============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 27 0.840 11.169 -14.862 30.578 -99.200 -91.000 PHE 29 1.000 17.782 -13.426 32.846 -99.200 -91.000 TYR 32 0.840 11.035 -12.576 25.225 -99.200 -91.000 TRP 36 1.040 16.587 -3.802 37.105 -99.200 -91.000 TRP6 36 1.020 15.822 -5.012 39.001 -99.200 -91.000 TRP 47 1.040 13.404 2.454 31.578 -99.200 -91.000 TRP6 47 1.020 15.261 3.207 30.288 -99.200 -91.000 TRP 50 1.040 17.790 -1.103 27.956 -99.200 -91.000 TRP6 50 1.020 18.279 -2.956 26.564 -99.200 -91.000 TYR 54 0.840 22.191 -13.762 22.447 -99.200 -91.000 TYR 60 0.840 23.528 1.704 34.482 -99.200 -91.000 PHE 64 1.000 17.653 6.718 38.523 -99.200 -91.000 PHE 68 1.000 20.289 3.465 41.650 -99.200 -91.000 PHE 70 1.000 20.207 -1.212 35.475 -99.200 -91.000 TYR 80 0.840 22.052 -11.069 40.949 -99.200 -91.000 TYR 94 0.840 14.316 1.091 43.916 -99.200 -91.000 TYR 95 0.840 6.618 -2.068 40.710 -99.200 -91.000 TYR 99 0.840 12.517 -3.413 26.496 -99.200 -91.000 HIS 101 0.900 7.337 -13.786 20.615 -99.200 -91.000 TYR 102 0.840 9.975 -8.848 16.659 -99.200 -91.000 TYR 103 0.840 3.212 -11.779 17.858 -99.200 -91.000 HIS 107 0.900 5.395 -0.947 18.035 -99.200 -91.000 TRP 108 1.040 12.038 -0.282 21.821 -99.200 -91.000 TRP6 108 1.020 12.800 -2.512 21.616 -99.200 -91.000 TYR 109 0.840 3.985 -4.035 24.836 -99.200 -91.000 PHE 110 1.000 8.828 -0.327 30.365 -99.200 -91.000 TRP 113 1.040 5.007 -4.247 34.534 -99.200 -91.000 TRP6 113 1.020 5.801 -2.106 35.156 -99.200 -91.000 PHE 132 1.000 -1.465 -5.524 71.499 -99.200 -91.000 TYR 149 0.840 4.081 -2.171 60.978 -99.200 -91.000 PHE 150 1.000 11.195 2.524 60.407 -99.200 -91.000 TRP 158 1.040 -8.578 -11.387 58.428 -99.200 -91.000 TRP6 158 1.020 -9.088 -11.622 60.729 -99.200 -91.000 HIS 168 0.900 -13.336 -3.340 53.805 -99.200 -91.000 PHE 170 1.000 -9.693 0.047 57.653 -99.200 -91.000 TYR 180 0.840 5.370 3.199 59.037 -99.200 -91.000 TYR 198 0.840 -14.648 -15.990 61.718 -99.200 -91.000 HIS 204 0.900 8.086 -5.783 60.312 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bj1H1 GLU 1 HA 0.03 -0.11 0.23 -0.75 4.29 3.69 1bj1H1 GLU 1 HB2 0.02 -0.04 0.04 -0.04 2.09 2.08 1bj1H1 GLU 1 HB3 0.03 -0.03 0.02 -0.04 1.99 1.96 1bj1H1 GLU 1 HG2 0.03 0.14 -0.20 -0.04 2.34 2.27 1bj1H1 GLU 1 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.26 1bj1H1 VAL 2 H 0.04 0.03 0.11 -0.55 8.24 7.87 1bj1H1 VAL 2 HA 0.15 0.22 0.67 -0.75 4.13 4.41 1bj1H1 VAL 2 HB -0.01 -0.06 0.15 -0.04 2.12 2.16 1bj1H1 VAL 2 HG13 -0.09 -0.02 -0.16 -0.04 0.97 0.66 1bj1H1 VAL 2 HG23 0.02 0.01 0.03 -0.04 0.95 0.97 1bj1H1 GLN 3 H 0.14 0.57 0.36 -0.55 8.47 9.00 1bj1H1 GLN 3 HA 0.07 0.07 0.53 -0.75 4.36 4.28 1bj1H1 GLN 3 HB2 0.05 -0.04 0.01 -0.04 2.15 2.14 1bj1H1 GLN 3 HB3 0.05 0.10 -0.19 -0.04 2.02 1.94 1bj1H1 GLN 3 HG2 0.06 0.19 -0.07 -0.04 2.40 2.53 1bj1H1 GLN 3 HG3 0.05 -0.06 -0.13 -0.04 2.39 2.21 1bj1H1 GLN 3 HE21 0.02 -0.06 -0.06 -0.04 6.97 6.84 1bj1H1 GLN 3 HE22 0.03 0.07 -0.07 -0.04 7.69 7.68 1bj1H1 LEU 4 H 0.07 0.29 0.10 -0.55 8.37 8.29 1bj1H1 LEU 4 HA 0.06 0.31 0.87 -0.75 4.35 4.83 1bj1H1 LEU 4 HB2 0.05 0.06 -0.25 -0.04 1.64 1.46 1bj1H1 LEU 4 HB3 0.01 -0.09 -0.18 -0.04 1.64 1.34 1bj1H1 LEU 4 HG 0.03 0.01 -0.19 -0.04 1.64 1.44 1bj1H1 LEU 4 HD13 0.16 0.06 -0.32 -0.04 0.93 0.79 1bj1H1 LEU 4 HD23 -0.08 -0.01 -0.31 -0.04 0.89 0.45 1bj1H1 VAL 5 H 0.02 0.66 0.24 -0.55 8.24 8.62 1bj1H1 VAL 5 HA 0.04 0.10 1.14 -0.75 4.13 4.66 1bj1H1 VAL 5 HB 0.01 0.02 0.14 -0.04 2.12 2.25 1bj1H1 VAL 5 HG13 0.02 0.01 -0.11 -0.04 0.97 0.84 1bj1H1 VAL 5 HG23 0.03 0.01 -0.16 -0.04 0.95 0.79 1bj1H1 GLU 6 H 0.05 0.10 0.24 -0.55 8.60 8.45 1bj1H1 GLU 6 HA 0.08 0.39 1.06 -0.75 4.29 5.07 1bj1H1 GLU 6 HB2 0.08 -0.02 -0.06 -0.04 2.09 2.04 1bj1H1 GLU 6 HB3 0.14 0.09 0.06 -0.04 1.99 2.24 1bj1H1 GLU 6 HG2 0.08 0.08 -0.06 -0.04 2.34 2.39 1bj1H1 GLU 6 HG3 0.07 -0.14 -0.01 -0.04 2.34 2.22 1bj1H1 SER 7 H 0.09 0.54 0.45 -0.55 8.46 8.99 1bj1H1 SER 7 HA 0.03 0.08 0.69 -0.75 4.49 4.53 1bj1H1 SER 7 HB2 0.02 -0.01 0.13 -0.04 3.95 4.05 1bj1H1 SER 7 HB3 0.02 0.12 -0.07 -0.04 3.93 3.96 1bj1H1 GLY 8 H -0.00 0.17 0.21 -0.55 8.43 8.26 1bj1H1 GLY 8 HA2 -0.02 0.06 0.39 -0.51 4.01 3.93 1bj1H1 GLY 8 HA3 -0.01 0.21 0.86 -0.51 4.01 4.56 1bj1H1 GLY 9 H -0.01 -0.08 -0.06 -0.55 8.43 7.73 1bj1H1 GLY 9 HA2 -0.05 0.09 0.32 -0.51 4.01 3.86 1bj1H1 GLY 9 HA3 -0.02 -0.00 0.25 -0.51 4.01 3.73 1bj1H1 GLY 10 H -0.03 0.36 0.42 -0.55 8.43 8.63 1bj1H1 GLY 10 HA2 -0.06 0.01 0.35 -0.51 4.01 3.81 1bj1H1 GLY 10 HA3 -0.05 0.23 0.93 -0.51 4.01 4.60 1bj1H1 LEU 11 H -0.03 0.10 0.19 -0.55 8.37 8.09 1bj1H1 LEU 11 HA 0.01 0.23 0.63 -0.75 4.35 4.47 1bj1H1 LEU 11 HB2 0.02 -0.06 0.16 -0.04 1.64 1.71 1bj1H1 LEU 11 HB3 0.05 0.02 -0.07 -0.04 1.64 1.60 1bj1H1 LEU 11 HG 0.06 -0.11 -0.08 -0.04 1.64 1.47 1bj1H1 LEU 11 HD13 0.22 0.01 -0.23 -0.04 0.93 0.88 1bj1H1 LEU 11 HD23 0.17 0.03 -0.05 -0.04 0.89 1.01 1bj1H1 VAL 12 H 0.03 0.58 0.45 -0.55 8.24 8.75 1bj1H1 VAL 12 HA 0.00 0.09 0.66 -0.75 4.13 4.13 1bj1H1 VAL 12 HB -0.03 0.10 -0.23 -0.04 2.12 1.92 1bj1H1 VAL 12 HG13 -0.01 -0.01 -0.26 -0.04 0.97 0.64 1bj1H1 VAL 12 HG23 -0.03 0.03 -0.14 -0.04 0.95 0.76 1bj1H1 GLN 13 H 0.01 0.10 0.10 -0.55 8.47 8.14 1bj1H1 GLN 13 HA 0.04 0.25 0.59 -0.75 4.36 4.49 1bj1H1 GLN 13 HB2 0.01 -0.07 0.05 -0.04 2.15 2.10 1bj1H1 GLN 13 HB3 0.02 0.06 0.04 -0.04 2.02 2.09 1bj1H1 GLN 13 HG2 0.04 0.21 0.05 -0.04 2.40 2.65 1bj1H1 GLN 13 HG3 0.02 -0.04 0.02 -0.04 2.39 2.35 1bj1H1 GLN 13 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 1bj1H1 GLN 13 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 1bj1H1 PRO 14 HA 0.03 0.17 0.40 -0.51 4.44 4.53 1bj1H1 PRO 14 HB2 0.02 0.02 0.08 -0.04 2.28 2.35 1bj1H1 PRO 14 HB3 0.03 -0.01 0.10 -0.04 2.02 2.09 1bj1H1 PRO 14 HG2 0.03 0.00 0.04 -0.04 2.03 2.06 1bj1H1 PRO 14 HG3 0.04 0.04 -0.12 -0.04 2.03 1.96 1bj1H1 PRO 14 HD2 0.02 0.11 0.10 -0.04 3.68 3.88 1bj1H1 PRO 14 HD3 0.04 0.11 -0.22 -0.04 3.65 3.54 1bj1H1 GLY 15 H 0.01 0.68 0.23 -0.55 8.43 8.81 1bj1H1 GLY 15 HA2 0.00 -0.04 0.30 -0.51 4.01 3.76 1bj1H1 GLY 15 HA3 0.00 0.13 0.65 -0.51 4.01 4.28 1bj1H1 GLY 16 H -0.00 0.49 -0.20 -0.55 8.43 8.18 1bj1H1 GLY 16 HA2 -0.02 0.08 0.46 -0.51 4.01 4.02 1bj1H1 GLY 16 HA3 -0.02 0.07 0.30 -0.51 4.01 3.85 1bj1H1 SER 17 H -0.05 0.15 0.24 -0.55 8.46 8.26 1bj1H1 SER 17 HA -0.10 0.44 1.06 -0.75 4.49 5.14 1bj1H1 SER 17 HB2 -0.07 -0.05 0.01 -0.04 3.95 3.79 1bj1H1 SER 17 HB3 -0.10 0.06 0.09 -0.04 3.93 3.93 1bj1H1 LEU 18 H -0.16 0.51 0.38 -0.55 8.37 8.55 1bj1H1 LEU 18 HA -0.11 0.12 0.69 -0.75 4.35 4.29 1bj1H1 LEU 18 HB2 -0.16 -0.07 -0.26 -0.04 1.64 1.11 1bj1H1 LEU 18 HB3 -0.20 -0.02 -0.19 -0.04 1.64 1.20 1bj1H1 LEU 18 HG -0.08 0.02 -0.15 -0.04 1.64 1.38 1bj1H1 LEU 18 HD13 -0.12 -0.01 -0.18 -0.04 0.93 0.59 1bj1H1 LEU 18 HD23 -0.08 0.03 0.05 -0.04 0.89 0.85 1bj1H1 ARG 19 H -0.11 0.30 0.16 -0.55 8.46 8.25 1bj1H1 ARG 19 HA -0.18 0.29 1.11 -0.75 4.34 4.81 1bj1H1 ARG 19 HB2 -0.13 -0.04 -0.07 -0.04 1.90 1.61 1bj1H1 ARG 19 HB3 -0.11 -0.02 0.09 -0.04 1.80 1.73 1bj1H1 ARG 19 HG2 -0.03 0.13 -0.21 -0.04 1.67 1.51 1bj1H1 ARG 19 HG3 -0.13 -0.03 -0.16 -0.04 1.67 1.32 1bj1H1 ARG 19 HD2 -0.45 -0.04 -0.15 -0.04 3.22 2.53 1bj1H1 ARG 19 HD3 -0.24 -0.01 -0.10 -0.04 3.22 2.83 1bj1H1 LEU 20 H -0.22 0.63 0.29 -0.55 8.37 8.53 1bj1H1 LEU 20 HA -0.02 0.22 0.94 -0.75 4.35 4.74 1bj1H1 LEU 20 HB2 -0.34 -0.10 0.06 -0.04 1.64 1.22 1bj1H1 LEU 20 HB3 0.05 0.02 0.04 -0.04 1.64 1.71 1bj1H1 LEU 20 HG -0.35 0.04 -0.09 -0.04 1.64 1.20 1bj1H1 LEU 20 HD13 -0.20 -0.01 -0.09 -0.04 0.93 0.58 1bj1H1 LEU 20 HD23 -0.11 0.01 -0.31 -0.04 0.89 0.45 1bj1H1 SER 21 H 0.12 0.57 0.38 -0.55 8.46 8.99 1bj1H1 SER 21 HA 0.20 0.30 1.06 -0.75 4.49 5.30 1bj1H1 SER 21 HB2 0.01 -0.01 0.02 -0.04 3.95 3.93 1bj1H1 SER 21 HB3 0.32 0.02 -0.19 -0.04 3.93 4.03 1bj1H1 CYS 22 H 0.04 0.59 0.28 -0.55 8.50 8.86 1bj1H1 CYS 22 HA 0.05 0.19 0.82 -0.75 4.58 4.89 1bj1H1 CYS 22 HB2 -0.07 -0.01 -0.13 -0.04 2.97 2.73 1bj1H1 CYS 22 HB3 0.02 -0.02 0.17 -0.04 2.97 3.10 1bj1H1 ALA 23 H -0.01 0.68 0.26 -0.55 8.40 8.79 1bj1H1 ALA 23 HA -0.16 0.19 0.93 -0.75 4.34 4.55 1bj1H1 ALA 23 HB3 -0.05 0.01 0.13 -0.04 1.41 1.46 1bj1H1 ALA 24 H -0.19 0.62 0.46 -0.55 8.40 8.75 1bj1H1 ALA 24 HA 0.07 0.19 0.94 -0.75 4.34 4.79 1bj1H1 ALA 24 HB3 0.07 -0.03 0.10 -0.04 1.41 1.51 1bj1H1 SER 25 H 0.12 0.47 0.38 -0.55 8.46 8.88 1bj1H1 SER 25 HA -0.07 0.03 0.53 -0.75 4.49 4.22 1bj1H1 SER 25 HB2 0.00 -0.06 0.14 -0.04 3.95 3.99 1bj1H1 SER 25 HB3 -0.02 0.14 -0.03 -0.04 3.93 3.98 1bj1H1 GLY 26 H 0.01 0.12 0.17 -0.55 8.43 8.19 1bj1H1 GLY 26 HA2 0.07 0.03 0.29 -0.51 4.01 3.89 1bj1H1 GLY 26 HA3 0.12 0.30 0.37 -0.51 4.01 4.30 1bj1H1 TYR 27 H -0.04 0.27 -0.07 -0.55 8.29 7.90 1bj1H1 TYR 27 HA 0.09 0.08 0.30 -0.75 4.56 4.27 1bj1H1 TYR 27 HB2 0.13 -0.04 0.07 -0.04 3.06 3.18 1bj1H1 TYR 27 HB3 0.04 0.20 -0.16 -0.04 2.98 3.02 1bj1H1 TYR 27 HD2 0.18 0.09 -0.35 -0.04 7.15 7.03 1bj1H1 TYR 27 HE2 0.14 0.06 -0.12 -0.04 6.85 6.89 1bj1H1 THR 28 H 0.32 0.19 0.05 -0.55 8.28 8.29 1bj1H1 THR 28 HA 0.02 0.12 0.69 -0.75 4.39 4.47 1bj1H1 THR 28 HB 0.16 0.01 0.17 -0.04 4.32 4.62 1bj1H1 THR 28 HG23 0.09 -0.03 -0.08 -0.04 1.22 1.16 1bj1H1 PHE 29 H -0.02 0.27 0.17 -0.55 8.34 8.20 1bj1H1 PHE 29 HA -0.19 0.09 0.28 -0.75 4.62 4.04 1bj1H1 PHE 29 HB2 -0.21 0.11 0.14 -0.04 3.15 3.15 1bj1H1 PHE 29 HB3 -0.07 -0.03 0.17 -0.04 3.06 3.08 1bj1H1 PHE 29 HD2 -0.01 -0.00 -0.03 -0.04 7.28 7.20 1bj1H1 PHE 29 HE2 -0.01 -0.03 -0.15 -0.04 7.38 7.15 1bj1H1 PHE 29 HZ -0.01 0.02 -0.30 -0.04 7.32 6.98 1bj1H1 THR 30 H 0.14 0.05 -0.27 -0.55 8.28 7.65 1bj1H1 THR 30 HA -0.14 0.13 0.29 -0.75 4.39 3.92 1bj1H1 THR 30 HB 0.22 0.01 0.07 -0.04 4.32 4.57 1bj1H1 THR 30 HG23 0.14 0.08 0.07 -0.04 1.22 1.46 1bj1H1 ASN 31 H 0.12 0.55 -0.38 -0.55 8.53 8.28 1bj1H1 ASN 31 HA -0.15 0.12 0.65 -0.75 4.76 4.63 1bj1H1 ASN 31 HB2 0.01 0.15 0.08 -0.04 2.88 3.08 1bj1H1 ASN 31 HB3 -0.62 -0.02 0.05 -0.04 2.79 2.16 1bj1H1 ASN 31 HD21 0.02 -0.01 0.00 -0.04 7.03 7.00 1bj1H1 ASN 31 HD22 0.06 -0.01 0.03 -0.04 7.74 7.79 1bj1H1 TYR 32 H 0.17 0.35 -0.11 -0.55 8.29 8.15 1bj1H1 TYR 32 HA 0.08 0.12 0.87 -0.75 4.56 4.88 1bj1H1 TYR 32 HB2 0.05 -0.02 0.01 -0.04 3.06 3.06 1bj1H1 TYR 32 HB3 0.05 0.09 0.04 -0.04 2.98 3.12 1bj1H1 TYR 32 HD2 0.13 0.07 -0.22 -0.04 7.15 7.10 1bj1H1 TYR 32 HE2 0.07 -0.09 -0.13 -0.04 6.85 6.66 1bj1H1 GLY 33 H 0.32 0.11 0.14 -0.55 8.43 8.46 1bj1H1 GLY 33 HA2 0.27 -0.01 0.52 -0.51 4.01 4.28 1bj1H1 GLY 33 HA3 0.49 0.01 0.34 -0.51 4.01 4.34 1bj1H1 MET 34 H 0.16 0.47 0.36 -0.55 8.47 8.91 1bj1H1 MET 34 HA -0.20 0.19 0.93 -0.75 4.52 4.68 1bj1H1 MET 34 HB2 -0.09 0.07 -0.01 -0.04 2.15 2.08 1bj1H1 MET 34 HB3 -0.10 -0.06 0.13 -0.04 2.03 1.97 1bj1H1 MET 34 HG2 -0.15 -0.03 -0.07 -0.04 2.63 2.35 1bj1H1 MET 34 HG3 -0.61 0.06 -0.17 -0.04 2.56 1.80 1bj1H1 MET 34 HE3 0.13 0.02 -0.10 -0.04 2.10 2.11 1bj1H1 ASN 35 H -0.45 0.68 0.35 -0.55 8.53 8.57 1bj1H1 ASN 35 HA -0.19 0.17 1.13 -0.75 4.76 5.11 1bj1H1 ASN 35 HB2 -0.63 0.01 -0.00 -0.04 2.88 2.22 1bj1H1 ASN 35 HB3 -0.26 0.00 -0.03 -0.04 2.79 2.46 1bj1H1 ASN 35 HD21 -1.68 -0.04 -0.24 -0.04 7.03 5.03 1bj1H1 ASN 35 HD22 -0.57 0.32 -0.05 -0.04 7.74 7.40 1bj1H1 TRP 36 H -0.29 0.55 0.38 -0.55 7.97 8.07 1bj1H1 TRP 36 HA -0.16 0.37 1.07 -0.75 4.62 5.15 1bj1H1 TRP 36 HB2 -0.33 -0.07 0.07 -0.04 3.23 2.86 1bj1H1 TRP 36 HB3 -0.04 0.04 -0.02 -0.04 3.23 3.17 1bj1H1 TRP 36 HD1 -1.27 -0.02 -0.26 -0.04 7.22 5.63 1bj1H1 TRP 36 HE1 -0.30 -0.00 -0.24 -0.04 10.20 9.62 1bj1H1 TRP 36 HE3 0.06 0.09 -0.19 -0.04 7.59 7.51 1bj1H1 TRP 36 HZ2 -0.05 -0.00 -0.53 -0.04 7.44 6.82 1bj1H1 TRP 36 HZ3 0.03 -0.00 -0.30 -0.04 7.13 6.81 1bj1H1 TRP 36 HH2 -0.01 -0.01 -0.48 -0.04 7.19 6.65 1bj1H1 VAL 37 H 0.17 0.67 0.31 -0.55 8.24 8.84 1bj1H1 VAL 37 HA 0.11 0.14 0.92 -0.75 4.13 4.54 1bj1H1 VAL 37 HB 0.22 -0.01 -0.06 -0.04 2.12 2.23 1bj1H1 VAL 37 HG13 0.33 0.01 -0.19 -0.04 0.97 1.07 1bj1H1 VAL 37 HG23 -0.25 -0.02 -0.27 -0.04 0.95 0.36 1bj1H1 ARG 38 H 0.11 0.55 0.33 -0.55 8.46 8.89 1bj1H1 ARG 38 HA -0.04 0.32 1.01 -0.75 4.34 4.88 1bj1H1 ARG 38 HB2 -0.78 0.05 -0.05 -0.04 1.90 1.08 1bj1H1 ARG 38 HB3 -0.41 -0.06 -0.14 -0.04 1.80 1.15 1bj1H1 ARG 38 HG2 -0.03 0.02 -0.01 -0.04 1.67 1.61 1bj1H1 ARG 38 HG3 -0.04 -0.02 -0.28 -0.04 1.67 1.29 1bj1H1 ARG 38 HD2 -0.23 0.09 -0.17 -0.04 3.22 2.87 1bj1H1 ARG 38 HD3 0.01 -0.03 -0.12 -0.04 3.22 3.03 1bj1H1 GLN 39 H -0.09 0.37 0.12 -0.55 8.47 8.33 1bj1H1 GLN 39 HA 0.08 0.31 0.90 -0.75 4.36 4.89 1bj1H1 GLN 39 HB2 0.20 -0.08 -0.26 -0.04 2.15 1.97 1bj1H1 GLN 39 HB3 0.16 -0.09 0.10 -0.04 2.02 2.15 1bj1H1 GLN 39 HG2 0.08 -0.00 -0.17 -0.04 2.40 2.27 1bj1H1 GLN 39 HG3 0.09 0.32 -0.17 -0.04 2.39 2.59 1bj1H1 GLN 39 HE21 0.03 -0.11 -0.05 -0.04 6.97 6.80 1bj1H1 GLN 39 HE22 0.06 0.29 0.06 -0.04 7.69 8.06 1bj1H1 ALA 40 H 0.05 0.12 0.06 -0.55 8.40 8.08 1bj1H1 ALA 40 HA 0.03 0.17 0.59 -0.75 4.34 4.37 1bj1H1 ALA 40 HB3 0.06 0.01 0.10 -0.04 1.41 1.53 1bj1H1 PRO 41 HA 0.04 -0.01 0.52 -0.51 4.44 4.47 1bj1H1 PRO 41 HB2 0.06 0.02 0.13 -0.04 2.28 2.44 1bj1H1 PRO 41 HB3 0.05 0.01 0.07 -0.04 2.02 2.11 1bj1H1 PRO 41 HG2 0.06 0.02 0.02 -0.04 2.03 2.09 1bj1H1 PRO 41 HG3 0.04 0.01 0.04 -0.04 2.03 2.07 1bj1H1 PRO 41 HD2 0.06 0.11 0.20 -0.04 3.68 4.01 1bj1H1 PRO 41 HD3 0.05 0.26 0.22 -0.04 3.65 4.13 1bj1H1 GLY 42 H 0.05 0.14 0.21 -0.55 8.43 8.28 1bj1H1 GLY 42 HA2 0.04 -0.01 0.34 -0.51 4.01 3.87 1bj1H1 GLY 42 HA3 0.04 0.03 0.43 -0.51 4.01 4.00 1bj1H1 LYS 43 H 0.05 0.49 -0.35 -0.55 8.42 8.05 1bj1H1 LYS 43 HA 0.05 0.18 0.91 -0.75 4.32 4.70 1bj1H1 LYS 43 HB2 0.06 0.02 -0.07 -0.04 1.87 1.84 1bj1H1 LYS 43 HB3 0.06 -0.20 0.12 -0.04 1.79 1.73 1bj1H1 LYS 43 HG2 0.05 0.06 -0.30 -0.04 1.46 1.23 1bj1H1 LYS 43 HG3 0.05 0.25 -0.35 -0.04 1.46 1.36 1bj1H1 LYS 43 HD2 0.05 -0.06 -0.02 -0.04 1.69 1.61 1bj1H1 LYS 43 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.62 1bj1H1 LYS 43 HE2 0.06 0.06 -0.05 -0.04 2.99 3.01 1bj1H1 LYS 43 HE3 0.06 -0.04 -0.04 -0.04 2.99 2.93 1bj1H1 GLY 44 H 0.06 0.04 0.09 -0.55 8.43 8.08 1bj1H1 GLY 44 HA2 0.06 0.13 0.53 -0.51 4.01 4.23 1bj1H1 GLY 44 HA3 0.07 -0.02 0.38 -0.51 4.01 3.93 1bj1H1 LEU 45 H 0.11 0.10 0.18 -0.55 8.37 8.21 1bj1H1 LEU 45 HA 0.15 0.35 0.88 -0.75 4.35 4.98 1bj1H1 LEU 45 HB2 0.16 -0.05 0.11 -0.04 1.64 1.82 1bj1H1 LEU 45 HB3 0.23 -0.02 -0.04 -0.04 1.64 1.76 1bj1H1 LEU 45 HG 0.08 -0.03 -0.09 -0.04 1.64 1.56 1bj1H1 LEU 45 HD13 0.11 -0.00 -0.05 -0.04 0.93 0.95 1bj1H1 LEU 45 HD23 0.12 0.03 -0.15 -0.04 0.89 0.85 1bj1H1 GLU 46 H 0.18 0.54 0.31 -0.55 8.60 9.09 1bj1H1 GLU 46 HA 0.24 0.08 0.87 -0.75 4.29 4.72 1bj1H1 GLU 46 HB2 0.18 0.03 -0.18 -0.04 2.09 2.08 1bj1H1 GLU 46 HB3 0.17 0.03 0.05 -0.04 1.99 2.20 1bj1H1 GLU 46 HG2 0.32 0.05 -0.37 -0.04 2.34 2.29 1bj1H1 GLU 46 HG3 0.29 -0.02 -0.00 -0.04 2.34 2.56 1bj1H1 TRP 47 H 0.43 0.14 0.13 -0.55 7.97 8.12 1bj1H1 TRP 47 HA 0.04 0.09 0.66 -0.75 4.62 4.66 1bj1H1 TRP 47 HB2 0.15 0.01 0.09 -0.04 3.23 3.43 1bj1H1 TRP 47 HB3 0.17 -0.02 0.12 -0.04 3.23 3.46 1bj1H1 TRP 47 HD1 -0.31 0.01 -0.05 -0.04 7.22 6.82 1bj1H1 TRP 47 HE1 -0.08 -0.00 -0.12 -0.04 10.20 9.96 1bj1H1 TRP 47 HE3 0.19 -0.03 -0.16 -0.04 7.59 7.55 1bj1H1 TRP 47 HZ2 0.26 0.01 -0.20 -0.04 