============================================================================= 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 36.584 35.256 34.280 -99.200 -91.000 TRP 6 1.040 43.843 34.136 31.891 -99.200 -91.000 TRP6 6 1.020 44.031 32.847 29.910 -99.200 -91.000 TRP 9 1.040 40.013 24.933 38.496 -99.200 -91.000 TRP6 9 1.020 39.360 22.806 37.685 -99.200 -91.000 TYR 26 0.840 41.593 30.438 24.780 -99.200 -91.000 TRP 30 1.040 45.406 19.132 26.822 -99.200 -91.000 TRP6 30 1.020 44.504 20.440 25.055 -99.200 -91.000 PHE 36 1.000 43.150 21.481 30.070 -99.200 -91.000 TRP 42 1.040 32.305 39.177 26.945 -99.200 -91.000 TRP6 42 1.020 32.313 37.389 25.382 -99.200 -91.000 PHE 48 1.000 18.397 38.897 26.638 -99.200 -91.000 TYR 53 0.840 34.232 29.154 18.042 -99.200 -91.000 TRP 58 1.040 39.411 21.010 18.431 -99.200 -91.000 TRP6 58 1.020 39.627 21.374 20.765 -99.200 -91.000 TYR 65 0.840 34.229 17.722 26.735 -99.200 -91.000 PHE 69 1.000 33.041 25.913 32.085 -99.200 -91.000 TRP 71 1.040 30.640 27.425 36.615 -99.200 -91.000 TRP6 71 1.020 29.892 25.614 37.942 -99.200 -91.000 TYR 79 0.840 26.162 28.751 30.470 -99.200 -91.000 TYR 80 0.840 30.436 21.912 29.900 -99.200 -91.000 TRP 85 1.040 33.547 15.172 19.695 -99.200 -91.000 TRP6 85 1.020 31.665 16.216 18.705 -99.200 -91.000 TYR 88 0.840 32.936 11.162 26.410 -99.200 -91.000 TYR 94 0.840 17.475 13.453 22.215 -99.200 -91.000 TYR 105 0.840 25.082 23.340 18.286 -99.200 -91.000 TYR 108 0.840 23.156 14.538 24.670 -99.200 -91.000 TYR 113 0.840 25.306 12.714 41.334 -99.200 -91.000 PHE 125 1.000 28.715 21.043 39.256 -99.200 -91.000 TYR 128 0.840 20.238 23.432 32.646 -99.200 -91.000 TRP 129 1.040 26.370 18.511 29.313 -99.200 -91.000 TRP6 129 1.020 28.711 18.493 28.971 -99.200 -91.000 PHE 146 1.000 24.094 30.876 26.319 -99.200 -91.000 HIS 149 0.900 22.925 26.464 21.433 -99.200 -91.000 TRP 153 1.040 19.999 24.402 26.540 -99.200 -91.000 TRP6 153 1.020 21.867 25.555 27.434 -99.200 -91.000 HIS 156 0.900 13.708 20.254 25.025 -99.200 -91.000 TRP 164 1.040 22.584 35.037 33.827 -99.200 -91.000 TRP6 164 1.020 22.979 33.624 31.969 -99.200 -91.000 TYR 166 0.840 33.740 31.284 34.938 -99.200 -91.000 TYR 174 0.840 38.895 13.224 33.406 -99.200 -91.000 TRP 185 1.040 34.853 38.524 16.873 -99.200 -91.000 TRP6 185 1.020 36.004 36.668 15.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bvvA1 ALA 1 HA 0.23 -0.05 0.21 -0.75 4.34 3.97 2bvvA1 ALA 1 HB3 0.32 -0.00 0.01 -0.04 1.41 1.70 2bvvA1 SER 2 H 0.22 0.07 0.09 -0.55 8.46 8.30 2bvvA1 SER 2 HA 0.15 0.05 0.60 -0.75 4.49 4.53 2bvvA1 SER 2 HB2 0.14 -0.06 0.17 -0.04 3.95 4.16 2bvvA1 SER 2 HB3 0.10 0.12 -0.01 -0.04 3.93 4.10 2bvvA1 THR 3 H 0.02 0.11 0.20 -0.55 8.28 8.07 2bvvA1 THR 3 HA -0.68 0.07 0.62 -0.75 4.39 3.65 2bvvA1 THR 3 HB -0.41 0.00 0.24 -0.04 4.32 4.11 2bvvA1 THR 3 HG23 -0.52 0.02 -0.03 -0.04 1.22 0.64 2bvvA1 ASP 4 H -0.25 0.39 0.44 -0.55 8.40 8.44 2bvvA1 ASP 4 HA 0.02 0.23 0.89 -0.75 4.63 5.02 2bvvA1 ASP 4 HB2 0.11 -0.02 0.20 -0.04 2.71 2.96 2bvvA1 ASP 4 HB3 0.11 0.09 -0.08 -0.04 2.70 2.78 2bvvA1 TYR 5 H -0.03 0.36 0.16 -0.55 8.29 8.23 2bvvA1 TYR 5 HA 0.04 0.23 0.91 -0.75 4.56 4.99 2bvvA1 TYR 5 HB2 0.05 -0.12 -0.47 -0.04 3.06 2.48 2bvvA1 TYR 5 HB3 -0.04 -0.10 -0.53 -0.04 2.98 2.27 2bvvA1 TYR 5 HD2 -0.06 -0.01 -0.25 -0.04 7.15 6.78 2bvvA1 TYR 5 HE2 -0.47 -0.01 -0.14 -0.04 6.85 6.19 2bvvA1 TRP 6 H -0.50 0.24 0.06 -0.55 7.97 7.22 2bvvA1 TRP 6 HA -0.30 0.23 0.96 -0.75 4.62 4.76 2bvvA1 TRP 6 HB2 -0.18 0.05 -0.05 -0.04 3.23 3.01 2bvvA1 TRP 6 HB3 -0.27 -0.02 0.11 -0.04 3.23 3.00 2bvvA1 TRP 6 HD1 -0.14 -0.02 -0.05 -0.04 7.22 6.97 2bvvA1 TRP 6 HE1 -0.07 0.00 -0.09 -0.04 10.20 10.00 2bvvA1 TRP 6 HE3 -0.20 0.05 -0.03 -0.04 7.59 7.36 2bvvA1 TRP 6 HZ2 -0.03 0.00 -0.26 -0.04 7.44 7.11 2bvvA1 TRP 6 HZ3 -0.26 -0.04 -0.14 -0.04 7.13 6.65 2bvvA1 TRP 6 HH2 0.03 -0.03 -0.26 -0.04 7.19 6.88 2bvvA1 GLN 7 H -0.56 0.84 0.23 -0.55 8.47 8.43 2bvvA1 GLN 7 HA -0.60 0.12 0.80 -0.75 4.36 3.92 2bvvA1 GLN 7 HB2 -0.24 -0.03 -0.20 -0.04 2.15 1.64 2bvvA1 GLN 7 HB3 -0.35 0.00 -0.04 -0.04 2.02 1.59 2bvvA1 GLN 7 HG2 -0.11 -0.03 -0.31 -0.04 2.40 1.90 2bvvA1 GLN 7 HG3 -0.25 0.12 -0.44 -0.04 2.39 1.77 2bvvA1 GLN 7 HE21 0.03 0.01 -0.12 -0.04 6.97 6.85 2bvvA1 GLN 7 HE22 0.05 0.02 -0.13 -0.04 7.69 7.59 2bvvA1 ASN 8 H -0.45 0.20 0.01 -0.55 8.53 7.75 2bvvA1 ASN 8 HA -0.45 0.15 0.81 -0.75 4.76 4.51 2bvvA1 ASN 8 HB2 -1.22 0.02 -0.24 -0.04 2.88 1.40 2bvvA1 ASN 8 HB3 -0.34 0.01 0.11 -0.04 2.79 2.53 2bvvA1 ASN 8 HD21 0.09 0.00 -0.01 -0.04 7.03 7.08 2bvvA1 ASN 8 HD22 0.23 0.00 -0.01 -0.04 7.74 7.92 2bvvA1 TRP 9 H 0.07 0.69 0.22 -0.55 7.97 8.40 2bvvA1 TRP 9 HA -0.07 0.22 1.06 -0.75 4.62 5.07 2bvvA1 TRP 9 HB2 -0.06 0.01 -0.07 -0.04 3.23 3.07 2bvvA1 TRP 9 HB3 -0.05 -0.01 0.07 -0.04 3.23 3.20 2bvvA1 TRP 9 HD1 -0.01 0.02 0.01 -0.04 7.22 7.21 2bvvA1 TRP 9 HE1 0.03 0.01 -0.07 -0.04 10.20 10.12 2bvvA1 TRP 9 HE3 -0.01 -0.15 -0.24 -0.04 7.59 7.15 2bvvA1 TRP 9 HZ2 0.07 0.02 -0.10 -0.04 7.44 7.39 2bvvA1 TRP 9 HZ3 0.03 -0.07 -0.42 -0.04 7.13 6.64 2bvvA1 TRP 9 HH2 0.09 -0.02 -0.10 -0.04 7.19 7.12 2bvvA1 THR 10 H -0.81 0.35 0.23 -0.55 8.28 7.50 2bvvA1 THR 10 HA -0.72 0.20 0.90 -0.75 4.39 4.01 2bvvA1 THR 10 HB -0.22 0.07 -0.10 -0.04 4.32 4.04 2bvvA1 THR 10 HG23 -0.24 0.03 -0.03 -0.04 1.22 0.93 2bvvA1 ASP 11 H -0.66 0.54 0.30 -0.55 8.40 8.04 2bvvA1 ASP 11 HA -0.44 0.19 0.72 -0.75 4.63 4.34 2bvvA1 ASP 11 HB2 -0.01 0.05 0.23 -0.04 2.71 2.95 2bvvA1 ASP 11 HB3 -0.12 0.05 0.16 -0.04 2.70 2.76 2bvvA1 GLY 12 H -0.29 0.00 -0.48 -0.55 8.43 7.11 2bvvA1 GLY 12 HA2 -0.13 0.05 0.23 -0.51 4.01 3.64 2bvvA1 GLY 12 HA3 -0.10 0.19 0.65 -0.51 4.01 4.25 2bvvA1 GLY 13 H -0.09 -0.08 -0.21 -0.55 8.43 7.49 2bvvA1 GLY 13 HA2 -0.04 0.13 0.54 -0.51 4.01 4.14 2bvvA1 GLY 13 HA3 -0.03 -0.06 0.24 -0.51 4.01 3.65 2bvvA1 GLY 14 H -0.02 0.08 0.19 -0.55 8.43 8.13 2bvvA1 GLY 14 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.84 2bvvA1 GLY 14 HA3 -0.00 0.26 0.25 -0.51 4.01 4.01 2bvvA1 ILE 15 H -0.00 0.63 0.23 -0.55 8.25 8.56 2bvvA1 ILE 15 HA -0.04 0.19 0.89 -0.75 4.18 4.46 2bvvA1 ILE 15 HB -0.01 -0.07 0.13 -0.04 1.89 1.90 2bvvA1 ILE 15 HG12 -0.02 -0.01 -0.09 -0.04 1.49 1.34 2bvvA1 ILE 15 HG13 -0.02 -0.01 -0.05 -0.04 1.21 1.09 2bvvA1 ILE 15 HG23 -0.01 0.00 -0.18 -0.04 0.93 0.70 2bvvA1 ILE 15 HD13 -0.02 0.06 -0.18 -0.04 0.88 0.69 2bvvA1 VAL 16 H -0.07 0.26 0.03 -0.55 8.24 7.91 2bvvA1 VAL 16 HA -0.13 0.18 0.85 -0.75 4.13 4.27 2bvvA1 VAL 16 HB -0.19 0.01 0.05 -0.04 2.12 1.95 2bvvA1 VAL 16 HG13 -0.39 -0.02 -0.22 -0.04 0.97 0.31 2bvvA1 VAL 16 HG23 -0.44 0.00 -0.32 -0.04 0.95 0.15 2bvvA1 ASN 17 H 0.02 0.86 0.19 -0.55 8.53 9.05 2bvvA1 ASN 17 HA 0.03 0.16 0.87 -0.75 4.76 5.07 2bvvA1 ASN 17 HB2 0.02 -0.01 0.04 -0.04 2.88 2.89 2bvvA1 ASN 17 HB3 0.05 -0.00 0.26 -0.04 2.79 3.05 2bvvA1 ASN 17 HD21 0.04 -0.01 -0.12 -0.04 7.03 6.90 2bvvA1 ASN 17 HD22 0.04 0.04 0.00 -0.04 7.74 7.77 2bvvA1 ALA 18 H 0.09 0.28 0.04 -0.55 8.40 8.27 2bvvA1 ALA 18 HA 0.25 0.24 0.93 -0.75 4.34 5.00 2bvvA1 ALA 18 HB3 0.25 -0.00 -0.01 -0.04 1.41 1.61 2bvvA1 VAL 19 H 0.30 0.71 0.35 -0.55 8.24 9.05 2bvvA1 VAL 19 HA 0.05 0.19 1.01 -0.75 4.13 4.62 2bvvA1 VAL 19 HB 0.10 -0.10 0.14 -0.04 2.12 2.22 2bvvA1 VAL 19 HG13 -0.02 0.00 -0.24 -0.04 0.97 0.68 2bvvA1 VAL 19 HG23 0.07 0.03 -0.21 -0.04 0.95 0.79 2bvvA1 ASN 20 H -0.31 0.19 0.08 -0.55 8.53 7.96 2bvvA1 ASN 20 HA -1.00 0.11 0.75 -0.75 4.76 3.87 2bvvA1 ASN 20 HB2 -1.78 -0.03 0.07 -0.04 2.88 1.10 2bvvA1 ASN 20 HB3 -0.61 -0.03 0.22 -0.04 2.79 2.33 2bvvA1 ASN 20 HD21 -0.50 -0.00 -0.03 -0.04 7.03 6.46 2bvvA1 ASN 20 HD22 -0.87 -0.04 0.01 -0.04 7.74 6.80 2bvvA1 GLY 21 H -0.10 0.29 0.23 -0.55 8.43 8.31 2bvvA1 GLY 21 HA2 -0.08 -0.00 0.39 -0.51 4.01 3.81 2bvvA1 GLY 21 HA3 -0.02 -0.05 0.21 -0.51 4.01 3.64 2bvvA1 SER 22 H -0.03 0.02 0.12 -0.55 8.46 8.02 2bvvA1 SER 22 HA -0.05 0.12 0.54 -0.75 4.49 4.35 2bvvA1 SER 22 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.95 2bvvA1 SER 22 HB3 -0.03 0.02 0.12 -0.04 3.93 4.00 2bvvA1 GLY 23 H -0.02 0.10 0.19 -0.55 8.43 8.16 2bvvA1 GLY 23 HA2 0.01 0.04 0.40 -0.51 4.01 3.95 2bvvA1 GLY 23 HA3 0.02 -0.03 0.45 -0.51 4.01 3.93 2bvvA1 GLY 24 H 0.08 0.10 0.25 -0.55 8.43 8.31 2bvvA1 GLY 24 HA2 0.08 0.15 0.80 -0.51 4.01 4.54 2bvvA1 GLY 24 HA3 0.16 0.33 0.58 -0.51 4.01 4.56 2bvvA1 ASN 25 H 0.07 0.54 -0.27 -0.55 8.53 8.33 2bvvA1 ASN 25 HA 0.12 0.25 1.04 -0.75 4.76 5.41 2bvvA1 ASN 25 HB2 0.06 -0.08 0.07 -0.04 2.88 2.88 2bvvA1 ASN 25 HB3 0.04 0.10 0.09 -0.04 2.79 2.97 2bvvA1 ASN 25 HD21 0.03 -0.06 -0.10 -0.04 7.03 6.86 2bvvA1 ASN 25 HD22 0.05 -0.02 -0.14 -0.04 7.74 7.59 2bvvA1 TYR 26 H -0.02 0.65 0.47 -0.55 8.29 8.84 2bvvA1 TYR 26 HA 0.05 0.04 0.74 -0.75 4.56 4.64 2bvvA1 TYR 26 HB2 0.42 0.11 0.19 -0.04 3.06 3.73 2bvvA1 TYR 26 HB3 0.24 0.06 -0.18 -0.04 2.98 3.07 2bvvA1 TYR 26 HD2 0.26 0.08 -0.23 -0.04 7.15 7.22 2bvvA1 TYR 26 HE2 0.16 0.03 -0.07 -0.04 6.85 6.92 2bvvA1 SER 27 H 0.32 0.46 0.41 -0.55 8.46 9.09 2bvvA1 SER 27 HA 0.13 0.18 0.92 -0.75 4.49 4.97 2bvvA1 SER 27 HB2 0.13 0.09 0.22 -0.04 3.95 4.35 2bvvA1 SER 27 HB3 0.08 -0.03 0.03 -0.04 3.93 3.97 2bvvA1 VAL 28 H 0.29 0.65 0.37 -0.55 8.24 9.00 2bvvA1 VAL 28 HA 0.26 0.34 0.94 -0.75 4.13 4.91 2bvvA1 VAL 28 HB 0.54 -0.07 -0.09 -0.04 2.12 2.47 2bvvA1 VAL 28 HG13 0.16 -0.01 -0.32 -0.04 0.97 0.77 2bvvA1 VAL 28 HG23 0.44 0.01 -0.31 -0.04 0.95 1.05 2bvvA1 ASN 29 H 0.17 0.55 0.20 -0.55 8.53 8.91 2bvvA1 ASN 29 HA 0.07 0.27 1.01 -0.75 4.76 5.35 2bvvA1 ASN 29 HB2 0.05 -0.06 0.19 -0.04 2.88 3.02 2bvvA1 ASN 29 HB3 -0.01 0.03 0.07 -0.04 2.79 2.84 2bvvA1 ASN 29 HD21 0.05 -0.01 -0.09 -0.04 7.03 6.94 2bvvA1 ASN 29 HD22 0.06 0.03 -0.00 -0.04 7.74 7.78 2bvvA1 TRP 30 H -0.15 0.61 0.26 -0.55 7.97 8.15 2bvvA1 TRP 30 HA -0.16 0.33 1.03 -0.75 4.62 5.07 2bvvA1 TRP 30 HB2 -0.36 0.09 0.04 -0.04 3.23 2.96 2bvvA1 TRP 30 HB3 -0.46 -0.06 -0.25 -0.04 3.23 2.42 2bvvA1 TRP 30 HD1 0.11 0.22 -0.49 -0.04 7.22 7.02 2bvvA1 TRP 30 HE1 0.14 -0.01 -0.58 -0.04 10.20 9.71 2bvvA1 TRP 30 HE3 0.07 -0.08 -0.54 -0.04 7.59 7.00 2bvvA1 TRP 30 HZ2 -0.01 0.00 -0.32 -0.04 7.44 7.08 2bvvA1 TRP 30 HZ3 0.19 0.00 -0.49 -0.04 7.13 6.79 2bvvA1 TRP 30 HH2 -0.13 0.04 -0.37 -0.04 7.19 6.68 2bvvA1 SER 31 H 0.10 0.68 0.31 -0.55 8.46 9.00 2bvvA1 SER 31 HA -0.05 0.03 0.88 -0.75 4.49 4.59 2bvvA1 SER 31 HB2 -0.06 0.05 -0.24 -0.04 3.95 3.66 2bvvA1 SER 31 HB3 -0.02 -0.04 0.06 -0.04 3.93 3.90 2bvvA1 ASN 32 H 0.03 0.14 0.01 -0.55 8.53 8.16 2bvvA1 ASN 32 HA 0.03 0.04 0.25 -0.75 4.76 4.33 2bvvA1 ASN 32 HB2 -0.00 0.02 -0.03 -0.04 2.88 2.83 2bvvA1 ASN 32 HB3 -0.00 0.03 0.14 -0.04 2.79 2.92 2bvvA1 ASN 32 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.96 2bvvA1 ASN 32 HD22 -0.02 -0.00 -0.15 -0.04 7.74 7.53 2bvvA1 THR 33 H 0.16 0.22 -0.09 -0.55 8.28 8.01 2bvvA1 THR 33 HA 0.03 0.26 0.10 -0.75 4.39 4.03 2bvvA1 THR 33 HB 0.14 -0.09 -0.15 -0.04 4.32 4.18 2bvvA1 THR 33 HG23 0.08 0.01 -0.23 -0.04 1.22 1.04 2bvvA1 GLY 34 H 0.02 0.22 -0.09 -0.55 8.43 8.04 2bvvA1 GLY 34 HA2 -0.09 0.20 0.78 -0.51 4.01 4.39 2bvvA1 GLY 34 HA3 0.00 -0.02 0.41 -0.51 4.01 3.89 2bvvA1 ASN 35 H 0.10 0.12 0.20 -0.55 8.53 8.41 2bvvA1 ASN 35 HA 0.19 0.45 1.05 -0.75 4.76 5.69 2bvvA1 ASN 35 HB2 0.44 -0.01 0.04 -0.04 2.88 3.32 2bvvA1 ASN 35 HB3 0.38 -0.05 0.11 -0.04 2.79 3.19 2bvvA1 ASN 35 HD21 0.06 -0.05 -0.07 -0.04 7.03 6.93 2bvvA1 ASN 35 HD22 0.10 0.44 0.28 -0.04 7.74 8.52 2bvvA1 PHE 36 H -0.24 0.53 0.33 -0.55 8.34 8.42 2bvvA1 PHE 36 HA -0.07 0.13 0.69 -0.75 4.62 4.62 2bvvA1 PHE 36 HB2 -0.17 0.17 0.14 -0.04 3.15 3.25 2bvvA1 PHE 36 HB3 -0.20 -0.09 -0.23 -0.04 3.06 2.51 2bvvA1 PHE 36 HD2 -0.18 0.03 -0.34 -0.04 7.28 6.75 2bvvA1 PHE 36 HE2 -0.67 0.01 -0.27 -0.04 7.38 6.41 2bvvA1 PHE 36 HZ -2.61 0.01 -0.35 -0.04 7.32 4.33 2bvvA1 VAL 37 H 0.34 0.70 0.26 -0.55 8.24 8.98 2bvvA1 VAL 37 HA -0.23 0.25 0.93 -0.75 4.13 4.33 2bvvA1 VAL 37 HB -0.00 -0.06 -0.01 -0.04 2.12 2.01 2bvvA1 VAL 37 HG13 -0.63 -0.00 -0.28 -0.04 0.97 0.01 2bvvA1 VAL 37 HG23 -0.18 -0.01 -0.28 -0.04 0.95 0.44 2bvvA1 VAL 38 H -0.08 0.63 0.25 -0.55 8.24 8.50 2bvvA1 VAL 38 HA -0.39 0.37 0.92 -0.75 4.13 4.27 2bvvA1 VAL 38 HB 0.09 -0.03 0.03 -0.04 2.12 2.16 2bvvA1 VAL 38 HG13 -0.34 0.02 -0.11 -0.04 0.97 0.50 2bvvA1 VAL 38 HG23 -0.00 -0.03 -0.21 -0.04 0.95 0.67 2bvvA1 GLY 39 H -0.78 0.65 0.32 -0.55 8.43 8.08 2bvvA1 GLY 39 HA2 -1.32 0.07 0.38 -0.51 4.01 2.63 2bvvA1 GLY 39 HA3 -0.31 0.08 0.32 -0.51 4.01 3.59 2bvvA1 LYS 40 H -0.09 0.37 0.25 -0.55 8.42 8.40 2bvvA1 LYS 40 HA 0.02 0.28 1.08 -0.75 4.32 4.94 2bvvA1 LYS 40 HB2 0.22 0.02 0.12 -0.04 1.87 2.20 2bvvA1 LYS 40 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 2bvvA1 LYS 40 HG2 0.32 0.04 0.06 -0.04 1.46 1.84 2bvvA1 LYS 40 HG3 0.38 -0.11 -0.25 -0.04 1.46 1.44 2bvvA1 LYS 40 HD2 0.28 0.01 -0.51 -0.04 1.69 1.42 2bvvA1 LYS 40 HD3 0.09 -0.01 -0.00 -0.04 1.68 1.72 2bvvA1 LYS 40 HE2 -0.07 -0.07 -0.07 -0.04 2.99 2.75 2bvvA1 LYS 40 HE3 -0.16 -0.15 -0.06 -0.04 2.99 2.58 2bvvA1 GLY 41 H -0.13 0.51 0.24 -0.55 8.43 8.51 2bvvA1 GLY 41 HA2 -1.13 0.07 0.52 -0.51 4.01 2.96 2bvvA1 GLY 41 HA3 -0.12 0.20 0.67 -0.51 4.01 4.25 2bvvA1 TRP 42 H 0.37 0.78 0.32 -0.55 7.97 8.89 2bvvA1 TRP 42 HA 0.15 0.01 0.98 -0.75 4.62 5.01 2bvvA1 TRP 42 HB2 0.06 0.04 -0.01 -0.04 3.23 3.28 2bvvA1 TRP 42 HB3 0.06 0.03 0.01 -0.04 3.23 3.28 2bvvA1 TRP 42 HD1 0.08 0.01 0.01 -0.04 7.22 7.28 2bvvA1 TRP 42 HE1 0.09 0.13 -0.25 -0.04 10.20 10.13 2bvvA1 TRP 42 HE3 0.06 0.17 0.07 -0.04 7.59 7.84 2bvvA1 TRP 42 HZ2 0.11 0.04 -0.11 -0.04 7.44 7.44 2bvvA1 TRP 42 HZ3 0.03 -0.03 -0.02 -0.04 7.13 7.06 2bvvA1 TRP 42 HH2 0.04 0.10 0.05 -0.04 7.19 7.33 