============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 5 0.840 36.589 35.352 34.347 -99.200 -91.000 TRP 6 1.040 43.861 34.232 31.915 -99.200 -91.000 TRP6 6 1.020 44.057 32.918 29.958 -99.200 -91.000 TRP 9 1.040 39.935 25.059 38.518 -99.200 -91.000 TRP6 9 1.020 39.366 22.892 37.764 -99.200 -91.000 TYR 26 0.840 41.625 30.578 24.834 -99.200 -91.000 TRP 30 1.040 45.403 19.282 26.793 -99.200 -91.000 TRP6 30 1.020 44.488 20.562 25.020 -99.200 -91.000 PHE 36 1.000 43.128 21.612 30.046 -99.200 -91.000 TRP 42 1.040 32.323 39.336 27.035 -99.200 -91.000 TRP6 42 1.020 32.348 37.590 25.438 -99.200 -91.000 PHE 48 1.000 18.465 38.785 26.807 -99.200 -91.000 TYR 53 0.840 34.292 29.302 18.105 -99.200 -91.000 TRP 58 1.040 39.401 21.178 18.456 -99.200 -91.000 TRP6 58 1.020 39.658 21.526 20.783 -99.200 -91.000 TYR 65 0.840 34.223 17.892 26.686 -99.200 -91.000 TYR 69 0.840 33.098 25.966 31.976 -99.200 -91.000 TRP 71 1.040 30.674 27.461 36.483 -99.200 -91.000 TRP6 71 1.020 30.061 25.619 37.833 -99.200 -91.000 TYR 79 0.840 26.229 28.754 30.521 -99.200 -91.000 TYR 80 0.840 30.504 21.929 29.804 -99.200 -91.000 TRP 85 1.040 33.586 15.307 19.630 -99.200 -91.000 TRP6 85 1.020 31.718 16.338 18.601 -99.200 -91.000 TYR 88 0.840 32.933 11.319 26.311 -99.200 -91.000 TYR 94 0.840 17.522 13.577 22.177 -99.200 -91.000 TYR 105 0.840 25.111 23.508 18.269 -99.200 -91.000 TYR 108 0.840 23.229 14.643 24.605 -99.200 -91.000 TYR 113 0.840 25.338 12.569 41.211 -99.200 -91.000 PHE 125 1.000 28.705 21.042 39.383 -99.200 -91.000 TYR 128 0.840 20.323 23.423 32.618 -99.200 -91.000 TRP 129 1.040 26.413 18.513 29.206 -99.200 -91.000 TRP6 129 1.020 28.760 18.508 28.899 -99.200 -91.000 PHE 146 1.000 24.148 30.927 26.389 -99.200 -91.000 HIS 149 0.900 22.944 26.596 21.461 -99.200 -91.000 TRP 153 1.040 20.100 24.501 26.530 -99.200 -91.000 TRP6 153 1.020 21.969 25.601 27.484 -99.200 -91.000 HIS 156 0.900 13.649 20.502 24.776 -99.200 -91.000 TRP 164 1.040 22.615 35.112 33.937 -99.200 -91.000 TRP6 164 1.020 22.935 33.719 32.066 -99.200 -91.000 TYR 166 0.840 33.770 31.326 34.890 -99.200 -91.000 TYR 174 0.840 38.930 13.252 33.329 -99.200 -91.000 TRP 185 1.040 34.936 38.724 16.889 -99.200 -91.000 TRP6 185 1.020 36.091 36.845 16.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xnbA1 ALA 1 HA 0.22 -0.05 0.20 -0.75 4.34 3.96 1xnbA1 ALA 1 HB3 0.34 -0.00 0.03 -0.04 1.41 1.73 1xnbA1 SER 2 H 0.23 0.07 0.11 -0.55 8.46 8.32 1xnbA1 SER 2 HA 0.15 0.08 0.72 -0.75 4.49 4.69 1xnbA1 SER 2 HB2 0.14 -0.05 0.12 -0.04 3.95 4.12 1xnbA1 SER 2 HB3 0.09 0.14 0.04 -0.04 3.93 4.16 1xnbA1 THR 3 H 0.02 0.12 0.17 -0.55 8.28 8.04 1xnbA1 THR 3 HA -0.72 0.09 0.64 -0.75 4.39 3.64 1xnbA1 THR 3 HB -0.38 -0.00 0.24 -0.04 4.32 4.15 1xnbA1 THR 3 HG23 -0.43 0.01 -0.05 -0.04 1.22 0.71 1xnbA1 ASP 4 H -0.24 0.37 0.39 -0.55 8.40 8.37 1xnbA1 ASP 4 HA 0.02 0.23 0.84 -0.75 4.63 4.96 1xnbA1 ASP 4 HB2 0.10 -0.01 0.20 -0.04 2.71 2.96 1xnbA1 ASP 4 HB3 0.10 0.07 -0.06 -0.04 2.70 2.77 1xnbA1 TYR 5 H -0.03 0.37 0.15 -0.55 8.29 8.22 1xnbA1 TYR 5 HA 0.03 0.21 0.81 -0.75 4.56 4.86 1xnbA1 TYR 5 HB2 0.04 -0.10 -0.44 -0.04 3.06 2.52 1xnbA1 TYR 5 HB3 -0.04 -0.09 -0.54 -0.04 2.98 2.27 1xnbA1 TYR 5 HD2 -0.06 -0.02 -0.25 -0.04 7.15 6.77 1xnbA1 TYR 5 HE2 -0.45 -0.02 -0.14 -0.04 6.85 6.20 1xnbA1 TRP 6 H -0.52 0.25 0.06 -0.55 7.97 7.21 1xnbA1 TRP 6 HA -0.29 0.23 0.90 -0.75 4.62 4.71 1xnbA1 TRP 6 HB2 -0.18 0.05 -0.03 -0.04 3.23 3.03 1xnbA1 TRP 6 HB3 -0.27 -0.03 0.10 -0.04 3.23 3.00 1xnbA1 TRP 6 HD1 -0.14 -0.02 -0.05 -0.04 7.22 6.96 1xnbA1 TRP 6 HE1 -0.07 0.00 -0.09 -0.04 10.20 10.01 1xnbA1 TRP 6 HE3 -0.20 0.05 -0.01 -0.04 7.59 7.39 1xnbA1 TRP 6 HZ2 -0.03 0.01 -0.26 -0.04 7.44 7.12 1xnbA1 TRP 6 HZ3 -0.27 -0.05 -0.12 -0.04 7.13 6.65 1xnbA1 TRP 6 HH2 0.03 -0.03 -0.25 -0.04 7.19 6.89 1xnbA1 GLN 7 H -0.54 0.79 0.22 -0.55 8.47 8.39 1xnbA1 GLN 7 HA -0.57 0.11 0.77 -0.75 4.36 3.91 1xnbA1 GLN 7 HB2 -0.24 -0.02 -0.19 -0.04 2.15 1.66 1xnbA1 GLN 7 HB3 -0.34 0.01 -0.01 -0.04 2.02 1.64 1xnbA1 GLN 7 HG2 -0.11 -0.03 -0.30 -0.04 2.40 1.92 1xnbA1 GLN 7 HG3 -0.24 0.10 -0.44 -0.04 2.39 1.77 1xnbA1 GLN 7 HE21 0.03 0.01 -0.12 -0.04 6.97 6.85 1xnbA1 GLN 7 HE22 0.06 0.01 -0.14 -0.04 7.69 7.57 1xnbA1 ASN 8 H -0.44 0.22 -0.03 -0.55 8.53 7.73 1xnbA1 ASN 8 HA -0.47 0.14 0.79 -0.75 4.76 4.46 1xnbA1 ASN 8 HB2 -1.28 0.03 -0.21 -0.04 2.88 1.38 1xnbA1 ASN 8 HB3 -0.41 0.01 0.08 -0.04 2.79 2.43 1xnbA1 ASN 8 HD21 0.07 0.00 -0.01 -0.04 7.03 7.06 1xnbA1 ASN 8 HD22 0.19 0.00 -0.01 -0.04 7.74 7.88 1xnbA1 TRP 9 H 0.06 0.71 0.22 -0.55 7.97 8.42 1xnbA1 TRP 9 HA -0.07 0.21 1.04 -0.75 4.62 5.05 1xnbA1 TRP 9 HB2 -0.07 0.00 -0.06 -0.04 3.23 3.06 1xnbA1 TRP 9 HB3 -0.05 -0.01 0.07 -0.04 3.23 3.19 1xnbA1 TRP 9 HD1 -0.02 0.02 0.01 -0.04 7.22 7.19 1xnbA1 TRP 9 HE1 0.01 0.00 -0.06 -0.04 10.20 10.12 1xnbA1 TRP 9 HE3 0.00 -0.15 -0.27 -0.04 7.59 7.13 1xnbA1 TRP 9 HZ2 0.06 0.02 -0.09 -0.04 7.44 7.38 1xnbA1 TRP 9 HZ3 0.04 -0.07 -0.41 -0.04 7.13 6.65 1xnbA1 TRP 9 HH2 0.09 -0.02 -0.10 -0.04 7.19 7.12 1xnbA1 THR 10 H -0.83 0.36 0.24 -0.55 8.28 7.49 1xnbA1 THR 10 HA -0.62 0.20 0.93 -0.75 4.39 4.14 1xnbA1 THR 10 HB -0.21 0.07 -0.09 -0.04 4.32 4.05 1xnbA1 THR 10 HG23 -0.25 0.03 -0.03 -0.04 1.22 0.93 1xnbA1 ASP 11 H -0.61 0.52 0.30 -0.55 8.40 8.07 1xnbA1 ASP 11 HA -0.46 0.19 0.78 -0.75 4.63 4.39 1xnbA1 ASP 11 HB2 0.00 0.05 0.23 -0.04 2.71 2.96 1xnbA1 ASP 11 HB3 -0.08 0.05 0.15 -0.04 2.70 2.78 1xnbA1 GLY 12 H -0.29 0.01 -0.38 -0.55 8.43 7.22 1xnbA1 GLY 12 HA2 -0.13 0.05 0.22 -0.51 4.01 3.64 1xnbA1 GLY 12 HA3 -0.10 0.19 0.58 -0.51 4.01 4.17 1xnbA1 GLY 13 H -0.08 -0.07 -0.23 -0.55 8.43 7.50 1xnbA1 GLY 13 HA2 -0.03 0.13 0.55 -0.51 4.01 4.15 1xnbA1 GLY 13 HA3 -0.02 -0.05 0.25 -0.51 4.01 3.68 1xnbA1 GLY 14 H -0.02 0.08 0.19 -0.55 8.43 8.13 1xnbA1 GLY 14 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 1xnbA1 GLY 14 HA3 0.00 0.25 0.24 -0.51 4.01 3.98 1xnbA1 ILE 15 H 0.00 0.60 0.22 -0.55 8.25 8.52 1xnbA1 ILE 15 HA -0.03 0.18 0.83 -0.75 4.18 4.41 1xnbA1 ILE 15 HB -0.00 -0.08 0.13 -0.04 1.89 1.90 1xnbA1 ILE 15 HG12 -0.01 0.00 -0.06 -0.04 1.49 1.38 1xnbA1 ILE 15 HG13 -0.01 -0.01 -0.05 -0.04 1.21 1.10 1xnbA1 ILE 15 HG23 -0.01 0.00 -0.18 -0.04 0.93 0.70 1xnbA1 ILE 15 HD13 -0.02 0.05 -0.20 -0.04 0.88 0.67 1xnbA1 VAL 16 H -0.07 0.29 0.01 -0.55 8.24 7.92 1xnbA1 VAL 16 HA -0.15 0.15 0.78 -0.75 4.13 4.17 1xnbA1 VAL 16 HB -0.18 0.01 0.06 -0.04 2.12 1.97 1xnbA1 VAL 16 HG13 -0.39 -0.01 -0.21 -0.04 0.97 0.32 1xnbA1 VAL 16 HG23 -0.43 0.01 -0.30 -0.04 0.95 0.19 1xnbA1 ASN 17 H 0.02 0.82 0.18 -0.55 8.53 9.00 1xnbA1 ASN 17 HA 0.03 0.16 0.87 -0.75 4.76 5.06 1xnbA1 ASN 17 HB2 0.02 -0.01 0.04 -0.04 2.88 2.89 1xnbA1 ASN 17 HB3 0.05 0.00 0.24 -0.04 2.79 3.04 1xnbA1 ASN 17 HD21 0.04 -0.01 -0.12 -0.04 7.03 6.90 1xnbA1 ASN 17 HD22 0.04 0.04 0.01 -0.04 7.74 7.79 1xnbA1 ALA 18 H 0.09 0.27 0.01 -0.55 8.40 8.23 1xnbA1 ALA 18 HA 0.24 0.25 0.97 -0.75 4.34 5.05 1xnbA1 ALA 18 HB3 0.24 -0.00 -0.01 -0.04 1.41 1.60 1xnbA1 VAL 19 H 0.29 0.71 0.34 -0.55 8.24 9.03 1xnbA1 VAL 19 HA 0.04 0.18 0.95 -0.75 4.13 4.55 1xnbA1 VAL 19 HB 0.09 -0.10 0.11 -0.04 2.12 2.19 1xnbA1 VAL 19 HG13 -0.02 0.00 -0.26 -0.04 0.97 0.65 1xnbA1 VAL 19 HG23 0.07 0.02 -0.20 -0.04 0.95 0.80 1xnbA1 ASN 20 H -0.30 0.20 0.08 -0.55 8.53 7.97 1xnbA1 ASN 20 HA -1.05 0.11 0.69 -0.75 4.76 3.76 1xnbA1 ASN 20 HB2 -1.83 -0.03 0.06 -0.04 2.88 1.04 1xnbA1 ASN 20 HB3 -0.63 -0.03 0.22 -0.04 2.79 2.31 1xnbA1 ASN 20 HD21 -0.54 -0.00 -0.03 -0.04 7.03 6.41 1xnbA1 ASN 20 HD22 -1.04 -0.04 0.01 -0.04 7.74 6.63 1xnbA1 GLY 21 H -0.11 0.33 0.21 -0.55 8.43 8.32 1xnbA1 GLY 21 HA2 -0.08 0.02 0.49 -0.51 4.01 3.93 1xnbA1 GLY 21 HA3 -0.03 -0.05 0.21 -0.51 4.01 3.63 1xnbA1 SER 22 H -0.03 0.02 0.11 -0.55 8.46 8.02 1xnbA1 SER 22 HA -0.05 0.12 0.53 -0.75 4.49 4.34 1xnbA1 SER 22 HB2 -0.02 -0.01 0.09 -0.04 3.95 3.97 1xnbA1 SER 22 HB3 -0.03 0.02 0.12 -0.04 3.93 3.99 1xnbA1 GLY 23 H -0.02 0.10 0.20 -0.55 8.43 8.16 1xnbA1 GLY 23 HA2 0.01 0.04 0.41 -0.51 4.01 3.96 1xnbA1 GLY 23 HA3 0.01 -0.03 0.46 -0.51 4.01 3.94 1xnbA1 GLY 24 H 0.08 0.10 0.26 -0.55 8.43 8.32 1xnbA1 GLY 24 HA2 0.08 0.13 0.75 -0.51 4.01 4.45 1xnbA1 GLY 24 HA3 0.16 0.32 0.58 -0.51 4.01 4.56 1xnbA1 ASN 25 H 0.06 0.53 -0.28 -0.55 8.53 8.30 1xnbA1 ASN 25 HA 0.12 0.26 1.01 -0.75 4.76 5.39 1xnbA1 ASN 25 HB2 0.05 -0.08 0.06 -0.04 2.88 2.87 1xnbA1 ASN 25 HB3 0.03 0.07 0.08 -0.04 2.79 2.93 1xnbA1 ASN 25 HD21 0.02 -0.06 -0.09 -0.04 7.03 6.87 1xnbA1 ASN 25 HD22 0.05 -0.02 -0.17 -0.04 7.74 7.55 1xnbA1 TYR 26 H -0.04 0.64 0.48 -0.55 8.29 8.82 1xnbA1 TYR 26 HA 0.04 0.06 0.68 -0.75 4.56 4.58 1xnbA1 TYR 26 HB2 0.40 0.11 0.21 -0.04 3.06 3.74 1xnbA1 TYR 26 HB3 0.23 0.06 -0.09 -0.04 2.98 3.13 1xnbA1 TYR 26 HD2 0.26 0.08 -0.21 -0.04 7.15 7.24 1xnbA1 TYR 26 HE2 0.16 0.02 -0.07 -0.04 6.85 6.92 1xnbA1 SER 27 H 0.31 0.48 0.40 -0.55 8.46 9.10 1xnbA1 SER 27 HA 0.13 0.16 0.76 -0.75 4.49 4.79 1xnbA1 SER 27 HB2 0.12 0.10 0.23 -0.04 3.95 4.37 1xnbA1 SER 27 HB3 0.08 -0.02 0.08 -0.04 3.93 4.03 1xnbA1 VAL 28 H 0.28 0.61 0.35 -0.55 8.24 8.93 1xnbA1 VAL 28 HA 0.25 0.35 0.88 -0.75 4.13 4.85 1xnbA1 VAL 28 HB 0.52 -0.08 -0.10 -0.04 2.12 2.43 1xnbA1 VAL 28 HG13 0.11 -0.00 -0.30 -0.04 0.97 0.73 1xnbA1 VAL 28 HG23 0.42 0.01 -0.27 -0.04 0.95 1.07 1xnbA1 ASN 29 H 0.17 0.58 0.24 -0.55 8.53 8.98 1xnbA1 ASN 29 HA 0.08 0.23 0.96 -0.75 4.76 5.27 1xnbA1 ASN 29 HB2 0.05 -0.06 0.17 -0.04 2.88 2.99 1xnbA1 ASN 29 HB3 -0.01 0.04 0.08 -0.04 2.79 2.86 1xnbA1 ASN 29 HD21 0.05 -0.01 -0.09 -0.04 7.03 6.95 1xnbA1 ASN 29 HD22 0.05 0.00 -0.01 -0.04 7.74 7.75 1xnbA1 TRP 30 H -0.11 0.68 0.27 -0.55 7.97 8.26 1xnbA1 TRP 30 HA -0.15 0.29 0.96 -0.75 4.62 4.96 1xnbA1 TRP 30 HB2 -0.34 0.10 0.04 -0.04 3.23 2.99 1xnbA1 TRP 30 HB3 -0.42 -0.06 -0.26 -0.04 3.23 2.46 1xnbA1 TRP 30 HD1 0.11 0.20 -0.51 -0.04 7.22 6.98 1xnbA1 TRP 30 HE1 0.16 -0.00 -0.57 -0.04 10.20 9.74 1xnbA1 TRP 30 HE3 0.06 -0.06 -0.57 -0.04 7.59 6.98 1xnbA1 TRP 30 HZ2 0.01 0.01 -0.31 -0.04 7.44 7.11 1xnbA1 TRP 30 HZ3 0.18 -0.00 -0.52 -0.04 7.13 6.74 1xnbA1 TRP 30 HH2 -0.14 0.04 -0.35 -0.04 7.19 6.70 1xnbA1 SER 31 H 0.10 0.68 0.29 -0.55 8.46 8.99 1xnbA1 SER 31 HA -0.05 0.03 0.93 -0.75 4.49 4.66 1xnbA1 SER 31 HB2 -0.05 0.04 -0.22 -0.04 3.95 3.67 1xnbA1 SER 31 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 1xnbA1 ASN 32 H 0.03 0.14 0.02 -0.55 8.53 8.18 1xnbA1 ASN 32 HA 0.03 0.04 0.24 -0.75 4.76 4.33 1xnbA1 ASN 32 HB2 0.00 0.03 -0.08 -0.04 2.88 2.79 1xnbA1 ASN 32 HB3 -0.00 0.03 0.14 -0.04 2.79 2.91 1xnbA1 ASN 32 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.96 1xnbA1 ASN 32 HD22 -0.01 -0.00 -0.15 -0.04 7.74 7.53 1xnbA1 THR 33 H 0.16 0.24 -0.06 -0.55 8.28 8.08 1xnbA1 THR 33 HA 0.04 0.24 0.15 -0.75 4.39 4.06 1xnbA1 THR 33 HB 0.16 -0.08 -0.18 -0.04 4.32 4.18 1xnbA1 THR 33 HG23 0.10 0.01 -0.25 -0.04 1.22 1.03 1xnbA1 GLY 34 H 0.04 0.24 -0.10 -0.55 8.43 8.05 1xnbA1 GLY 34 HA2 -0.05 0.20 0.77 -0.51 4.01 4.43 1xnbA1 GLY 34 HA3 0.03 -0.03 0.40 -0.51 4.01 3.90 1xnbA1 ASN 35 H 0.12 0.12 0.20 -0.55 8.53 8.43 1xnbA1 ASN 35 HA 0.21 0.43 0.93 -0.75 4.76 5.58 1xnbA1 ASN 35 HB2 0.42 -0.01 0.03 -0.04 2.88 3.29 1xnbA1 ASN 35 HB3 0.39 -0.05 0.12 -0.04 2.79 3.20 1xnbA1 ASN 35 HD21 0.08 -0.05 -0.06 -0.04 7.03 6.96 1xnbA1 ASN 35 HD22 0.10 0.43 0.27 -0.04 7.74 8.50 1xnbA1 PHE 36 H -0.24 0.53 0.34 -0.55 8.34 8.42 1xnbA1 PHE 36 HA -0.02 0.14 0.63 -0.75 4.62 4.61 1xnbA1 PHE 36 HB2 -0.15 0.17 0.12 -0.04 3.15 3.26 1xnbA1 PHE 36 HB3 -0.17 -0.08 -0.12 -0.04 3.06 2.65 1xnbA1 PHE 36 HD2 -0.17 0.03 -0.35 -0.04 7.28 6.74 1xnbA1 PHE 36 HE2 -0.64 0.01 -0.28 -0.04 7.38 6.43 1xnbA1 PHE 36 HZ -2.61 0.00 -0.36 -0.04 7.32 4.31 1xnbA1 VAL 37 H 0.33 0.70 0.25 -0.55 8.24 8.97 1xnbA1 VAL 37 HA -0.21 0.25 0.92 -0.75 4.13 4.33 1xnbA1 VAL 37 HB 0.02 -0.06 -0.01 -0.04 2.12 2.03 1xnbA1 VAL 37 HG13 -0.54 -0.00 -0.28 -0.04 0.97 0.10 1xnbA1 VAL 37 HG23 -0.15 -0.01 -0.28 -0.04 0.95 0.47 1xnbA1 VAL 38 H -0.06 0.66 0.27 -0.55 8.24 8.56 1xnbA1 VAL 38 HA -0.38 0.34 0.89 -0.75 4.13 4.23 1xnbA1 VAL 38 HB 0.09 -0.04 0.04 -0.04 2.12 2.17 1xnbA1 VAL 38 HG13 -0.34 0.02 -0.10 -0.04 0.97 0.52 1xnbA1 VAL 38 HG23 0.02 -0.03 -0.21 -0.04 0.95 0.68 1xnbA1 GLY 39 H -0.73 0.65 0.33 -0.55 8.43 8.14 1xnbA1 GLY 39 HA2 -1.14 0.08 0.44 -0.51 4.01 2.88 1xnbA1 GLY 39 HA3 -0.27 0.05 0.28 -0.51 4.01 3.56 1xnbA1 LYS 40 H -0.07 0.39 0.28 -0.55 8.42 8.45 1xnbA1 LYS 40 HA 0.02 0.28 1.06 -0.75 4.32 4.93 1xnbA1 LYS 40 HB2 0.23 0.03 0.13 -0.04 1.87 2.22 1xnbA1 LYS 40 HB3 0.01 0.01 0.11 -0.04 1.79 1.88 1xnbA1 LYS 40 HG2 0.32 0.04 0.10 -0.04 1.46 1.87 1xnbA1 LYS 40 HG3 0.37 -0.10 -0.22 -0.04 1.46 1.47 1xnbA1 LYS 40 HD2 0.24 0.02 -0.45 -0.04 1.69 1.46 1xnbA1 LYS 40 HD3 0.07 0.01 0.01 -0.04 1.68 1.72 1xnbA1 LYS 40 HE2 -0.13 -0.09 -0.04 -0.04 2.99 2.68 1xnbA1 LYS 40 HE3 -0.15 -0.14 -0.02 -0.04 2.99 2.64 1xnbA1 GLY 41 H -0.15 0.51 0.24 -0.55 8.43 8.49 1xnbA1 GLY 41 HA2 -1.19 0.07 0.49 -0.51 4.01 2.86 1xnbA1 GLY 41 HA3 -0.18 0.19 0.69 -0.51 4.01 4.20 1xnbA1 TRP 42 H 0.32 0.78 0.31 -0.55 7.97 8.83 1xnbA1 TRP 42 HA 0.15 0.01 0.97 -0.75 4.62 4.99 1xnbA1 TRP 42 HB2 0.06 0.05 0.01 -0.04 3.23 3.30 1xnbA1 TRP 42 HB3 0.06 0.02 0.01 -0.04 3.23 3.28 1xnbA1 TRP 42 HD1 0.08 -0.00 0.02 -0.04 7.22 7.28 1xnbA1 TRP 42 HE1 0.09 0.20 -0.12 -0.04 10.20 10.33 1xnbA1 TRP 42 HE3 0.05 0.16 0.08 -0.04 7.59 7.85 1xnbA1 TRP 42 HZ2 0.11 0.03 -0.14 -0.04 7.44 7.39 1xnbA1 TRP 42 HZ3 0.03 -0.03 -0.02 -0.04 7.13 7.07 1xnbA1 TRP 42 HH2 0.04 0.10 0.03 -0.04 7.19 7.32 1xnbA1 THR 43 H 0.24 0.17 0.06 -0.55 8.28 8.20 1xnbA1 THR 43 HA -0.20 