7.44 7.47 1bj1H1 TRP 47 HZ3 0.20 -0.00 -0.19 -0.04 7.13 7.10 1bj1H1 TRP 47 HH2 0.39 0.01 -0.14 -0.04 7.19 7.41 1bj1H1 VAL 48 H -0.24 0.69 0.47 -0.55 8.24 8.61 1bj1H1 VAL 48 HA -0.41 0.08 0.74 -0.75 4.13 3.78 1bj1H1 VAL 48 HB 0.00 0.05 0.07 -0.04 2.12 2.19 1bj1H1 VAL 48 HG13 -0.27 -0.01 -0.09 -0.04 0.97 0.56 1bj1H1 VAL 48 HG23 -0.23 0.01 -0.15 -0.04 0.95 0.54 1bj1H1 GLY 49 H -1.07 0.32 0.35 -0.55 8.43 7.49 1bj1H1 GLY 49 HA2 -1.96 -0.02 0.29 -0.51 4.01 1.81 1bj1H1 GLY 49 HA3 -0.27 0.25 0.80 -0.51 4.01 4.28 1bj1H1 TRP 50 H -0.13 0.56 0.40 -0.55 7.97 8.25 1bj1H1 TRP 50 HA -0.38 0.18 0.90 -0.75 4.62 4.57 1bj1H1 TRP 50 HB2 -0.10 0.08 -0.05 -0.04 3.23 3.12 1bj1H1 TRP 50 HB3 0.17 -0.04 -0.21 -0.04 3.23 3.10 1bj1H1 TRP 50 HD1 0.54 -0.03 -0.05 -0.04 7.22 7.63 1bj1H1 TRP 50 HE1 0.15 0.00 -0.07 -0.04 10.20 10.24 1bj1H1 TRP 50 HE3 0.04 0.04 -0.23 -0.04 7.59 7.39 1bj1H1 TRP 50 HZ2 -0.05 0.01 -0.08 -0.04 7.44 7.27 1bj1H1 TRP 50 HZ3 0.04 -0.10 -0.12 -0.04 7.13 6.92 1bj1H1 TRP 50 HH2 -0.04 -0.02 -0.06 -0.04 7.19 7.03 1bj1H1 ILE 51 H 0.00 0.64 0.35 -0.55 8.25 8.70 1bj1H1 ILE 51 HA -0.64 0.25 1.00 -0.75 4.18 4.04 1bj1H1 ILE 51 HB -0.08 -0.00 -0.23 -0.04 1.89 1.55 1bj1H1 ILE 51 HG12 -0.06 -0.06 -0.54 -0.04 1.49 0.78 1bj1H1 ILE 51 HG13 -0.15 0.05 -0.53 -0.04 1.21 0.54 1bj1H1 ILE 51 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.83 1bj1H1 ILE 51 HD13 0.08 0.04 -0.31 -0.04 0.88 0.65 1bj1H1 ASN 52 H -0.51 0.72 0.11 -0.55 8.53 8.30 1bj1H1 ASN 52 HA 0.26 0.06 0.61 -0.75 4.76 4.93 1bj1H1 ASN 52 HB2 -0.20 0.16 0.14 -0.04 2.88 2.94 1bj1H1 ASN 52 HB3 -0.10 -0.12 0.26 -0.04 2.79 2.79 1bj1H1 ASN 52 HD21 0.16 0.06 0.00 -0.04 7.03 7.21 1bj1H1 ASN 52 HD22 0.18 0.09 0.03 -0.04 7.74 8.00 1bj1H1 THR 53 H 0.06 0.26 0.08 -0.55 8.28 8.13 1bj1H1 THR 53 HA -0.07 0.08 0.30 -0.75 4.39 3.96 1bj1H1 THR 53 HB -0.63 -0.08 -0.01 -0.04 4.32 3.57 1bj1H1 THR 53 HG23 -0.42 0.02 -0.01 -0.04 1.22 0.77 1bj1H1 TYR 54 H 0.15 -0.11 -0.52 -0.55 8.29 7.26 1bj1H1 TYR 54 HA -0.00 0.22 0.88 -0.75 4.56 4.90 1bj1H1 TYR 54 HB2 -0.00 0.16 0.01 -0.04 3.06 3.18 1bj1H1 TYR 54 HB3 0.02 -0.08 0.01 -0.04 2.98 2.88 1bj1H1 TYR 54 HD2 0.00 0.03 -0.06 -0.04 7.15 7.08 1bj1H1 TYR 54 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.77 1bj1H1 THR 55 H 0.09 -0.06 -0.01 -0.55 8.28 7.75 1bj1H1 THR 55 HA -0.04 0.29 0.97 -0.75 4.39 4.85 1bj1H1 THR 55 HB 0.02 0.05 0.12 -0.04 4.32 4.47 1bj1H1 THR 55 HG23 0.14 0.00 -0.08 -0.04 1.22 1.24 1bj1H1 GLY 56 H -0.00 0.51 0.12 -0.55 8.43 8.51 1bj1H1 GLY 56 HA2 0.00 0.00 0.24 -0.51 4.01 3.75 1bj1H1 GLY 56 HA3 0.00 0.16 0.65 -0.51 4.01 4.31 1bj1H1 GLU 57 H -0.06 -0.07 -0.28 -0.55 8.60 7.65 1bj1H1 GLU 57 HA -0.08 0.20 0.40 -0.75 4.29 4.07 1bj1H1 GLU 57 HB2 -0.13 -0.13 0.12 -0.04 2.09 1.91 1bj1H1 GLU 57 HB3 -0.10 0.11 -0.01 -0.04 1.99 1.95 1bj1H1 GLU 57 HG2 -0.02 0.08 -0.02 -0.04 2.34 2.34 1bj1H1 GLU 57 HG3 -0.02 -0.05 -0.10 -0.04 2.34 2.13 1bj1H1 PRO 58 HA -0.45 0.20 0.92 -0.51 4.44 4.60 1bj1H1 PRO 58 HB2 -0.44 -0.01 -0.01 -0.04 2.28 1.77 1bj1H1 PRO 58 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 1bj1H1 PRO 58 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 1bj1H1 PRO 58 HG3 0.04 0.10 0.13 -0.04 2.03 2.26 1bj1H1 PRO 58 HD2 -0.05 0.03 0.27 -0.04 3.68 3.89 1bj1H1 PRO 58 HD3 -0.04 0.44 0.37 -0.04 3.65 4.38 1bj1H1 THR 59 H -0.53 0.60 0.35 -0.55 8.28 8.16 1bj1H1 THR 59 HA -0.10 0.13 0.84 -0.75 4.39 4.51 1bj1H1 THR 59 HB -0.16 -0.07 0.14 -0.04 4.32 4.18 1bj1H1 THR 59 HG23 0.34 0.00 -0.08 -0.04 1.22 1.43 1bj1H1 TYR 60 H 0.14 0.18 0.13 -0.55 8.29 8.19 1bj1H1 TYR 60 HA -0.06 0.23 1.14 -0.75 4.56 5.11 1bj1H1 TYR 60 HB2 -0.05 -0.07 -0.03 -0.04 3.06 2.87 1bj1H1 TYR 60 HB3 -0.07 0.07 -0.04 -0.04 2.98 2.91 1bj1H1 TYR 60 HD2 -0.33 -0.01 -0.12 -0.04 7.15 6.65 1bj1H1 TYR 60 HE2 -0.73 -0.03 -0.21 -0.04 6.85 5.84 1bj1H1 ALA 61 H 0.14 0.81 0.30 -0.55 8.40 9.10 1bj1H1 ALA 61 HA 0.34 0.03 0.54 -0.75 4.34 4.50 1bj1H1 ALA 61 HB3 0.45 0.00 0.09 -0.04 1.41 1.91 1bj1H1 ALA 62 H 0.14 0.15 0.16 -0.55 8.40 8.31 1bj1H1 ALA 62 HA 0.03 0.08 0.31 -0.75 4.34 4.01 1bj1H1 ALA 62 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1bj1H1 ASP 63 H -0.16 0.09 -0.20 -0.55 8.40 7.58 1bj1H1 ASP 63 HA -0.26 0.08 0.37 -0.75 4.63 4.06 1bj1H1 ASP 63 HB2 -1.21 0.06 -0.06 -0.04 2.71 1.47 1bj1H1 ASP 63 HB3 -0.47 0.03 0.11 -0.04 2.70 2.33 1bj1H1 PHE 64 H -0.13 0.52 -0.46 -0.55 8.34 7.72 1bj1H1 PHE 64 HA -0.47 0.18 0.94 -0.75 4.62 4.51 1bj1H1 PHE 64 HB2 -0.17 0.12 0.09 -0.04 3.15 3.15 1bj1H1 PHE 64 HB3 -0.69 -0.04 0.08 -0.04 3.06 2.37 1bj1H1 PHE 64 HD2 -0.62 0.03 0.01 -0.04 7.28 6.67 1bj1H1 PHE 64 HE2 -0.01 0.06 -0.08 -0.04 7.38 7.31 1bj1H1 PHE 64 HZ 0.03 0.00 -0.12 -0.04 7.32 7.19 1bj1H1 LYS 65 H -0.11 0.29 -0.03 -0.55 8.42 8.02 1bj1H1 LYS 65 HA -0.64 0.06 0.31 -0.75 4.32 3.29 1bj1H1 LYS 65 HB2 -0.08 0.09 0.17 -0.04 1.87 2.00 1bj1H1 LYS 65 HB3 -0.13 0.01 0.03 -0.04 1.79 1.65 1bj1H1 LYS 65 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.38 1bj1H1 LYS 65 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.39 1bj1H1 LYS 65 HD2 -0.15 0.00 -0.05 -0.04 1.69 1.45 1bj1H1 LYS 65 HD3 -0.46 0.08 0.11 -0.04 1.68 1.37 1bj1H1 LYS 65 HE2 0.11 -0.04 0.02 -0.04 2.99 3.04 1bj1H1 LYS 65 HE3 0.00 -0.03 0.02 -0.04 2.99 2.95 1bj1H1 ARG 66 H -0.15 0.08 -0.22 -0.55 8.46 7.62 1bj1H1 ARG 66 HA -0.12 0.09 0.40 -0.75 4.34 3.96 1bj1H1 ARG 66 HB2 -0.08 -0.04 0.06 -0.04 1.90 1.80 1bj1H1 ARG 66 HB3 -0.08 0.01 0.03 -0.04 1.80 1.72 1bj1H1 ARG 66 HG2 -0.04 0.05 -0.23 -0.04 1.67 1.41 1bj1H1 ARG 66 HG3 -0.05 -0.01 0.02 -0.04 1.67 1.59 1bj1H1 ARG 66 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1bj1H1 ARG 66 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.10 1bj1H1 ARG 67 H -0.02 0.09 -0.12 -0.55 8.46 7.85 1bj1H1 ARG 67 HA 0.03 0.22 0.99 -0.75 4.34 4.82 1bj1H1 ARG 67 HB2 0.30 -0.02 0.05 -0.04 1.90 2.18 1bj1H1 ARG 67 HB3 0.19 0.16 0.16 -0.04 1.80 2.27 1bj1H1 ARG 67 HG2 0.03 0.00 -0.16 -0.04 1.67 1.51 1bj1H1 ARG 67 HG3 0.02 -0.15 -0.17 -0.04 1.67 1.33 1bj1H1 ARG 67 HD2 0.09 0.30 0.05 -0.04 3.22 3.62 1bj1H1 ARG 67 HD3 0.04 -0.08 -0.01 -0.04 3.22 3.12 1bj1H1 PHE 68 H 0.07 0.42 -0.00 -0.55 8.34 8.27 1bj1H1 PHE 68 HA -0.15 0.35 1.13 -0.75 4.62 5.20 1bj1H1 PHE 68 HB2 -0.15 0.10 0.05 -0.04 3.15 3.11 1bj1H1 PHE 68 HB3 -0.19 -0.08 -0.02 -0.04 3.06 2.74 1bj1H1 PHE 68 HD2 -0.06 -0.19 -0.53 -0.04 7.28 6.46 1bj1H1 PHE 68 HE2 0.06 0.01 -0.10 -0.04 7.38 7.31 1bj1H1 PHE 68 HZ 0.20 -0.00 -0.08 -0.04 7.32 7.40 1bj1H1 THR 69 H -0.10 0.45 0.26 -0.55 8.28 8.34 1bj1H1 THR 69 HA -0.06 0.15 0.77 -0.75 4.39 4.49 1bj1H1 THR 69 HB -0.06 -0.09 0.06 -0.04 4.32 4.19 1bj1H1 THR 69 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 1bj1H1 PHE 70 H 0.08 0.17 0.11 -0.55 8.34 8.15 1bj1H1 PHE 70 HA -0.06 0.30 0.98 -0.75 4.62 5.09 1bj1H1 PHE 70 HB2 -0.11 -0.03 0.01 -0.04 3.15 2.99 1bj1H1 PHE 70 HB3 0.03 0.02 -0.03 -0.04 3.06 3.04 1bj1H1 PHE 70 HD2 -0.41 0.05 -0.16 -0.04 7.28 6.72 1bj1H1 PHE 70 HE2 -0.40 0.05 -0.14 -0.04 7.38 6.85 1bj1H1 PHE 70 HZ -0.16 -0.05 -0.40 -0.04 7.32 6.67 1bj1H1 SER 71 H 0.25 0.51 0.33 -0.55 8.46 9.01 1bj1H1 SER 71 HA 0.15 0.17 0.60 -0.75 4.49 4.66 1bj1H1 SER 71 HB2 0.13 -0.02 0.12 -0.04 3.95 4.14 1bj1H1 SER 71 HB3 0.10 0.09 -0.24 -0.04 3.93 3.84 1bj1H1 LEU 72 H 0.17 0.28 0.19 -0.55 8.37 8.46 1bj1H1 LEU 72 HA 0.14 0.14 0.63 -0.75 4.35 4.52 1bj1H1 LEU 72 HB2 0.37 0.07 0.11 -0.04 1.64 2.14 1bj1H1 LEU 72 HB3 0.22 0.05 -0.17 -0.04 1.64 1.71 1bj1H1 LEU 72 HG 0.17 -0.08 -0.14 -0.04 1.64 1.54 1bj1H1 LEU 72 HD13 0.13 0.01 -0.14 -0.04 0.93 0.89 