -0.02 -0.12 -0.04 7.32 7.25 1wyeE1 LEU 263 H 0.11 0.67 -0.14 -0.55 8.37 8.46 1wyeE1 LEU 263 HA -0.33 -0.02 0.31 -0.75 4.35 3.56 1wyeE1 LEU 263 HB2 0.31 0.07 0.00 -0.04 1.64 1.98 1wyeE1 LEU 263 HB3 0.19 -0.01 -0.08 -0.04 1.64 1.70 1wyeE1 LEU 263 HG 0.06 0.34 0.02 -0.04 1.64 2.02 1wyeE1 LEU 263 HD13 0.07 -0.04 -0.18 -0.04 0.93 0.74 1wyeE1 LEU 263 HD23 -0.99 -0.03 -0.10 -0.04 0.89 -0.27 1wyeE1 SER 264 H -0.10 0.43 -0.44 -0.55 8.46 7.80 1wyeE1 SER 264 HA -0.86 0.02 0.16 -0.75 4.49 3.05 1wyeE1 SER 264 HB2 -0.87 -0.08 0.17 -0.04 3.95 3.13 1wyeE1 SER 264 HB3 -0.36 0.09 0.19 -0.04 3.93 3.80 1wyeE1 LEU 265 H -0.30 0.52 -0.13 -0.55 8.37 7.91 1wyeE1 LEU 265 HA -0.47 0.07 0.32 -0.75 4.35 3.51 1wyeE1 LEU 265 HB2 -0.44 0.07 0.05 -0.04 1.64 1.28 1wyeE1 LEU 265 HB3 -1.08 -0.12 -0.03 -0.04 1.64 0.37 1wyeE1 LEU 265 HG -0.40 0.11 0.03 -0.04 1.64 1.33 1wyeE1 LEU 265 HD13 -0.34 -0.01 -0.09 -0.04 0.93 0.44 1wyeE1 LEU 265 HD23 -1.16 -0.01 -0.01 -0.04 0.89 -0.34 1wyeE1 TYR 266 H -0.24 0.50 -0.29 -0.55 8.29 7.72 1wyeE1 TYR 266 HA -0.24 0.03 0.47 -0.75 4.56 4.07 1wyeE1 TYR 266 HB2 -0.45 -0.09 0.02 -0.04 3.06 2.51 1wyeE1 TYR 266 HB3 -0.29 0.21 0.10 -0.04 2.98 2.96 1wyeE1 TYR 266 HD2 -0.67 0.01 -0.19 -0.04 7.15 6.26 1wyeE1 TYR 266 HE2 -0.35 -0.02 -0.06 -0.04 6.85 6.38 1wyeE1 TYR 267 H 0.12 0.45 -0.24 -0.55 8.29 8.08 1wyeE1 TYR 267 HA -0.05 0.04 0.55 -0.75 4.56 4.35 1wyeE1 TYR 267 HB2 -0.05 0.15 0.07 -0.04 3.06 3.19 1wyeE1 TYR 267 HB3 0.03 -0.01 0.06 -0.04 2.98 3.02 1wyeE1 TYR 267 HD2 0.18 0.15 -0.02 -0.04 7.15 7.42 1wyeE1 TYR 267 HE2 0.21 -0.04 -0.08 -0.04 6.85 6.89 1wyeE1 LYS 268 H -0.11 0.29 -0.16 -0.55 8.42 7.89 1wyeE1 LYS 268 HA -0.02 0.12 0.71 -0.75 4.32 4.37 1wyeE1 LYS 268 HB2 -0.21 -0.04 0.11 -0.04 1.87 1.68 1wyeE1 LYS 268 HB3 0.02 -0.09 0.14 -0.04 1.79 1.82 1wyeE1 LYS 268 HG2 -0.13 0.05 -0.06 -0.04 1.46 1.27 1wyeE1 LYS 268 HG3 -0.21 -0.01 -0.00 -0.04 1.46 1.20 1wyeE1 LYS 268 HD2 -0.03 -0.06 0.07 -0.04 1.69 1.63 1wyeE1 LYS 268 HD3 -0.07 0.16 0.05 -0.04 1.68 1.77 1wyeE1 LYS 268 HE2 0.03 -0.10 0.05 -0.04 2.99 2.93 1wyeE1 LYS 268 HE3 -0.02 -0.05 0.05 -0.04 2.99 2.93 1wyeE1 GLY 269 H -0.16 0.34 -0.71 -0.55 8.43 7.34 1wyeE1 GLY 269 HA2 -0.23 0.05 0.27 -0.51 4.01 3.59 1wyeE1 GLY 269 HA3 -0.08 -0.01 0.36 -0.51 4.01 3.77 1wyeE1 PHE 270 H 0.10 0.50 -0.12 -0.55 8.34 8.27 1wyeE1 PHE 270 HA -0.18 -0.00 0.42 -0.75 4.62 4.10 1wyeE1 PHE 270 HB2 -0.24 0.15 -0.22 -0.04 3.15 2.80 1wyeE1 PHE 270 HB3 -0.22 -0.06 -0.19 -0.04 3.06 2.54 1wyeE1 PHE 270 HD2 -0.33 0.01 -0.32 -0.04 7.28 6.59 1wyeE1 PHE 270 HE2 -1.08 0.02 -0.07 -0.04 7.38 6.21 1wyeE1 PHE 270 HZ -0.26 -0.02 -0.04 -0.04 7.32 6.96 1wyeE1 GLU 271 H -0.17 0.09 0.14 -0.55 8.60 8.11 1wyeE1 GLU 271 HA -0.09 0.19 0.70 -0.75 4.29 4.34 1wyeE1 GLU 271 HB2 -0.12 0.06 0.17 -0.04 2.09 2.16 1wyeE1 GLU 271 HB3 -0.07 -0.20 -0.00 -0.04 1.99 1.67 1wyeE1 GLU 271 HG2 -0.07 0.12 0.06 -0.04 2.34 2.41 1wyeE1 GLU 271 HG3 -0.04 -0.00 0.05 -0.04 2.34 2.30 1wyeE1 MET 272 H -0.12 0.22 0.08 -0.55 8.47 8.11 1wyeE1 MET 272 HA -0.00 0.13 0.16 -0.75 4.52 4.05 1wyeE1 MET 272 HB2 -0.57 0.05 0.10 -0.04 2.15 1.68 1wyeE1 MET 272 HB3 -0.48 0.01 -0.09 -0.04 2.03 1.43 1wyeE1 MET 272 HG2 -0.78 0.03 -0.11 -0.04 2.63 1.73 1wyeE1 MET 272 HG3 0.18 -0.05 -0.06 -0.04 2.56 2.59 1wyeE1 MET 272 HE3 -0.10 0.01 -0.02 -0.04 2.10 1.95 1wyeE1 GLU 273 H -0.06 0.08 -0.29 -0.55 8.60 7.78 1wyeE1 GLU 273 HA 0.03 0.09 0.38 -0.75 4.29 4.03 1wyeE1 GLU 273 HB2 -0.47 0.07 -0.09 -0.04 2.09 1.56 1wyeE1 GLU 273 HB3 -1.13 0.04 0.02 -0.04 1.99 0.88 1wyeE1 GLU 273 HG2 -0.12 -0.09 -0.01 -0.04 2.34 2.08 1wyeE1 GLU 273 HG3 -0.23 0.08 -0.01 -0.04 2.34 2.14 1wyeE1 LYS 274 H -0.02 0.10 -0.12 -0.55 8.42 7.82 1wyeE1 LYS 274 HA 0.17 0.06 0.48 -0.75 4.32 4.28 1wyeE1 LYS 274 HB2 -0.08 -0.07 0.11 -0.04 1.87 1.79 1wyeE1 LYS 274 HB3 -0.06 0.08 -0.07 -0.04 1.79 1.70 1wyeE1 LYS 274 HG2 0.12 0.00 0.04 -0.04 1.46 1.58 1wyeE1 LYS 274 HG3 -0.06 -0.01 0.02 -0.04 1.46 1.37 1wyeE1 LYS 274 HD2 -0.69 0.02 -0.05 -0.04 1.69 0.93 1wyeE1 LYS 274 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1wyeE1 LYS 274 HE2 -0.13 -0.01 -0.01 -0.04 2.99 2.81 1wyeE1 LYS 274 HE3 -0.39 -0.02 0.01 -0.04 2.99 2.55 1wyeE1 ALA 275 H 0.12 0.52 -0.34 -0.55 8.40 8.14 1wyeE1 ALA 275 HA 0.02 0.07 0.31 -0.75 4.34 3.99 