0.02 0.36 -0.75 4.39 3.81 1xnbA1 THR 43 HB 0.14 0.00 0.04 -0.04 4.32 4.46 1xnbA1 THR 43 HG23 0.08 0.01 -0.05 -0.04 1.22 1.22 1xnbA1 THR 44 H 0.19 0.07 -0.21 -0.55 8.28 7.77 1xnbA1 THR 44 HA 0.12 0.31 0.75 -0.75 4.39 4.81 1xnbA1 THR 44 HB 0.08 -0.09 0.07 -0.04 4.32 4.34 1xnbA1 THR 44 HG23 0.08 0.09 -0.05 -0.04 1.22 1.30 1xnbA1 GLY 45 H 0.24 0.76 -0.02 -0.55 8.43 8.86 1xnbA1 GLY 45 HA2 0.12 -0.02 0.45 -0.51 4.01 4.05 1xnbA1 GLY 45 HA3 0.39 0.07 0.18 -0.51 4.01 4.14 1xnbA1 SER 46 H -0.21 0.21 0.14 -0.55 8.46 8.06 1xnbA1 SER 46 HA -1.07 0.27 0.75 -0.75 4.49 3.69 1xnbA1 SER 46 HB2 -0.30 0.18 -0.13 -0.04 3.95 3.67 1xnbA1 SER 46 HB3 -0.29 -0.05 0.05 -0.04 3.93 3.60 1xnbA1 PRO 47 HA -0.31 0.12 0.48 -0.51 4.44 4.22 1xnbA1 PRO 47 HB2 -0.63 0.03 0.03 -0.04 2.28 1.67 1xnbA1 PRO 47 HB3 -0.24 0.07 0.03 -0.04 2.02 1.83 1xnbA1 PRO 47 HG2 -1.96 0.02 -0.03 -0.04 2.03 0.02 1xnbA1 PRO 47 HG3 -0.66 0.11 0.01 -0.04 2.03 1.45 1xnbA1 PRO 47 HD2 -1.00 0.11 0.20 -0.04 3.68 2.95 1xnbA1 PRO 47 HD3 -2.00 0.21 0.05 -0.04 3.65 1.87 1xnbA1 PHE 48 H -0.50 0.04 -0.41 -0.55 8.34 6.92 1xnbA1 PHE 48 HA -0.14 0.18 0.79 -0.75 4.62 4.69 1xnbA1 PHE 48 HB2 -0.17 0.01 -0.05 -0.04 3.15 2.91 1xnbA1 PHE 48 HB3 -0.13 0.02 0.08 -0.04 3.06 2.99 1xnbA1 PHE 48 HD2 -0.15 0.02 -0.06 -0.04 7.28 7.05 1xnbA1 PHE 48 HE2 -0.12 0.03 -0.05 -0.04 7.38 7.20 1xnbA1 PHE 48 HZ -0.08 0.03 -0.04 -0.04 7.32 7.18 1xnbA1 ARG 49 H -0.12 0.18 -0.27 -0.55 8.46 7.69 1xnbA1 ARG 49 HA -0.15 0.10 0.43 -0.75 4.34 3.97 1xnbA1 ARG 49 HB2 -0.30 -0.04 0.07 -0.04 1.90 1.59 1xnbA1 ARG 49 HB3 -0.22 0.01 0.03 -0.04 1.80 1.59 1xnbA1 ARG 49 HG2 -0.44 0.07 -0.33 -0.04 1.67 0.93 1xnbA1 ARG 49 HG3 -0.55 0.01 0.02 -0.04 1.67 1.11 1xnbA1 ARG 49 HD2 -0.78 -0.04 -0.09 -0.04 3.22 2.26 1xnbA1 ARG 49 HD3 -2.37 0.05 -0.06 -0.04 3.22 0.80 1xnbA1 THR 50 H -0.14 0.24 0.18 -0.55 8.28 8.01 1xnbA1 THR 50 HA -0.03 0.08 1.01 -0.75 4.39 4.70 1xnbA1 THR 50 HB -0.05 0.02 0.19 -0.04 4.32 4.43 1xnbA1 THR 50 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.04 1xnbA1 ILE 51 H -0.02 0.50 0.26 -0.55 8.25 8.43 1xnbA1 ILE 51 HA -0.01 0.24 0.91 -0.75 4.18 4.56 1xnbA1 ILE 51 HB 0.06 -0.06 0.14 -0.04 1.89 1.98 1xnbA1 ILE 51 HG12 0.16 -0.01 -0.09 -0.04 1.49 1.52 1xnbA1 ILE 51 HG13 -0.13 0.04 -0.16 -0.04 1.21 0.91 1xnbA1 ILE 51 HG23 0.25 0.01 -0.12 -0.04 0.93 1.03 1xnbA1 ILE 51 HD13 -0.11 -0.02 -0.12 -0.04 0.88 0.59 1xnbA1 ASN 52 H -0.15 0.69 0.27 -0.55 8.53 8.79 1xnbA1 ASN 52 HA -0.40 0.31 1.13 -0.75 4.76 5.05 1xnbA1 ASN 52 HB2 -1.92 -0.05 0.14 -0.04 2.88 1.01 1xnbA1 ASN 52 HB3 -1.75 0.01 0.06 -0.04 2.79 1.07 1xnbA1 ASN 52 HD21 -0.06 -0.03 -0.07 -0.04 7.03 6.82 1xnbA1 ASN 52 HD22 -0.25 0.06 0.05 -0.04 7.74 7.56 1xnbA1 TYR 53 H -0.61 0.66 0.40 -0.55 8.29 8.18 1xnbA1 TYR 53 HA -0.25 0.30 0.74 -0.75 4.56 4.60 1xnbA1 TYR 53 HB2 0.04 0.01 0.10 -0.04 3.06 3.17 1xnbA1 TYR 53 HB3 -0.05 0.02 -0.18 -0.04 2.98 2.73 1xnbA1 TYR 53 HD2 -0.01 -0.04 -0.30 -0.04 7.15 6.76 1xnbA1 TYR 53 HE2 -0.01 -0.01 -0.14 -0.04 6.85 6.65 1xnbA1 ASN 54 H 0.37 0.51 0.28 -0.55 8.53 9.14 1xnbA1 ASN 54 HA 0.02 0.36 0.72 -0.75 4.76 5.10 1xnbA1 ASN 54 HB2 0.43 0.01 -0.14 -0.04 2.88 3.14 1xnbA1 ASN 54 HB3 0.33 -0.07 0.10 -0.04 2.79 3.11 1xnbA1 ASN 54 HD21 0.09 0.27 -0.33 -0.04 7.03 7.02 1xnbA1 ASN 54 HD22 0.17 -0.08 -0.34 -0.04 7.74 7.45 1xnbA1 ALA 55 H 0.19 0.20 0.10 -0.55 8.40 8.34 1xnbA1 ALA 55 HA 0.18 0.18 1.08 -0.75 4.34 5.03 1xnbA1 ALA 55 HB3 0.22 0.02 0.10 -0.04 1.41 1.71 1xnbA1 GLY 56 H 0.12 0.29 0.17 -0.55 8.43 8.47 1xnbA1 GLY 56 HA2 0.10 0.05 0.45 -0.51 4.01 4.10 1xnbA1 GLY 56 HA3 0.09 0.00 0.27 -0.51 4.01 3.86 1xnbA1 VAL 57 H 0.16 0.41 0.02 -0.55 8.24 8.28 1xnbA1 VAL 57 HA 0.13 0.21 0.64 -0.75 4.13 4.36 1xnbA1 VAL 57 HB 0.12 -0.13 -0.05 -0.04 2.12 2.02 1xnbA1 VAL 57 HG13 0.05 0.02 -0.25 -0.04 0.97 0.75 1xnbA1 VAL 57 HG23 0.06 0.01 -0.20 -0.04 0.95 0.78 1xnbA1 TRP 58 H 0.22 0.30 -0.07 -0.55 7.97 7.86 1xnbA1 TRP 58 HA 0.15 0.09 0.68 -0.75 4.62 4.78 1xnbA1 TRP 58 HB2 0.12 -0.01 -0.01 -0.04 3.23 3.29 1xnbA1 TRP 58 HB3 0.08 0.02 0.16 -0.04 3.23 3.44 1xnbA1 TRP 58 HD1 0.02 0.03 0.03 -0.04 7.22 7.26 1xnbA1 TRP 58 HE1 0.04 0.17 -0.10 -0.04 10.20 10.27 1xnbA1 TRP 58 HE3 0.22 0.02 0.08 -0.04 7.59 7.88 1xnbA1 TRP 58 HZ2 0.28 0.06 -0.48 -0.04 7.44 7.26 1xnbA1 TRP 58 HZ3 0.31 -0.03 -0.15 -0.04 7.13 7.21 1xnbA1 TRP 58 HH2 0.25 -0.03 -0.49 -0.04 7.19 6.88 1xnbA1 ALA 59 H -0.26 0.63 0.08 -0.55 8.40 8.30 1xnbA1 ALA 59 HA -0.33 0.26 0.94 -0.75 4.34 4.46 1xnbA1 ALA 59 HB3 -0.16 -0.01 0.04 -0.04 1.41 1.23 1xnbA1 PRO 60 HA -0.43 0.03 0.71 -0.51 4.44 4.24 1xnbA1 PRO 60 HB2 0.02 0.08 -0.03 -0.04 2.28 2.31 1xnbA1 PRO 60 HB3 -0.24 -0.02 -0.07 -0.04 2.02 1.65 1xnbA1 PRO 60 HG2 -0.24 0.03 0.13 -0.04 2.03 1.92 1xnbA1 PRO 60 HG3 -0.40 0.08 -0.20 -0.04 2.03 1.47 1xnbA1 PRO 60 HD2 -0.89 0.25 -0.07 -0.04 3.68 2.94 1xnbA1 PRO 60 HD3 -2.42 0.02 -0.19 -0.04 3.65 1.02 1xnbA1 ASN 61 H -0.28 0.71 0.27 -0.55 8.53 8.69 1xnbA1 ASN 61 HA -0.10 0.17 0.81 -0.75 4.76 4.88 1xnbA1 ASN 61 HB2 -0.24 0.02 -0.01 -0.04 2.88 2.61 1xnbA1 ASN 61 HB3 -0.11 -0.06 0.27 -0.04 2.79 2.85 1xnbA1 ASN 61 HD21 -0.11 0.01 -0.01 -0.04 7.03 6.88 1xnbA1 ASN 61 HD22 -0.13 -0.05 0.01 -0.04 7.74 7.53 1xnbA1 GLY 62 H 0.03 0.31 -0.23 -0.55 8.43 8.00 1xnbA1 GLY 62 HA2 0.09 0.06 0.27 -0.51 4.01 3.92 1xnbA1 GLY 62 HA3 0.09 0.17 0.91 -0.51 4.01 4.67 1xnbA1 ASN 63 H 0.15 0.31 0.13 -0.55 8.53 8.58 1xnbA1 ASN 63 HA 0.26 -0.10 0.56 -0.75 4.76 4.72 1xnbA1 ASN 63 HB2 0.16 0.00 0.12 -0.04 2.88 3.12 1xnbA1 ASN 63 HB3 0.15 0.29 0.23 -0.04 2.79 3.42 1xnbA1 ASN 63 HD21 0.12 0.01 -0.11 -0.04 7.03 7.02 1xnbA1 ASN 63 HD22 0.15 0.05 -0.04 -0.04 7.74 7.87 1xnbA1 GLY 64 H 0.32 0.16 0.39 -0.55 8.43 8.76 1xnbA1 GLY 64 HA2 -0.01 0.26 0.74 -0.51 4.01 4.49 1xnbA1 GLY 64 HA3 0.38 -0.01 0.29 -0.51 4.01 4.16 1xnbA1 TYR 65 H 0.17 0.65 0.35 -0.55 8.29 8.92 1xnbA1 TYR 65 HA 0.47 0.26 1.14 -0.75 4.56 5.67 1xnbA1 TYR 65 HB2 0.19 -0.08 0.01 -0.04 3.06 3.14 1xnbA1 TYR 65 HB3 0.25 0.05 -0.02 -0.04 2.98 3.22 1xnbA1 TYR 65 HD2 0.29 0.05 -0.12 -0.04 7.15 7.33 1xnbA1 TYR 65 HE2 0.20 0.07 -0.13 -0.04 6.85 6.95 1xnbA1 LEU 66 H 0.02 0.71 0.28 -0.55 8.37 8.83 1xnbA1 LEU 66 HA -0.36 0.25 0.85 -0.75 4.35 4.34 1xnbA1 LEU 66 HB2 -2.35 0.00 0.01 -0.04 1.64 -0.74 1xnbA1 LEU 66 HB3 -0.75 -0.10 0.24 -0.04 1.64 0.99 1xnbA1 LEU 66 HG -0.45 -0.03 -0.15 -0.04 1.64 0.97 1xnbA1 LEU 66 HD13 -0.30 0.04 -0.04 -0.04 0.93 0.59 1xnbA1 LEU 66 HD23 -0.42 -0.00 -0.03 -0.04 0.89 0.40 1xnbA1 THR 67 H -0.03 0.71 0.24 -0.55 8.28 8.66 1xnbA1 THR 67 HA 0.04 0.16 1.12 -0.75 4.39 4.96 1xnbA1 THR 67 HB 0.24 -0.05 -0.42 -0.04 4.32 4.04 1xnbA1 THR 67 HG23 0.29 0.01 -0.28 -0.04 1.22 1.20 1xnbA1 LEU 68 H 0.05 0.55 0.37 -0.55 8.37 8.79 1xnbA1 LEU 68 HA 0.01 0.15 0.79 -0.75 4.35 4.55 1xnbA1 