2bvvA1 THR 43 H 0.23 0.18 0.05 -0.55 8.28 8.20 2bvvA1 THR 43 HA -0.24 0.02 0.35 -0.75 4.39 3.76 2bvvA1 THR 43 HB 0.13 0.01 0.04 -0.04 4.32 4.45 2bvvA1 THR 43 HG23 0.07 0.01 -0.04 -0.04 1.22 1.22 2bvvA1 THR 44 H 0.18 0.05 -0.21 -0.55 8.28 7.76 2bvvA1 THR 44 HA 0.11 0.31 0.80 -0.75 4.39 4.86 2bvvA1 THR 44 HB 0.08 -0.09 0.08 -0.04 4.32 4.35 2bvvA1 THR 44 HG23 0.06 0.09 -0.07 -0.04 1.22 1.25 2bvvA1 GLY 45 H 0.24 0.77 -0.01 -0.55 8.43 8.88 2bvvA1 GLY 45 HA2 0.11 -0.03 0.38 -0.51 4.01 3.96 2bvvA1 GLY 45 HA3 0.40 0.07 0.19 -0.51 4.01 4.15 2bvvA1 SER 46 H -0.24 0.20 0.13 -0.55 8.46 8.01 2bvvA1 SER 46 HA -1.13 0.26 0.70 -0.75 4.49 3.57 2bvvA1 SER 46 HB2 -0.32 0.19 -0.11 -0.04 3.95 3.67 2bvvA1 SER 46 HB3 -0.31 -0.04 0.02 -0.04 3.93 3.56 2bvvA1 PRO 47 HA -0.26 0.12 0.47 -0.51 4.44 4.27 2bvvA1 PRO 47 HB2 -0.59 0.03 0.00 -0.04 2.28 1.68 2bvvA1 PRO 47 HB3 -0.22 0.06 0.03 -0.04 2.02 1.86 2bvvA1 PRO 47 HG2 -1.61 0.03 -0.01 -0.04 2.03 0.40 2bvvA1 PRO 47 HG3 -0.60 0.11 0.02 -0.04 2.03 1.52 2bvvA1 PRO 47 HD2 -0.98 0.10 0.19 -0.04 3.68 2.95 2bvvA1 PRO 47 HD3 -1.93 0.22 0.08 -0.04 3.65 1.98 2bvvA1 PHE 48 H -0.47 0.07 -0.35 -0.55 8.34 7.04 2bvvA1 PHE 48 HA -0.14 0.17 0.75 -0.75 4.62 4.64 2bvvA1 PHE 48 HB2 -0.17 0.02 -0.05 -0.04 3.15 2.91 2bvvA1 PHE 48 HB3 -0.12 0.01 0.10 -0.04 3.06 3.00 2bvvA1 PHE 48 HD2 -0.15 0.02 -0.06 -0.04 7.28 7.05 2bvvA1 PHE 48 HE2 -0.11 0.03 -0.04 -0.04 7.38 7.21 2bvvA1 PHE 48 HZ -0.08 0.03 -0.04 -0.04 7.32 7.19 2bvvA1 ARG 49 H -0.11 0.23 -0.34 -0.55 8.46 7.70 2bvvA1 ARG 49 HA -0.15 0.09 0.39 -0.75 4.34 3.93 2bvvA1 ARG 49 HB2 -0.32 -0.03 0.06 -0.04 1.90 1.57 2bvvA1 ARG 49 HB3 -0.23 0.01 0.02 -0.04 1.80 1.56 2bvvA1 ARG 49 HG2 -0.44 0.04 -0.33 -0.04 1.67 0.90 2bvvA1 ARG 49 HG3 -0.52 0.01 0.02 -0.04 1.67 1.13 2bvvA1 ARG 49 HD2 -0.97 -0.04 -0.10 -0.04 3.22 2.07 2bvvA1 ARG 49 HD3 -2.33 0.05 -0.07 -0.04 3.22 0.83 2bvvA1 THR 50 H -0.14 0.22 0.18 -0.55 8.28 7.99 2bvvA1 THR 50 HA -0.02 0.10 1.04 -0.75 4.39 4.76 2bvvA1 THR 50 HB -0.05 0.02 0.17 -0.04 4.32 4.42 2bvvA1 THR 50 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.00 2bvvA1 ILE 51 H -0.02 0.51 0.27 -0.55 8.25 8.46 2bvvA1 ILE 51 HA -0.00 0.24 0.87 -0.75 4.18 4.53 2bvvA1 ILE 51 HB 0.05 -0.06 0.15 -0.04 1.89 2.00 2bvvA1 ILE 51 HG12 0.17 -0.01 -0.09 -0.04 1.49 1.52 2bvvA1 ILE 51 HG13 -0.13 0.04 -0.18 -0.04 1.21 0.89 2bvvA1 ILE 51 HG23 0.22 0.01 -0.15 -0.04 0.93 0.97 2bvvA1 ILE 51 HD13 -0.12 -0.01 -0.11 -0.04 0.88 0.59 2bvvA1 ASN 52 H -0.15 0.68 0.30 -0.55 8.53 8.81 2bvvA1 ASN 52 HA -0.38 0.30 1.17 -0.75 4.76 5.09 2bvvA1 ASN 52 HB2 -1.89 -0.03 0.15 -0.04 2.88 1.07 2bvvA1 ASN 52 HB3 -1.79 0.00 0.07 -0.04 2.79 1.03 2bvvA1 ASN 52 HD21 -0.06 -0.04 -0.08 -0.04 7.03 6.81 2bvvA1 ASN 52 HD22 -0.22 0.10 0.05 -0.04 7.74 7.64 2bvvA1 TYR 53 H -0.63 0.67 0.42 -0.55 8.29 8.20 2bvvA1 TYR 53 HA -0.26 0.31 0.78 -0.75 4.56 4.63 2bvvA1 TYR 53 HB2 0.03 -0.00 0.09 -0.04 3.06 3.14 2bvvA1 TYR 53 HB3 -0.06 0.03 -0.26 -0.04 2.98 2.64 2bvvA1 TYR 53 HD2 -0.02 -0.04 -0.30 -0.04 7.15 6.75 2bvvA1 TYR 53 HE2 -0.02 -0.00 -0.14 -0.04 6.85 6.65 2bvvA1 ASN 54 H 0.36 0.51 0.29 -0.55 8.53 9.15 2bvvA1 ASN 54 HA 0.01 0.29 0.77 -0.75 4.76 5.08 2bvvA1 ASN 54 HB2 0.44 0.01 -0.16 -0.04 2.88 3.12 2bvvA1 ASN 54 HB3 0.33 -0.06 0.12 -0.04 2.79 3.13 2bvvA1 ASN 54 HD21 0.09 0.22 -0.36 -0.04 7.03 6.94 2bvvA1 ASN 54 HD22 0.18 -0.06 -0.30 -0.04 7.74 7.51 2bvvA1 ALA 55 H 0.17 0.21 0.10 -0.55 8.40 8.33 2bvvA1 ALA 55 HA 0.17 0.22 1.07 -0.75 4.34 5.05 2bvvA1 ALA 55 HB3 0.21 0.01 0.09 -0.04 1.41 1.68 2bvvA1 GLY 56 H 0.12 0.34 0.20 -0.55 8.43 8.54 2bvvA1 GLY 56 HA2 0.10 0.05 0.44 -0.51 4.01 4.09 2bvvA1 GLY 56 HA3 0.09 0.01 0.30 -0.51 4.01 3.90 2bvvA1 VAL 57 H 0.16 0.40 -0.02 -0.55 8.24 8.23 2bvvA1 VAL 57 HA 0.14 0.23 0.80 -0.75 4.13 4.55 2bvvA1 VAL 57 HB 0.12 -0.13 -0.03 -0.04 2.12 2.04 2bvvA1 VAL 57 HG13 0.07 0.02 -0.30 -0.04 0.97 0.72 2bvvA1 VAL 57 HG23 0.06 0.01 -0.23 -0.04 0.95 0.76 2bvvA1 TRP 58 H 0.24 0.28 -0.05 -0.55 7.97 7.90 2bvvA1 TRP 58 HA 0.15 0.11 0.74 -0.75 4.62 4.86 2bvvA1 TRP 58 HB2 0.12 -0.02 -0.04 -0.04 3.23 3.25 2bvvA1 TRP 58 HB3 0.08 0.02 0.16 -0.04 3.23 3.45 2bvvA1 TRP 58 HD1 0.02 0.02 0.04 -0.04 7.22 7.26 2bvvA1 TRP 58 HE1 0.04 0.16 -0.07 -0.04 10.20 10.29 2bvvA1 TRP 58 HE3 0.23 0.03 0.10 -0.04 7.59 7.90 2bvvA1 TRP 58 HZ2 0.28 0.05 -0.46 -0.04 7.44 7.27 2bvvA1 TRP 58 HZ3 0.30 -0.03 -0.16 -0.04 7.13 7.19 2bvvA1 TRP 58 HH2 0.24 -0.03 -0.56 -0.04 7.19 6.79 2bvvA1 ALA 59 H -0.23 0.67 0.10 -0.55 8.40 8.39 2bvvA1 ALA 59 HA -0.31 0.26 0.92 -0.75 4.34 4.46 2bvvA1 ALA 59 HB3 -0.15 -0.02 0.05 -0.04 1.41 1.25 2bvvA1 PRO 60 HA -0.41 0.03 0.71 -0.51 4.44 4.26 2bvvA1 PRO 60 HB2 0.02 0.05 -0.06 -0.04 2.28 2.25 2bvvA1 PRO 60 HB3 -0.18 -0.02 -0.10 -0.04 2.02 1.68 2bvvA1 PRO 60 HG2 -0.21 0.03 0.09 -0.04 2.03 1.90 2bvvA1 PRO 60 HG3 -0.61 0.06 -0.21 -0.04 2.03 1.23 2bvvA1 PRO 60 HD2 -0.64 0.20 0.06 -0.04 3.68 3.26 2bvvA1 PRO 60 HD3 -2.13 0.03 -0.26 -0.04 3.65 1.25 2bvvA1 ASN 61 H -0.26 0.78 0.37 -0.55 8.53 8.87 2bvvA1 ASN 61 HA -0.09 0.18 0.85 -0.75 4.76 4.95 2bvvA1 ASN 61 HB2 -0.22 0.02 -0.01 -0.04 2.88 2.62 2bvvA1 ASN 61 HB3 -0.10 -0.05 0.25 -0.04 2.79 2.85 2bvvA1 ASN 61 HD21 -0.14 0.01 -0.03 -0.04 7.03 6.83 2bvvA1 ASN 61 HD22 -0.17 -0.06 -0.03 -0.04 7.74 7.43 2bvvA1 GLY 62 H 0.04 0.32 -0.23 -0.55 8.43 8.02 2bvvA1 GLY 62 HA2 0.09 0.07 0.31 -0.51 4.01 3.96 2bvvA1 GLY 62 HA3 0.10 0.16 0.81 -0.51 4.01 4.57 2bvvA1 ASN 63 H 0.15 0.32 0.14 -0.55 8.53 8.59 2bvvA1 ASN 63 HA 0.26 -0.10 0.60 -0.75 4.76 4.77 2bvvA1 ASN 63 HB2 0.16 0.01 0.12 -0.04 2.88 3.13 2bvvA1 ASN 63 HB3 0.15 0.26 0.21 -0.04 2.79 3.37 2bvvA1 ASN 63 HD21 0.11 0.01 -0.11 -0.04 7.03 7.01 2bvvA1 ASN 63 HD22 0.12 0.05 -0.04 -0.04 7.74 7.83 2bvvA1 GLY 64 H 0.32 0.16 0.38 -0.55 8.43 8.74 2bvvA1 GLY 64 HA2 -0.04 0.26 0.77 -0.51 4.01 4.49 2bvvA1 GLY 64 HA3 0.34 -0.01 0.24 -0.51 4.01 4.07 2bvvA1 TYR 65 H 0.17 0.70 0.36 -0.55 8.29 8.96 2bvvA1 TYR 65 HA 0.49 0.26 1.23 -0.75 4.56 5.78 2bvvA1 TYR 65 HB2 0.20 -0.09 0.03 -0.04 3.06 3.16 2bvvA1 TYR 65 HB3 0.27 0.06 -0.00 -0.04 2.98 3.26 2bvvA1 TYR 65 HD2 0.29 0.05 -0.13 -0.04 7.15 7.33 2bvvA1 TYR 65 HE2 0.22 0.07 -0.12 -0.04 6.85 6.98 2bvvA1 LEU 66 H 0.06 0.66 0.24 -0.55 8.37 8.79 2bvvA1 LEU 66 HA -0.30 0.27 0.97 -0.75 4.35 4.54 2bvvA1 LEU 66 HB2 -2.27 0.00 0.03 -0.04 1.64 -0.63 2bvvA1 LEU 66 HB3 -0.72 -0.10 0.25 -0.04 1.64 1.04 2bvvA1 LEU 66 HG -0.43 -0.03 -0.13 -0.04 1.64 1.00 2bvvA1 LEU 66 HD13 -0.31 0.04 -0.04 -0.04 0.93 0.58 2bvvA1 LEU 66 HD23 -0.46 -0.00 -0.03 -0.04 0.89 0.36 2bvvA1 THR 67 H -0.01 0.74 0.23 -0.55 8.28 8.70 2bvvA1 THR 67 HA 0.04 0.16 1.13 -0.75 4.39 4.97 2bvvA1 THR 67 HB 0.24 -0.03 -0.39 -0.04 4.32 4.10 2bvvA1 THR 67 HG23 0.30 0.00 -0.27 -0.04 1.22 1.22 2bvvA1 LEU 68 H 0.06 0.55 0.34 -0.55 8.37 