1wyeE1 ALA 275 HB3 -0.13 0.05 -0.13 -0.04 1.41 1.15 1wyeE1 LEU 276 H 0.36 0.47 -0.20 -0.55 8.37 8.46 1wyeE1 LEU 276 HA 0.35 0.02 0.35 -0.75 4.35 4.32 1wyeE1 LEU 276 HB2 0.27 0.05 0.04 -0.04 1.64 1.95 1wyeE1 LEU 276 HB3 0.31 0.10 0.09 -0.04 1.64 2.09 1wyeE1 LEU 276 HG 0.05 0.01 -0.19 -0.04 1.64 1.46 1wyeE1 LEU 276 HD13 -0.12 -0.02 -0.14 -0.04 0.93 0.60 1wyeE1 LEU 276 HD23 0.02 -0.01 -0.23 -0.04 0.89 0.63 1wyeE1 ASP 277 H 0.29 0.54 -0.15 -0.55 8.40 8.54 1wyeE1 ASP 277 HA 0.18 0.00 0.28 -0.75 4.63 4.33 1wyeE1 ASP 277 HB2 0.35 0.10 0.16 -0.04 2.71 3.27 1wyeE1 ASP 277 HB3 0.27 0.01 -0.10 -0.04 2.70 2.85 1wyeE1 TYR 278 H 0.44 0.47 -0.45 -0.55 8.29 8.20 1wyeE1 TYR 278 HA 0.04 0.03 0.36 -0.75 4.56 4.24 1wyeE1 TYR 278 HB2 0.07 0.19 0.11 -0.04 3.06 3.39 1wyeE1 TYR 278 HB3 -0.04 -0.03 -0.14 -0.04 2.98 2.73 1wyeE1 TYR 278 HD2 0.06 0.00 -0.03 -0.04 7.15 7.15 1wyeE1 TYR 278 HE2 0.15 -0.01 -0.03 -0.04 6.85 6.92 1wyeE1 ALA 279 H 0.21 0.48 -0.21 -0.55 8.40 8.33 1wyeE1 ALA 279 HA 0.03 0.04 0.45 -0.75 4.34 4.11 1wyeE1 ALA 279 HB3 0.14 0.02 0.10 -0.04 1.41 1.63 1wyeE1 ILE 280 H 0.08 0.77 -0.09 -0.55 8.25 8.46 1wyeE1 ILE 280 HA 0.02 -0.07 0.37 -0.75 4.18 3.75 1wyeE1 ILE 280 HB 0.12 0.19 -0.02 -0.04 1.89 2.14 1wyeE1 ILE 280 HG12 0.06 0.12 -0.06 -0.04 1.49 1.57 1wyeE1 ILE 280 HG13 0.04 -0.02 -0.19 -0.04 1.21 1.01 1wyeE1 ILE 280 HG23 0.09 0.02 -0.12 -0.04 0.93 0.88 1wyeE1 ILE 280 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 1wyeE1 VAL 281 H -0.08 0.35 -0.59 -0.55 8.24 7.37 1wyeE1 VAL 281 HA -0.44 0.02 0.49 -0.75 4.13 3.45 1wyeE1 VAL 281 HB -1.51 -0.02 0.03 -0.04 2.12 0.58 1wyeE1 VAL 281 HG13 -0.22 0.10 0.08 -0.04 0.97 0.89 1wyeE1 VAL 281 HG23 -0.77 0.01 -0.06 -0.04 0.95 0.08 1wyeE1 ALA 282 H -0.12 0.30 -0.15 -0.55 8.40 7.88 1wyeE1 ALA 282 HA -0.13 0.09 0.54 -0.75 4.34 4.09 1wyeE1 ALA 282 HB3 -0.07 0.03 0.02 -0.04 1.41 1.35 1wyeE1 SER 283 H -0.06 0.54 -0.26 -0.55 8.46 8.13 1wyeE1 SER 283 HA -0.04 -0.00 0.45 -0.75 4.49 4.14 1wyeE1 SER 283 HB2 -0.02 0.10 0.13 -0.04 3.95 4.12 1wyeE1 SER 283 HB3 0.00 0.16 0.05 -0.04 3.93 4.09 1wyeE1 THR 284 H -0.09 0.47 -0.18 -0.55 8.28 7.93 1wyeE1 