LEU 68 HB2 -0.03 0.01 0.15 -0.04 1.64 1.73 1xnbA1 LEU 68 HB3 0.00 -0.11 0.14 -0.04 1.64 1.63 1xnbA1 LEU 68 HG -0.07 0.04 -0.20 -0.04 1.64 1.37 1xnbA1 LEU 68 HD13 0.01 0.04 -0.11 -0.04 0.93 0.83 1xnbA1 LEU 68 HD23 -0.48 -0.01 -0.11 -0.04 0.89 0.24 1xnbA1 TYR 69 H 0.03 0.62 0.36 -0.55 8.29 8.74 1xnbA1 TYR 69 HA -0.54 0.38 0.97 -0.75 4.56 4.61 1xnbA1 TYR 69 HB2 -0.20 0.02 -0.38 -0.04 3.06 2.46 1xnbA1 TYR 69 HB3 -0.12 -0.05 -0.07 -0.04 2.98 2.70 1xnbA1 TYR 69 HD2 -0.59 -0.01 -0.21 -0.04 7.15 6.29 1xnbA1 TYR 69 HE2 -0.18 -0.02 -0.18 -0.04 6.85 6.42 1xnbA1 GLY 70 H -1.68 0.52 0.32 -0.55 8.43 7.04 1xnbA1 GLY 70 HA2 -0.71 0.10 0.47 -0.51 4.01 3.35 1xnbA1 GLY 70 HA3 -0.89 0.06 0.44 -0.51 4.01 3.11 1xnbA1 TRP 71 H -0.43 0.47 0.22 -0.55 7.97 7.68 1xnbA1 TRP 71 HA -0.63 0.36 1.16 -0.75 4.62 4.76 1xnbA1 TRP 71 HB2 -0.69 -0.10 0.04 -0.04 3.23 2.44 1xnbA1 TRP 71 HB3 -0.51 0.08 0.06 -0.04 3.23 2.81 1xnbA1 TRP 71 HD1 -1.20 -0.03 -0.23 -0.04 7.22 5.72 1xnbA1 TRP 71 HE1 -0.22 0.02 -0.16 -0.04 10.20 9.79 1xnbA1 TRP 71 HE3 -0.53 0.13 -0.09 -0.04 7.59 7.07 1xnbA1 TRP 71 HZ2 -0.38 0.09 -0.11 -0.04 7.44 7.00 1xnbA1 TRP 71 HZ3 -1.12 0.02 -0.17 -0.04 7.13 5.82 1xnbA1 TRP 71 HH2 -1.47 0.13 -0.04 -0.04 7.19 5.77 1xnbA1 THR 72 H -0.14 0.52 0.44 -0.55 8.28 8.54 1xnbA1 THR 72 HA -0.31 0.17 0.89 -0.75 4.39 4.38 1xnbA1 THR 72 HB -0.51 0.11 -0.04 -0.04 4.32 3.84 1xnbA1 THR 72 HG23 -1.09 -0.01 -0.18 -0.04 1.22 -0.10 1xnbA1 ARG 73 H -0.19 0.75 0.29 -0.55 8.46 8.75 1xnbA1 ARG 73 HA -0.12 0.04 0.60 -0.75 4.34 4.10 1xnbA1 ARG 73 HB2 -0.10 0.05 0.02 -0.04 1.90 1.83 1xnbA1 ARG 73 HB3 -0.10 -0.05 0.02 -0.04 1.80 1.63 1xnbA1 ARG 73 HG2 -0.18 -0.02 -0.05 -0.04 1.67 1.37 1xnbA1 ARG 73 HG3 -0.17 0.00 -0.26 -0.04 1.67 1.21 1xnbA1 ARG 73 HD2 -0.11 0.04 -0.09 -0.04 3.22 3.02 1xnbA1 ARG 73 HD3 -0.12 -0.01 -0.04 -0.04 3.22 3.01 1xnbA1 SER 74 H -0.08 0.06 -0.08 -0.55 8.46 7.82 1xnbA1 SER 74 HA -0.05 0.01 0.36 -0.75 4.49 4.06 1xnbA1 SER 74 HB2 -0.05 0.03 0.06 -0.04 3.95 3.95 1xnbA1 SER 74 HB3 -0.03 0.06 0.16 -0.04 3.93 4.07 1xnbA1 PRO 75 HA -0.06 -0.06 0.33 -0.51 4.44 4.14 1xnbA1 PRO 75 HB2 -0.05 0.09 -0.01 -0.04 2.28 2.27 1xnbA1 PRO 75 HB3 -0.04 0.03 0.05 -0.04 2.02 2.03 1xnbA1 PRO 75 HG2 -0.10 0.04 -0.19 -0.04 2.03 1.74 1xnbA1 PRO 75 HG3 -0.04 0.09 -0.05 -0.04 2.03 2.00 1xnbA1 PRO 75 HD2 -0.07 0.15 0.20 -0.04 3.68 3.91 1xnbA1 PRO 75 HD3 -0.04 0.11 -0.03 -0.04 3.65 3.65 1xnbA1 LEU 76 H -0.05 0.13 0.14 -0.55 8.37 8.04 1xnbA1 LEU 76 HA -0.07 0.31 0.72 -0.75 4.35 4.56 1xnbA1 LEU 76 HB2 -0.05 -0.07 0.20 -0.04 1.64 1.67 1xnbA1 LEU 76 HB3 0.02 0.02 0.22 -0.04 1.64 1.86 1xnbA1 LEU 76 HG 0.03 0.03 -0.11 -0.04 1.64 1.55 1xnbA1 LEU 76 HD13 -0.25 0.03 0.07 -0.04 0.93 0.74 1xnbA1 LEU 76 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.69 1xnbA1 ILE 77 H -0.10 0.52 0.36 -0.55 8.25 8.48 1xnbA1 ILE 77 HA -0.27 0.31 0.92 -0.75 4.18 4.38 1xnbA1 ILE 77 HB -0.35 -0.11 0.00 -0.04 1.89 1.39 1xnbA1 ILE 77 HG12 -0.45 0.02 -0.14 -0.04 1.49 0.87 1xnbA1 ILE 77 HG13 -0.23 -0.09 -0.90 -0.04 1.21 -0.06 1xnbA1 ILE 77 HG23 -0.85 0.00 -0.33 -0.04 0.93 -0.28 1xnbA1 ILE 77 HD13 -0.34 -0.04 -0.15 -0.04 0.88 0.31 1xnbA1 GLU 78 H -0.54 0.54 0.30 -0.55 8.60 8.35 1xnbA1 GLU 78 HA -1.87 0.23 0.97 -0.75 4.29 2.87 1xnbA1 GLU 78 HB2 -2.18 -0.06 0.03 -0.04 2.09 -0.16 1xnbA1 GLU 78 HB3 -0.64 -0.02 0.14 -0.04 1.99 1.43 1xnbA1 GLU 78 HG2 -1.14 0.04 -0.18 -0.04 2.34 1.02 1xnbA1 GLU 78 HG3 -2.06 0.01 -0.00 -0.04 2.34 0.24 1xnbA1 TYR 79 H -1.32 0.60 0.27 -0.55 8.29 7.30 1xnbA1 TYR 79 HA -0.52 0.31 1.20 -0.75 4.56 4.79 1xnbA1 TYR 79 HB2 0.08 0.04 -0.07 -0.04 3.06 3.07 1xnbA1 TYR 79 HB3 -0.27 -0.04 -0.23 -0.04 2.98 2.40 1xnbA1 TYR 79 HD2 -0.10 0.02 -0.47 -0.04 7.15 6.56 1xnbA1 TYR 79 HE2 -0.32 0.02 -0.35 -0.04 6.85 6.16 1xnbA1 TYR 80 H 0.09 0.55 0.30 -0.55 8.29 8.67 1xnbA1 TYR 80 HA -0.02 0.41 1.00 -0.75 4.56 5.19 1xnbA1 TYR 80 HB2 -0.43 -0.02 0.06 -0.04 3.06 2.64 1xnbA1 TYR 80 HB3 -0.01 -0.03 -0.12 -0.04 2.98 2.78 1xnbA1 TYR 80 HD2 -0.75 0.05 -0.21 -0.04 7.15 6.19 1xnbA1 TYR 80 HE2 -0.31 -0.02 -0.20 -0.04 6.85 6.28 1xnbA1 VAL 81 H 0.20 0.48 0.15 -0.55 8.24 8.52 1xnbA1 VAL 81 HA 0.20 0.23 0.84 -0.75 4.13 4.65 1xnbA1 VAL 81 HB -0.03 -0.11 0.20 -0.04 2.12 2.14 1xnbA1 VAL 81 HG13 -0.40 -0.00 -0.10 -0.04 0.97 0.43 1xnbA1 VAL 81 HG23 -0.11 -0.00 -0.16 -0.04 0.95 0.64 1xnbA1 VAL 82 H 0.34 0.75 0.27 -0.55 8.24 9.05 1xnbA1 VAL 82 HA 0.22 0.08 0.89 -0.75 4.13 4.57 1xnbA1 VAL 82 HB 0.24 -0.03 0.25 -0.04 2.12 2.54 1xnbA1 VAL 82 HG13 0.28 -0.01 -0.12 -0.04 0.97 1.09 1xnbA1 VAL 82 HG23 0.20 -0.00 -0.09 -0.04 0.95 1.02 1xnbA1 ASP 83 H 0.14 0.51 0.51 -0.55 8.40 9.01 1xnbA1 ASP 83 HA 0.27 0.11 0.81 -0.75 4.63 5.06 1xnbA1 ASP 83 HB2 0.09 0.04 0.15 -0.04 2.71 2.95 1xnbA1 ASP 83 HB3 0.15 0.01 0.02 -0.04 2.70 2.83 1xnbA1 SER 84 H 0.06 0.38 0.39 -0.55 8.46 8.74 1xnbA1 SER 84 HA -0.26 0.13 0.57 -0.75 4.49 4.17 1xnbA1 SER 84 HB2 -0.18 0.15 0.02 -0.04 3.95 3.89 1xnbA1 SER 84 HB3 -0.60 -0.09 0.07 -0.04 3.93 3.27 1xnbA1 TRP 85 H -0.28 0.33 0.26 -0.55 7.97 7.73 1xnbA1 TRP 85 HA 0.65 0.17 0.83 -0.75 4.62 5.52 1xnbA1 TRP 85 HB2 0.38 0.02 0.18 -0.04 3.23 3.78 1xnbA1 TRP 85 HB3 0.28 -0.01 -0.06 -0.04 3.23 3.41 1xnbA1 TRP 85 HD1 0.16 -0.00 -0.68 -0.04 7.22 6.65 1xnbA1 TRP 85 HE1 0.06 0.00 -0.20 -0.04 10.20 10.02 1xnbA1 TRP 85 HE3 0.09 -0.08 -0.48 -0.04 7.59 7.08 1xnbA1 TRP 85 HZ2 0.03 0.01 -0.11 -0.04 7.44 7.33 1xnbA1 TRP 85 HZ3 0.03 0.05 -0.32 -0.04 7.13 6.86 1xnbA1 TRP 85 HH2 0.02 0.06 -0.63 -0.04 7.19 6.60 1xnbA1 GLY 86 H 0.65 0.16 0.28 -0.55 8.43 8.97 1xnbA1 GLY 86 HA2 0.18 0.20 0.85 -0.51 4.01 4.73 1xnbA1 GLY 86 HA3 0.26 0.18 0.59 -0.51 4.01 4.52 1xnbA1 THR 87 H 0.26 0.25 -0.00 -0.55 8.28 8.24 1xnbA1 THR 87 HA 0.23 0.22 0.53 -0.75 4.39 4.62 1xnbA1 THR 87 HB 0.16 0.04 0.05 -0.04 4.32 4.52 1xnbA1 THR 87 HG23 0.10 0.01 -0.02 -0.04 1.22 1.27 1xnbA1 TYR 88 H 0.45 0.02 -0.19 -0.55 8.29 8.01 1xnbA1 TYR 88 HA 0.09 0.21 0.88 -0.75 4.56 4.99 1xnbA1 TYR 88 HB2 0.10 0.03 -0.15 -0.04 3.06 3.00 1xnbA1 TYR 88 HB3 0.16 -0.12 0.01 -0.04 2.98 3.00 1xnbA1 TYR 88 HD2 0.09 -0.03 -0.12 -0.04 7.15 7.05 1xnbA1 TYR 88 HE2 -0.08 -0.02 -0.11 -0.04 6.85 6.60 1xnbA1 ARG 89 H -0.46 0.19 0.02 -0.55 8.46 7.65 1xnbA1 ARG 89 HA -1.48 0.14 0.64 -0.75 4.34 2.89 1xnbA1 ARG 89 HB2 -0.92 -0.00 -0.04 -0.04 1.90 0.89 1xnbA1 ARG 89 HB3 -0.61 -0.04 0.05 -0.04 1.80 1.16 1xnbA1 ARG 89 HG2 -0.87 0.11 -0.29 -0.04 1.67 0.58 1xnbA1 ARG 89 HG3 -2.23 0.00 -0.09 -0.04 1.67 -0.69 1xnbA1 ARG 89 HD2 -0.37 -0.01 -0.07 -0.04 3.22 2.73 1xnbA1 ARG 89 HD3 -0.33 -0.08 -0.07 -0.04 3.22 2.69 1xnbA1 PRO 90 HA -0.85 0.03 0.44 -0.51 4.44 3.54 1xnbA1 PRO 90 HB2 -1.57 0.03 -0.14 -0.04 2.28 0.56 1xnbA1 PRO 90 HB3 -0.67 -0.00 -0.04 -0.04 2.02 1.26 1xnbA1 PRO 90 HG2 -0.62 0.02 0.00 -0.04 