1bj1H1 LEU 72 HD23 0.09 0.01 -0.04 -0.04 0.89 0.91 1bj1H1 ASP 73 H -0.02 0.75 0.15 -0.55 8.40 8.74 1bj1H1 ASP 73 HA 0.09 0.16 0.69 -0.75 4.63 4.82 1bj1H1 ASP 73 HB2 0.28 0.09 -0.03 -0.04 2.71 3.00 1bj1H1 ASP 73 HB3 0.03 -0.01 0.14 -0.04 2.70 2.82 1bj1H1 THR 74 H 0.09 0.27 -0.01 -0.55 8.28 8.09 1bj1H1 THR 74 HA 0.05 0.05 0.45 -0.75 4.39 4.19 1bj1H1 THR 74 HB 0.16 0.01 0.11 -0.04 4.32 4.56 1bj1H1 THR 74 HG23 0.25 0.04 0.01 -0.04 1.22 1.47 1bj1H1 SER 75 H 0.01 0.10 -0.25 -0.55 8.46 7.77 1bj1H1 SER 75 HA -0.01 0.11 0.37 -0.75 4.49 4.21 1bj1H1 SER 75 HB2 -0.00 0.04 0.11 -0.04 3.95 4.06 1bj1H1 SER 75 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 1bj1H1 LYS 76 H -0.09 0.28 -0.59 -0.55 8.42 7.46 1bj1H1 LYS 76 HA -0.08 0.20 0.80 -0.75 4.32 4.49 1bj1H1 LYS 76 HB2 -0.08 0.00 -0.03 -0.04 1.87 1.73 1bj1H1 LYS 76 HB3 -0.09 0.01 0.07 -0.04 1.79 1.74 1bj1H1 LYS 76 HG2 -0.02 0.07 -0.01 -0.04 1.46 1.46 1bj1H1 LYS 76 HG3 -0.01 -0.09 -0.26 -0.04 1.46 1.06 1bj1H1 LYS 76 HD2 0.06 -0.03 -0.07 -0.04 1.69 1.61 1bj1H1 LYS 76 HD3 0.01 0.02 -0.03 -0.04 1.68 1.63 1bj1H1 LYS 76 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 1bj1H1 LYS 76 HE3 0.04 0.00 -0.05 -0.04 2.99 2.94 1bj1H1 SER 77 H -0.23 0.21 -0.01 -0.55 8.46 7.88 1bj1H1 SER 77 HA -0.97 -0.06 0.39 -0.75 4.49 3.10 1bj1H1 SER 77 HB2 -0.26 0.20 -0.12 -0.04 3.95 3.73 1bj1H1 SER 77 HB3 -0.39 -0.06 0.27 -0.04 3.93 3.70 1bj1H1 THR 78 H -0.60 0.26 -0.06 -0.55 8.28 7.33 1bj1H1 THR 78 HA -0.44 0.36 1.07 -0.75 4.39 4.63 1bj1H1 THR 78 HB -0.36 -0.12 -0.06 -0.04 4.32 3.73 1bj1H1 THR 78 HG23 -0.53 -0.01 -0.23 -0.04 1.22 0.42 1bj1H1 ALA 79 H -0.15 0.54 0.34 -0.55 8.40 8.57 1bj1H1 ALA 79 HA 0.10 0.17 0.96 -0.75 4.34 4.81 1bj1H1 ALA 79 HB3 0.29 0.01 0.05 -0.04 1.41 1.72 1bj1H1 TYR 80 H 0.22 0.63 0.25 -0.55 8.29 8.85 1bj1H1 TYR 80 HA 0.11 0.32 1.11 -0.75 4.56 5.36 1bj1H1 TYR 80 HB2 0.03 -0.10 -0.10 -0.04 3.06 2.85 1bj1H1 TYR 80 HB3 -0.04 0.07 -0.09 -0.04 2.98 2.88 1bj1H1 TYR 80 HD2 0.03 0.06 -0.27 -0.04 7.15 6.92 1bj1H1 TYR 80 HE2 0.00 -0.01 -0.22 -0.04 6.85 6.58 1bj1H1 LEU 81 H -0.20 0.60 0.20 -0.55 8.37 8.42 1bj1H1 LEU 81 HA -0.28 0.22 0.87 -0.75 4.35 4.41 1bj1H1 LEU 81 HB2 -2.25 -0.01 -0.14 -0.04 1.64 -0.80 1bj1H1 LEU 81 HB3 -1.08 -0.06 0.07 -0.04 1.64 0.53 1bj1H1 LEU 81 HG -0.60 -0.00 -0.27 -0.04 1.64 0.72 1bj1H1 LEU 81 HD13 -0.07 0.02 -0.12 -0.04 0.93 0.72 1bj1H1 LEU 81 HD23 -0.38 -0.01 -0.14 -0.04 0.89 0.32 1bj1H1 GLN 82 H -0.14 0.62 0.27 -0.55 8.47 8.66 1bj1H1 GLN 82 HA -0.22 0.22 1.05 -0.75 4.36 4.66 1bj1H1 GLN 82 HB2 -0.12 -0.05 0.02 -0.04 2.15 1.96 1bj1H1 GLN 82 HB3 -0.11 0.02 0.18 -0.04 2.02 2.07 1bj1H1 GLN 82 HG2 -0.11 -0.03 -0.09 -0.04 2.40 2.13 1bj1H1 GLN 82 HG3 -0.15 0.04 -0.30 -0.04 2.39 1.95 1bj1H1 GLN 82 HE21 -0.12 -0.08 -0.14 -0.04 6.97 6.59 1bj1H1 GLN 82 HE22 -0.13 0.04 -0.17 -0.04 7.69 7.39 1bj1H1 MET 83 H -0.31 0.67 0.39 -0.55 8.47 8.67 1bj1H1 MET 83 HA -0.57 0.26 0.99 -0.75 4.52 4.44 1bj1H1 MET 83 HB2 -0.42 -0.05 0.08 -0.04 2.15 1.73 1bj1H1 MET 83 HB3 -0.63 0.03 -0.07 -0.04 2.03 1.32 1bj1H1 MET 83 HG2 -1.65 -0.00 -0.15 -0.04 2.63 0.78 1bj1H1 MET 83 HG3 -0.74 -0.07 -0.45 -0.04 2.56 1.26 1bj1H1 MET 83 HE3 -0.48 0.01 -0.11 -0.04 2.10 1.48 1bj1H1 ASN 84 H -0.11 0.60 0.27 -0.55 8.53 8.75 1bj1H1 ASN 84 HA -0.08 0.13 0.92 -0.75 4.76 4.98 1bj1H1 ASN 84 HB2 -0.03 0.08 0.07 -0.04 2.88 2.95 1bj1H1 ASN 84 HB3 -0.04 -0.05 0.05 -0.04 2.79 2.70 1bj1H1 ASN 84 HD21 -0.08 -0.06 -0.19 -0.04 7.03 6.66 1bj1H1 ASN 84 HD22 -0.06 0.13 -0.11 -0.04 7.74 7.66 1bj1H1 SER 85 H -0.03 0.20 -0.01 -0.55 8.46 8.08 1bj1H1 SER 85 HA -0.00 0.06 0.27 -0.75 4.49 4.07 1bj1H1 SER 85 HB2 0.03 0.13 -0.09 -0.04 3.95 3.97 1bj1H1 SER 85 HB3 0.02 -0.06 0.15 -0.04 3.93 4.00 1bj1H1 LEU 86 H -0.01 0.47 -0.19 -0.55 8.37 8.09 1bj1H1 LEU 86 HA 0.07 0.09 0.36 -0.75 4.35 4.11 1bj1H1 LEU 86 HB2 -0.00 -0.01 -0.07 -0.04 1.64 1.52 1bj1H1 LEU 86 HB3 0.03 -0.00 -0.14 -0.04 1.64 1.49 1bj1H1 LEU 86 HG -0.07 0.08 -0.31 -0.04 1.64 1.30 1bj1H1 LEU 86 HD13 -0.10 -0.01 -0.29 -0.04 0.93 0.49 1bj1H1 LEU 86 HD23 -0.05 -0.01 -0.15 -0.04 0.89 0.63 1bj1H1 ARG 87 H 0.09 0.18 0.20 -0.55 8.46 8.38 1bj1H1 ARG 87 HA 0.05 0.18 0.85 -0.75 4.34 4.66 1bj1H1 ARG 87 HB2 0.07 -0.13 -0.03 -0.04 1.90 1.77 1bj1H1 ARG 87 HB3 0.05 -0.02 0.14 -0.04 1.80 1.92 1bj1H1 ARG 87 HG2 0.04 0.08 -0.13 -0.04 1.67 1.62 1bj1H1 ARG 87 HG3 0.07 0.11 -0.03 -0.04 1.67 1.77 1bj1H1 ARG 87 HD2 0.05 -0.06 -0.01 -0.04 3.22 3.17 1bj1H1 ARG 87 HD3 0.03 -0.02 0.00 -0.04 3.22 3.19 1bj1H1 ALA 88 H 0.06 0.18 0.17 -0.55 8.40 8.26 1bj1H1 ALA 88 HA 0.08 0.18 0.38 -0.75 4.34 4.22 1bj1H1 ALA 88 HB3 0.06 0.02 0.16 -0.04 1.41 1.61 1bj1H1 GLU 89 H 0.08 0.04 -0.25 -0.55 8.60 7.92 1bj1H1 GLU 89 HA 0.08 0.15 0.48 -0.75 4.29 4.25 1bj1H1 GLU 89 HB2 0.08 0.05 0.08 -0.04 2.09 2.26 1bj1H1 GLU 89 HB3 0.06 -0.02 0.07 -0.04 1.99 2.07 1bj1H1 GLU 89 HG2 0.09 -0.08 -0.12 -0.04 2.34 2.20 1bj1H1 GLU 89 HG3 0.08 0.05 -0.12 -0.04 2.34 2.31 1bj1H1 ASP 90 H 0.12 0.37 -0.37 -0.55 8.40 7.98 1bj1H1 ASP 90 HA 0.25 0.11 0.56 -0.75 4.63 4.79 1bj1H1 ASP 90 HB2 0.15 0.16 0.08 -0.04 2.71 3.06 1bj1H1 ASP 90 HB3 0.25 0.00 0.02 -0.04 2.70 2.93 1bj1H1 THR 91 H 0.12 0.27 -0.31 -0.55 8.28 7.81 1bj1H1 THR 91 HA 0.14 0.22 0.53 -0.75 4.39 4.53 1bj1H1 THR 91 HB 0.09 0.11 0.25 -0.04 4.32 4.73 1bj1H1 THR 91 HG23 0.08 -0.01 -0.03 -0.04 1.22 1.21 1bj1H1 ALA 92 H 0.18 0.45 0.41 -0.55 8.40 8.89 1bj1H1 ALA 92 HA 0.02 0.03 0.49 -0.75 4.34 4.13 1bj1H1 ALA 92 HB3 -0.17 0.02 -0.38 -0.04 1.41 0.85 1bj1H1 VAL 93 H -0.06 0.49 0.17 -0.55 8.24 8.30 1bj1H1 VAL 93 HA -0.02 0.15 0.58 -0.75 4.13 4.08 1bj1H1 VAL 93 HB -0.09 0.05 0.13 -0.04 2.12 2.17 1bj1H1 VAL 93 HG13 -0.54 -0.01 -0.30 -0.04 0.97 0.07 1bj1H1 VAL 93 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 1bj1H1 TYR 94 H 0.14 0.67 0.34 -0.55 8.29 8.89 1bj1H1 TYR 94 HA 0.08 0.21 1.03 -0.75 4.56 5.13 1bj1H1 TYR 94 HB2 0.05 -0.00 0.14 -0.04 3.06 3.21 1bj1H1 TYR 94 HB3 0.21 -0.01 -0.04 -0.04 2.98 3.10 1bj1H1 TYR 94 HD2 0.05 0.05 -0.09 -0.04 7.15 7.12 1bj1H1 TYR 94 HE2 0.10 0.04 -0.04 -0.04 6.85 6.91 1bj1H1 TYR 95 H 0.34 0.91 0.41 -0.55 8.29 9.40 1bj1H1 TYR 95 HA 0.18 0.07 0.99 -0.75 4.56 5.04 1bj1H1 TYR 95 HB2 0.27 -0.02 -0.01 -0.04 3.06 3.26 1bj1H1 TYR 95 HB3 0.35 0.05 -0.07 -0.04 2.98 3.26 1bj1H1 TYR 95 HD2 0.22 0.02 -0.24 -0.04 7.15 7.12 1bj1H1 TYR 95 HE2 0.05 0.09 -0.25 -0.04 6.85 6.70 1bj1H1 CYS 96 H 0.03 0.10 0.24 -0.55 8.50 8.33 1bj1H1 CYS 96 HA -0.85 0.44 1.03 -0.75 4.58 4.44 1bj1H1 CYS 96 HB2 -0.96 0.04 0.05 -0.04 2.97 2.06 1bj1H1 CYS 96 HB3 -1.82 0.02 -0.08 -0.04 2.97 1.05 1bj1H1 ALA 97 H -0.62 0.50 0.27 -0.55 8.40 8.00 1bj1H1 ALA 97 HA -0.42 0.31 0.80 -0.75 4.34 4.27 1bj1H1 ALA 97 HB3 -1.22 -0.01 -0.13 -0.04 1.41 0.01 1bj1H1 LYS 98 H -0.24 0.38 0.24 -0.55 8.42 8.24 1bj1H1 LYS 98 HA -0.19 0.21 0.92 -0.75 4.32 4.49 1bj1H1 LYS 98 HB2 -0.14 0.13 0.07 -0.04 1.87 1.89 1bj1H1 LYS 98 HB3 -0.10 -0.04 0.04 -0.04 1.79 1.65 1bj1H1 LYS 98 HG2 -0.20 0.03 0.09 -0.04 1.46 1.34 1bj1H1 LYS 98 HG3 -0.24 -0.13 -0.03 -0.04 1.46 1.02 1bj1H1 LYS 98 HD2 -0.83 -0.01 -0.08 -0.04 1.69 0.73 1bj1H1 LYS 98 HD3 -0.56 -0.03 -0.08 -0.04 1.68 0.97 1bj1H1 LYS 98 HE2 -0.55 0.20 -0.12 -0.04 2.99 2.48 1bj1H1 LYS 98 HE3 -0.82 0.01 -0.06 -0.04 2.99 2.08 1bj1H1 TYR 99 H 0.07 0.49 0.22 -0.55 8.29 8.52 1bj1H1 TYR 99 HA -0.04 0.20 0.65 -0.75 4.56 4.62 1bj1H1 TYR 99 HB2 0.10 -0.13 0.18 -0.04 3.06 3.16 1bj1H1 TYR 99 HB3 0.15 0.11 0.07 -0.04 2.98 3.27 1bj1H1 TYR 99 HD2 -0.06 0.08 0.02 -0.04 7.15 7.16 1bj1H1 TYR 99 HE2 -0.74 -0.01 -0.18 -0.04 6.85 5.87 