THR 284 HA 0.02 -0.02 0.20 -0.75 4.39 3.83 1wyeE1 THR 284 HB 0.08 -0.00 -0.00 -0.04 4.32 4.35 1wyeE1 THR 284 HG23 0.20 0.12 0.03 -0.04 1.22 1.53 1wyeE1 LEU 285 H -0.16 0.52 -0.17 -0.55 8.37 8.01 1wyeE1 LEU 285 HA -0.03 0.01 0.33 -0.75 4.35 3.91 1wyeE1 LEU 285 HB2 -0.11 0.09 0.11 -0.04 1.64 1.69 1wyeE1 LEU 285 HB3 -0.05 -0.00 0.01 -0.04 1.64 1.55 1wyeE1 LEU 285 HG -0.26 0.04 0.07 -0.04 1.64 1.45 1wyeE1 LEU 285 HD13 -0.14 -0.00 -0.03 -0.04 0.93 0.71 1wyeE1 LEU 285 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 1wyeE1 ASN 286 H -0.05 0.43 -0.41 -0.55 8.53 7.96 1wyeE1 ASN 286 HA -0.03 -0.05 0.19 -0.75 4.76 4.13 1wyeE1 ASN 286 HB2 -0.03 0.22 0.12 -0.04 2.88 3.15 1wyeE1 ASN 286 HB3 -0.01 -0.08 -0.01 -0.04 2.79 2.65 1wyeE1 ASN 286 HD21 -0.02 0.36 0.01 -0.04 7.03 7.34 1wyeE1 ASN 286 HD22 -0.03 0.02 -0.09 -0.04 7.74 7.59 1wyeE1 VAL 287 H -0.00 0.39 -0.16 -0.55 8.24 7.92 1wyeE1 VAL 287 HA 0.02 0.02 0.19 -0.75 4.13 3.60 1wyeE1 VAL 287 HB 0.02 0.37 0.11 -0.04 2.12 2.58 1wyeE1 VAL 287 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.79 1wyeE1 VAL 287 HG23 0.03 -0.07 0.02 -0.04 0.95 0.90 1wyeE1 MET 288 H 0.01 0.53 -0.65 -0.55 8.47 7.81 1wyeE1 MET 288 HA 0.03 -0.02 0.32 -0.75 4.52 4.09 1wyeE1 MET 288 HB2 0.01 0.11 0.03 -0.04 2.15 2.26 1wyeE1 MET 288 HB3 0.02 -0.12 0.11 -0.04 2.03 2.00 1wyeE1 MET 288 HG2 0.03 0.13 -0.05 -0.04 2.63 2.70 1wyeE1 MET 288 HG3 0.02 0.22 0.02 -0.04 2.56 2.77 1wyeE1 MET 288 HE3 0.03 -0.01 0.03 -0.04 2.10 2.11 1wyeE1 ILE 289 H -0.01 0.61 -0.12 -0.55 8.25 8.19 1wyeE1 ILE 289 HA -0.00 0.10 0.75 -0.75 4.18 4.28 1wyeE1 ILE 289 HB -0.03 0.01 0.05 -0.04 1.89 1.87 1wyeE1 ILE 289 HG12 -0.02 0.02 -0.14 -0.04 1.49 1.30 1wyeE1 ILE 289 HG13 -0.05 0.19 -0.17 -0.04 1.21 1.15 1wyeE1 ILE 289 HG23 0.00 -0.01 -0.18 -0.04 0.93 0.70 1wyeE1 ILE 289 HD13 -0.06 -0.01 -0.26 -0.04 0.88 0.50 1wyeE1 ARG 290 H -0.02 0.14 0.09 -0.55 8.46 8.11 1wyeE1 ARG 290 HA -0.08 0.03 0.64 -0.75 4.34 4.18 1wyeE1 ARG 290 HB2 0.04 0.00 0.09 -0.04 1.90 1.98 1wyeE1 ARG 290 HB3 0.05 -0.06 -0.06 -0.04 1.80 1.68 1wyeE1 ARG 290 HG2 -0.02 0.01 -0.07 -0.04 1.67 1.55 1wyeE1 ARG 290 HG3 -0.00 -0.01 -0.03 -0.04 1.67 1.59 1wyeE1 ARG 290 HD2 0.03 -0.05 -0.12 -0.04 3.22 3.04 1wyeE1 ARG 290 HD3 -0.02 0.16 -0.03 -0.04 3.22 3.29 1wyeE1 GLY 291 H -0.24 0.07 -0.06 -0.55 8.43 7.65 1wyeE1 GLY 291 HA2 -0.74 -0.11 0.33 -0.51 4.01 2.97 1wyeE1 GLY 291 HA3 -0.64 0.21 0.78 -0.51 4.01 3.86 1wyeE1 ASP 292 H -0.19 0.10 0.11 -0.55 8.40 7.88 1wyeE1 ASP 292 HA -0.04 0.32 0.61 -0.75 4.63 4.76 1wyeE1 ASP 292 HB2 -0.02 0.05 0.10 -0.04 2.71 2.79 1wyeE1 ASP 292 HB3 0.01 -0.03 0.05 -0.04 2.70 2.69 1wyeE1 GLN 293 H -0.06 -0.04 -0.03 -0.55 8.47 7.79 1wyeE1 GLN 293 HA 0.06 0.29 0.84 -0.75 4.36 4.80 1wyeE1 GLN 293 HB2 0.22 -0.01 0.04 -0.04 2.15 2.36 1wyeE1 GLN 293 HB3 0.35 0.11 -0.05 -0.04 2.02 2.38 1wyeE1 GLN 293 HG2 0.13 0.09 -0.10 -0.04 2.40 2.48 1wyeE1 GLN 293 HG3 0.08 -0.16 -0.31 -0.04 2.39 1.96 1wyeE1 GLN 293 HE21 0.17 -0.02 -0.35 -0.04 6.97 6.72 1wyeE1 GLN 293 HE22 0.09 -0.15 -0.33 -0.04 7.69 7.26 1wyeE1 GLU 294 H 0.03 0.01 -0.04 -0.55 8.60 8.06 1wyeE1 GLU 294 HA 0.22 0.14 0.14 -0.75 4.29 4.04 1wyeE1 GLU 294 HB2 0.10 0.09 -0.01 -0.04 2.09 2.24 1wyeE1 GLU 294 HB3 0.29 0.02 0.07 -0.04 1.99 2.32 1wyeE1 GLU 294 HG2 -0.06 0.00 0.03 -0.04 2.34 2.27 1wyeE1 GLU 294 HG3 0.06 0.10 0.03 -0.04 2.34 2.48 1wyeE1 ASN 295 H 0.01 0.02 -0.61 -0.55 8.53 7.41 1wyeE1 ASN 295 HA 0.01 0.16 0.39 -0.75 4.76 4.56 1wyeE1 ASN 295 HB2 -0.02 -0.01 -0.17 -0.04 2.88 2.64 1wyeE1 ASN 295 HB3 -0.02 -0.01 -0.33 -0.04 2.79 2.38 1wyeE1 ASN 295 HD21 -0.00 -0.08 -0.10 -0.04 7.03 6.81 1wyeE1 ASN 295 HD22 -0.01 0.32 -0.30 -0.04 7.74 7.70 1wyeE1 LEU 296 H 0.03 0.38 -0.49 -0.55 8.37 7.74 1wyeE1 LEU 296 HA -0.03 0.02 0.12 -0.75 4.35 3.71 1wyeE1 LEU 296 HB2 0.02 0.08 0.07 -0.04 1.64 1.78 1wyeE1 LEU 296 HB3 -0.01 0.05 -0.11 -0.04 1.64 1.52 1wyeE1 LEU 296 HG 0.01 -0.06 0.05 -0.04 1.64 1.60 1wyeE1 LEU 296 HD13 0.04 -0.04 -0.03 -0.04 0.93 0.86 1wyeE1 LEU 296 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 1wyeE1 PRO 297 HA -0.03 -0.00 0.40 -0.51 4.44 4.30 1wyeE1 PRO 297 HB2 -0.08 0.07 -0.10 -0.04 2.28 2.13 1wyeE1 PRO 297 HB3 -0.08 0.03 0.02 -0.04 2.02 1.95 1wyeE1 PRO 297 HG2 -0.09 -0.01 0.01 -0.04 2.03 1.90 1wyeE1 