8.77 2bvvA1 LEU 68 HA 0.03 0.14 0.85 -0.75 4.35 4.62 2bvvA1 LEU 68 HB2 -0.01 0.01 0.14 -0.04 1.64 1.73 2bvvA1 LEU 68 HB3 0.03 -0.10 0.16 -0.04 1.64 1.68 2bvvA1 LEU 68 HG -0.03 0.05 -0.27 -0.04 1.64 1.34 2bvvA1 LEU 68 HD13 0.02 0.02 -0.15 -0.04 0.93 0.78 2bvvA1 LEU 68 HD23 -0.44 -0.01 -0.12 -0.04 0.89 0.28 2bvvA1 PHE 69 H 0.07 0.72 0.38 -0.55 8.34 8.96 2bvvA1 PHE 69 HA -0.57 0.35 0.96 -0.75 4.62 4.60 2bvvA1 PHE 69 HB2 -0.23 0.02 -0.31 -0.04 3.15 2.59 2bvvA1 PHE 69 HB3 -0.14 -0.03 -0.03 -0.04 3.06 2.83 2bvvA1 PHE 69 HD2 -0.67 -0.01 -0.19 -0.04 7.28 6.36 2bvvA1 PHE 69 HE2 -0.19 -0.02 -0.18 -0.04 7.38 6.95 2bvvA1 PHE 69 HZ -0.10 -0.01 -0.16 -0.04 7.32 7.00 2bvvA1 GLY 70 H -1.75 0.51 0.31 -0.55 8.43 6.95 2bvvA1 GLY 70 HA2 -0.74 0.14 0.55 -0.51 4.01 3.46 2bvvA1 GLY 70 HA3 -0.98 0.03 0.39 -0.51 4.01 2.94 2bvvA1 TRP 71 H -0.45 0.49 0.23 -0.55 7.97 7.69 2bvvA1 TRP 71 HA -0.67 0.35 1.16 -0.75 4.62 4.70 2bvvA1 TRP 71 HB2 -0.75 -0.09 0.05 -0.04 3.23 2.40 2bvvA1 TRP 71 HB3 -0.54 0.04 0.03 -0.04 3.23 2.73 2bvvA1 TRP 71 HD1 -1.20 -0.02 -0.21 -0.04 7.22 5.75 2bvvA1 TRP 71 HE1 -0.21 0.02 -0.16 -0.04 10.20 9.82 2bvvA1 TRP 71 HE3 -0.54 0.13 -0.11 -0.04 7.59 7.02 2bvvA1 TRP 71 HZ2 -0.43 0.11 -0.11 -0.04 7.44 6.97 2bvvA1 TRP 71 HZ3 -1.04 0.02 -0.19 -0.04 7.13 5.88 2bvvA1 TRP 71 HH2 -1.85 0.12 -0.06 -0.04 7.19 5.36 2bvvA1 THR 72 H -0.13 0.56 0.43 -0.55 8.28 8.58 2bvvA1 THR 72 HA -0.30 0.15 0.87 -0.75 4.39 4.35 2bvvA1 THR 72 HB -0.55 0.12 -0.02 -0.04 4.32 3.83 2bvvA1 THR 72 HG23 -1.05 -0.01 -0.20 -0.04 1.22 -0.08 2bvvA1 ARG 73 H -0.20 0.82 0.30 -0.55 8.46 8.83 2bvvA1 ARG 73 HA -0.13 0.08 0.69 -0.75 4.34 4.23 2bvvA1 ARG 73 HB2 -0.11 0.03 0.03 -0.04 1.90 1.81 2bvvA1 ARG 73 HB3 -0.11 -0.05 0.04 -0.04 1.80 1.64 2bvvA1 ARG 73 HG2 -0.20 -0.02 -0.06 -0.04 1.67 1.34 2bvvA1 ARG 73 HG3 -0.19 -0.01 -0.27 -0.04 1.67 1.16 2bvvA1 ARG 73 HD2 -0.12 0.04 -0.10 -0.04 3.22 3.00 2bvvA1 ARG 73 HD3 -0.13 -0.01 -0.05 -0.04 3.22 3.00 2bvvA1 SER 74 H -0.09 0.07 -0.07 -0.55 8.46 7.82 2bvvA1 SER 74 HA -0.05 0.01 0.36 -0.75 4.49 4.06 2bvvA1 SER 74 HB2 -0.05 0.01 0.11 -0.04 3.95 3.97 2bvvA1 SER 74 HB3 -0.04 0.06 0.15 -0.04 3.93 4.06 2bvvA1 PRO 75 HA -0.06 -0.06 0.34 -0.51 4.44 4.15 2bvvA1 PRO 75 HB2 -0.05 0.10 -0.05 -0.04 2.28 2.23 2bvvA1 PRO 75 HB3 -0.04 0.03 0.05 -0.04 2.02 2.02 2bvvA1 PRO 75 HG2 -0.07 0.09 -0.13 -0.04 2.03 1.89 2bvvA1 PRO 75 HG3 -0.03 0.06 -0.03 -0.04 2.03 1.99 2bvvA1 PRO 75 HD2 -0.09 0.05 -0.06 -0.04 3.68 3.53 2bvvA1 PRO 75 HD3 -0.04 0.19 0.28 -0.04 3.65 4.03 2bvvA1 LEU 76 H -0.05 0.13 0.14 -0.55 8.37 8.04 2bvvA1 LEU 76 HA -0.08 0.32 0.75 -0.75 4.35 4.59 2bvvA1 LEU 76 HB2 -0.06 -0.07 0.20 -0.04 1.64 1.66 2bvvA1 LEU 76 HB3 0.02 0.02 0.24 -0.04 1.64 1.88 2bvvA1 LEU 76 HG 0.04 0.03 -0.11 -0.04 1.64 1.57 2bvvA1 LEU 76 HD13 -0.30 0.02 0.06 -0.04 0.93 0.67 2bvvA1 LEU 76 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 2bvvA1 ILE 77 H -0.10 0.54 0.39 -0.55 8.25 8.52 2bvvA1 ILE 77 HA -0.24 0.28 0.99 -0.75 4.18 4.45 2bvvA1 ILE 77 HB -0.36 -0.10 -0.00 -0.04 1.89 1.38 2bvvA1 ILE 77 HG12 -0.39 0.01 -0.14 -0.04 1.49 0.92 2bvvA1 ILE 77 HG13 -0.21 -0.11 -0.90 -0.04 1.21 -0.05 2bvvA1 ILE 77 HG23 -0.92 0.01 -0.32 -0.04 0.93 -0.35 2bvvA1 ILE 77 HD13 -0.30 -0.03 -0.15 -0.04 0.88 0.35 2bvvA1 GLU 78 H -0.52 0.57 0.31 -0.55 8.60 8.42 2bvvA1 GLU 78 HA -1.55 0.26 1.08 -0.75 4.29 3.32 2bvvA1 GLU 78 HB2 -2.24 -0.06 0.02 -0.04 2.09 -0.23 2bvvA1 GLU 78 HB3 -0.67 -0.02 0.12 -0.04 1.99 1.39 2bvvA1 GLU 78 HG2 -1.24 0.04 -0.16 -0.04 2.34 0.94 2bvvA1 GLU 78 HG3 -2.36 0.03 0.03 -0.04 2.34 -0.00 2bvvA1 TYR 79 H -1.30 0.55 0.28 -0.55 8.29 7.27 2bvvA1 TYR 79 HA -0.49 0.30 1.18 -0.75 4.56 4.79 2bvvA1 TYR 79 HB2 0.10 0.03 -0.05 -0.04 3.06 3.11 2bvvA1 TYR 79 HB3 -0.24 -0.03 -0.21 -0.04 2.98 2.46 2bvvA1 TYR 79 HD2 -0.09 0.03 -0.44 -0.04 7.15 6.60 2bvvA1 TYR 79 HE2 -0.32 0.02 -0.34 -0.04 6.85 6.17 2bvvA1 TYR 80 H 0.10 0.55 0.30 -0.55 8.29 8.69 2bvvA1 TYR 80 HA -0.02 0.40 0.98 -0.75 4.56 5.16 2bvvA1 TYR 80 HB2 -0.46 -0.02 0.04 -0.04 3.06 2.59 2bvvA1 TYR 80 HB3 -0.01 -0.04 -0.10 -0.04 2.98 2.79 2bvvA1 TYR 80 HD2 -0.71 0.04 -0.24 -0.04 7.15 6.19 2bvvA1 TYR 80 HE2 -0.29 -0.02 -0.19 -0.04 6.85 6.30 2bvvA1 VAL 81 H 0.22 0.50 0.15 -0.55 8.24 8.55 2bvvA1 VAL 81 HA 0.24 0.26 0.87 -0.75 4.13 4.74 2bvvA1 VAL 81 HB -0.00 -0.12 0.21 -0.04 2.12 2.17 2bvvA1 VAL 81 HG13 -0.32 -0.00 -0.10 -0.04 0.97 0.50 2bvvA1 VAL 81 HG23 -0.05 -0.00 -0.17 -0.04 0.95 0.68 2bvvA1 VAL 82 H 0.35 0.67 0.25 -0.55 8.24 8.96 2bvvA1 VAL 82 HA 0.23 0.09 0.84 -0.75 4.13 4.53 2bvvA1 VAL 82 HB 0.24 -0.02 0.22 -0.04 2.12 2.52 2bvvA1 VAL 82 HG13 0.29 -0.00 -0.11 -0.04 0.97 1.11 2bvvA1 VAL 82 HG23 0.23 -0.01 -0.09 -0.04 0.95 1.04 2bvvA1 ASP 83 H 0.15 0.50 0.50 -0.55 8.40 8.99 2bvvA1 ASP 83 HA 0.25 0.11 0.83 -0.75 4.63 5.07 2bvvA1 ASP 83 HB2 0.08 0.04 0.17 -0.04 2.71 2.96 2bvvA1 ASP 83 HB3 0.14 0.02 0.03 -0.04 2.70 2.84 2bvvA1 SER 84 H 0.07 0.35 0.38 -0.55 8.46 8.72 2bvvA1 SER 84 HA -0.29 0.13 0.63 -0.75 4.49 4.20 2bvvA1 SER 84 HB2 -0.21 0.13 -0.05 -0.04 3.95 3.78 2bvvA1 SER 84 HB3 -0.62 -0.09 0.06 -0.04 3.93 3.24 2bvvA1 TRP 85 H -0.29 0.32 0.25 -0.55 7.97 7.69 2bvvA1 TRP 85 HA 0.66 0.16 0.85 -0.75 4.62 5.54 2bvvA1 TRP 85 HB2 0.39 -0.00 0.18 -0.04 3.23 3.75 2bvvA1 TRP 85 HB3 0.27 0.00 -0.05 -0.04 3.23 3.41 2bvvA1 TRP 85 HD1 0.16 0.02 -0.67 -0.04 7.22 6.68 2bvvA1 TRP 85 HE1 0.06 0.01 -0.18 -0.04 10.20 10.04 2bvvA1 TRP 85 HE3 0.08 -0.07 -0.49 -0.04 7.59 7.07 2bvvA1 TRP 85 HZ2 0.03 0.01 -0.09 -0.04 7.44 7.35 2bvvA1 TRP 85 HZ3 0.03 0.04 -0.32 -0.04 7.13 6.84 2bvvA1 TRP 85 HH2 0.01 0.07 -0.60 -0.04 7.19 6.64 2bvvA1 GLY 86 H 0.67 0.13 0.28 -0.55 8.43 8.96 2bvvA1 GLY 86 HA2 0.19 0.21 0.85 -0.51 4.01 4.74 2bvvA1 GLY 86 HA3 0.27 0.18 0.60 -0.51 4.01 4.55 2bvvA1 THR 87 H 0.26 0.27 0.02 -0.55 8.28 8.29 2bvvA1 THR 87 HA 0.23 0.20 0.56 -0.75 4.39 4.63 2bvvA1 THR 87 HB 0.16 0.03 0.06 -0.04 4.32 4.53 2bvvA1 THR 87 HG23 0.10 0.01 -0.01 -0.04 1.22 1.28 2bvvA1 TYR 88 H 0.45 0.01 -0.18 -0.55 8.29 8.02 2bvvA1 TYR 88 HA 0.09 0.23 0.93 -0.75 4.56 5.05 2bvvA1 TYR 88 HB2 0.10 0.04 -0.16 -0.04 3.06 2.99 2bvvA1 TYR 88 HB3 0.17 -0.12 0.02 -0.04 2.98 3.00 2bvvA1 TYR 88 HD2 0.10 -0.03 -0.12 -0.04 7.15 7.06 2bvvA1 TYR 88 HE2 -0.08 -0.02 -0.12 -0.04 6.85 6.59 2bvvA1 ARG 89 H -0.45 0.19 0.01 -0.55 8.46 7.66 2bvvA1 ARG 89 HA -1.44 0.14 0.67 -0.75 4.34 2.96 2bvvA1 ARG 89 HB2 -0.92 -0.00 -0.03 -0.04 1.90 0.90 2bvvA1 ARG 89 HB3 -0.62 -0.04 0.06 -0.04 1.80 1.15 2bvvA1 ARG 89 HG2 -0.88 0.11 -0.33 -0.04 1.67 0.54 2bvvA1 ARG 89 HG3 -2.21 -0.00 -0.10 -0.04 1.67 -0.68 2bvvA1 ARG 89 HD2 -0.38 -0.02 -0.07 -0.04 3.22 2.71 2bvvA1 ARG 89 HD3 -0.34 -0.08 -0.07 -0.04 3.22 2.69 2bvvA1 PRO 90 HA -0.84 0.02 0.41 -0.51 4.44 3.53 2bvvA1 PRO 90 HB2 -1.48 0.02 -0.15 -0.04 2.28 