2.03 1.39 1xnbA1 PRO 90 HG3 -0.90 -0.01 -0.03 -0.04 2.03 1.06 1xnbA1 PRO 90 HD2 -0.86 0.08 0.14 -0.04 3.68 3.00 1xnbA1 PRO 90 HD3 -0.41 0.21 0.12 -0.04 3.65 3.53 1xnbA1 THR 91 H -0.62 0.20 0.16 -0.55 8.28 7.47 1xnbA1 THR 91 HA -1.53 0.16 0.57 -0.75 4.39 2.84 1xnbA1 THR 91 HB -0.86 -0.03 0.09 -0.04 4.32 3.47 1xnbA1 THR 91 HG23 -0.46 0.05 -0.30 -0.04 1.22 0.47 1xnbA1 GLY 92 H -1.33 0.22 -0.02 -0.55 8.43 6.75 1xnbA1 GLY 92 HA2 -0.27 0.08 0.41 -0.51 4.01 3.73 1xnbA1 GLY 92 HA3 -0.28 0.08 0.28 -0.51 4.01 3.59 1xnbA1 THR 93 H 0.01 0.68 0.32 -0.55 8.28 8.75 1xnbA1 THR 93 HA 0.07 0.05 0.67 -0.75 4.39 4.43 1xnbA1 THR 93 HB 0.04 -0.04 0.26 -0.04 4.32 4.54 1xnbA1 THR 93 HG23 0.04 0.03 -0.05 -0.04 1.22 1.19 1xnbA1 TYR 94 H 0.25 0.13 0.25 -0.55 8.29 8.36 1xnbA1 TYR 94 HA 0.01 0.15 0.59 -0.75 4.56 4.56 1xnbA1 TYR 94 HB2 0.14 0.01 0.14 -0.04 3.06 3.31 1xnbA1 TYR 94 HB3 0.03 -0.02 0.17 -0.04 2.98 3.11 1xnbA1 TYR 94 HD2 -0.15 0.01 -0.07 -0.04 7.15 6.90 1xnbA1 TYR 94 HE2 -0.09 0.00 -0.06 -0.04 6.85 6.66 1xnbA1 LYS 95 H -0.71 0.56 0.46 -0.55 8.42 8.18 1xnbA1 LYS 95 HA -0.30 0.18 0.95 -0.75 4.32 4.39 1xnbA1 LYS 95 HB2 -0.49 -0.02 -0.03 -0.04 1.87 1.29 1xnbA1 LYS 95 HB3 -0.50 0.01 0.00 -0.04 1.79 1.26 1xnbA1 LYS 95 HG2 -0.16 0.10 -0.21 -0.04 1.46 1.15 1xnbA1 LYS 95 HG3 -0.21 -0.03 -0.16 -0.04 1.46 1.02 1xnbA1 LYS 95 HD2 -0.09 0.08 0.00 -0.04 1.69 1.64 1xnbA1 LYS 95 HD3 -0.10 0.06 -0.07 -0.04 1.68 1.53 1xnbA1 LYS 95 HE2 -0.03 -0.04 -0.11 -0.04 2.99 2.76 1xnbA1 LYS 95 HE3 -0.06 -0.01 -0.07 -0.04 2.99 2.81 1xnbA1 GLY 96 H -1.20 0.21 0.37 -0.55 8.43 7.25 1xnbA1 GLY 96 HA2 -0.43 0.03 0.33 -0.51 4.01 3.43 1xnbA1 GLY 96 HA3 -0.42 0.18 0.62 -0.51 4.01 3.88 1xnbA1 THR 97 H -0.02 0.24 0.23 -0.55 8.28 8.19 1xnbA1 THR 97 HA -0.01 0.27 1.10 -0.75 4.39 5.00 1xnbA1 THR 97 HB 0.08 0.02 0.07 -0.04 4.32 4.44 1xnbA1 THR 97 HG23 0.14 -0.02 -0.16 -0.04 1.22 1.14 1xnbA1 VAL 98 H 0.11 0.57 0.30 -0.55 8.24 8.67 1xnbA1 VAL 98 HA 0.01 0.12 0.68 -0.75 4.13 4.19 1xnbA1 VAL 98 HB -0.03 0.08 -0.09 -0.04 2.12 2.04 1xnbA1 VAL 98 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.75 1xnbA1 VAL 98 HG23 -0.23 0.02 -0.16 -0.04 0.95 0.55 1xnbA1 LYS 99 H 0.00 0.20 0.15 -0.55 8.42 8.22 1xnbA1 LYS 99 HA 0.12 0.29 1.08 -0.75 4.32 5.06 1xnbA1 LYS 99 HB2 0.02 -0.03 0.12 -0.04 1.87 1.94 1xnbA1 LYS 99 HB3 0.04 0.04 0.04 -0.04 1.79 1.87 1xnbA1 LYS 99 HG2 0.03 0.03 -0.02 -0.04 1.46 1.45 1xnbA1 LYS 99 HG3 0.05 -0.02 -0.10 -0.04 1.46 1.36 1xnbA1 LYS 99 HD2 0.01 -0.10 0.10 -0.04 1.69 1.66 1xnbA1 LYS 99 HD3 0.01 0.02 0.03 -0.04 1.68 1.71 1xnbA1 LYS 99 HE2 0.02 0.04 -0.03 -0.04 2.99 2.99 1xnbA1 LYS 99 HE3 0.03 0.02 -0.04 -0.04 2.99 2.95 1xnbA1 SER 100 H 0.21 0.73 0.26 -0.55 8.46 9.12 1xnbA1 SER 100 HA -0.00 0.06 0.60 -0.75 4.49 4.39 1xnbA1 SER 100 HB2 -0.28 0.08 -0.34 -0.04 3.95 3.37 1xnbA1 SER 100 HB3 -0.09 0.03 -0.10 -0.04 3.93 3.72 1xnbA1 ASP 101 H 0.04 0.15 0.15 -0.55 8.40 8.18 1xnbA1 ASP 101 HA 0.05 0.03 0.38 -0.75 4.63 4.34 1xnbA1 ASP 101 HB2 0.18 0.13 0.01 -0.04 2.71 2.99 1xnbA1 ASP 101 HB3 0.08 0.07 0.27 -0.04 2.70 3.08 1xnbA1 GLY 102 H 0.06 0.02 -0.22 -0.55 8.43 7.74 1xnbA1 GLY 102 HA2 0.04 -0.02 0.29 -0.51 4.01 3.80 1xnbA1 GLY 102 HA3 0.05 0.13 0.47 -0.51 4.01 4.14 1xnbA1 GLY 103 H 0.15 0.49 -0.27 -0.55 8.43 8.26 1xnbA1 GLY 103 HA2 0.00 0.20 0.96 -0.51 4.01 4.66 1xnbA1 GLY 103 HA3 -0.05 0.08 0.31 -0.51 4.01 3.85 1xnbA1 THR 104 H -0.06 0.20 0.23 -0.55 8.28 8.10 1xnbA1 THR 104 HA 0.12 0.19 1.00 -0.75 4.39 4.94 1xnbA1 THR 104 HB 0.02 -0.03 0.14 -0.04 4.32 4.41 1xnbA1 THR 104 HG23 0.06 0.01 -0.14 -0.04 1.22 1.11 1xnbA1 TYR 105 H 0.29 0.69 0.32 -0.55 8.29 9.04 1xnbA1 TYR 105 HA 0.13 0.22 0.91 -0.75 4.56 5.07 1xnbA1 TYR 105 HB2 0.17 -0.00 0.03 -0.04 3.06 3.22 1xnbA1 TYR 105 HB3 0.22 -0.01 -0.20 -0.04 2.98 2.95 1xnbA1 TYR 105 HD2 0.18 0.04 -0.36 -0.04 7.15 6.96 1xnbA1 TYR 105 HE2 0.17 0.14 -0.17 -0.04 6.85 6.94 1xnbA1 ASP 106 H 0.12 0.70 0.27 -0.55 8.40 8.94 1xnbA1 ASP 106 HA -0.01 0.15 0.87 -0.75 4.63 4.88 1xnbA1 ASP 106 HB2 -0.12 0.05 0.10 -0.04 2.71 2.70 1xnbA1 ASP 106 HB3 -0.50 0.00 0.01 -0.04 2.70 2.17 1xnbA1 ILE 107 H -0.39 0.66 0.39 -0.55 8.25 8.36 1xnbA1 ILE 107 HA -0.01 0.34 1.00 -0.75 4.18 4.76 1xnbA1 ILE 107 HB -0.39 -0.12 0.03 -0.04 1.89 1.36 1xnbA1 ILE 107 HG12 0.32 0.02 -0.17 -0.04 1.49 1.62 1xnbA1 ILE 107 HG13 0.02 -0.05 -0.37 -0.04 1.21 0.77 1xnbA1 ILE 107 HG23 -0.16 0.03 -0.14 -0.04 0.93 0.62 1xnbA1 ILE 107 HD13 0.07 -0.01 -0.37 -0.04 0.88 0.52 1xnbA1 TYR 108 H 0.06 0.58 0.27 -0.55 8.29 8.65 1xnbA1 TYR 108 HA -0.09 0.41 0.97 -0.75 4.56 5.10 1xnbA1 TYR 108 HB2 -0.15 -0.03 -0.26 -0.04 3.06 2.57 1xnbA1 TYR 108 HB3 -0.15 -0.06 -0.24 -0.04 2.98 2.49 1xnbA1 TYR 108 HD2 -0.09 0.05 -0.54 -0.04 7.15 6.53 1xnbA1 TYR 108 HE2 -0.04 0.08 -0.07 -0.04 6.85 6.77 1xnbA1 THR 109 H 0.11 0.41 0.30 -0.55 8.28 8.55 1xnbA1 THR 109 HA 0.22 0.33 1.06 -0.75 4.39 5.25 1xnbA1 THR 109 HB 0.09 0.04 0.15 -0.04 4.32 4.56 1xnbA1 THR 109 HG23 -0.09 0.01 -0.09 -0.04 1.22 1.00 1xnbA1 THR 110 H 0.21 0.58 0.36 -0.55 8.28 8.88 1xnbA1 THR 110 HA 0.04 0.12 0.64 -0.75 4.39 4.44 1xnbA1 THR 110 HB 0.06 0.02 0.10 -0.04 4.32 4.47 1xnbA1 THR 110 HG23 -0.11 -0.01 -0.14 -0.04 1.22 0.92 1xnbA1 THR 111 H -0.02 0.27 0.20 -0.55 8.28 8.18 1xnbA1 THR 111 HA -0.23 0.22 1.02 -0.75 4.39 4.64 1xnbA1 THR 111 HB -0.20 -0.03 0.04 -0.04 4.32 4.09 1xnbA1 THR 111 HG23 -0.64 0.01 -0.16 -0.04 1.22 0.39 1xnbA1 ARG 112 H -0.63 0.75 0.34 -0.55 8.46 8.37 1xnbA1 ARG 112 HA -0.28 0.14 0.86 -0.75 4.34 4.30 1xnbA1 ARG 112 HB2 -1.58 -0.02 0.10 -0.04 1.90 0.37 1xnbA1 ARG 112 HB3 -0.50 0.03 -0.04 -0.04 1.80 1.25 1xnbA1 ARG 112 HG2 -0.24 -0.06 -0.27 -0.04 1.67 1.06 1xnbA1 ARG 112 HG3 -0.25 0.01 -0.12 -0.04 1.67 1.27 1xnbA1 ARG 112 HD2 -0.09 0.02 0.03 -0.04 3.22 3.13 1xnbA1 ARG 112 HD3 0.01 -0.00 -0.10 -0.04 3.22 3.09 1xnbA1 TYR 113 H -0.01 0.24 0.10 -0.55 8.29 8.07 1xnbA1 TYR 113 HA -0.09 0.08 0.99 -0.75 4.56 4.78 1xnbA1 TYR 113 HB2 -0.05 0.03 0.08 -0.04 3.06 3.09 1xnbA1 TYR 113 HB3 -0.04 0.01 -0.03 -0.04 2.98 2.89 1xnbA1 TYR 113 HD2 -0.05 0.01 -0.04 -0.04 7.15 7.02 1xnbA1 TYR 113 HE2 -0.04 0.02 -0.06 -0.04 6.85 6.73 1xnbA1 ASN 114 H 0.05 0.09 -0.13 -0.55 8.53 7.99 1xnbA1 ASN 114 HA 0.07 -0.04 0.11 -0.75 4.76 4.15 1xnbA1 ASN 114 HB2 0.07 -0.06 -0.13 -0.04 2.88 2.72 1xnbA1 ASN 114 HB3 0.07 0.15 0.05 -0.04 2.79 3.01 1xnbA1 ASN 114 HD21 0.05 -0.02 -0.00 -0.04 7.03 7.01 1xnbA1 ASN 114 HD22 0.05 0.02 0.03 -0.04 7.74 7.80 1xnbA1 ALA 115 H 0.07 0.56 -0.00 -0.55 8.40 8.48 1xnbA1 ALA 115 HA 0.11 0.22 0.84 -0.75 4.34 4.76 1xnbA1 ALA 115 HB3 0.06 0.01 -0.13 -0.04 1.41 1.30 1xnbA1 PRO 116 HA 0.07 0.43 0.52 -0.51 4.44 4.95 1xnbA1 PRO 116 HB2 0.01 -0.04 -0.02 -0.04 2.28 2.19 1xnbA1 PRO 116 HB3 0.14 0.05 0.06 -0.04 2.02 2.22 1xnbA1 PRO 