PRO 297 HG3 -0.13 0.05 0.01 -0.04 2.03 1.92 1wyeE1 PRO 297 HD2 -0.06 0.01 0.16 -0.04 3.68 3.75 1wyeE1 PRO 297 HD3 -0.06 0.20 0.15 -0.04 3.65 3.90 1wyeE1 THR 298 H -0.03 0.01 0.19 -0.55 8.28 7.90 1wyeE1 THR 298 HA -0.03 0.45 0.72 -0.75 4.39 4.77 1wyeE1 THR 298 HB -0.02 0.04 0.20 -0.04 4.32 4.50 1wyeE1 THR 298 HG23 -0.01 -0.26 0.04 -0.04 1.22 0.96 1wyeE1 THR 299 H -0.02 0.41 0.22 -0.55 8.28 8.34 1wyeE1 THR 299 HA 0.07 0.10 0.43 -0.75 4.39 4.23 1wyeE1 THR 299 HB 0.04 -0.04 0.11 -0.04 4.32 4.39 1wyeE1 THR 299 HG23 0.12 0.00 0.01 -0.04 1.22 1.32 1wyeE1 LYS 300 H 0.02 0.14 -0.09 -0.55 8.42 7.94 1wyeE1 LYS 300 HA 0.05 0.09 0.40 -0.75 4.32 4.11 1wyeE1 LYS 300 HB2 0.01 0.05 0.12 -0.04 1.87 2.01 1wyeE1 LYS 300 HB3 0.01 -0.03 0.05 -0.04 1.79 1.77 1wyeE1 LYS 300 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.37 1wyeE1 LYS 300 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 1wyeE1 LYS 300 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 1wyeE1 LYS 300 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1wyeE1 LYS 300 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 1wyeE1 LYS 300 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1wyeE1 ASP 301 H -0.00 0.07 -0.16 -0.55 8.40 7.77 1wyeE1 ASP 301 HA 0.01 0.02 0.40 -0.75 4.63 4.30 1wyeE1 ASP 301 HB2 -0.03 0.07 0.12 -0.04 2.71 2.83 1wyeE1 ASP 301 HB3 -0.01 0.07 0.03 -0.04 2.70 2.75 1wyeE1 ILE 302 H -0.03 0.46 -0.45 -0.55 8.25 7.67 1wyeE1 ILE 302 HA -0.16 0.04 0.39 -0.75 4.18 3.70 1wyeE1 ILE 302 HB -0.10 0.11 0.12 -0.04 1.89 1.97 1wyeE1 ILE 302 HG12 -0.20 -0.06 -0.10 -0.04 1.49 1.09 1wyeE1 ILE 302 HG13 -0.10 0.06 -0.12 -0.04 1.21 1.01 1wyeE1 ILE 302 HG23 -0.54 -0.03 -0.09 -0.04 0.93 0.23 1wyeE1 ILE 302 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.66 1wyeE1 GLU 303 H -0.02 0.53 -0.06 -0.55 8.60 8.50 1wyeE1 GLU 303 HA -0.06 -0.02 0.40 -0.75 4.29 3.86 1wyeE1 GLU 303 HB2 0.05 0.16 0.22 -0.04 2.09 2.49 1wyeE1 GLU 303 HB3 0.05 -0.07 0.02 -0.04 1.99 1.96 1wyeE1 GLU 303 HG2 0.19 -0.06 0.02 -0.04 2.34 2.46 1wyeE1 GLU 303 HG3 0.20 0.04 0.05 -0.04 2.34 2.58 1wyeE1 THR 304 H 0.02 0.47 -0.19 -0.55 8.28 8.03 