0.63 2bvvA1 PRO 90 HB3 -0.71 -0.00 -0.04 -0.04 2.02 1.24 2bvvA1 PRO 90 HG2 -0.59 0.01 -0.01 -0.04 2.03 1.40 2bvvA1 PRO 90 HG3 -1.08 -0.00 -0.02 -0.04 2.03 0.88 2bvvA1 PRO 90 HD2 -0.88 0.08 0.13 -0.04 3.68 2.97 2bvvA1 PRO 90 HD3 -0.43 0.24 0.17 -0.04 3.65 3.58 2bvvA1 THR 91 H -0.65 0.20 0.16 -0.55 8.28 7.45 2bvvA1 THR 91 HA -1.49 0.15 0.55 -0.75 4.39 2.84 2bvvA1 THR 91 HB -0.94 -0.04 0.08 -0.04 4.32 3.37 2bvvA1 THR 91 HG23 -0.49 0.07 -0.32 -0.04 1.22 0.44 2bvvA1 GLY 92 H -1.35 0.22 -0.03 -0.55 8.43 6.72 2bvvA1 GLY 92 HA2 -0.27 0.09 0.41 -0.51 4.01 3.72 2bvvA1 GLY 92 HA3 -0.29 0.07 0.29 -0.51 4.01 3.57 2bvvA1 THR 93 H 0.01 0.59 0.29 -0.55 8.28 8.63 2bvvA1 THR 93 HA 0.07 0.07 0.74 -0.75 4.39 4.51 2bvvA1 THR 93 HB 0.04 -0.03 0.26 -0.04 4.32 4.54 2bvvA1 THR 93 HG23 0.03 0.03 -0.05 -0.04 1.22 1.20 2bvvA1 TYR 94 H 0.25 0.13 0.24 -0.55 8.29 8.37 2bvvA1 TYR 94 HA -0.02 0.15 0.55 -0.75 4.56 4.48 2bvvA1 TYR 94 HB2 0.14 0.00 0.14 -0.04 3.06 3.30 2bvvA1 TYR 94 HB3 0.02 -0.02 0.16 -0.04 2.98 3.10 2bvvA1 TYR 94 HD2 -0.15 0.00 -0.09 -0.04 7.15 6.87 2bvvA1 TYR 94 HE2 -0.09 0.00 -0.08 -0.04 6.85 6.65 2bvvA1 LYS 95 H -0.76 0.49 0.45 -0.55 8.42 8.04 2bvvA1 LYS 95 HA -0.33 0.17 0.94 -0.75 4.32 4.36 2bvvA1 LYS 95 HB2 -0.53 -0.02 0.01 -0.04 1.87 1.28 2bvvA1 LYS 95 HB3 -0.74 -0.00 -0.03 -0.04 1.79 0.98 2bvvA1 LYS 95 HG2 -0.18 0.09 -0.24 -0.04 1.46 1.09 2bvvA1 LYS 95 HG3 -0.23 -0.04 -0.15 -0.04 1.46 1.00 2bvvA1 LYS 95 HD2 -0.13 0.03 0.04 -0.04 1.69 1.59 2bvvA1 LYS 95 HD3 -0.11 0.05 -0.05 -0.04 1.68 1.54 2bvvA1 LYS 95 HE2 -0.10 -0.00 -0.07 -0.04 2.99 2.77 2bvvA1 LYS 95 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.92 2bvvA1 GLY 96 H -1.09 0.22 0.38 -0.55 8.43 7.38 2bvvA1 GLY 96 HA2 -0.47 0.04 0.33 -0.51 4.01 3.41 2bvvA1 GLY 96 HA3 -0.34 0.15 0.57 -0.51 4.01 3.88 2bvvA1 THR 97 H 0.01 0.24 0.23 -0.55 8.28 8.21 2bvvA1 THR 97 HA 0.00 0.27 1.13 -0.75 4.39 5.05 2bvvA1 THR 97 HB 0.09 0.02 0.07 -0.04 4.32 4.46 2bvvA1 THR 97 HG23 0.16 -0.02 -0.18 -0.04 1.22 1.14 2bvvA1 VAL 98 H 0.12 0.58 0.31 -0.55 8.24 8.70 2bvvA1 VAL 98 HA 0.01 0.13 0.73 -0.75 4.13 4.24 2bvvA1 VAL 98 HB -0.03 0.08 -0.12 -0.04 2.12 2.01 2bvvA1 VAL 98 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.75 2bvvA1 VAL 98 HG23 -0.23 0.02 -0.19 -0.04 0.95 0.50 2bvvA1 LYS 99 H -0.00 0.19 0.15 -0.55 8.42 8.20 2bvvA1 LYS 99 HA 0.12 0.29 1.09 -0.75 4.32 5.06 2bvvA1 LYS 99 HB2 0.01 -0.02 0.17 -0.04 1.87 1.99 2bvvA1 LYS 99 HB3 0.03 -0.01 -0.02 -0.04 1.79 1.75 2bvvA1 LYS 99 HG2 0.03 0.01 -0.03 -0.04 1.46 1.43 2bvvA1 LYS 99 HG3 0.05 0.05 -0.06 -0.04 1.46 1.46 2bvvA1 LYS 99 HD2 0.07 -0.00 -0.30 -0.04 1.69 1.42 2bvvA1 LYS 99 HD3 0.04 -0.07 -0.13 -0.04 1.68 1.47 2bvvA1 LYS 99 HE2 0.03 0.02 -0.05 -0.04 2.99 2.94 2bvvA1 LYS 99 HE3 0.04 0.01 -0.09 -0.04 2.99 2.92 2bvvA1 SER 100 H 0.20 0.76 0.28 -0.55 8.46 9.15 2bvvA1 SER 100 HA -0.00 0.05 0.62 -0.75 4.49 4.40 2bvvA1 SER 100 HB2 -0.29 0.08 -0.36 -0.04 3.95 3.33 2bvvA1 SER 100 HB3 -0.12 0.03 -0.10 -0.04 3.93 3.70 2bvvA1 ASP 101 H 0.04 0.15 0.16 -0.55 8.40 8.19 2bvvA1 ASP 101 HA 0.05 0.03 0.38 -0.75 4.63 4.34 2bvvA1 ASP 101 HB2 0.18 0.14 0.06 -0.04 2.71 3.05 2bvvA1 ASP 101 HB3 0.09 0.07 0.27 -0.04 2.70 3.08 2bvvA1 GLY 102 H 0.06 0.02 -0.18 -0.55 8.43 7.79 2bvvA1 GLY 102 HA2 0.04 -0.02 0.29 -0.51 4.01 3.81 2bvvA1 GLY 102 HA3 0.05 0.12 0.45 -0.51 4.01 4.12 2bvvA1 GLY 103 H 0.15 0.48 -0.37 -0.55 8.43 8.14 2bvvA1 GLY 103 HA2 0.01 0.20 1.00 -0.51 4.01 4.71 2bvvA1 GLY 103 HA3 -0.03 0.08 0.31 -0.51 4.01 3.86 2bvvA1 THR 104 H -0.05 0.19 0.22 -0.55 8.28 8.10 2bvvA1 THR 104 HA 0.14 0.22 1.07 -0.75 4.39 5.06 2bvvA1 THR 104 HB 0.03 -0.03 0.15 -0.04 4.32 4.43 2bvvA1 THR 104 HG23 0.07 0.00 -0.16 -0.04 1.22 1.09 2bvvA1 TYR 105 H 0.33 0.71 0.33 -0.55 8.29 9.11 2bvvA1 TYR 105 HA 0.13 0.23 0.95 -0.75 4.56 5.11 2bvvA1 TYR 105 HB2 0.18 -0.01 0.00 -0.04 3.06 3.19 2bvvA1 TYR 105 HB3 0.22 -0.01 -0.24 -0.04 2.98 2.91 2bvvA1 TYR 105 HD2 0.18 0.05 -0.36 -0.04 7.15 6.98 2bvvA1 TYR 105 HE2 0.17 0.14 -0.16 -0.04 6.85 6.96 2bvvA1 ASP 106 H 0.14 0.72 0.26 -0.55 8.40 8.97 2bvvA1 ASP 106 HA -0.01 0.16 0.95 -0.75 4.63 4.97 2bvvA1 ASP 106 HB2 -0.09 0.06 0.12 -0.04 2.71 2.76 2bvvA1 ASP 106 HB3 -0.51 0.01 0.01 -0.04 2.70 2.16 2bvvA1 ILE 107 H -0.38 0.76 0.42 -0.55 8.25 8.50 2bvvA1 ILE 107 HA -0.01 0.35 1.07 -0.75 4.18 4.84 2bvvA1 ILE 107 HB -0.38 -0.16 0.06 -0.04 1.89 1.36 2bvvA1 ILE 107 HG12 0.35 0.03 -0.16 -0.04 1.49 1.68 2bvvA1 ILE 107 HG13 0.04 -0.06 -0.36 -0.04 1.21 0.79 2bvvA1 ILE 107 HG23 -0.12 0.03 -0.13 -0.04 0.93 0.68 2bvvA1 ILE 107 HD13 0.14 -0.01 -0.36 -0.04 0.88 0.61 2bvvA1 TYR 108 H 0.07 0.59 0.29 -0.55 8.29 8.68 2bvvA1 TYR 108 HA -0.10 0.43 0.93 -0.75 4.56 5.06 2bvvA1 TYR 108 HB2 -0.16 -0.03 -0.26 -0.04 3.06 2.57 2bvvA1 TYR 108 HB3 -0.15 -0.08 -0.22 -0.04 2.98 2.48 2bvvA1 TYR 108 HD2 -0.09 0.04 -0.55 -0.04 7.15 6.51 2bvvA1 TYR 108 HE2 -0.03 0.08 -0.07 -0.04 6.85 6.79 2bvvA1 THR 109 H 0.11 0.39 0.28 -0.55 8.28 8.51 2bvvA1 THR 109 HA 0.23 0.34 1.08 -0.75 4.39 5.29 2bvvA1 THR 109 HB 0.09 0.03 0.13 -0.04 4.32 4.53 2bvvA1 THR 109 HG23 -0.10 0.01 -0.12 -0.04 1.22 0.97 2bvvA1 THR 110 H 0.22 0.57 0.35 -0.55 8.28 8.88 2bvvA1 THR 110 HA 0.05 0.13 0.69 -0.75 4.39 4.51 2bvvA1 THR 110 HB 0.06 0.01 0.12 -0.04 4.32 4.46 2bvvA1 THR 110 HG23 -0.13 -0.01 -0.19 -0.04 1.22 0.85 2bvvA1 THR 111 H -0.01 0.25 0.20 -0.55 8.28 8.16 2bvvA1 THR 111 HA -0.22 0.24 1.07 -0.75 4.39 4.72 2bvvA1 THR 111 HB -0.19 -0.03 0.02 -0.04 4.32 4.08 2bvvA1 THR 111 HG23 -0.67 0.01 -0.18 -0.04 1.22 0.34 2bvvA1 ARG 112 H -0.64 0.77 0.34 -0.55 8.46 8.38 2bvvA1 ARG 112 HA -0.28 0.16 0.94 -0.75 4.34 4.41 2bvvA1 ARG 112 HB2 -1.64 -0.01 0.10 -0.04 1.90 0.32 2bvvA1 ARG 112 HB3 -0.50 0.03 -0.03 -0.04 1.80 1.25 2bvvA1 ARG 112 HG2 -0.22 -0.05 -0.35 -0.04 1.67 1.01 2bvvA1 ARG 112 HG3 -0.27 0.01 -0.14 -0.04 1.67 1.24 2bvvA1 ARG 112 HD2 -0.09 0.02 0.01 -0.04 3.22 3.12 2bvvA1 ARG 112 HD3 0.02 -0.00 -0.10 -0.04 3.22 3.09 2bvvA1 TYR 113 H 0.01 0.24 0.11 -0.55 8.29 8.10 2bvvA1 TYR 113 HA -0.09 0.08 0.99 -0.75 4.56 4.78 2bvvA1 TYR 113 HB2 -0.04 0.03 0.07 -0.04 3.06 3.08 2bvvA1 TYR 113 HB3 -0.03 0.01 -0.03 -0.04 2.98 2.89 2bvvA1 TYR 113 HD2 -0.05 0.01 -0.04 -0.04 7.15 7.02 2bvvA1 TYR 113 HE2 -0.04 0.03 -0.07 -0.04 6.85 6.73 2bvvA1 ASN 114 H 0.05 0.08 -0.14 -0.55 8.53 7.98 2bvvA1 ASN 114 HA 0.07 -0.04 0.15 -0.75 4.76 4.18 2bvvA1 ASN 114 HB2 0.07 -0.06 -0.13 -0.04 2.88 2.72 2bvvA1 ASN 114 HB3 0.07 0.15 0.06 -0.04 2.79 3.02 2bvvA1 ASN 114 HD21 0.05 -0.02 -0.00 -0.04 7.03 7.02 2bvvA1 ASN 114 HD22 0.05 0.02 0.03 -0.04 7.74 7.80 2bvvA1 ALA 115 H 0.07 0.56 -0.04 -0.55 8.40 8.43 2bvvA1 ALA 115 HA 0.12 0.22 0.88 -0.75 4.34 4.80 2bvvA1 ALA 115 HB3 0.07 0.01 -0.11 -0.04 1.41 1.33 2bvvA1 PRO 116 HA 0.08 0.39 0.50 -0.51 4.44 4.90 2bvvA1 