116 HG2 0.33 -0.01 0.06 -0.04 2.03 2.37 1xnbA1 PRO 116 HG3 0.19 0.06 0.05 -0.04 2.03 2.29 1xnbA1 PRO 116 HD2 0.19 0.06 0.15 -0.04 3.68 4.04 1xnbA1 PRO 116 HD3 0.16 0.16 0.23 -0.04 3.65 4.16 1xnbA1 SER 117 H -0.11 0.29 0.01 -0.55 8.46 8.11 1xnbA1 SER 117 HA -0.32 0.24 0.81 -0.75 4.49 4.47 1xnbA1 SER 117 HB2 -0.79 -0.08 0.04 -0.04 3.95 3.08 1xnbA1 SER 117 HB3 -0.17 0.10 -0.18 -0.04 3.93 3.64 1xnbA1 ILE 118 H -2.04 0.16 0.06 -0.55 8.25 5.88 1xnbA1 ILE 118 HA -0.79 0.10 0.25 -0.75 4.18 2.99 1xnbA1 ILE 118 HB -2.75 0.02 0.05 -0.04 1.89 -0.83 1xnbA1 ILE 118 HG12 -0.47 0.04 -0.15 -0.04 1.49 0.88 1xnbA1 ILE 118 HG13 -0.47 0.01 0.03 -0.04 1.21 0.74 1xnbA1 ILE 118 HG23 -0.99 0.01 -0.04 -0.04 0.93 -0.13 1xnbA1 ILE 118 HD13 -0.65 -0.00 -0.04 -0.04 0.88 0.16 1xnbA1 ASP 119 H -0.51 0.02 -0.30 -0.55 8.40 7.07 1xnbA1 ASP 119 HA -0.22 0.10 0.38 -0.75 4.63 4.14 1xnbA1 ASP 119 HB2 -0.21 0.03 -0.05 -0.04 2.71 2.44 1xnbA1 ASP 119 HB3 -0.14 0.02 0.06 -0.04 2.70 2.60 1xnbA1 GLY 120 H -0.24 0.38 -0.52 -0.55 8.43 7.51 1xnbA1 GLY 120 HA2 -0.05 0.04 0.30 -0.51 4.01 3.80 1xnbA1 GLY 120 HA3 -0.05 0.11 0.62 -0.51 4.01 4.18 1xnbA1 ASP 121 H 0.02 0.07 0.12 -0.55 8.40 8.05 1xnbA1 ASP 121 HA 0.03 0.02 0.29 -0.75 4.63 4.21 1xnbA1 ASP 121 HB2 -0.02 0.21 -0.17 -0.04 2.71 2.69 1xnbA1 ASP 121 HB3 0.01 -0.11 0.20 -0.04 2.70 2.75 1xnbA1 ARG 122 H 0.03 0.20 0.14 -0.55 8.46 8.27 1xnbA1 ARG 122 HA 0.08 0.30 0.62 -0.75 4.34 4.58 1xnbA1 ARG 122 HB2 0.05 -0.05 -0.09 -0.04 1.90 1.78 1xnbA1 ARG 122 HB3 0.08 -0.04 -0.41 -0.04 1.80 1.38 1xnbA1 ARG 122 HG2 0.10 0.03 -0.41 -0.04 1.67 1.35 1xnbA1 ARG 122 HG3 0.07 -0.13 -0.51 -0.04 1.67 1.06 1xnbA1 ARG 122 HD2 0.06 -0.07 -0.10 -0.04 3.22 3.07 1xnbA1 ARG 122 HD3 0.07 0.25 -0.12 -0.04 3.22 3.38 1xnbA1 THR 123 H 0.15 0.67 0.19 -0.55 8.28 8.74 1xnbA1 THR 123 HA 0.07 0.09 0.53 -0.75 4.39 4.32 1xnbA1 THR 123 HB 0.05 0.10 -0.32 -0.04 4.32 4.10 1xnbA1 THR 123 HG23 0.18 0.01 -0.26 -0.04 1.22 1.11 1xnbA1 THR 124 H 0.06 0.21 0.21 -0.55 8.28 8.21 1xnbA1 THR 124 HA -0.19 0.33 1.07 -0.75 4.39 4.85 1xnbA1 THR 124 HB 0.00 -0.02 0.20 -0.04 4.32 4.47 1xnbA1 THR 124 HG23 -0.24 0.05 -0.06 -0.04 1.22 0.93 1xnbA1 PHE 125 H -0.63 0.49 0.33 -0.55 8.34 7.97 1xnbA1 PHE 125 HA -0.09 0.13 0.74 -0.75 4.62 4.64 1xnbA1 PHE 125 HB2 -0.05 0.18 0.05 -0.04 3.15 3.29 1xnbA1 PHE 125 HB3 -0.00 -0.00 -0.17 -0.04 3.06 2.84 1xnbA1 PHE 125 HD2 -0.09 0.07 -0.43 -0.04 7.28 6.78 1xnbA1 PHE 125 HE2 -0.07 0.08 -0.29 -0.04 7.38 7.06 1xnbA1 PHE 125 HZ 0.11 0.08 -0.15 -0.04 7.32 7.33 1xnbA1 THR 126 H 0.01 0.26 0.26 -0.55 8.28 8.27 1xnbA1 THR 126 HA -0.12 0.17 0.97 -0.75 4.39 4.66 1xnbA1 THR 126 HB -0.18 -0.00 0.08 -0.04 4.32 4.18 1xnbA1 THR 126 HG23 0.04 0.04 0.02 -0.04 1.22 1.28 1xnbA1 GLN 127 H -0.03 0.68 0.37 -0.55 8.47 8.94 1xnbA1 GLN 127 HA -0.33 0.34 1.01 -0.75 4.36 4.62 1xnbA1 GLN 127 HB2 0.20 -0.12 -0.02 -0.04 2.15 2.17 1xnbA1 GLN 127 HB3 -0.40 0.07 -0.06 -0.04 2.02 1.60 1xnbA1 GLN 127 HG2 -0.02 0.03 -0.14 -0.04 2.40 2.23 1xnbA1 GLN 127 HG3 -0.06 -0.06 -0.33 -0.04 2.39 1.90 1xnbA1 GLN 127 HE21 0.27 -0.01 -0.15 -0.04 6.97 7.03 1xnbA1 GLN 127 HE22 0.16 0.01 -0.15 -0.04 7.69 7.67 1xnbA1 TYR 128 H -0.41 0.44 0.27 -0.55 8.29 8.05 1xnbA1 TYR 128 HA -0.34 0.23 0.96 -0.75 4.56 4.67 1xnbA1 TYR 128 HB2 -0.77 -0.10 0.02 -0.04 3.06 2.18 1xnbA1 TYR 128 HB3 -1.66 0.05 -0.09 -0.04 2.98 1.24 1xnbA1 TYR 128 HD2 -0.30 0.05 -0.26 -0.04 7.15 6.59 1xnbA1 TYR 128 HE2 -0.10 0.00 -0.47 -0.04 6.85 6.24 1xnbA1 TRP 129 H 0.03 0.65 0.30 -0.55 7.97 8.40 1xnbA1 TRP 129 HA 0.13 0.23 1.10 -0.75 4.62 5.32 1xnbA1 TRP 129 HB2 0.12 -0.09 -0.10 -0.04 3.23 3.11 1xnbA1 TRP 129 HB3 0.07 0.02 -0.23 -0.04 3.23 3.05 1xnbA1 TRP 129 HD1 -0.03 0.13 -0.52 -0.04 7.22 6.76 1xnbA1 TRP 129 HE1 -0.08 -0.05 -0.30 -0.04 10.20 9.73 1xnbA1 TRP 129 HE3 -0.30 0.01 -0.19 -0.04 7.59 7.07 1xnbA1 TRP 129 HZ2 -0.19 -0.01 -0.19 -0.04 7.44 7.01 1xnbA1 TRP 129 HZ3 -1.13 -0.02 -0.15 -0.04 7.13 5.80 1xnbA1 TRP 129 HH2 -0.48 -0.02 -0.16 -0.04 7.19 6.49 1xnbA1 SER 130 H 0.52 0.55 0.23 -0.55 8.46 9.21 1xnbA1 SER 130 HA 0.41 0.28 0.70 -0.75 4.49 5.13 1xnbA1 SER 130 HB2 0.29 -0.03 0.23 -0.04 3.95 4.40 1xnbA1 SER 130 HB3 0.25 -0.03 -0.03 -0.04 3.93 4.09 1xnbA1 VAL 131 H 0.28 0.73 0.16 -0.55 8.24 8.87 1xnbA1 VAL 131 HA 0.32 0.10 0.99 -0.75 4.13 4.79 1xnbA1 VAL 131 HB 0.17 -0.03 0.07 -0.04 2.12 2.29 1xnbA1 VAL 131 HG13 -0.27 0.09 -0.09 -0.04 0.97 0.66 1xnbA1 VAL 131 HG23 0.13 0.02 -0.26 -0.04 0.95 0.79 1xnbA1 ARG 132 H 0.33 0.61 0.22 -0.55 8.46 9.07 1xnbA1 ARG 132 HA -0.38 0.02 0.49 -0.75 4.34 3.72 1xnbA1 ARG 132 HB2 0.04 0.08 0.29 -0.04 1.90 2.26 1xnbA1 ARG 132 HB3 0.23 0.12 0.05 -0.04 1.80 2.16 1xnbA1 ARG 132 HG2 -0.16 -0.09 0.18 -0.04 1.67 1.56 1xnbA1 ARG 132 HG3 -0.90 -0.11 0.03 -0.04 1.67 0.65 1xnbA1 ARG 132 HD2 -0.03 -0.08 0.13 -0.04 3.22 3.20 1xnbA1 ARG 132 HD3 -0.01 0.16 0.16 -0.04 3.22 3.49 1xnbA1 GLN 133 H -0.04 0.52 0.43 -0.55 8.47 8.84 1xnbA1 GLN 133 HA 0.09 0.08 0.52 -0.75 4.36 4.30 1xnbA1 GLN 133 HB2 0.04 -0.04 0.17 -0.04 2.15 2.28 1xnbA1 GLN 133 HB3 0.06 -0.03 0.05 -0.04 2.02 2.06 1xnbA1 GLN 133 HG2 0.05 0.00 -0.00 -0.04 2.40 2.41 1xnbA1 GLN 133 HG3 0.04 0.07 -0.10 -0.04 2.39 2.37 1xnbA1 GLN 133 HE21 0.05 -0.02 -0.08 -0.04 6.97 6.88 1xnbA1 GLN 133 HE22 0.06 -0.00 -0.12 -0.04 7.69 7.59 1xnbA1 SER 134 H 0.10 0.15 -0.00 -0.55 8.46 8.16 1xnbA1 SER 134 HA 0.24 0.13 0.69 -0.75 4.49 4.80 1xnbA1 SER 134 HB2 0.04 0.03 0.09 -0.04 3.95 4.06 1xnbA1 SER 134 HB3 0.07 -0.01 -0.04 -0.04 3.93 3.92 1xnbA1 LYS 135 H -0.18 0.08 0.10 -0.55 8.42 7.86 1xnbA1 LYS 135 HA -0.45 0.15 0.53 -0.75 4.32 3.80 1xnbA1 LYS 135 HB2 -0.26 -0.05 0.11 -0.04 1.87 1.63 1xnbA1 LYS 135 HB3 -0.33 0.08 0.09 -0.04 1.79 1.59 1xnbA1 LYS 135 HG2 -2.08 -0.08 0.09 -0.04 1.46 -0.65 1xnbA1 LYS 135 HG3 -0.99 -0.03 0.08 -0.04 1.46 0.48 1xnbA1 LYS 135 HD2 -0.30 -0.04 0.07 -0.04 1.69 1.39 1xnbA1 LYS 135 HD3 -0.37 0.03 0.14 -0.04 1.68 1.44 1xnbA1 LYS 135 HE2 -1.80 -0.10 -0.05 -0.04 2.99 1.00 1xnbA1 LYS 135 HE3 -0.38 -0.06 -0.00 -0.04 2.99 2.50 1xnbA1 ARG 136 H -0.07 0.64 0.42 -0.55 8.46 8.90 1xnbA1 ARG 136 HA -0.01 0.08 0.65 -0.75 4.34 4.31 1xnbA1 ARG 136 HB2 0.06 0.00 0.24 -0.04 1.90 2.15 1xnbA1 ARG 136 HB3 0.06 -0.09 0.09 -0.04 1.80 1.81 1xnbA1 ARG 136 HG2 0.03 0.17 -0.00 -0.04 1.67 1.83 1xnbA1 ARG 136 HG3 0.04 -0.01 0.11 -0.04 1.67 1.77 1xnbA1 ARG 136 HD2 0.15 -0.03 0.06 -0.04 3.22 3.36 1xnbA1 ARG 136 HD3 0.15 -0.08 -0.00 -0.04 3.22 3.25 1xnbA1 PRO 137 HA 0.03 0.02 0.47 -0.51 4.44 4.45 1xnbA1 PRO 137 HB2 0.02 -0.03 0.03 -0.04 2.28 2.26 1xnbA1 PRO 137 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 1xnbA1 PRO 137 HG2 0.01 -0.00 0.10 -0.04 2.03 2.10 1xnbA1 PRO 137 HG3 0.01 0.06 0.11 -0.04 2.03 2.16 1xnbA1 PRO 137 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 