1wyeE1 THR 304 HA 0.01 -0.02 0.41 -0.75 4.39 4.04 1wyeE1 THR 304 HB 0.03 0.13 0.15 -0.04 4.32 4.59 1wyeE1 THR 304 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 1wyeE1 PHE 305 H 0.12 0.58 -0.06 -0.55 8.34 8.42 1wyeE1 PHE 305 HA -0.09 -0.02 0.32 -0.75 4.62 4.08 1wyeE1 PHE 305 HB2 -0.11 -0.02 0.12 -0.04 3.15 3.10 1wyeE1 PHE 305 HB3 -0.14 0.19 0.22 -0.04 3.06 3.29 1wyeE1 PHE 305 HD2 -0.17 0.02 -0.14 -0.04 7.28 6.95 1wyeE1 PHE 305 HE2 -0.47 -0.01 -0.09 -0.04 7.38 6.76 1wyeE1 PHE 305 HZ -1.58 -0.04 -0.09 -0.04 7.32 5.56 1wyeE1 LEU 306 H 0.14 0.63 -0.21 -0.55 8.37 8.38 1wyeE1 LEU 306 HA 0.09 0.03 0.20 -0.75 4.35 3.92 1wyeE1 LEU 306 HB2 -0.01 0.05 0.12 -0.04 1.64 1.75 1wyeE1 LEU 306 HB3 0.04 -0.08 -0.09 -0.04 1.64 1.48 1wyeE1 LEU 306 HG -0.04 0.15 -0.03 -0.04 1.64 1.68 1wyeE1 LEU 306 HD13 -0.37 -0.04 -0.13 -0.04 0.93 0.35 1wyeE1 LEU 306 HD23 0.17 -0.01 -0.09 -0.04 0.89 0.93 1wyeE1 ARG 307 H 0.01 0.75 0.01 -0.55 8.46 8.67 1wyeE1 ARG 307 HA 0.00 -0.05 0.53 -0.75 4.34 4.07 1wyeE1 ARG 307 HB2 0.01 0.03 0.14 -0.04 1.90 2.04 1wyeE1 ARG 307 HB3 -0.00 0.08 0.15 -0.04 1.80 1.99 1wyeE1 ARG 307 HG2 -0.00 -0.03 -0.03 -0.04 1.67 1.56 1wyeE1 ARG 307 HG3 0.01 -0.05 0.06 -0.04 1.67 1.65 1wyeE1 ARG 307 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 1wyeE1 ARG 307 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.12 1wyeE1 GLU 308 H -0.05 0.71 -0.15 -0.55 8.60 8.57 1wyeE1 GLU 308 HA -0.05 0.00 0.52 -0.75 4.29 4.01 1wyeE1 GLU 308 HB2 -0.06 0.19 0.07 -0.04 2.09 2.25 1wyeE1 GLU 308 HB3 -0.10 -0.02 0.16 -0.04 1.99 1.98 1wyeE1 GLU 308 HG2 -0.04 -0.04 0.05 -0.04 2.34 2.26 1wyeE1 GLU 308 HG3 -0.04 -0.02 0.04 -0.04 2.34 2.27 1wyeE1 MET 309 H -0.08 0.25 -1.00 -0.55 8.47 7.09 1wyeE1 MET 309 HA -0.10 0.05 0.47 -0.75 4.52 4.18 1wyeE1 MET 309 HB2 -0.18 0.07 0.04 -0.04 2.15 2.03 1wyeE1 MET 309 HB3 -0.07 -0.08 0.18 -0.04 2.03 2.01 1wyeE1 MET 309 HG2 -0.34 0.18 -0.05 -0.04 2.63 2.38 1wyeE1 MET 309 HG3 -0.90 0.09 -0.13 -0.04 2.56 1.58 1wyeE1 MET 309 HE3 0.14 -0.01 0.03 -0.04 2.10 2.22 1wyeE1 LYS 310 H -0.03 0.21 -0.07 -0.55 8.42 7.98 1wyeE1 LYS 310 HA -0.00 0.12 0.23 -0.75 4.32 3.92