PRO 116 HB2 -0.00 -0.01 -0.06 -0.04 2.28 2.17 2bvvA1 PRO 116 HB3 0.15 0.03 0.03 -0.04 2.02 2.20 2bvvA1 PRO 116 HG2 0.36 -0.01 0.04 -0.04 2.03 2.38 2bvvA1 PRO 116 HG3 0.23 0.04 0.04 -0.04 2.03 2.30 2bvvA1 PRO 116 HD2 0.20 0.07 0.14 -0.04 3.68 4.05 2bvvA1 PRO 116 HD3 0.17 0.16 0.21 -0.04 3.65 4.15 2bvvA1 SER 117 H -0.09 0.40 0.08 -0.55 8.46 8.31 2bvvA1 SER 117 HA -0.31 0.23 0.83 -0.75 4.49 4.48 2bvvA1 SER 117 HB2 -0.75 -0.12 0.06 -0.04 3.95 3.10 2bvvA1 SER 117 HB3 -0.12 0.09 -0.15 -0.04 3.93 3.70 2bvvA1 ILE 118 H -1.95 0.16 0.06 -0.55 8.25 5.97 2bvvA1 ILE 118 HA -0.70 0.10 0.32 -0.75 4.18 3.15 2bvvA1 ILE 118 HB -2.62 0.02 0.05 -0.04 1.89 -0.71 2bvvA1 ILE 118 HG12 -0.45 0.04 -0.17 -0.04 1.49 0.86 2bvvA1 ILE 118 HG13 -0.41 0.01 0.04 -0.04 1.21 0.82 2bvvA1 ILE 118 HG23 -1.03 0.01 -0.05 -0.04 0.93 -0.18 2bvvA1 ILE 118 HD13 -0.64 -0.00 -0.03 -0.04 0.88 0.17 2bvvA1 ASP 119 H -0.51 0.03 -0.29 -0.55 8.40 7.08 2bvvA1 ASP 119 HA -0.22 0.10 0.42 -0.75 4.63 4.18 2bvvA1 ASP 119 HB2 -0.22 0.02 -0.04 -0.04 2.71 2.43 2bvvA1 ASP 119 HB3 -0.14 0.02 0.07 -0.04 2.70 2.61 2bvvA1 GLY 120 H -0.24 0.38 -0.63 -0.55 8.43 7.40 2bvvA1 GLY 120 HA2 -0.05 0.04 0.30 -0.51 4.01 3.78 2bvvA1 GLY 120 HA3 -0.05 0.09 0.60 -0.51 4.01 4.14 2bvvA1 ASP 121 H 0.02 0.06 0.11 -0.55 8.40 8.04 2bvvA1 ASP 121 HA 0.03 0.01 0.31 -0.75 4.63 4.22 2bvvA1 ASP 121 HB2 -0.02 0.20 -0.29 -0.04 2.71 2.56 2bvvA1 ASP 121 HB3 0.01 -0.09 0.17 -0.04 2.70 2.75 2bvvA1 ARG 122 H 0.03 0.15 0.13 -0.55 8.46 8.22 2bvvA1 ARG 122 HA 0.08 0.33 0.76 -0.75 4.34 4.75 2bvvA1 ARG 122 HB2 0.05 -0.05 -0.06 -0.04 1.90 1.81 2bvvA1 ARG 122 HB3 0.08 -0.06 -0.35 -0.04 1.80 1.42 2bvvA1 ARG 122 HG2 0.10 0.03 -0.45 -0.04 1.67 1.31 2bvvA1 ARG 122 HG3 0.08 -0.10 -0.51 -0.04 1.67 1.09 2bvvA1 ARG 122 HD2 0.06 -0.06 -0.09 -0.04 3.22 3.08 2bvvA1 ARG 122 HD3 0.07 0.11 -0.09 -0.04 3.22 3.27 2bvvA1 THR 123 H 0.14 0.66 0.21 -0.55 8.28 8.74 2bvvA1 THR 123 HA 0.06 0.08 0.50 -0.75 4.39 4.28 2bvvA1 THR 123 HB 0.04 0.11 -0.31 -0.04 4.32 4.12 2bvvA1 THR 123 HG23 0.18 0.01 -0.29 -0.04 1.22 1.07 2bvvA1 THR 124 H 0.06 0.21 0.20 -0.55 8.28 8.20 2bvvA1 THR 124 HA -0.18 0.35 1.13 -0.75 4.39 4.94 2bvvA1 THR 124 HB 0.00 -0.02 0.21 -0.04 4.32 4.48 2bvvA1 THR 124 HG23 -0.25 0.04 -0.08 -0.04 1.22 0.88 2bvvA1 PHE 125 H -0.63 0.48 0.34 -0.55 8.34 7.99 2bvvA1 PHE 125 HA -0.09 0.15 0.83 -0.75 4.62 4.76 2bvvA1 PHE 125 HB2 -0.03 0.17 0.07 -0.04 3.15 3.32 2bvvA1 PHE 125 HB3 0.02 -0.01 -0.19 -0.04 3.06 2.83 2bvvA1 PHE 125 HD2 -0.08 0.07 -0.41 -0.04 7.28 6.83 2bvvA1 PHE 125 HE2 -0.06 0.07 -0.29 -0.04 7.38 7.06 2bvvA1 PHE 125 HZ 0.11 0.05 -0.14 -0.04 7.32 7.30 2bvvA1 THR 126 H 0.03 0.26 0.27 -0.55 8.28 8.29 2bvvA1 THR 126 HA -0.10 0.18 0.95 -0.75 4.39 4.66 2bvvA1 THR 126 HB -0.15 -0.00 0.09 -0.04 4.32 4.22 2bvvA1 THR 126 HG23 0.04 0.04 -0.01 -0.04 1.22 1.25 2bvvA1 GLN 127 H -0.01 0.68 0.39 -0.55 8.47 8.98 2bvvA1 GLN 127 HA -0.31 0.34 1.08 -0.75 4.36 4.72 2bvvA1 GLN 127 HB2 0.23 -0.12 -0.02 -0.04 2.15 2.19 2bvvA1 GLN 127 HB3 -0.37 0.07 -0.10 -0.04 2.02 1.58 2bvvA1 GLN 127 HG2 0.00 0.03 -0.15 -0.04 2.40 2.24 2bvvA1 GLN 127 HG3 -0.02 -0.05 -0.39 -0.04 2.39 1.89 2bvvA1 GLN 127 HE21 0.28 -0.01 -0.16 -0.04 6.97 7.03 2bvvA1 GLN 127 HE22 0.19 0.01 -0.16 -0.04 7.69 7.69 2bvvA1 TYR 128 H -0.39 0.51 0.31 -0.55 8.29 8.17 2bvvA1 TYR 128 HA -0.32 0.23 1.01 -0.75 4.56 4.73 2bvvA1 TYR 128 HB2 -0.74 -0.09 0.06 -0.04 3.06 2.24 2bvvA1 TYR 128 HB3 -1.66 0.04 -0.06 -0.04 2.98 1.25 2bvvA1 TYR 128 HD2 -0.29 0.03 -0.30 -0.04 7.15 6.56 2bvvA1 TYR 128 HE2 -0.10 -0.00 -0.50 -0.04 6.85 6.22 2bvvA1 TRP 129 H 0.04 0.69 0.33 -0.55 7.97 8.49 2bvvA1 TRP 129 HA 0.12 0.22 1.18 -0.75 4.62 5.39 2bvvA1 TRP 129 HB2 0.12 -0.09 -0.11 -0.04 3.23 3.11 2bvvA1 TRP 129 HB3 0.07 0.01 -0.22 -0.04 3.23 3.05 2bvvA1 TRP 129 HD1 -0.03 0.13 -0.52 -0.04 7.22 6.76 2bvvA1 TRP 129 HE1 -0.08 -0.05 -0.29 -0.04 10.20 9.73 2bvvA1 TRP 129 HE3 -0.28 0.01 -0.20 -0.04 7.59 7.08 2bvvA1 TRP 129 HZ2 -0.20 -0.01 -0.19 -0.04 7.44 6.99 2bvvA1 TRP 129 HZ3 -1.02 -0.02 -0.15 -0.04 7.13 5.90 2bvvA1 TRP 129 HH2 -0.47 -0.02 -0.16 -0.04 7.19 6.50 2bvvA1 SER 130 H 0.53 0.51 0.19 -0.55 8.46 9.14 2bvvA1 SER 130 HA 0.43 0.29 0.77 -0.75 4.49 5.22 2bvvA1 SER 130 HB2 0.45 0.05 0.23 -0.04 3.95 4.64 2bvvA1 SER 130 HB3 0.21 -0.05 0.01 -0.04 3.93 4.06 2bvvA1 VAL 131 H 0.30 0.69 0.17 -0.55 8.24 8.85 2bvvA1 VAL 131 HA 0.34 0.13 1.09 -0.75 4.13 4.94 2bvvA1 VAL 131 HB 0.18 -0.03 0.07 -0.04 2.12 2.30 2bvvA1 VAL 131 HG13 -0.25 0.09 -0.10 -0.04 0.97 0.67 2bvvA1 VAL 131 HG23 0.14 0.02 -0.27 -0.04 0.95 0.80 2bvvA1 ARG 132 H 0.32 0.62 0.22 -0.55 8.46 9.08 2bvvA1 ARG 132 HA -0.37 0.01 0.46 -0.75 4.34 3.68 2bvvA1 ARG 132 HB2 0.04 0.11 0.29 -0.04 1.90 2.30 2bvvA1 ARG 132 HB3 0.22 0.09 -0.03 -0.04 1.80 2.05 2bvvA1 ARG 132 HG2 -0.17 -0.09 0.17 -0.04 1.67 1.53 2bvvA1 ARG 132 HG3 -0.93 -0.10 0.02 -0.04 1.67 0.61 2bvvA1 ARG 132 HD2 -0.04 -0.08 0.15 -0.04 3.22 3.21 2bvvA1 ARG 132 HD3 -0.02 0.17 0.17 -0.04 3.22 3.50 2bvvA1 GLN 133 H -0.03 0.53 0.44 -0.55 8.47 8.86 2bvvA1 GLN 133 HA 0.09 0.07 0.50 -0.75 4.36 4.27 2bvvA1 GLN 133 HB2 0.04 -0.03 0.19 -0.04 2.15 2.31 2bvvA1 GLN 133 HB3 0.06 -0.03 0.06 -0.04 2.02 2.07 2bvvA1 GLN 133 HG2 0.06 -0.00 0.00 -0.04 2.40 2.42 2bvvA1 GLN 133 HG3 0.05 0.11 -0.09 -0.04 2.39 2.42 2bvvA1 GLN 133 HE21 0.05 -0.02 -0.08 -0.04 6.97 6.88 2bvvA1 GLN 133 HE22 0.08 0.00 -0.13 -0.04 7.69 7.60 2bvvA1 SER 134 H 0.10 0.13 -0.02 -0.55 8.46 8.12 2bvvA1 SER 134 HA 0.27 0.15 0.71 -0.75 4.49 4.87 2bvvA1 SER 134 HB2 0.04 0.03 0.08 -0.04 3.95 4.06 2bvvA1 SER 134 HB3 0.08 0.01 -0.05 -0.04 3.93 3.93 2bvvA1 LYS 135 H -0.19 0.08 0.10 -0.55 8.42 7.85 2bvvA1 LYS 135 HA -0.52 0.13 0.47 -0.75 4.32 3.64 2bvvA1 LYS 135 HB2 -0.28 -0.05 0.13 -0.04 1.87 1.63 2bvvA1 LYS 135 HB3 -0.31 0.09 0.02 -0.04 1.79 1.54 2bvvA1 LYS 135 HG2 -1.69 -0.15 0.14 -0.04 1.46 -0.27 2bvvA1 LYS 135 HG3 -1.43 -0.02 0.07 -0.04 1.46 0.04 2bvvA1 LYS 135 HD2 -0.30 -0.04 0.07 -0.04 1.69 1.37 2bvvA1 LYS 135 HD3 -0.32 0.03 0.12 -0.04 1.68 1.48 2bvvA1 LYS 135 HE2 -1.64 -0.13 -0.04 -0.04 2.99 1.14 2bvvA1 LYS 135 HE3 -0.44 -0.05 -0.01 -0.04 2.99 2.45 2bvvA1 ARG 136 H -0.09 0.65 0.43 -0.55 8.46 8.89 2bvvA1 ARG 136 HA -0.01 0.10 0.70 -0.75 4.34 4.37 2bvvA1 ARG 136 HB2 0.04 -0.00 0.24 -0.04 1.90 2.13 2bvvA1 ARG 136 HB3 0.05 -0.10 0.12 -0.04 1.80 1.82 2bvvA1 ARG 136 HG2 0.03 0.19 -0.02 -0.04 1.67 1.83 2bvvA1 ARG 136 HG3 0.03 -0.01 0.11 -0.04 1.67 1.76 2bvvA1 ARG 136 HD2 0.16 -0.04 0.06 -0.04 3.22 3.35 2bvvA1 ARG 136 HD3 0.14 -0.07 -0.00 -0.04 3.22 3.25 2bvvA1 PRO 137 HA 0.02 0.02 0.48 -0.51 4.44 4.45 2bvvA1 PRO 137 HB2 0.02 -0.01 0.02 -0.04 2.28 2.26 2bvvA1 PRO 137 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 2bvvA1 PRO 137 HG2 0.01 -0.00 0.10 -0.04 2.03 2.10 2bvvA1 