1xnbA1 PRO 137 HD3 -0.00 0.23 0.31 -0.04 3.65 4.15 1xnbA1 THR 138 H 0.08 0.11 0.22 -0.55 8.28 8.14 1xnbA1 THR 138 HA 0.08 0.16 0.96 -0.75 4.39 4.83 1xnbA1 THR 138 HB 0.18 0.10 0.19 -0.04 4.32 4.74 1xnbA1 THR 138 HG23 0.09 0.02 -0.04 -0.04 1.22 1.25 1xnbA1 GLY 139 H 0.10 0.13 0.17 -0.55 8.43 8.29 1xnbA1 GLY 139 HA2 0.09 0.03 0.25 -0.51 4.01 3.87 1xnbA1 GLY 139 HA3 0.07 0.15 0.66 -0.51 4.01 4.39 1xnbA1 SER 140 H 0.03 0.09 -0.29 -0.55 8.46 7.75 1xnbA1 SER 140 HA 0.05 0.19 0.84 -0.75 4.49 4.81 1xnbA1 SER 140 HB2 0.00 0.06 -0.14 -0.04 3.95 3.83 1xnbA1 SER 140 HB3 0.02 0.02 0.00 -0.04 3.93 3.93 1xnbA1 ASN 141 H 0.06 0.13 0.13 -0.55 8.53 8.30 1xnbA1 ASN 141 HA 0.13 0.16 0.69 -0.75 4.76 4.98 1xnbA1 ASN 141 HB2 0.12 -0.03 0.19 -0.04 2.88 3.12 1xnbA1 ASN 141 HB3 0.25 0.03 0.01 -0.04 2.79 3.04 1xnbA1 ASN 141 HD21 0.10 0.00 -0.01 -0.04 7.03 7.08 1xnbA1 ASN 141 HD22 0.14 -0.01 0.02 -0.04 7.74 7.86 1xnbA1 ALA 142 H -0.39 0.82 0.49 -0.55 8.40 8.78 1xnbA1 ALA 142 HA -0.15 0.15 0.89 -0.75 4.34 4.48 1xnbA1 ALA 142 HB3 -0.65 0.01 0.01 -0.04 1.41 0.74 1xnbA1 THR 143 H -0.06 0.25 0.23 -0.55 8.28 8.15 1xnbA1 THR 143 HA -0.10 0.36 1.10 -0.75 4.39 5.00 1xnbA1 THR 143 HB -0.00 -0.05 0.09 -0.04 4.32 4.32 1xnbA1 THR 143 HG23 -0.02 -0.02 -0.17 -0.04 1.22 0.97 1xnbA1 ILE 144 H 0.03 0.81 0.26 -0.55 8.25 8.80 1xnbA1 ILE 144 HA 0.12 0.17 0.74 -0.75 4.18 4.45 1xnbA1 ILE 144 HB 0.08 -0.02 0.16 -0.04 1.89 2.07 1xnbA1 ILE 144 HG12 0.19 0.07 -0.03 -0.04 1.49 1.68 1xnbA1 ILE 144 HG13 0.28 0.00 -0.37 -0.04 1.21 1.08 1xnbA1 ILE 144 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.72 1xnbA1 ILE 144 HD13 0.09 -0.01 -0.04 -0.04 0.88 0.88 1xnbA1 THR 145 H 0.07 0.21 -0.06 -0.55 8.28 7.95 1xnbA1 THR 145 HA 0.02 0.14 0.75 -0.75 4.39 4.55 1xnbA1 THR 145 HB -0.01 -0.04 0.22 -0.04 4.32 4.45 1xnbA1 THR 145 HG23 -0.03 -0.01 0.02 -0.04 1.22 1.15 1xnbA1 PHE 146 H 0.13 0.50 0.14 -0.55 8.34 8.55 1xnbA1 PHE 146 HA -0.06 -0.01 0.25 -0.75 4.62 4.04 1xnbA1 PHE 146 HB2 -0.09 -0.00 0.05 -0.04 3.15 3.06 1xnbA1 PHE 146 HB3 -0.15 0.20 0.04 -0.04 3.06 3.12 1xnbA1 PHE 146 HD2 -0.24 0.06 -0.01 -0.04 7.28 7.04 1xnbA1 PHE 146 HE2 -0.17 0.01 -0.20 -0.04 7.38 6.99 1xnbA1 PHE 146 HZ -0.86 0.02 -0.20 -0.04 7.32 6.25 1xnbA1 THR 147 H -0.06 0.13 -0.29 -0.55 8.28 7.51 1xnbA1 THR 147 HA -0.36 0.20 0.38 -0.75 4.39 3.85 1xnbA1 THR 147 HB -0.03 0.10 0.15 -0.04 4.32 4.50 1xnbA1 THR 147 HG23 -0.06 -0.02 -0.08 -0.04 1.22 1.03 1xnbA1 ASN 148 H -0.17 0.31 -0.27 -0.55 8.53 7.86 1xnbA1 ASN 148 HA -0.21 0.05 0.37 -0.75 4.76 4.22 1xnbA1 ASN 148 HB2 -0.31 0.12 0.10 -0.04 2.88 2.74 1xnbA1 ASN 148 HB3 -0.31 0.04 0.00 -0.04 2.79 2.48 1xnbA1 ASN 148 HD21 -0.06 -0.02 0.08 -0.04 7.03 6.99 1xnbA1 ASN 148 HD22 -0.10 -0.08 0.13 -0.04 7.74 7.66 1xnbA1 HIS 149 H -0.38 0.28 -0.25 -0.55 8.41 7.52 1xnbA1 HIS 149 HA -0.64 0.06 0.44 -0.75 4.63 3.74 1xnbA1 HIS 149 HB2 -0.85 0.13 0.09 -0.04 3.26 2.59 1xnbA1 HIS 149 HB3 -1.43 0.01 -0.07 -0.04 3.20 1.67 1xnbA1 HIS 149 HD2 -0.18 0.06 -0.20 -0.04 6.97 6.61 1xnbA1 HIS 149 HE1 -1.40 0.02 -0.15 -0.04 7.75 6.17 1xnbA1 VAL 150 H -0.89 0.54 -0.02 -0.55 8.24 7.32 1xnbA1 VAL 150 HA -0.59 0.03 0.30 -0.75 4.13 3.12 1xnbA1 VAL 150 HB -0.51 0.10 0.16 -0.04 2.12 1.83 1xnbA1 VAL 150 HG13 -0.17 -0.01 -0.09 -0.04 0.97 0.65 1xnbA1 VAL 150 HG23 -1.14 0.01 -0.01 -0.04 0.95 -0.23 1xnbA1 ASN 151 H -0.33 0.56 -0.22 -0.55 8.53 8.00 1xnbA1 ASN 151 HA -0.11 0.02 0.38 -0.75 4.76 4.29 1xnbA1 ASN 151 HB2 -0.17 0.08 0.13 -0.04 2.88 2.88 1xnbA1 ASN 151 HB3 -0.10 -0.03 0.00 -0.04 2.79 2.62 1xnbA1 ASN 151 HD21 -0.05 -0.06 -0.03 -0.04 7.03 6.84 1xnbA1 ASN 151 HD22 -0.10 -0.04 -0.07 -0.04 7.74 7.49 1xnbA1 ALA 152 H -0.25 0.47 -0.16 -0.55 8.40 7.91 1xnbA1 ALA 152 HA -0.03 0.02 0.45 -0.75 4.34 4.02 1xnbA1 ALA 152 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 1xnbA1 TRP 153 H -0.10 0.66 -0.20 -0.55 7.97 7.79 1xnbA1 TRP 153 HA -0.07 -0.00 0.32 -0.75 4.62 4.12 1xnbA1 TRP 153 HB2 -0.14 0.10 0.12 -0.04 3.23 3.27 1xnbA1 TRP 153 HB3 -0.27 0.04 -0.01 -0.04 3.23 2.95 1xnbA1 TRP 153 HD1 -0.06 -0.06 -0.18 -0.04 7.22 6.88 1xnbA1 TRP 153 HE1 0.08 -0.01 -0.19 -0.04 10.20 10.04 1xnbA1 TRP 153 HE3 -0.04 0.05 -0.16 -0.04 7.59 7.40 1xnbA1 TRP 153 HZ2 0.12 0.07 -0.20 -0.04 7.44 7.39 1xnbA1 TRP 153 HZ3 -0.15 -0.04 -0.21 -0.04 7.13 6.69 1xnbA1 TRP 153 HH2 0.22 -0.05 -0.27 -0.04 7.19 7.05 1xnbA1 LYS 154 H 0.06 0.54 -0.17 -0.55 8.42 8.29 1xnbA1 LYS 154 HA 0.02 -0.01 0.16 -0.75 4.32 3.74 1xnbA1 LYS 154 HB2 -0.00 0.11 0.12 -0.04 1.87 2.06 1xnbA1 LYS 154 HB3 -0.03 0.12 0.11 -0.04 1.79 1.95 1xnbA1 LYS 154 HG2 -0.02 -0.02 -0.10 -0.04 1.46 1.29 1xnbA1 LYS 154 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.36 1xnbA1 LYS 154 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1xnbA1 LYS 154 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 1xnbA1 LYS 154 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1xnbA1 LYS 154 HE3 -0.04 0.12 -0.10 -0.04 2.99 2.93 1xnbA1 SER 155 H -0.03 0.43 -0.34 -0.55 8.46 7.97 1xnbA1 SER 155 HA -0.11 -0.01 0.35 -0.75 4.49 3.96 1xnbA1 SER 155 HB2 -0.21 -0.09 0.12 -0.04 3.95 3.74 1xnbA1 SER 155 HB3 -0.12 0.03 0.13 -0.04 3.93 3.93 1xnbA1 HIS 156 H 0.03 0.43 -0.53 -0.55 8.41 7.80 1xnbA1 HIS 156 HA -0.05 0.16 0.88 -0.75 4.63 4.87 1xnbA1 HIS 156 HB2 -0.08 0.04 0.06 -0.04 3.26 3.24 1xnbA1 HIS 156 HB3 -0.09 -0.05 0.16 -0.04 3.20 3.18 1xnbA1 HIS 156 HD2 -0.07 0.01 0.07 -0.04 6.97 6.93 1xnbA1 HIS 156 HE1 -0.04 -0.03 -0.05 -0.04 7.75 7.58 1xnbA1 GLY 157 H -0.02 0.47 -0.30 -0.55 8.43 8.03 1xnbA1 GLY 157 HA2 -0.01 0.01 0.26 -0.51 4.01 3.76 1xnbA1 GLY 157 HA3 -0.01 0.02 0.40 -0.51 4.01 3.91 1xnbA1 MET 158 H -0.06 0.56 -0.32 -0.55 8.47 8.11 1xnbA1 MET 158 HA -0.24 0.10 0.63 -0.75 4.52 4.26 1xnbA1 MET 158 HB2 -0.32 0.01 0.03 -0.04 2.15 1.82 1xnbA1 MET 158 HB3 -1.62 -0.08 -0.08 -0.04 2.03 0.21 1xnbA1 MET 158 HG2 -0.57 -0.03 -0.12 -0.04 2.63 1.86 1xnbA1 MET 158 HG3 -0.24 0.16 -0.30 -0.04 2.56 2.14 1xnbA1 MET 158 HE3 -0.02 0.04 -0.02 -0.04 2.10 2.06 1xnbA1 ASN 159 H 0.07 0.27 -0.07 -0.55 8.53 8.26 1xnbA1 ASN 159 HA 0.09 0.08 0.71 -0.75 4.76 4.89 1xnbA1 ASN 159 HB2 0.05 -0.01 0.02 -0.04 2.88 2.90 1xnbA1 ASN 159 HB3 0.05 0.07 -0.03 -0.04 2.79 2.84 1xnbA1 ASN 159 HD21 0.01 0.01 -0.11 -0.04 7.03 6.90 1xnbA1 ASN 159 HD22 0.02 0.04 -0.08 -0.04 7.74 7.68 1xnbA1 LEU 160 H 0.11 0.08 0.07 -0.55 8.37 8.08 1xnbA1 LEU 160 HA -0.03 0.07 0.44 -0.75 4.35 4.07 1xnbA1 LEU 160 HB2 0.01 -0.01 0.02 -0.04 1.64 1.61 1xnbA1 LEU 160 HB3 -0.43 0.03 -0.02 -0.04 1.64 1.18 1xnbA1 LEU 160 HG 0.30 0.04 -0.16 -0.04 1.64 1.78 1xnbA1 LEU 160 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.83 1xnbA1 LEU 160 HD23 -0.05 -0.00 -0.19 -0.04 0.89 0.62 1xnbA1 GLY 161 H -0.30 0.00 -0.02 -0.55 8.43 7.57 1xnbA1 