1bj1H1 PRO 100 HA -0.15 0.10 0.58 -0.51 4.44 4.46 1bj1H1 PRO 100 HB2 -0.16 0.16 0.02 -0.04 2.28 2.26 1bj1H1 PRO 100 HB3 -0.46 -0.02 0.04 -0.04 2.02 1.54 1bj1H1 PRO 100 HG2 -0.31 -0.01 -0.00 -0.04 2.03 1.67 1bj1H1 PRO 100 HG3 -1.38 -0.01 0.08 -0.04 2.03 0.69 1bj1H1 PRO 100 HD2 -0.00 0.01 0.30 -0.04 3.68 3.95 1bj1H1 PRO 100 HD3 -0.26 0.47 0.34 -0.04 3.65 4.16 1bj1H1 HIS 101 H 0.07 0.11 0.16 -0.55 8.41 8.21 1bj1H1 HIS 101 HA 0.19 0.07 0.59 -0.75 4.63 4.72 1bj1H1 HIS 101 HB2 0.02 -0.01 0.12 -0.04 3.26 3.36 1bj1H1 HIS 101 HB3 -0.04 -0.01 0.13 -0.04 3.20 3.23 1bj1H1 HIS 101 HD2 -0.97 0.09 -0.24 -0.04 6.97 5.80 1bj1H1 HIS 101 HE1 -0.10 -0.03 0.02 -0.04 7.75 7.59 1bj1H1 TYR 102 H -0.43 0.11 0.13 -0.55 8.29 7.55 1bj1H1 TYR 102 HA -0.04 0.25 1.01 -0.75 4.56 5.02 1bj1H1 TYR 102 HB2 -0.16 0.33 0.11 -0.04 3.06 3.30 1bj1H1 TYR 102 HB3 -0.25 -0.03 -0.02 -0.04 2.98 2.64 1bj1H1 TYR 102 HD2 -0.20 -0.02 -0.38 -0.04 7.15 6.52 1bj1H1 TYR 102 HE2 -0.17 0.03 -0.10 -0.04 6.85 6.57 1bj1H1 TYR 103 H 0.27 0.31 0.05 -0.55 8.29 8.37 1bj1H1 TYR 103 HA -0.07 0.11 0.76 -0.75 4.56 4.61 1bj1H1 TYR 103 HB2 0.06 -0.01 0.14 -0.04 3.06 3.21 1bj1H1 TYR 103 HB3 0.03 -0.00 0.04 -0.04 2.98 3.00 1bj1H1 TYR 103 HD2 0.04 -0.02 -0.07 -0.04 7.15 7.06 1bj1H1 TYR 103 HE2 0.01 0.00 -0.06 -0.04 6.85 6.76 1bj1H1 GLY 104 H 0.14 0.19 -0.01 -0.55 8.43 8.21 1bj1H1 GLY 104 HA2 0.11 0.01 0.39 -0.51 4.01 4.02 1bj1H1 GLY 104 HA3 0.11 0.12 0.64 -0.51 4.01 4.37 1bj1H1 SER 105 H 0.10 0.40 0.07 -0.55 8.46 8.48 1bj1H1 SER 105 HA -0.25 0.19 0.82 -0.75 4.49 4.50 1bj1H1 SER 105 HB2 -0.32 0.02 0.06 -0.04 3.95 3.67 1bj1H1 SER 105 HB3 -0.09 0.00 -0.02 -0.04 3.93 3.78 1bj1H1 SER 106 H -0.60 0.16 0.12 -0.55 8.46 7.59 1bj1H1 SER 106 HA -0.73 0.17 0.89 -0.75 4.49 4.07 1bj1H1 SER 106 HB2 -0.79 -0.02 0.10 -0.04 3.95 3.21 1bj1H1 SER 106 HB3 -1.77 0.02 -0.13 -0.04 3.93 2.00 1bj1H1 HIS 107 H -0.65 0.32 0.12 -0.55 8.41 7.66 1bj1H1 HIS 107 HA -0.54 0.11 0.82 -0.75 4.63 4.26 1bj1H1 HIS 107 HB2 -0.00 0.02 0.04 -0.04 3.26 3.28 1bj1H1 HIS 107 HB3 -0.05 0.01 -0.06 -0.04 3.20 3.07 1bj1H1 HIS 107 HD2 -0.04 0.05 -0.18 -0.04 6.97 6.76 1bj1H1 HIS 107 HE1 -0.11 -0.01 -0.06 -0.04 7.75 7.52 1bj1H1 TRP 108 H -0.29 0.17 0.04 -0.55 7.97 7.34 1bj1H1 TRP 108 HA -0.35 0.22 0.80 -0.75 4.62 4.54 1bj1H1 TRP 108 HB2 -0.23 -0.00 0.17 -0.04 3.23 3.13 1bj1H1 TRP 108 HB3 -0.26 0.03 0.03 -0.04 3.23 2.99 1bj1H1 TRP 108 HD1 -0.22 0.01 -0.00 -0.04 7.22 6.97 1bj1H1 TRP 108 HE1 -0.24 0.01 -0.05 -0.04 10.20 9.88 1bj1H1 TRP 108 HE3 -1.31 0.09 -0.08 -0.04 7.59 6.25 1bj1H1 TRP 108 HZ2 -0.30 0.00 -0.06 -0.04 7.44 7.04 1bj1H1 TRP 108 HZ3 -0.65 0.03 -0.04 -0.04 7.13 6.43 1bj1H1 TRP 108 HH2 -0.36 0.01 -0.05 -0.04 7.19 6.74 1bj1H1 TYR 109 H -0.14 0.38 0.08 -0.55 8.29 8.06 1bj1H1 TYR 109 HA -0.49 0.15 0.74 -0.75 4.56 4.20 1bj1H1 TYR 109 HB2 -0.10 0.02 0.04 -0.04 3.06 2.99 1bj1H1 TYR 109 HB3 -0.11 -0.03 -0.09 -0.04 2.98 2.72 1bj1H1 TYR 109 HD2 0.01 0.03 -0.31 -0.04 7.15 6.83 1bj1H1 TYR 109 HE2 0.04 -0.00 -0.07 -0.04 6.85 6.77 1bj1H1 PHE 110 H -0.16 0.16 0.05 -0.55 8.34 7.83 1bj1H1 PHE 110 HA -0.16 0.22 0.68 -0.75 4.62 4.61 1bj1H1 PHE 110 HB2 -0.28 0.00 0.01 -0.04 3.15 2.84 1bj1H1 PHE 110 HB3 -0.79 0.01 -0.14 -0.04 3.06 2.10 1bj1H1 PHE 110 HD2 -0.09 0.06 -0.21 -0.04 7.28 6.99 1bj1H1 PHE 110 HE2 -0.01 -0.01 -0.15 -0.04 7.38 7.17 1bj1H1 PHE 110 HZ -0.33 -0.02 -0.10 -0.04 7.32 6.84 1bj1H1 ASP 111 H -0.03 0.51 0.13 -0.55 8.40 8.46 1bj1H1 ASP 111 HA 0.33 0.36 1.48 -0.75 4.63 6.05 1bj1H1 ASP 111 HB2 0.23 -0.01 0.02 -0.04 2.71 2.92 1bj1H1 ASP 111 HB3 0.17 -0.03 -0.15 -0.04 2.70 2.64 1bj1H1 VAL 112 H -0.07 0.17 0.13 -0.55 8.24 7.92 1bj1H1 VAL 112 HA 0.18 0.24 0.97 -0.75 4.13 4.77 1bj1H1 VAL 112 HB -0.09 -0.10 0.05 -0.04 2.12 1.93 1bj1H1 VAL 112 HG13 0.05 0.03 -0.12 -0.04 0.97 0.89 1bj1H1 VAL 112 HG23 -0.05 0.00 -0.12 -0.04 0.95 0.74 1bj1H1 TRP 113 H 0.37 0.23 0.13 -0.55 7.97 8.15 1bj1H1 TRP 113 HA -0.05 0.21 1.14 -0.75 4.62 5.16 1bj1H1 TRP 113 HB2 -0.04 0.03 0.03 -0.04 3.23 3.21 1bj1H1 TRP 113 HB3 -0.06 0.04 0.09 -0.04 3.23 3.27 1bj1H1 TRP 113 HD1 0.01 -0.01 -0.49 -0.04 7.22 6.69 1bj1H1 TRP 113 HE1 0.10 0.19 -0.16 -0.04 10.20 10.29 1bj1H1 TRP 113 HE3 -0.40 0.01 -0.13 -0.04 7.59 7.03 1bj1H1 TRP 113 HZ2 0.23 -0.01 -0.07 -0.04 7.44 7.54 1bj1H1 TRP 113 HZ3 -0.28 -0.03 -0.17 -0.04 7.13 6.61 1bj1H1 TRP 113 HH2 0.02 -0.04 -0.12 -0.04 7.19 7.01 1bj1H1 GLY 114 H 0.21 0.34 0.30 -0.55 8.43 8.74 1bj1H1 GLY 114 HA2 0.12 0.38 0.68 -0.51 4.01 4.68 1bj1H1 GLY 114 HA3 0.12 -0.13 0.37 -0.51 4.01 3.85 1bj1H1 GLN 115 H 0.11 0.10 0.25 -0.55 8.47 8.39 1bj1H1 GLN 115 HA 0.16 0.17 0.65 -0.75 4.36 4.58 1bj1H1 GLN 115 HB2 0.06 0.12 0.01 -0.04 2.15 2.30 1bj1H1 GLN 115 HB3 0.07 0.01 0.16 -0.04 2.02 2.22 1bj1H1 GLN 115 HG2 0.04 0.02 0.10 -0.04 2.40 2.52 1bj1H1 GLN 115 HG3 0.07 0.05 0.20 -0.04 2.39 2.66 1bj1H1 GLN 115 HE21 0.04 0.16 0.08 -0.04 6.97 7.21 1bj1H1 GLN 115 HE22 0.03 0.03 0.04 -0.04 7.69 7.75 1bj1H1 GLY 116 H 0.13 -0.14 -0.20 -0.55 8.43 7.68 1bj1H1 GLY 116 HA2 -0.21 0.21 0.31 -0.51 4.01 3.81 1bj1H1 GLY 116 HA3 -0.43 0.12 0.36 -0.51 4.01 3.54 1bj1H1 THR 117 H -0.03 0.45 0.26 -0.55 8.28 8.41 1bj1H1 THR 117 HA -0.01 0.21 0.82 -0.75 4.39 4.65 1bj1H1 THR 117 HB 0.02 0.05 -0.16 -0.04 4.32 4.19 1bj1H1 THR 117 HG23 0.02 -0.03 -0.10 -0.04 1.22 1.06 1bj1H1 LEU 118 H -0.01 0.17 0.12 -0.55 8.37 8.11 1bj1H1 LEU 118 HA 0.04 0.17 0.57 -0.75 4.35 4.37 1bj1H1 LEU 118 HB2 -0.02 -0.01 0.03 -0.04 1.64 1.60 1bj1H1 LEU 118 HB3 -0.02 0.03 0.01 -0.04 1.64 1.63 1bj1H1 LEU 118 HG -0.01 -0.02 -0.13 -0.04 1.64 1.45 1bj1H1 LEU 118 HD13 -0.05 -0.01 -0.26 -0.04 0.93 0.58 1bj1H1 LEU 118 HD23 0.03 0.00 -0.31 -0.04 0.89 0.57 1bj1H1 VAL 119 H 0.14 0.66 0.30 -0.55 8.24 8.79 1bj1H1 VAL 119 HA 0.00 0.11 0.93 -0.75 4.13 4.43 1bj1H1 VAL 119 HB 0.22 0.07 0.22 -0.04 2.12 2.58 1bj1H1 VAL 119 HG13 -0.04 0.00 -0.26 -0.04 0.97 0.63 1bj1H1 VAL 119 HG23 -0.14 0.00 -0.14 -0.04 0.95 0.63 1bj1H1 THR 120 H 0.00 0.47 -0.02 -0.55 8.28 8.18 1bj1H1 THR 120 HA 0.06 0.12 1.01 -0.75 4.39 4.82 1bj1H1 THR 120 HB 0.03 0.01 0.01 -0.04 4.32 4.33 1bj1H1 THR 120 HG23 -0.07 -0.03 -0.19 -0.04 1.22 0.90 1bj1H1 VAL 121 H 0.08 0.16 0.04 -0.55 8.24 7.97 1bj1H1 VAL 121 HA 0.05 0.38 0.74 -0.75 4.13 4.56 1bj1H1 VAL 121 HB 0.07 -0.11 -0.11 -0.04 2.12 1.94 1bj1H1 VAL 121 HG13 0.05 -0.02 -0.60 -0.04 0.97 0.36 1bj1H1 VAL 121 HG23 0.07 0.04 -0.25 -0.04 0.95 0.76 1bj1H1 SER 122 H 0.09 0.74 0.26 -0.55 8.46 9.00 1bj1H1 SER 122 HA 0.09 0.04 0.73 -0.75 4.49 4.59 1bj1H1 SER 122 HB2 0.22 0.08 -0.17 -0.04 3.95 4.03 1bj1H1 SER 122 HB3 0.30 0.04 -0.17 -0.04 3.93 4.06 1bj1H1 SER 123 H 0.04 0.10 0.18 -0.55 8.46 8.24 1bj1H1 SER 123 HA 0.04 0.16 0.69 -0.75 4.49 4.63 1bj1H1 SER 123 HB2 0.01 0.03 0.12 -0.04 3.95 4.06 1bj1H1 SER 123 HB3 0.02 0.00 0.13 -0.04 3.93 4.05 1bj1H1 ALA 124 H 0.02 -0.09 -0.19 -0.55 8.40 7.60 1bj1H1 ALA 124 HA -0.08 0.03 0.29 -0.75 4.34 3.82 1bj1H1 ALA 124 HB3 -0.39 0.01 0.03 -0.04 1.41 1.01 1bj1H1 SER 125 H -0.06 0.08 0.11 -0.55 8.46 8.04 1bj1H1 SER 125 HA 0.09 0.18 0.80 -0.75 4.49 4.81 1bj1H1 SER 125 HB2 0.03 -0.02 0.02 -0.04 3.95 3.94 1bj1H1 SER 125 HB3 0.06 0.08 0.06 -0.04 3.93 4.09 1bj1H1 THR 126 H 0.12 0.08 0.12 -0.55 8.28 8.06 1bj1H1 THR 126 HA 0.29 0.20 0.38 -0.75 4.39 4.50 1bj1H1 THR 126 HB 0.10 -0.05 0.10 -0.04 4.32 4.42 1bj1H1 THR 126 HG23 0.13 0.04 -0.18 -0.04 1.22 1.17 1bj1H1 LYS 127 H 0.29 0.69 0.31 -0.55 8.42 9.15 1bj1H1 LYS 127 HA 0.12 0.04 0.63 -0.75 4.32 4.36 1bj1H1 LYS 127 HB2 0.10 0.07 -0.14 -0.04 1.87 1.87 1bj1H1 LYS 127 HB3 0.17 -0.09 -0.05 -0.04 1.79 1.79 1bj1H1 LYS 127 HG2 0.09 0.23 -0.11 -0.04 1.46 1.63 1bj1H1 LYS 127 HG3 0.07 -0.04 0.10 -0.04 1.46 1.55 1bj1H1 LYS 127 HD2 0.04 -0.06 -0.03 -0.04 1.69 1.61 1bj1H1 LYS 127 HD3 0.05 -0.08 -0.10 -0.04 1.68 1.50 1bj1H1 LYS 127 HE2 0.04 -0.05 0.02 -0.04 2.99 2.96 1bj1H1 LYS 127 HE3 0.03 -0.12 -0.01 -0.04 2.99 2.85 1bj1H1 GLY 128 H 0.09 0.12 0.12 -0.55 8.43 8.22 1bj1H1 GLY 128 HA2 0.09 0.03 0.59 -0.51 4.01 4.21 1bj1H1 GLY 128 HA3 0.08 0.03 0.27 -0.51 4.01 3.88 1bj1H1 PRO 129 HA 0.02 0.37 0.29 -0.51 4.44 4.61 1bj1H1 PRO 129 HB2 -0.12 -0.00 -0.20 -0.04 2.28 1.93 1bj1H1 PRO 129 HB3 -0.15 -0.03 -0.22 -0.04 2.02 1.58 1bj1H1 PRO 129 HG2 -0.12 0.01 -0.15 -0.04 2.03 1.72 1bj1H1 PRO 129 HG3 -0.27 -0.02 -0.13 -0.04 2.03 1.58 1bj1H1 PRO 129 HD2 -0.04 0.05 0.13 -0.04 3.68 3.78 1bj1H1 PRO 129 HD3 -0.45 0.11 0.13 -0.04 3.65 3.40 1bj1H1 SER 130 H -0.09 0.56 0.30 -0.55 8.46 8.68 1bj1H1 SER 130 HA -0.21 0.12 0.76 -0.75 4.49 4.40 1bj1H1 SER 130 HB2 -0.20 -0.01 0.13 -0.04 3.95 3.83 1bj1H1 SER 130 HB3 -0.73 -0.02 -0.04 -0.04 3.93 3.10 1bj1H1 VAL 131 H -0.36 0.20 0.12 -0.55 8.24 7.65 1bj1H1 VAL 131 HA -0.29 0.31 1.07 -0.75 4.13 4.46 1bj1H1 VAL 131 HB -0.14 -0.02 0.03 -0.04 2.12 1.95 1bj1H1 VAL 131 HG13 -0.10 -0.01 -0.21 -0.04 0.97 0.61 1bj1H1 VAL 131 HG23 -0.14 0.00 -0.26 -0.04 0.95 0.50 1bj1H1 PHE 132 H -0.06 0.64 0.35 -0.55 8.34 8.72 1bj1H1 PHE 132 HA 0.02 0.22 0.99 -0.75 4.62 5.10 1bj1H1 PHE 132 HB2 0.04 -0.07 0.09 -0.04 3.15 3.17 1bj1H1 PHE 132 HB3 0.03 0.08 0.08 -0.04 3.06 3.20 1bj1H1 PHE 132 HD2 0.03 0.03 -0.04 -0.04 7.28 7.26 1bj1H1 PHE 132 HE2 0.02 -0.01 -0.07 -0.04 7.38 7.28 1bj1H1 PHE 132 HZ 0.02 0.00 -0.06 -0.04 7.32 7.24 1bj1H1 PRO 133 HA 0.14 0.17 0.81 -0.51 4.44 5.05 1bj1H1 PRO 133 HB2 0.11 0.00 -0.01 -0.04 2.28 2.34 1bj1H1 PRO 133 HB3 0.11 0.07 0.05 -0.04 2.02 2.21 1bj1H1 PRO 133 HG2 0.10 -0.01 0.16 -0.04 2.03 2.23 1bj1H1 PRO 133 HG3 0.09 0.07 0.12 -0.04 2.03 2.27 1bj1H1 PRO 133 HD2 0.22 0.08 0.28 -0.04 3.68 4.22 1bj1H1 PRO 133 HD3 0.15 0.17 0.15 -0.04 3.65 4.08 1bj1H1 LEU 134 H 0.16 0.76 0.15 -0.55 8.37 8.89 1bj1H1 LEU 134 HA 0.08 0.14 0.72 -0.75 4.35 4.54 1bj1H1 LEU 134 HB2 0.13 -0.14 0.01 -0.04 1.64 1.60 1bj1H1 LEU 134 HB3 0.08 0.05 -0.03 -0.04 1.64 1.69 1bj1H1 LEU 134 HG 0.14 -0.07 -0.39 -0.04 1.64 1.28 1bj1H1 LEU 134 HD13 0.13 -0.00 -0.21 -0.04 0.93 0.80 1bj1H1 LEU 134 HD23 0.08 0.03 -0.13 -0.04 0.89 0.83 1bj1H1 ALA 135 H 0.06 0.18 -0.13 -0.55 8.40 7.96 1bj1H1 ALA 135 HA 0.07 0.09 0.49 -0.75 4.34 4.23 1bj1H1 ALA 135 HB3 0.05 -0.01 0.09 -0.04 1.41 1.50 1bj1H1 PRO 136 HA -0.00 0.21 0.54 -0.51 4.44 4.68 1bj1H1 PRO 136 HB2 0.00 -0.00 -0.04 -0.04 2.28 2.20 1bj1H1 PRO 136 HB3 -0.03 0.06 -0.00 -0.04 2.02 2.01 1bj1H1 PRO 136 HG2 0.04 -0.03 -0.00 -0.04 2.03 1.99 1bj1H1 PRO 136 HG3 0.03 0.09 -0.02 -0.04 2.03 2.09 1bj1H1 PRO 136 HD2 0.06 0.06 -0.12 -0.04 3.68 3.64 1bj1H1 PRO 136 HD3 0.02 0.15 0.09 -0.04 3.65 3.87 1bj1H1 SER 137 H -0.00 0.12 0.15 -0.55 8.46 8.18 1bj1H1 SER 137 HA 0.00 0.01 0.26 -0.75 4.49 4.01 1bj1H1 SER 137 HB2 0.01 0.33 0.41 -0.04 3.95 4.67 1bj1H1 SER 137 HB3 0.01 -0.03 0.12 -0.04 3.93 3.99 1bj1H1 GLY 144 HA2 -0.00 -0.01 0.19 -0.51 4.01 3.68 1bj1H1 GLY 144 HA3 -0.00 -0.01 0.26 -0.51 4.01 3.74 1bj1H1 THR 145 H -0.01 0.16 0.12 -0.55 8.28 8.00 1bj1H1 THR 145 HA -0.02 0.21 0.99 -0.75 4.39 4.82 1bj1H1 THR 145 HB -0.01 -0.05 0.08 -0.04 4.32 4.30 1bj1H1 THR 145 HG23 -0.03 0.00 -0.21 -0.04 1.22 0.94 1bj1H1 ALA 146 H -0.05 0.66 0.31 -0.55 8.40 8.77 1bj1H1 ALA 146 HA -0.03 0.14 0.87 -0.75 4.34 4.57 1bj1H1 ALA 146 HB3 -0.04 -0.00 0.01 -0.04 1.41 1.34 1bj1H1 ALA 147 H -0.04 0.15 0.23 -0.55 8.40 8.19 1bj1H1 ALA 147 HA -0.11 0.30 1.11 -0.75 4.34 4.88 1bj1H1 ALA 147 HB3 -0.02 -0.01 -0.00 -0.04 1.41 1.34 1bj1H1 LEU 148 H -0.16 0.58 0.40 -0.55 8.37 8.64 1bj1H1 LEU 148 HA -0.01 0.22 0.53 -0.75 4.35 4.34 1bj1H1 LEU 148 HB2 0.01 0.05 0.14 -0.04 1.64 1.80 1bj1H1 LEU 148 HB3 -0.07 0.00 -0.09 -0.04 1.64 1.45 1bj1H1 LEU 148 HG -0.40 0.03 -0.08 -0.04 1.64 1.15 1bj1H1 LEU 148 HD13 -0.30 -0.01 -0.22 -0.04 0.93 0.36 1bj1H1 LEU 148 HD23 -0.38 -0.00 -0.17 -0.04 0.89 0.30 1bj1H1 GLY 149 H 0.15 0.59 0.34 -0.55 8.43 8.96 1bj1H1 GLY 149 HA2 0.54 0.00 0.33 -0.51 4.01 4.37 1bj1H1 GLY 149 HA3 0.27 0.17 0.74 -0.51 4.01 4.68 1bj1H1 CYS 150 H 0.36 0.60 0.38 -0.55 8.50 9.29 1bj1H1 CYS 150 HA 0.17 0.12 0.70 -0.75 4.58 4.81 1bj1H1 CYS 150 HB2 0.03 0.11 0.03 -0.04 2.97 3.10 1bj1H1 CYS 150 HB3 0.08 0.03 -0.11 -0.04 2.97 2.93 1bj1H1 LEU 151 H 0.15 0.61 0.25 -0.55 8.37 8.83 1bj1H1 LEU 151 HA 0.13 0.19 0.97 -0.75 4.35 4.88 1bj1H1 LEU 151 HB2 0.15 -0.01 -0.01 -0.04 1.64 1.73 1bj1H1 LEU 151 HB3 0.25 -0.03 0.16 -0.04 1.64 1.98 1bj1H1 LEU 151 HG 0.21 -0.03 -0.25 -0.04 1.64 1.53 1bj1H1 LEU 151 HD13 0.11 0.06 -0.10 -0.04 0.93 0.96 1bj1H1 LEU 151 HD23 0.17 -0.01 -0.07 -0.04 0.89 0.94 1bj1H1 VAL 152 H 0.10 0.69 0.28 -0.55 8.24 8.75 1bj1H1 VAL 152 HA -0.06 0.23 0.84 -0.75 4.13 4.39 1bj1H1 VAL 152 HB 0.05 -0.05 0.12 -0.04 2.12 2.20 1bj1H1 VAL 152 HG13 -0.14 -0.00 -0.20 -0.04 0.97 0.59 1bj1H1 VAL 152 HG23 -0.04 0.01 -0.22 -0.04 0.95 0.66 1bj1H1 LYS 153 H -0.05 0.69 0.28 -0.55 8.42 8.79 1bj1H1 LYS 153 HA 0.16 0.14 1.27 -0.75 4.32 5.13 1bj1H1 LYS 153 HB2 0.15 0.06 0.04 -0.04 1.87 2.09 1bj1H1 LYS 153 HB3 0.14 0.02 -0.11 -0.04 1.79 1.80 1bj1H1 LYS 153 HG2 0.13 -0.02 -0.05 -0.04 1.46 1.48 1bj1H1 LYS 153 HG3 0.21 -0.01 -0.22 -0.04 1.46 1.41 1bj1H1 LYS 153 HD2 0.13 -0.01 -0.07 -0.04 1.69 1.69 1bj1H1 LYS 153 HD3 0.25 0.02 -0.07 -0.04 1.68 1.84 1bj1H1 LYS 153 HE2 0.13 0.03 -0.06 -0.04 2.99 3.05 1bj1H1 LYS 153 HE3 0.09 -0.02 -0.01 -0.04 2.99 3.00 1bj1H1 ASP 154 H 0.07 0.20 0.25 -0.55 8.40 8.38 1bj1H1 ASP 154 HA 0.01 0.06 0.37 -0.75 4.63 4.31 1bj1H1 ASP 154 HB2 0.06 0.10 0.06 -0.04 2.71 2.90 1bj1H1 ASP 154 HB3 0.04 0.01 0.07 -0.04 2.70 2.78 1bj1H1 TYR 155 H -0.17 0.21 0.07 -0.55 8.29 7.84 1bj1H1 TYR 155 HA -0.01 0.37 0.76 -0.75 4.56 4.93 1bj1H1 TYR 155 HB2 -0.62 0.12 0.01 -0.04 3.06 2.53 1bj1H1 TYR 155 HB3 -0.24 -0.04 -0.39 -0.04 2.98 2.27 1bj1H1 TYR 155 HD2 -0.10 0.14 -0.43 -0.04 7.15 6.72 1bj1H1 TYR 155 HE2 -0.05 -0.02 -0.23 -0.04 6.85 6.50 1bj1H1 PHE 156 H 0.28 0.70 0.29 -0.55 8.34 9.06 1bj1H1 PHE 156 HA 0.25 -0.06 0.51 -0.75 4.62 4.57 1bj1H1 PHE 156 HB2 0.06 0.04 -0.24 -0.04 3.15 2.97 1bj1H1 PHE 156 HB3 0.10 0.12 0.01 -0.04 3.06 3.25 1bj1H1 PHE 156 HD2 0.11 0.09 -0.16 -0.04 7.28 7.28 1bj1H1 PHE 156 HE2 0.11 -0.00 -0.14 -0.04 7.38 7.31 1bj1H1 PHE 156 HZ 0.09 -0.06 -0.08 -0.04 7.32 7.23 1bj1H1 PRO 157 HA -1.12 0.06 0.28 -0.51 4.44 3.15 1bj1H1 PRO 157 HB2 -0.38 -0.01 0.13 -0.04 2.28 1.98 1bj1H1 PRO 157 HB3 -0.90 0.02 0.04 -0.04 2.02 1.14 1bj1H1 PRO 157 HG2 -0.13 0.22 -0.11 -0.04 2.03 1.97 1bj1H1 PRO 157 HG3 -0.14 -0.06 0.04 -0.04 2.03 1.83 1bj1H1 PRO 157 HD2 0.02 0.05 0.39 -0.04 3.68 4.11 1bj1H1 PRO 157 HD3 -0.01 0.10 -0.04 -0.04 3.65 3.66 1bj1H1 GLU 158 H -0.31 0.08 0.06 -0.55 8.60 7.88 1bj1H1 GLU 158 HA 0.07 0.07 0.58 -0.75 4.29 4.26 1bj1H1 GLU 158 HB2 -0.20 -0.00 -0.00 -0.04 2.09 1.85 1bj1H1 GLU 158 HB3 -0.13 0.00 0.04 -0.04 1.99 1.86 1bj1H1 GLU 158 HG2 -0.94 -0.00 -0.08 -0.04 2.34 1.28 1bj1H1 GLU 158 HG3 -0.82 0.02 -0.01 -0.04 2.34 1.49 1bj1H1 PRO 159 HA 0.02 -0.02 0.38 -0.51 4.44 4.31 1bj1H1 PRO 159 HB2 -0.02 0.15 0.03 -0.04 2.28 2.41 1bj1H1 PRO 159 HB3 -0.03 -0.01 0.04 -0.04 2.02 1.98 1bj1H1 PRO 159 HG2 -0.04 0.02 -0.02 -0.04 2.03 1.95 1bj1H1 PRO 159 HG3 -0.03 0.02 0.04 -0.04 2.03 2.02 1bj1H1 PRO 159 HD2 -0.07 0.04 0.26 -0.04 3.68 3.87 1bj1H1 PRO 159 HD3 -0.05 0.11 0.26 -0.04 3.65 