PRO 137 HG3 0.01 0.05 0.11 -0.04 2.03 2.16 2bvvA1 PRO 137 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 2bvvA1 PRO 137 HD3 -0.00 0.23 0.32 -0.04 3.65 4.15 2bvvA1 THR 138 H 0.07 0.11 0.22 -0.55 8.28 8.13 2bvvA1 THR 138 HA 0.06 0.17 0.96 -0.75 4.39 4.82 2bvvA1 THR 138 HB 0.16 0.09 0.18 -0.04 4.32 4.71 2bvvA1 THR 138 HG23 0.05 0.02 -0.04 -0.04 1.22 1.22 2bvvA1 GLY 139 H 0.09 0.12 0.16 -0.55 8.43 8.26 2bvvA1 GLY 139 HA2 0.08 0.02 0.24 -0.51 4.01 3.84 2bvvA1 GLY 139 HA3 0.07 0.16 0.69 -0.51 4.01 4.41 2bvvA1 SER 140 H 0.02 0.09 -0.29 -0.55 8.46 7.74 2bvvA1 SER 140 HA 0.04 0.19 0.87 -0.75 4.49 4.84 2bvvA1 SER 140 HB2 -0.00 0.05 -0.15 -0.04 3.95 3.81 2bvvA1 SER 140 HB3 0.01 0.02 0.00 -0.04 3.93 3.92 2bvvA1 ASN 141 H 0.06 0.12 0.12 -0.55 8.53 8.28 2bvvA1 ASN 141 HA 0.12 0.14 0.68 -0.75 4.76 4.95 2bvvA1 ASN 141 HB2 0.12 -0.03 0.19 -0.04 2.88 3.12 2bvvA1 ASN 141 HB3 0.25 0.03 0.01 -0.04 2.79 3.04 2bvvA1 ASN 141 HD21 0.10 0.00 -0.00 -0.04 7.03 7.08 2bvvA1 ASN 141 HD22 0.14 -0.00 0.02 -0.04 7.74 7.86 2bvvA1 ALA 142 H -0.40 0.82 0.52 -0.55 8.40 8.79 2bvvA1 ALA 142 HA -0.15 0.16 0.95 -0.75 4.34 4.54 2bvvA1 ALA 142 HB3 -0.68 0.01 0.04 -0.04 1.41 0.74 2bvvA1 THR 143 H -0.05 0.25 0.23 -0.55 8.28 8.16 2bvvA1 THR 143 HA -0.09 0.36 1.16 -0.75 4.39 5.06 2bvvA1 THR 143 HB 0.00 -0.05 0.07 -0.04 4.32 4.30 2bvvA1 THR 143 HG23 -0.01 -0.02 -0.20 -0.04 1.22 0.94 2bvvA1 ILE 144 H 0.04 0.84 0.26 -0.55 8.25 8.84 2bvvA1 ILE 144 HA 0.13 0.19 0.89 -0.75 4.18 4.63 2bvvA1 ILE 144 HB 0.08 -0.02 0.18 -0.04 1.89 2.09 2bvvA1 ILE 144 HG12 0.20 0.08 -0.05 -0.04 1.49 1.67 2bvvA1 ILE 144 HG13 0.29 0.00 -0.36 -0.04 1.21 1.10 2bvvA1 ILE 144 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.74 2bvvA1 ILE 144 HD13 0.07 -0.01 -0.04 -0.04 0.88 0.86 2bvvA1 THR 145 H 0.08 0.21 -0.04 -0.55 8.28 7.97 2bvvA1 THR 145 HA 0.03 0.15 0.81 -0.75 4.39 4.62 2bvvA1 THR 145 HB -0.01 -0.04 0.22 -0.04 4.32 4.46 2bvvA1 THR 145 HG23 -0.03 -0.01 0.02 -0.04 1.22 1.16 2bvvA1 PHE 146 H 0.14 0.49 0.19 -0.55 8.34 8.61 2bvvA1 PHE 146 HA -0.06 -0.02 0.23 -0.75 4.62 4.02 2bvvA1 PHE 146 HB2 -0.09 0.02 0.08 -0.04 3.15 3.12 2bvvA1 PHE 146 HB3 -0.14 0.18 0.02 -0.04 3.06 3.07 2bvvA1 PHE 146 HD2 -0.23 0.05 -0.01 -0.04 7.28 7.05 2bvvA1 PHE 146 HE2 -0.11 0.01 -0.20 -0.04 7.38 7.04 2bvvA1 PHE 146 HZ -0.85 0.02 -0.19 -0.04 7.32 6.26 2bvvA1 THR 147 H -0.05 0.14 -0.27 -0.55 8.28 7.56 2bvvA1 THR 147 HA -0.32 0.20 0.42 -0.75 4.39 3.93 2bvvA1 THR 147 HB -0.05 -0.01 0.04 -0.04 4.32 4.26 2bvvA1 THR 147 HG23 0.04 0.08 0.10 -0.04 1.22 1.41 2bvvA1 ASN 148 H -0.17 0.31 -0.26 -0.55 8.53 7.87 2bvvA1 ASN 148 HA -0.22 0.05 0.41 -0.75 4.76 4.25 2bvvA1 ASN 148 HB2 -0.30 0.13 0.10 -0.04 2.88 2.77 2bvvA1 ASN 148 HB3 -0.32 0.04 -0.02 -0.04 2.79 2.45 2bvvA1 ASN 148 HD21 -0.06 -0.02 0.09 -0.04 7.03 6.99 2bvvA1 ASN 148 HD22 -0.10 -0.08 0.14 -0.04 7.74 7.66 2bvvA1 HIS 149 H -0.38 0.27 -0.23 -0.55 8.41 7.53 2bvvA1 HIS 149 HA -0.64 0.06 0.45 -0.75 4.63 3.74 2bvvA1 HIS 149 HB2 -0.87 0.12 0.09 -0.04 3.26 2.56 2bvvA1 HIS 149 HB3 -1.42 0.01 -0.08 -0.04 3.20 1.67 2bvvA1 HIS 149 HD2 -0.18 0.05 -0.21 -0.04 6.97 6.59 2bvvA1 HIS 149 HE1 -1.48 0.02 -0.15 -0.04 7.75 6.09 2bvvA1 VAL 150 H -0.89 0.57 -0.02 -0.55 8.24 7.35 2bvvA1 VAL 150 HA -0.62 0.03 0.33 -0.75 4.13 3.12 2bvvA1 VAL 150 HB -0.50 0.09 0.14 -0.04 2.12 1.82 2bvvA1 VAL 150 HG13 -0.17 -0.01 -0.11 -0.04 0.97 0.64 2bvvA1 VAL 150 HG23 -1.17 0.02 -0.01 -0.04 0.95 -0.24 2bvvA1 ASN 151 H -0.33 0.59 -0.21 -0.55 8.53 8.03 2bvvA1 ASN 151 HA -0.12 0.02 0.43 -0.75 4.76 4.34 2bvvA1 ASN 151 HB2 -0.18 0.09 0.15 -0.04 2.88 2.89 2bvvA1 ASN 151 HB3 -0.11 -0.04 -0.00 -0.04 2.79 2.60 2bvvA1 ASN 151 HD21 -0.06 -0.06 -0.04 -0.04 7.03 6.84 2bvvA1 ASN 151 HD22 -0.10 -0.04 -0.06 -0.04 7.74 7.50 2bvvA1 ALA 152 H -0.27 0.49 -0.16 -0.55 8.40 7.91 2bvvA1 ALA 152 HA -0.07 0.01 0.43 -0.75 4.34 3.95 2bvvA1 ALA 152 HB3 -0.11 0.02 0.08 -0.04 1.41 1.36 2bvvA1 TRP 153 H -0.13 0.67 -0.19 -0.55 7.97 7.77 2bvvA1 TRP 153 HA -0.05 -0.01 0.33 -0.75 4.62 4.14 2bvvA1 TRP 153 HB2 -0.13 0.11 0.11 -0.04 3.23 3.28 2bvvA1 TRP 153 HB3 -0.27 0.03 -0.00 -0.04 3.23 2.95 2bvvA1 TRP 153 HD1 -0.04 -0.06 -0.17 -0.04 7.22 6.91 2bvvA1 TRP 153 HE1 0.09 -0.01 -0.19 -0.04 10.20 10.05 2bvvA1 TRP 153 HE3 -0.03 0.06 -0.15 -0.04 7.59 7.43 2bvvA1 TRP 153 HZ2 0.14 0.07 -0.20 -0.04 7.44 7.41 2bvvA1 TRP 153 HZ3 -0.11 -0.04 -0.20 -0.04 7.13 6.74 2bvvA1 TRP 153 HH2 0.26 -0.05 -0.26 -0.04 7.19 7.09 2bvvA1 LYS 154 H 0.05 0.48 -0.24 -0.55 8.42 8.16 2bvvA1 LYS 154 HA 0.02 -0.01 0.20 -0.75 4.32 3.78 2bvvA1 LYS 154 HB2 -0.03 0.15 0.20 -0.04 1.87 2.15 2bvvA1 LYS 154 HB3 -0.03 -0.04 -0.07 -0.04 1.79 1.61 2bvvA1 LYS 154 HG2 0.00 -0.06 -0.03 -0.04 1.46 1.34 2bvvA1 LYS 154 HG3 0.03 0.02 -0.01 -0.04 1.46 1.46 2bvvA1 LYS 154 HD2 -0.00 -0.06 -0.04 -0.04 1.69 1.55 2bvvA1 LYS 154 HD3 -0.04 0.10 -0.11 -0.04 1.68 1.58 2bvvA1 LYS 154 HE2 -0.03 -0.06 -0.05 -0.04 2.99 2.82 2bvvA1 LYS 154 HE3 -0.05 0.04 0.01 -0.04 2.99 2.95 2bvvA1 SER 155 H -0.06 0.46 -0.27 -0.55 8.46 8.05 2bvvA1 SER 155 HA -0.11 -0.01 0.35 -0.75 4.49 3.96 2bvvA1 SER 155 HB2 -0.20 -0.09 0.13 -0.04 3.95 3.75 2bvvA1 SER 155 HB3 -0.13 0.03 0.14 -0.04 3.93 3.92 2bvvA1 HIS 156 H -0.00 0.40 -0.69 -0.55 8.41 7.58 2bvvA1 HIS 156 HA -0.04 0.16 0.83 -0.75 4.63 4.83 2bvvA1 HIS 156 HB2 -0.07 0.07 0.05 -0.04 3.26 3.28 2bvvA1 HIS 156 HB3 -0.09 -0.06 0.13 -0.04 3.20 3.14 2bvvA1 HIS 156 HD2 -0.07 0.00 0.03 -0.04 6.97 6.89 2bvvA1 HIS 156 HE1 -0.05 -0.05 -0.09 -0.04 7.75 7.52 2bvvA1 GLY 157 H -0.02 0.57 -0.23 -0.55 8.43 8.20 2bvvA1 GLY 157 HA2 -0.01 -0.00 0.29 -0.51 4.01 3.77 2bvvA1 GLY 157 HA3 -0.01 0.05 0.49 -0.51 4.01 4.03 2bvvA1 MET 158 H -0.05 0.55 -0.24 -0.55 8.47 8.18 2bvvA1 MET 158 HA -0.25 0.12 0.72 -0.75 4.52 4.36 2bvvA1 MET 158 HB2 -0.27 0.05 0.05 -0.04 2.15 1.95 2bvvA1 MET 158 HB3 -1.46 -0.08 -0.07 -0.04 2.03 0.38 2bvvA1 MET 158 HG2 -0.68 -0.03 -0.11 -0.04 2.63 1.76 2bvvA1 MET 158 HG3 -0.25 0.12 -0.32 -0.04 2.56 2.07 2bvvA1 MET 158 HE3 -1.07 -0.00 -0.04 -0.04 2.10 0.95 2bvvA1 ASN 159 H 0.07 0.28 -0.08 -0.55 8.53 8.26 2bvvA1 ASN 159 HA 0.10 0.07 0.67 -0.75 4.76 4.85 2bvvA1 ASN 159 HB2 0.06 -0.01 0.01 -0.04 2.88 2.90 2bvvA1 ASN 159 HB3 0.05 0.07 -0.04 -0.04 2.79 2.83 2bvvA1 ASN 159 HD21 0.01 0.02 -0.10 -0.04 7.03 6.93 2bvvA1 ASN 159 HD22 0.03 0.01 -0.08 -0.04 7.74 7.66 2bvvA1 LEU 160 H 0.11 0.08 0.07 -0.55 8.37 8.08 2bvvA1 LEU 160 HA -0.05 0.07 0.44 -0.75 4.35 4.06 2bvvA1 LEU 160 HB2 -0.02 0.00 -0.00 -0.04 1.64 1.59 2bvvA1 LEU 160 HB3 -0.45 0.00 -0.02 -0.04 1.64 1.13 2bvvA1 LEU 160 HG 0.30 0.03 -0.16 -0.04 1.64 1.77 2bvvA1 LEU 160 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.86 2bvvA1 LEU 160 HD23 -0.05 -0.00 -0.20 -0.04 0.89 0.60 2bvvA1 GLY 161 H -0.31 0.00 -0.02 -0.55 8.43 7.56 2bvvA1 