GLY 161 HA2 -0.11 0.18 0.38 -0.51 4.01 3.95 1xnbA1 GLY 161 HA3 -0.21 0.12 -0.10 -0.51 4.01 3.31 1xnbA1 SER 162 H -0.07 0.48 0.27 -0.55 8.46 8.60 1xnbA1 SER 162 HA 0.07 0.15 0.63 -0.75 4.49 4.57 1xnbA1 SER 162 HB2 0.06 -0.06 0.11 -0.04 3.95 4.02 1xnbA1 SER 162 HB3 0.03 0.02 0.09 -0.04 3.93 4.03 1xnbA1 ASN 163 H -0.11 0.47 -0.02 -0.55 8.53 8.32 1xnbA1 ASN 163 HA 0.09 0.18 0.92 -0.75 4.76 5.19 1xnbA1 ASN 163 HB2 -0.01 0.00 -0.04 -0.04 2.88 2.79 1xnbA1 ASN 163 HB3 -0.06 -0.12 0.08 -0.04 2.79 2.64 1xnbA1 ASN 163 HD21 0.03 0.01 -0.04 -0.04 7.03 6.99 1xnbA1 ASN 163 HD22 0.07 0.04 0.09 -0.04 7.74 7.90 1xnbA1 TRP 164 H 0.38 0.20 0.08 -0.55 7.97 8.09 1xnbA1 TRP 164 HA -0.01 0.08 0.80 -0.75 4.62 4.74 1xnbA1 TRP 164 HB2 -0.00 -0.02 0.14 -0.04 3.23 3.31 1xnbA1 TRP 164 HB3 0.01 0.02 0.01 -0.04 3.23 3.23 1xnbA1 TRP 164 HD1 -0.01 0.07 -0.11 -0.04 7.22 7.12 1xnbA1 TRP 164 HE1 -0.05 0.03 -0.08 -0.04 10.20 10.07 1xnbA1 TRP 164 HE3 0.08 0.02 -0.23 -0.04 7.59 7.42 1xnbA1 TRP 164 HZ2 -0.12 0.01 -0.10 -0.04 7.44 7.19 1xnbA1 TRP 164 HZ3 0.14 -0.03 -0.28 -0.04 7.13 6.93 1xnbA1 TRP 164 HH2 -0.07 -0.03 -0.18 -0.04 7.19 6.87 1xnbA1 ALA 165 H -0.02 0.51 0.28 -0.55 8.40 8.64 1xnbA1 ALA 165 HA -0.03 0.18 0.78 -0.75 4.34 4.52 1xnbA1 ALA 165 HB3 -0.25 -0.04 0.05 -0.04 1.41 1.13 1xnbA1 TYR 166 H -0.30 0.01 0.15 -0.55 8.29 7.60 1xnbA1 TYR 166 HA -0.11 0.24 0.20 -0.75 4.56 4.13 1xnbA1 TYR 166 HB2 -0.54 -0.01 -0.07 -0.04 3.06 2.40 1xnbA1 TYR 166 HB3 -0.92 0.02 0.08 -0.04 2.98 2.12 1xnbA1 TYR 166 HD2 -0.15 0.04 -0.25 -0.04 7.15 6.75 1xnbA1 TYR 166 HE2 0.06 0.02 -0.17 -0.04 6.85 6.72 1xnbA1 GLN 167 H 0.25 0.53 0.12 -0.55 8.47 8.82 1xnbA1 GLN 167 HA 0.08 0.23 0.84 -0.75 4.36 4.76 1xnbA1 GLN 167 HB2 0.25 0.04 -0.15 -0.04 2.15 2.24 1xnbA1 GLN 167 HB3 0.33 -0.05 0.10 -0.04 2.02 2.35 1xnbA1 GLN 167 HG2 0.18 -0.01 -0.17 -0.04 2.40 2.36 1xnbA1 GLN 167 HG3 0.07 0.04 -0.07 -0.04 2.39 2.39 1xnbA1 GLN 167 HE21 -0.03 0.29 0.01 -0.04 6.97 7.19 1xnbA1 GLN 167 HE22 -0.34 0.02 -0.11 -0.04 7.69 7.22 1xnbA1 VAL 168 H 0.15 0.79 0.30 -0.55 8.24 8.93 1xnbA1 VAL 168 HA 0.15 0.17 0.90 -0.75 4.13 4.59 1xnbA1 VAL 168 HB 0.03 0.06 -0.43 -0.04 2.12 1.73 1xnbA1 VAL 168 HG13 0.17 -0.04 -0.60 -0.04 0.97 0.46 1xnbA1 VAL 168 HG23 0.18 0.01 -0.34 -0.04 0.95 0.76 1xnbA1 MET 169 H 0.08 0.64 0.30 -0.55 8.47 8.93 1xnbA1 MET 169 HA 0.01 0.08 0.80 -0.75 4.52 4.66 1xnbA1 MET 169 HB2 0.09 -0.01 0.10 -0.04 2.15 2.28 1xnbA1 MET 169 HB3 0.13 -0.00 0.21 -0.04 2.03 2.32 1xnbA1 MET 169 HG2 -0.30 -0.02 -0.11 -0.04 2.63 2.15 1xnbA1 MET 169 HG3 -0.19 0.03 -0.22 -0.04 2.56 2.14 1xnbA1 MET 169 HE3 0.03 0.00 -0.12 -0.04 2.10 1.96 1xnbA1 ALA 170 H 0.03 0.80 0.27 -0.55 8.40 8.95 1xnbA1 ALA 170 HA 0.07 0.25 1.16 -0.75 4.34 5.06 1xnbA1 ALA 170 HB3 -0.06 -0.02 -0.24 -0.04 1.41 1.05 1xnbA1 THR 171 H 0.08 0.74 0.34 -0.55 8.28 8.89 1xnbA1 THR 171 HA 0.17 0.33 0.97 -0.75 4.39 5.11 1xnbA1 THR 171 HB 0.28 -0.03 0.12 -0.04 4.32 4.64 1xnbA1 THR 171 HG23 0.17 -0.01 -0.25 -0.04 1.22 1.08 1xnbA1 GLU 172 H 0.04 0.53 0.27 -0.55 8.60 8.89 1xnbA1 GLU 172 HA -0.58 0.31 1.08 -0.75 4.29 4.34 1xnbA1 GLU 172 HB2 -0.15 -0.02 -0.03 -0.04 2.09 1.84 1xnbA1 GLU 172 HB3 0.09 -0.07 0.06 -0.04 1.99 2.03 1xnbA1 GLU 172 HG2 -0.23 -0.07 -0.34 -0.04 2.34 1.66 1xnbA1 GLU 172 HG3 -0.26 0.24 0.11 -0.04 2.34 2.38 1xnbA1 GLY 173 H -1.48 0.46 0.27 -0.55 8.43 7.13 1xnbA1 GLY 173 HA2 -0.29 0.22 0.94 -0.51 4.01 4.37 1xnbA1 GLY 173 HA3 -0.67 -0.02 0.23 -0.51 4.01 3.03 1xnbA1 TYR 174 H 0.07 0.58 0.08 -0.55 8.29 8.46 1xnbA1 TYR 174 HA 0.01 0.24 0.65 -0.75 4.56 4.70 1xnbA1 TYR 174 HB2 -0.05 0.01 -0.18 -0.04 3.06 2.80 1xnbA1 TYR 174 HB3 -0.04 -0.03 0.02 -0.04 2.98 2.89 1xnbA1 TYR 174 HD2 0.01 -0.03 -0.12 -0.04 7.15 6.97 1xnbA1 TYR 174 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 1xnbA1 GLN 175 H -0.22 0.51 -0.10 -0.55 8.47 8.11 1xnbA1 GLN 175 HA -0.12 0.44 0.35 -0.75 4.36 4.28 1xnbA1 GLN 175 HB2 -0.45 0.02 -0.07 -0.04 2.15 1.61 1xnbA1 GLN 175 HB3 -0.20 -0.02 0.18 -0.04 2.02 1.94 1xnbA1 GLN 175 HG2 -0.34 0.20 0.16 -0.04 2.40 2.37 1xnbA1 GLN 175 HG3 -1.44 -0.11 -0.09 -0.04 2.39 0.72 1xnbA1 GLN 175 HE21 -0.04 -0.01 0.00 -0.04 6.97 6.89 1xnbA1 GLN 175 HE22 -0.12 -0.02 0.03 -0.04 7.69 7.53 1xnbA1 SER 176 H 0.21 0.08 -0.11 -0.55 8.46 8.10 1xnbA1 SER 176 HA 0.10 0.20 0.78 -0.75 4.49 4.82 1xnbA1 SER 176 HB2 0.23 -0.03 -0.04 -0.04 3.95 4.07 1xnbA1 SER 176 HB3 0.18 0.05 -0.20 -0.04 3.93 3.91 1xnbA1 SER 177 H 0.02 0.44 0.13 -0.55 8.46 8.50 1xnbA1 SER 177 HA -0.38 0.15 0.48 -0.75 4.49 3.98 1xnbA1 SER 177 HB2 -0.19 0.06 0.11 -0.04 3.95 3.89 1xnbA1 SER 177 HB3 -0.27 0.14 0.28 -0.04 3.93 4.04 1xnbA1 GLY 178 H -1.16 0.66 0.37 -0.55 8.43 7.75 1xnbA1 GLY 178 HA2 -0.73 0.14 0.38 -0.51 4.01 3.29 1xnbA1 GLY 178 HA3 -1.55 0.01 0.69 -0.51 4.01 2.65 1xnbA1 SER 179 H -0.63 0.47 0.10 -0.55 8.46 7.85 1xnbA1 SER 179 HA -0.03 0.31 0.89 -0.75 4.49 4.91 1xnbA1 SER 179 HB2 -0.14 -0.03 0.02 -0.04 3.95 3.76 1xnbA1 SER 179 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 1xnbA1 SER 180 H 0.31 0.63 0.36 -0.55 8.46 9.21 1xnbA1 SER 180 HA 0.32 0.20 0.37 -0.75 4.49 4.62 1xnbA1 SER 180 HB2 0.62 0.08 0.10 -0.04 3.95 4.70 1xnbA1 SER 180 HB3 0.79 -0.01 -0.17 -0.04 3.93 4.50 1xnbA1 ASN 181 H 0.20 0.66 0.27 -0.55 8.53 9.12 1xnbA1 ASN 181 HA 0.01 0.25 0.92 -0.75 4.76 5.18 1xnbA1 ASN 181 HB2 0.08 0.03 -0.06 -0.04 2.88 2.89 1xnbA1 ASN 181 HB3 0.08 -0.14 0.15 -0.04 2.79 2.83 1xnbA1 ASN 181 HD21 0.04 -0.01 -0.04 -0.04 7.03 6.97 1xnbA1 ASN 181 HD22 0.05 -0.01 -0.01 -0.04 7.74 7.73 1xnbA1 VAL 182 H -0.35 0.68 0.38 -0.55 8.24 8.39 1xnbA1 VAL 182 HA 0.06 0.16 1.19 -0.75 4.13 4.78 1xnbA1 VAL 182 HB -0.66 0.03 0.02 -0.04 2.12 1.46 1xnbA1 VAL 182 HG13 0.14 0.00 -0.20 -0.04 0.97 0.87 1xnbA1 VAL 182 HG23 0.02 -0.01 -0.22 -0.04 0.95 0.70 1xnbA1 THR 183 H 0.21 0.49 0.34 -0.55 8.28 8.78 1xnbA1 THR 183 HA 0.19 0.27 0.84 -0.75 4.39 4.94 1xnbA1 THR 183 HB 0.32 -0.02 0.15 -0.04 4.32 4.73 1xnbA1 THR 183 HG23 0.18 -0.00 -0.16 -0.04 1.22 1.20 1xnbA1 VAL 184 H 0.30 0.58 0.28 -0.55 8.24 8.85 1xnbA1 VAL 184 HA 0.29 0.26 1.11 -0.75 4.13 5.03 1xnbA1 VAL 184 HB 0.13 -0.03 0.16 -0.04 2.12 2.34 1xnbA1 VAL 184 HG13 0.12 0.02 0.05 -0.04 0.97 1.12 1xnbA1 VAL 184 HG23 0.27 0.01 -0.02 -0.04 0.95 1.17 1xnbA1 TRP 185 H 0.07 0.69 0.24 -0.55 7.97 8.42 1xnbA1 TRP 185 HA 0.25 0.28 0.42 -0.75 4.62 4.82 1xnbA1 TRP 185 HB2 0.15 0.22 0.13 -0.04 3.23 3.69 1xnbA1 TRP 185 HB3 0.12 -0.01 -0.15 -0.04 3.23 3.15 1xnbA1 TRP 185 HD1 0.10 0.10 0.02 -0.04 7.22 7.40 1xnbA1 TRP 185 HE1 0.06 -0.01 -0.04 -0.04 10.20 10.17 1xnbA1 TRP 185 HE3 0.12 -0.09 -0.63 -0.04 7.59 6.95 1xnbA1 TRP 185 HZ2 0.03 -0.01 -0.08 -0.04 7.44 7.34 1xnbA1 TRP 185 HZ3 0.08 0.01 -0.21 -0.04 7.13 6.97 1xnbA1 TRP 185 HH2 0.01 -0.01 -0.19 -0.04 7.19 6.96