3.94 1bj1H1 VAL 160 H -0.02 0.14 0.19 -0.55 8.24 7.99 1bj1H1 VAL 160 HA -0.09 0.27 0.97 -0.75 4.13 4.53 1bj1H1 VAL 160 HB -0.40 -0.08 0.03 -0.04 2.12 1.63 1bj1H1 VAL 160 HG13 -0.17 -0.01 -0.26 -0.04 0.97 0.48 1bj1H1 VAL 160 HG23 -0.72 0.02 -0.10 -0.04 0.95 0.11 1bj1H1 THR 161 H -0.08 0.57 0.36 -0.55 8.28 8.57 1bj1H1 THR 161 HA -0.03 0.15 0.89 -0.75 4.39 4.64 1bj1H1 THR 161 HB -0.05 0.02 0.20 -0.04 4.32 4.45 1bj1H1 THR 161 HG23 -0.04 0.00 -0.19 -0.04 1.22 0.95 1bj1H1 VAL 162 H -0.03 0.26 0.16 -0.55 8.24 8.09 1bj1H1 VAL 162 HA -0.13 0.38 1.02 -0.75 4.13 4.66 1bj1H1 VAL 162 HB -0.00 -0.02 0.02 -0.04 2.12 2.07 1bj1H1 VAL 162 HG13 -0.23 -0.01 -0.16 -0.04 0.97 0.52 1bj1H1 VAL 162 HG23 -0.06 -0.01 -0.32 -0.04 0.95 0.52 1bj1H1 SER 163 H -0.19 0.52 0.33 -0.55 8.46 8.57 1bj1H1 SER 163 HA 0.04 0.21 0.65 -0.75 4.49 4.64 1bj1H1 SER 163 HB2 0.02 -0.01 0.10 -0.04 3.95 4.03 1bj1H1 SER 163 HB3 -0.02 0.07 -0.08 -0.04 3.93 3.87 1bj1H1 TRP 164 H 0.22 0.31 0.17 -0.55 7.97 8.12 1bj1H1 TRP 164 HA 0.03 0.29 1.14 -0.75 4.62 5.32 1bj1H1 TRP 164 HB2 0.02 0.25 0.15 -0.04 3.23 3.61 1bj1H1 TRP 164 HB3 0.07 -0.01 0.01 -0.04 3.23 3.26 1bj1H1 TRP 164 HD1 -0.01 0.02 -0.24 -0.04 7.22 6.94 1bj1H1 TRP 164 HE1 0.01 -0.04 -0.31 -0.04 10.20 9.82 1bj1H1 TRP 164 HE3 0.12 -0.05 -0.18 -0.04 7.59 7.44 1bj1H1 TRP 164 HZ2 0.03 0.07 -0.15 -0.04 7.44 7.35 1bj1H1 TRP 164 HZ3 0.09 0.02 -0.35 -0.04 7.13 6.85 1bj1H1 TRP 164 HH2 0.03 0.01 -0.26 -0.04 7.19 6.92 1bj1H1 ASN 165 H 0.16 0.76 0.31 -0.55 8.53 9.21 1bj1H1 ASN 165 HA 0.09 0.05 0.38 -0.75 4.76 4.52 1bj1H1 ASN 165 HB2 0.18 -0.00 -0.24 -0.04 2.88 2.78 1bj1H1 ASN 165 HB3 0.08 0.04 0.23 -0.04 2.79 3.10 1bj1H1 ASN 165 HD21 -0.03 0.34 0.15 -0.04 7.03 7.45 1bj1H1 ASN 165 HD22 0.08 -0.04 -0.01 -0.04 7.74 7.73 1bj1H1 SER 166 H 0.01 0.09 -0.26 -0.55 8.46 7.76 1bj1H1 SER 166 HA -0.00 0.03 0.17 -0.75 4.49 3.93 1bj1H1 SER 166 HB2 0.02 0.17 -0.16 -0.04 3.95 3.94 1bj1H1 SER 166 HB3 0.01 0.04 0.16 -0.04 3.93 4.09 1bj1H1 GLY 167 H 0.07 0.40 -0.49 -0.55 8.43 7.87 1bj1H1 GLY 167 HA2 0.06 -0.04 0.28 -0.51 4.01 3.80 1bj1H1 GLY 167 HA3 0.03 0.19 0.75 -0.51 4.01 4.47 1bj1H1 ALA 168 H 0.06 0.47 -0.18 -0.55 8.40 8.20 1bj1H1 ALA 168 HA 0.04 0.07 0.49 -0.75 4.34 4.18 1bj1H1 ALA 168 HB3 0.04 -0.00 0.12 -0.04 1.41 1.53 1bj1H1 LEU 169 H 0.13 0.29 -0.21 -0.55 8.37 8.03 1bj1H1 LEU 169 HA 0.06 0.11 0.90 -0.75 4.35 4.66 1bj1H1 LEU 169 HB2 0.14 0.02 -0.09 -0.04 1.64 1.67 1bj1H1 LEU 169 HB3 0.24 -0.08 -0.02 -0.04 1.64 1.74 1bj1H1 LEU 169 HG -0.05 0.02 -0.25 -0.04 1.64 1.31 1bj1H1 LEU 169 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 1bj1H1 LEU 169 HD23 0.10 -0.01 -0.12 -0.04 0.89 0.83 1bj1H1 THR 170 H 0.02 0.09 0.13 -0.55 8.28 7.97 1bj1H1 THR 170 HA 0.03 0.21 1.00 -0.75 4.39 4.89 1bj1H1 THR 170 HB 0.00 -0.01 0.06 -0.04 4.32 4.33 1bj1H1 THR 170 HG23 0.03 0.03 -0.15 -0.04 1.22 1.10 1bj1H1 SER 171 H -0.03 0.02 0.16 -0.55 8.46 8.07 1bj1H1 SER 171 HA -0.08 0.14 0.83 -0.75 4.49 4.63 1bj1H1 SER 171 HB2 -0.05 0.02 0.07 -0.04 3.95 3.96 1bj1H1 SER 171 HB3 -0.03 0.01 0.11 -0.04 3.93 3.98 1bj1H1 GLY 172 H -0.14 0.18 0.22 -0.55 8.43 8.14 1bj1H1 GLY 172 HA2 -0.17 0.01 0.34 -0.51 4.01 3.68 1bj1H1 GLY 172 HA3 -0.15 0.19 0.68 -0.51 4.01 4.22 1bj1H1 VAL 173 H -0.23 0.16 -0.29 -0.55 8.24 7.33 1bj1H1 VAL 173 HA -0.30 0.25 0.75 -0.75 4.13 4.08 1bj1H1 VAL 173 HB -0.10 0.16 0.06 -0.04 2.12 2.19 1bj1H1 VAL 173 HG13 0.09 -0.02 -0.22 -0.04 0.97 0.78 1bj1H1 VAL 173 HG23 -0.22 0.02 -0.30 -0.04 0.95 0.42 1bj1H1 HIS 174 H -0.10 0.79 0.33 -0.55 8.41 8.89 1bj1H1 HIS 174 HA -0.18 0.16 0.86 -0.75 4.63 4.72 1bj1H1 HIS 174 HB2 -0.23 -0.05 0.09 -0.04 3.26 3.02 1bj1H1 HIS 174 HB3 -0.72 0.01 -0.08 -0.04 3.20 2.37 1bj1H1 HIS 174 HD2 -0.03 -0.01 -0.15 -0.04 6.97 6.73 1bj1H1 HIS 174 HE1 -0.05 -0.03 -0.05 -0.04 7.75 7.58 1bj1H1 THR 175 H -0.07 0.25 0.10 -0.55 8.28 8.01 1bj1H1 THR 175 HA 0.09 0.11 1.07 -0.75 4.39 4.91 1bj1H1 THR 175 HB 0.02 -0.00 0.19 -0.04 4.32 4.49 1bj1H1 THR 175 HG23 0.07 0.02 -0.08 -0.04 1.22 1.19 1bj1H1 PHE 176 H 0.27 0.59 0.31 -0.55 8.34 8.96 1bj1H1 PHE 176 HA 0.07 0.12 0.64 -0.75 4.62 4.69 1bj1H1 PHE 176 HB2 0.08 -0.11 0.18 -0.04 3.15 3.26 1bj1H1 PHE 176 HB3 0.06 0.09 0.10 -0.04 3.06 3.27 1bj1H1 PHE 176 HD2 0.06 0.09 -0.01 -0.04 7.28 7.38 1bj1H1 PHE 176 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 1bj1H1 PHE 176 HZ -0.04 -0.01 -0.07 -0.04 7.32 7.15 1bj1H1 PRO 177 HA 0.10 0.00 0.52 -0.51 4.44 4.55 1bj1H1 PRO 177 HB2 0.12 0.03 0.07 -0.04 2.28 2.46 1bj1H1 PRO 177 HB3 0.09 0.01 0.12 -0.04 2.02 2.20 1bj1H1 PRO 177 HG2 0.10 0.02 0.11 -0.04 2.03 2.21 1bj1H1 PRO 177 HG3 0.08 0.06 0.12 -0.04 2.03 2.24 1bj1H1 PRO 177 HD2 0.28 0.07 0.22 -0.04 3.68 4.20 1bj1H1 PRO 177 HD3 0.13 0.15 0.27 -0.04 3.65 4.16 1bj1H1 ALA 178 H 0.10 0.03 0.20 -0.55 8.40 8.18 1bj1H1 ALA 178 HA 0.18 0.22 0.57 -0.75 4.34 4.55 1bj1H1 ALA 178 HB3 0.13 -0.04 0.07 -0.04 1.41 1.54 1bj1H1 VAL 179 H 0.15 0.47 0.40 -0.55 8.24 8.71 1bj1H1 VAL 179 HA 0.11 0.13 0.83 -0.75 4.13 4.45 1bj1H1 VAL 179 HB 0.07 0.08 0.00 -0.04 2.12 2.23 1bj1H1 VAL 179 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 1bj1H1 VAL 179 HG23 0.04 0.01 0.01 -0.04 0.95 0.97 1bj1H1 LEU 180 H 0.04 0.17 0.09 -0.55 8.37 8.13 1bj1H1 LEU 180 HA -0.36 0.10 0.63 -0.75 4.35 3.96 1bj1H1 LEU 180 HB2 -0.04 -0.03 0.08 -0.04 1.64 1.61 1bj1H1 LEU 180 HB3 -0.10 0.01 0.02 -0.04 1.64 1.53 1bj1H1 LEU 180 HG -0.46 -0.03 -0.10 -0.04 1.64 1.01 1bj1H1 LEU 180 HD13 -0.09 0.01 -0.08 -0.04 0.93 0.73 1bj1H1 LEU 180 HD23 -0.57 0.06 -0.29 -0.04 0.89 0.05 1bj1H1 GLN 181 H -0.18 0.67 0.30 -0.55 8.47 8.71 1bj1H1 GLN 181 HA -0.05 0.13 0.62 -0.75 4.36 4.31 1bj1H1 GLN 181 HB2 -0.08 -0.01 0.15 -0.04 2.15 2.18 1bj1H1 GLN 181 HB3 -0.04 -0.11 0.13 -0.04 2.02 1.96 1bj1H1 GLN 181 HG2 -0.01 -0.01 -0.04 -0.04 2.40 2.29 1bj1H1 GLN 181 HG3 -0.04 0.13 -0.03 -0.04 2.39 2.41 1bj1H1 GLN 181 HE21 -0.00 -0.09 -0.08 -0.04 6.97 6.77 1bj1H1 GLN 181 HE22 -0.07 0.25 -0.31 -0.04 7.69 7.52 1bj1H1 SER 182 H -0.04 0.16 0.16 -0.55 8.46 8.19 1bj1H1 SER 182 HA -0.04 0.12 0.38 -0.75 4.49 4.19 1bj1H1 SER 182 HB2 -0.03 0.05 0.03 -0.04 3.95 3.96 1bj1H1 SER 182 HB3 -0.03 0.04 0.13 -0.04 3.93 4.02 1bj1H1 SER 183 H -0.05 0.00 -0.32 -0.55 8.46 7.54 1bj1H1 SER 183 HA -0.05 0.10 0.39 -0.75 4.49 4.18 1bj1H1 SER 183 HB2 -0.05 0.07 -0.00 -0.04 3.95 3.93 1bj1H1 SER 183 HB3 -0.03 -0.01 0.04 -0.04 3.93 3.89 1bj1H1 GLY 184 H -0.11 0.51 -0.35 -0.55 8.43 7.92 1bj1H1 GLY 184 HA2 -0.17 0.03 0.22 -0.51 4.01 3.58 1bj1H1 GLY 184 HA3 -0.17 0.12 0.53 -0.51 4.01 3.98 1bj1H1 LEU 185 H -0.14 -0.05 -0.09 -0.55 8.37 7.55 1bj1H1 LEU 185 HA -0.05 0.28 0.76 -0.75 4.35 4.58 1bj1H1 LEU 185 HB2 -0.06 -0.13 -0.02 -0.04 1.64 1.39 1bj1H1 LEU 185 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.51 1bj1H1 LEU 185 HG -0.07 -0.01 -0.40 -0.04 1.64 1.11 1bj1H1 LEU 185 HD13 -0.00 0.01 -0.13 -0.04 0.93 0.77 1bj1H1 LEU 185 HD23 0.00 0.05 -0.27 -0.04 0.89 0.63 1bj1H1 TYR 186 H -0.14 0.61 0.26 -0.55 8.29 8.48 1bj1H1 TYR 186 HA -0.15 0.25 0.92 -0.75 4.56 4.83 1bj1H1 TYR 186 HB2 -1.41 0.04 -0.03 -0.04 3.06 1.61 1bj1H1 TYR 186 HB3 -0.39 -0.05 0.05 -0.04 2.98 2.54 1bj1H1 TYR 186 HD2 -0.10 0.12 -0.20 -0.04 7.15 6.93 1bj1H1 TYR 186 HE2 0.03 -0.00 -0.09 -0.04 6.85 6.75 1bj1H1 SER 187 H 0.09 0.36 0.35 -0.55 8.46 8.71 1bj1H1 SER 187 HA 0.18 0.22 0.77 -0.75 4.49 4.91 1bj1H1 SER 187 HB2 0.05 -0.03 -0.08 -0.04 3.95 3.84 1bj1H1 SER 187 HB3 0.05 0.02 0.03 -0.04 3.93 3.99 1bj1H1 LEU 188 H 0.20 0.66 0.34 -0.55 8.37 9.03 1bj1H1 LEU 188 HA 0.16 0.10 0.30 -0.75 4.35 4.15 