GLY 161 HA2 -0.11 0.18 0.34 -0.51 4.01 3.90 2bvvA1 GLY 161 HA3 -0.21 0.13 -0.07 -0.51 4.01 3.35 2bvvA1 SER 162 H -0.07 0.48 0.28 -0.55 8.46 8.60 2bvvA1 SER 162 HA 0.07 0.12 0.58 -0.75 4.49 4.50 2bvvA1 SER 162 HB2 0.05 -0.06 0.08 -0.04 3.95 3.98 2bvvA1 SER 162 HB3 0.02 0.01 0.11 -0.04 3.93 4.03 2bvvA1 ASN 163 H -0.10 0.44 0.01 -0.55 8.53 8.34 2bvvA1 ASN 163 HA 0.08 0.17 0.87 -0.75 4.76 5.12 2bvvA1 ASN 163 HB2 -0.02 0.00 -0.03 -0.04 2.88 2.79 2bvvA1 ASN 163 HB3 -0.07 -0.15 0.09 -0.04 2.79 2.61 2bvvA1 ASN 163 HD21 -0.04 0.03 -0.10 -0.04 7.03 6.88 2bvvA1 ASN 163 HD22 -0.06 -0.09 -0.08 -0.04 7.74 7.46 2bvvA1 TRP 164 H 0.34 0.21 0.11 -0.55 7.97 8.08 2bvvA1 TRP 164 HA -0.02 0.08 0.72 -0.75 4.62 4.66 2bvvA1 TRP 164 HB2 -0.01 -0.01 0.14 -0.04 3.23 3.30 2bvvA1 TRP 164 HB3 -0.00 0.03 -0.01 -0.04 3.23 3.21 2bvvA1 TRP 164 HD1 -0.03 0.09 -0.13 -0.04 7.22 7.11 2bvvA1 TRP 164 HE1 -0.06 0.04 -0.09 -0.04 10.20 10.05 2bvvA1 TRP 164 HE3 0.07 0.03 -0.22 -0.04 7.59 7.43 2bvvA1 TRP 164 HZ2 -0.12 0.01 -0.11 -0.04 7.44 7.18 2bvvA1 TRP 164 HZ3 0.10 -0.02 -0.27 -0.04 7.13 6.90 2bvvA1 TRP 164 HH2 -0.03 -0.02 -0.19 -0.04 7.19 6.90 2bvvA1 ALA 165 H -0.03 0.51 0.28 -0.55 8.40 8.62 2bvvA1 ALA 165 HA -0.03 0.18 0.82 -0.75 4.34 4.55 2bvvA1 ALA 165 HB3 -0.26 -0.05 0.05 -0.04 1.41 1.12 2bvvA1 TYR 166 H -0.31 0.01 0.16 -0.55 8.29 7.59 2bvvA1 TYR 166 HA -0.11 0.26 0.23 -0.75 4.56 4.19 2bvvA1 TYR 166 HB2 -0.54 -0.01 -0.06 -0.04 3.06 2.40 2bvvA1 TYR 166 HB3 -0.89 0.02 0.09 -0.04 2.98 2.15 2bvvA1 TYR 166 HD2 -0.14 0.04 -0.25 -0.04 7.15 6.76 2bvvA1 TYR 166 HE2 0.12 0.02 -0.16 -0.04 6.85 6.79 2bvvA1 GLN 167 H 0.25 0.57 0.16 -0.55 8.47 8.90 2bvvA1 GLN 167 HA 0.10 0.24 0.86 -0.75 4.36 4.80 2bvvA1 GLN 167 HB2 0.26 0.04 -0.13 -0.04 2.15 2.28 2bvvA1 GLN 167 HB3 0.33 -0.05 0.09 -0.04 2.02 2.35 2bvvA1 GLN 167 HG2 0.19 -0.02 -0.19 -0.04 2.40 2.34 2bvvA1 GLN 167 HG3 0.10 0.04 -0.08 -0.04 2.39 2.41 2bvvA1 GLN 167 HE21 -0.11 0.29 0.02 -0.04 6.97 7.13 2bvvA1 GLN 167 HE22 -0.36 0.03 -0.11 -0.04 7.69 7.20 2bvvA1 VAL 168 H 0.17 0.84 0.31 -0.55 8.24 9.01 2bvvA1 VAL 168 HA 0.17 0.16 0.97 -0.75 4.13 4.68 2bvvA1 VAL 168 HB 0.03 0.08 -0.52 -0.04 2.12 1.67 2bvvA1 VAL 168 HG13 0.21 -0.04 -0.60 -0.04 0.97 0.50 2bvvA1 VAL 168 HG23 0.18 0.01 -0.38 -0.04 0.95 0.71 2bvvA1 MET 169 H 0.09 0.55 0.28 -0.55 8.47 8.83 2bvvA1 MET 169 HA 0.02 0.09 0.83 -0.75 4.52 4.71 2bvvA1 MET 169 HB2 0.09 -0.01 0.12 -0.04 2.15 2.31 2bvvA1 MET 169 HB3 0.13 -0.00 0.23 -0.04 2.03 2.35 2bvvA1 MET 169 HG2 -0.25 -0.02 -0.10 -0.04 2.63 2.22 2bvvA1 MET 169 HG3 -0.19 0.03 -0.21 -0.04 2.56 2.15 2bvvA1 MET 169 HE3 -0.78 0.01 -0.22 -0.04 2.10 1.07 2bvvA1 ALA 170 H 0.03 0.77 0.29 -0.55 8.40 8.95 2bvvA1 ALA 170 HA 0.08 0.25 1.19 -0.75 4.34 5.10 2bvvA1 ALA 170 HB3 -0.09 -0.02 -0.24 -0.04 1.41 1.01 2bvvA1 THR 171 H 0.07 0.77 0.34 -0.55 8.28 8.91 2bvvA1 THR 171 HA 0.16 0.36 1.00 -0.75 4.39 5.15 2bvvA1 THR 171 HB 0.28 -0.03 0.12 -0.04 4.32 4.65 2bvvA1 THR 171 HG23 0.18 -0.01 -0.26 -0.04 1.22 1.08 2bvvA1 GLU 172 H 0.03 0.53 0.26 -0.55 8.60 8.88 2bvvA1 GLU 172 HA -0.60 0.33 1.15 -0.75 4.29 4.41 2bvvA1 GLU 172 HB2 -0.20 -0.02 -0.01 -0.04 2.09 1.82 2bvvA1 GLU 172 HB3 0.07 -0.06 0.07 -0.04 1.99 2.03 2bvvA1 GLU 172 HG2 -0.27 -0.09 -0.39 -0.04 2.34 1.55 2bvvA1 GLU 172 HG3 -0.28 0.19 0.05 -0.04 2.34 2.26 2bvvA1 GLY 173 H -1.54 0.47 0.27 -0.55 8.43 7.09 2bvvA1 GLY 173 HA2 -0.35 0.22 1.00 -0.51 4.01 4.37 2bvvA1 GLY 173 HA3 -0.79 -0.02 0.20 -0.51 4.01 2.90 2bvvA1 TYR 174 H 0.04 0.55 0.07 -0.55 8.29 8.40 2bvvA1 TYR 174 HA -0.01 0.26 0.74 -0.75 4.56 4.79 2bvvA1 TYR 174 HB2 -0.08 0.00 -0.22 -0.04 3.06 2.71 2bvvA1 TYR 174 HB3 -0.06 -0.03 0.00 -0.04 2.98 2.85 2bvvA1 TYR 174 HD2 0.00 -0.02 -0.12 -0.04 7.15 6.97 2bvvA1 TYR 174 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.73 2bvvA1 GLN 175 H -0.26 0.50 -0.11 -0.55 8.47 8.05 2bvvA1 GLN 175 HA -0.12 0.48 0.35 -0.75 4.36 4.31 2bvvA1 GLN 175 HB2 -0.38 0.03 -0.01 -0.04 2.15 1.74 2bvvA1 GLN 175 HB3 -0.20 -0.02 0.17 -0.04 2.02 1.94 2bvvA1 GLN 175 HG2 -0.44 0.12 0.14 -0.04 2.40 2.18 2bvvA1 GLN 175 HG3 -1.72 -0.09 -0.13 -0.04 2.39 0.40 2bvvA1 GLN 175 HE21 -0.06 -0.01 0.00 -0.04 6.97 6.86 2bvvA1 GLN 175 HE22 -0.18 0.01 0.01 -0.04 7.69 7.48 2bvvA1 SER 176 H 0.20 0.08 -0.14 -0.55 8.46 8.05 2bvvA1 SER 176 HA 0.10 0.20 0.68 -0.75 4.49 4.71 2bvvA1 SER 176 HB2 0.24 -0.06 -0.06 -0.04 3.95 4.03 2bvvA1 SER 176 HB3 0.18 0.05 -0.16 -0.04 3.93 3.97 2bvvA1 SER 177 H 0.05 0.38 0.08 -0.55 8.46 8.43 2bvvA1 SER 177 HA -0.38 0.16 0.53 -0.75 4.49 4.05 2bvvA1 SER 177 HB2 -0.17 0.06 0.10 -0.04 3.95 3.91 2bvvA1 SER 177 HB3 -0.28 0.12 0.25 -0.04 3.93 3.98 2bvvA1 GLY 178 H -1.12 0.62 0.36 -0.55 8.43 7.74 2bvvA1 GLY 178 HA2 -0.70 0.13 0.40 -0.51 4.01 3.33 2bvvA1 GLY 178 HA3 -1.41 0.02 0.74 -0.51 4.01 2.84 2bvvA1 SER 179 H -0.61 0.50 0.14 -0.55 8.46 7.95 2bvvA1 SER 179 HA -0.10 0.34 0.97 -0.75 4.49 4.95 2bvvA1 SER 179 HB2 -0.16 -0.02 0.02 -0.04 3.95 3.75 2bvvA1 SER 179 HB3 -0.02 0.00 -0.00 -0.04 3.93 3.87 2bvvA1 SER 180 H 0.29 0.60 0.36 -0.55 8.46 9.17 2bvvA1 SER 180 HA 0.32 0.20 0.41 -0.75 4.49 4.66 2bvvA1 SER 180 HB2 0.67 0.08 0.13 -0.04 3.95 4.79 2bvvA1 SER 180 HB3 0.79 -0.01 -0.25 -0.04 3.93 4.42 2bvvA1 ASN 181 H 0.21 0.68 0.30 -0.55 8.53 9.18 2bvvA1 ASN 181 HA 0.01 0.25 0.95 -0.75 4.76 5.21 2bvvA1 ASN 181 HB2 0.08 0.02 -0.07 -0.04 2.88 2.87 2bvvA1 ASN 181 HB3 0.08 -0.15 0.17 -0.04 2.79 2.85 2bvvA1 ASN 181 HD21 0.04 -0.01 -0.05 -0.04 7.03 6.97 2bvvA1 ASN 181 HD22 0.05 -0.01 -0.02 -0.04 7.74 7.72 2bvvA1 VAL 182 H -0.40 0.69 0.39 -0.55 8.24 8.37 2bvvA1 VAL 182 HA 0.05 0.19 1.23 -0.75 4.13 4.84 2bvvA1 VAL 182 HB -0.69 0.03 0.03 -0.04 2.12 1.46 2bvvA1 VAL 182 HG13 0.14 0.00 -0.18 -0.04 0.97 0.88 2bvvA1 VAL 182 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.69 2bvvA1 THR 183 H 0.20 0.45 0.33 -0.55 8.28 8.72 2bvvA1 THR 183 HA 0.19 0.31 0.96 -0.75 4.39 5.09 2bvvA1 THR 183 HB 0.33 -0.04 0.17 -0.04 4.32 4.74 2bvvA1 THR 183 HG23 0.20 -0.00 -0.17 -0.04 1.22 1.20 2bvvA1 VAL 184 H 0.30 0.66 0.31 -0.55 8.24 8.95 2bvvA1 VAL 184 HA 0.29 0.26 1.17 -0.75 4.13 5.10 2bvvA1 VAL 184 HB 0.11 -0.03 0.14 -0.04 2.12 2.29 2bvvA1 VAL 184 HG13 0.13 0.02 0.09 -0.04 0.97 1.17 2bvvA1 VAL 184 HG23 0.27 0.02 -0.02 -0.04 0.95 1.18 2bvvA1 TRP 185 H 0.11 0.68 0.26 -0.55 7.97 8.48 2bvvA1 TRP 185 HA 0.25 0.30 0.46 -0.75 4.62 4.88 2bvvA1 TRP 185 HB2 0.15 0.19 0.11 -0.04 3.23 3.63 2bvvA1 TRP 185 HB3 0.12 -0.01 -0.22 -0.04 3.23 3.08 2bvvA1 TRP 185 HD1 0.11 0.11 0.02 -0.04 7.22 7.42 2bvvA1 TRP 185 HE1 0.06 -0.01 -0.03 -0.04 10.20 10.17 2bvvA1 TRP 185 HE3 0.12 -0.08 -0.59 -0.04 7.59 7.00 2bvvA1 TRP 185 HZ2 0.03 -0.00 -0.07 -0.04 7.44 7.35 2bvvA1 TRP 185 HZ3 0.07 -0.00 -0.19 -0.04 7.13 6.97 2bvvA1 TRP 185 HH2 0.01 -0.01 -0.17 -0.04 7.19 6.98