1bj1H1 LEU 188 HB2 0.19 0.18 0.08 -0.04 1.64 2.05 1bj1H1 LEU 188 HB3 0.22 -0.02 -0.02 -0.04 1.64 1.78 1bj1H1 LEU 188 HG 0.18 -0.06 -0.11 -0.04 1.64 1.61 1bj1H1 LEU 188 HD13 0.10 -0.01 -0.33 -0.04 0.93 0.66 1bj1H1 LEU 188 HD23 0.13 0.07 -0.04 -0.04 0.89 1.00 1bj1H1 SER 189 H 0.23 0.27 0.18 -0.55 8.46 8.60 1bj1H1 SER 189 HA 0.17 0.27 1.03 -0.75 4.49 5.21 1bj1H1 SER 189 HB2 0.15 -0.03 0.05 -0.04 3.95 4.08 1bj1H1 SER 189 HB3 0.20 0.05 -0.05 -0.04 3.93 4.08 1bj1H1 SER 190 H 0.24 0.61 0.37 -0.55 8.46 9.13 1bj1H1 SER 190 HA 0.27 0.21 1.05 -0.75 4.49 5.27 1bj1H1 SER 190 HB2 0.17 -0.01 -0.03 -0.04 3.95 4.04 1bj1H1 SER 190 HB3 0.30 -0.06 0.09 -0.04 3.93 4.22 1bj1H1 VAL 191 H 0.21 0.73 0.36 -0.55 8.24 9.00 1bj1H1 VAL 191 HA 0.11 0.23 1.04 -0.75 4.13 4.76 1bj1H1 VAL 191 HB 0.37 0.03 0.02 -0.04 2.12 2.49 1bj1H1 VAL 191 HG13 0.14 -0.02 -0.18 -0.04 0.97 0.87 1bj1H1 VAL 191 HG23 0.17 -0.00 -0.21 -0.04 0.95 0.87 1bj1H1 VAL 192 H -0.26 0.63 0.37 -0.55 8.24 8.43 1bj1H1 VAL 192 HA -0.31 0.36 0.59 -0.75 4.13 4.02 1bj1H1 VAL 192 HB -1.06 -0.03 -0.24 -0.04 2.12 0.75 1bj1H1 VAL 192 HG13 -1.07 -0.01 -0.18 -0.04 0.97 -0.33 1bj1H1 VAL 192 HG23 -0.42 0.00 -0.28 -0.04 0.95 0.22 1bj1H1 THR 193 H -0.19 0.34 0.21 -0.55 8.28 8.09 1bj1H1 THR 193 HA -0.15 0.25 1.12 -0.75 4.39 4.85 1bj1H1 THR 193 HB -0.06 0.01 0.02 -0.04 4.32 4.25 1bj1H1 THR 193 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 1bj1H1 VAL 194 H -0.15 0.69 0.32 -0.55 8.24 8.55 1bj1H1 VAL 194 HA -0.09 0.19 0.78 -0.75 4.13 4.25 1bj1H1 VAL 194 HB -0.05 0.02 0.07 -0.04 2.12 2.12 1bj1H1 VAL 194 HG13 -0.54 -0.00 -0.34 -0.04 0.97 0.04 1bj1H1 VAL 194 HG23 -0.27 0.02 -0.20 -0.04 0.95 0.46 1bj1H1 PRO 195 HA -0.01 0.25 0.80 -0.51 4.44 4.98 1bj1H1 PRO 195 HB2 0.02 -0.16 0.14 -0.04 2.28 2.24 1bj1H1 PRO 195 HB3 0.01 0.10 0.16 -0.04 2.02 2.24 1bj1H1 PRO 195 HG2 0.02 0.05 0.10 -0.04 2.03 2.15 1bj1H1 PRO 195 HG3 -0.00 0.08 0.07 -0.04 2.03 2.14 1bj1H1 PRO 195 HD2 0.05 0.07 0.22 -0.04 3.68 3.97 1bj1H1 PRO 195 HD3 -0.01 0.18 0.19 -0.04 3.65 3.97 1bj1H1 SER 196 H -0.01 0.94 0.41 -0.55 8.46 9.26 1bj1H1 SER 196 HA -0.00 0.01 0.36 -0.75 4.49 4.11 1bj1H1 SER 196 HB2 -0.00 0.14 -0.18 -0.04 3.95 3.86 1bj1H1 SER 196 HB3 0.00 0.03 -0.06 -0.04 3.93 3.86 1bj1H1 SER 197 H 0.01 0.10 -0.34 -0.55 8.46 7.69 1bj1H1 SER 197 HA 0.02 0.18 0.77 -0.75 4.49 4.71 1bj1H1 SER 197 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 1bj1H1 SER 197 HB3 0.01 0.04 0.04 -0.04 3.93 3.99 1bj1H1 SER 198 H 0.05 0.49 -0.17 -0.55 8.46 8.28 1bj1H1 SER 198 HA 0.04 0.12 0.73 -0.75 4.49 4.63 1bj1H1 SER 198 HB2 0.07 -0.04 0.13 -0.04 3.95 4.07 1bj1H1 SER 198 HB3 0.07 -0.03 0.09 -0.04 3.93 4.02 1bj1H1 LEU 199 H 0.06 0.22 -0.39 -0.55 8.37 7.72 1bj1H1 LEU 199 HA 0.18 0.11 0.39 -0.75 4.35 4.28 1bj1H1 LEU 199 HB2 0.05 0.12 0.06 -0.04 1.64 1.83 1bj1H1 LEU 199 HB3 0.06 0.01 0.01 -0.04 1.64 1.68 1bj1H1 LEU 199 HG 0.04 0.02 -0.01 -0.04 1.64 1.65 1bj1H1 LEU 199 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 1bj1H1 LEU 199 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.88 1bj1H1 GLY 200 H 0.04 0.08 -0.35 -0.55 8.43 7.65 1bj1H1 GLY 200 HA2 0.03 0.20 0.75 -0.51 4.01 4.48 1bj1H1 GLY 200 HA3 0.02 -0.02 0.25 -0.51 4.01 3.76 1bj1H1 THR 201 H 0.02 0.06 -0.17 -0.55 8.28 7.65 1bj1H1 THR 201 HA -0.01 0.22 0.94 -0.75 4.39 4.79 1bj1H1 THR 201 HB -0.01 -0.02 0.05 -0.04 4.32 4.30 1bj1H1 THR 201 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.08 1bj1H1 GLN 202 H -0.02 0.64 0.16 -0.55 8.47 8.71 1bj1H1 GLN 202 HA -0.14 0.09 0.84 -0.75 4.36 4.39 1bj1H1 GLN 202 HB2 -0.09 -0.08 0.05 -0.04 2.15 2.00 1bj1H1 GLN 202 HB3 -0.11 0.11 0.08 -0.04 2.02 2.06 1bj1H1 GLN 202 HG2 -0.25 -0.06 -0.06 -0.04 2.40 1.99 1bj1H1 GLN 202 HG3 -1.18 0.05 -0.35 -0.04 2.39 0.87 1bj1H1 GLN 202 HE21 -0.13 -0.06 0.08 -0.04 6.97 6.82 1bj1H1 GLN 202 HE22 -0.37 0.49 0.12 -0.04 7.69 7.89 1bj1H1 THR 203 H -0.23 0.12 0.15 -0.55 8.28 7.78 1bj1H1 THR 203 HA -0.12 0.24 0.86 -0.75 4.39 4.62 1bj1H1 THR 203 HB -0.08 -0.04 0.08 -0.04 4.32 4.24 1bj1H1 THR 203 HG23 0.01 -0.03 -0.24 -0.04 1.22 0.92 1bj1H1 TYR 204 H 0.12 0.32 0.14 -0.55 8.29 8.32 1bj1H1 TYR 204 HA 0.20 0.09 0.92 -0.75 4.56 5.03 1bj1H1 TYR 204 HB2 0.18 0.16 0.15 -0.04 3.06 3.51 1bj1H1 TYR 204 HB3 0.34 -0.03 -0.08 -0.04 2.98 3.17 1bj1H1 TYR 204 HD2 0.05 0.04 -0.08 -0.04 7.15 7.12 1bj1H1 TYR 204 HE2 -0.02 0.01 -0.17 -0.04 6.85 6.63 1bj1H1 ILE 205 H 0.31 0.14 0.17 -0.55 8.25 8.32 1bj1H1 ILE 205 HA 0.08 0.33 0.98 -0.75 4.18 4.82 1bj1H1 ILE 205 HB 0.04 -0.17 0.05 -0.04 1.89 1.76 1bj1H1 ILE 205 HG12 0.07 -0.10 -0.49 -0.04 1.49 0.93 1bj1H1 ILE 205 HG13 0.03 0.02 -0.15 -0.04 1.21 1.07 1bj1H1 ILE 205 HG23 -0.05 0.02 -0.34 -0.04 0.93 0.52 1bj1H1 ILE 205 HD13 0.02 0.02 -0.20 -0.04 0.88 0.69 1bj1H1 CYS 206 H -0.27 0.71 0.28 -0.55 8.50 8.67 1bj1H1 CYS 206 HA -1.05 0.22 1.15 -0.75 4.58 4.15 1bj1H1 CYS 206 HB2 -1.09 0.05 0.02 -0.04 2.97 1.91 1bj1H1 CYS 206 HB3 -2.02 0.00 -0.04 -0.04 2.97 0.87 1bj1H1 ASN 207 H -0.39 0.69 0.28 -0.55 8.53 8.57 1bj1H1 ASN 207 HA -0.15 0.24 0.99 -0.75 4.76 5.08 1bj1H1 ASN 207 HB2 -0.12 -0.08 0.11 -0.04 2.88 2.74 1bj1H1 ASN 207 HB3 -0.09 0.08 -0.04 -0.04 2.79 2.70 1bj1H1 ASN 207 HD21 -0.05 -0.05 -0.19 -0.04 7.03 6.69 1bj1H1 ASN 207 HD22 -0.09 0.12 -0.13 -0.04 7.74 7.61 1bj1H1 VAL 208 H -0.14 0.69 0.33 -0.55 8.24 8.57 1bj1H1 VAL 208 HA -0.13 0.37 0.99 -0.75 4.13 4.61 1bj1H1 VAL 208 HB -0.12 -0.03 0.07 -0.04 2.12 2.00 1bj1H1 VAL 208 HG13 -0.14 0.00 -0.22 -0.04 0.97 0.58 1bj1H1 VAL 208 HG23 -0.17 -0.01 -0.21 -0.04 0.95 0.52 1bj1H1 ASN 209 H -0.09 0.55 0.33 -0.55 8.53 8.78 1bj1H1 ASN 209 HA -0.05 0.29 0.97 -0.75 4.76 5.21 1bj1H1 ASN 209 HB2 -0.05 0.01 -0.18 -0.04 2.88 2.61 1bj1H1 ASN 209 HB3 -0.05 -0.05 0.10 -0.04 2.79 2.74 1bj1H1 ASN 209 HD21 -0.04 0.01 -0.09 -0.04 7.03 6.87 1bj1H1 ASN 209 HD22 -0.04 -0.01 -0.07 -0.04 7.74 7.58 1bj1H1 HIS 210 H 0.01 0.88 0.20 -0.55 8.41 8.95 1bj1H1 HIS 210 HA -0.13 0.24 0.88 -0.75 4.63 4.86 1bj1H1 HIS 210 HB2 -0.22 -0.01 0.02 -0.04 3.26 3.01 1bj1H1 HIS 210 HB3 -0.10 -0.02 0.23 -0.04 3.20 3.27 1bj1H1 HIS 210 HD2 -0.20 0.11 -0.09 -0.04 6.97 6.75 1bj1H1 HIS 210 HE1 0.09 0.15 -0.22 -0.04 7.75 7.73 1bj1H1 LYS 211 H -0.16 0.24 -0.00 -0.55 8.42 7.95 1bj1H1 LYS 211 HA -0.11 0.03 0.52 -0.75 4.32 4.00 1bj1H1 LYS 211 HB2 -0.12 0.07 0.10 -0.04 1.87 1.88 1bj1H1 LYS 211 HB3 -0.09 0.03 -0.03 -0.04 1.79 1.65 1bj1H1 LYS 211 HG2 -0.06 0.01 -0.00 -0.04 1.46 1.37 1bj1H1 LYS 211 HG3 -0.07 -0.06 -0.06 -0.04 1.46 1.23 1bj1H1 LYS 211 HD2 -0.06 0.03 -0.00 -0.04 1.69 1.62 1bj1H1 LYS 211 HD3 -0.04 0.00 -0.00 -0.04 1.68 1.59 1bj1H1 LYS 211 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 1bj1H1 LYS 211 HE3 -0.04 -0.03 -0.05 -0.04 2.99 2.83 1bj1H1 PRO 212 HA -0.13 0.08 0.42 -0.51 4.44 4.31 1bj1H1 PRO 212 HB2 -0.36 0.07 -0.03 -0.04 2.28 1.92 1bj1H1 PRO 212 HB3 -0.12 -0.03 0.12 -0.04 2.02 1.95 1bj1H1 PRO 212 HG2 -0.21 0.17 -0.20 -0.04 2.03 1.75 1bj1H1 PRO 212 HG3 -0.16 0.00 0.02 -0.04 2.03 1.86 1bj1H1 PRO 212 HD2 -0.81 0.10 -0.08 -0.04 3.68 2.85 1bj1H1 PRO 212 HD3 -0.25 0.05 0.10 -0.04 3.65 3.51 1bj1H1 SER 213 H -0.34 0.13 -0.48 -0.55 8.46 7.22 1bj1H1 SER 213 HA 0.01 0.21 0.83 -0.75 4.49 4.79 1bj1H1 SER 213 HB2 0.12 -0.02 0.01 -0.04 3.95 4.02 1bj1H1 SER 213 HB3 0.22 -0.01 -0.21 -0.04 3.93 3.89 1bj1H1 ASN 214 H -0.09 0.30 -0.18 -0.55 8.53 8.01 1bj1H1 ASN 214 HA -0.04 -0.03 0.32 -0.75 4.76 4.26 1bj1H1 ASN 214 HB2 -0.01 0.15 0.01 -0.04 2.88 2.99 1bj1H1 ASN 214 HB3 -0.02 -0.08 0.19 -0.04 2.79 2.84 1bj1H1 ASN 214 HD21 -0.04 -0.03 0.01 -0.04 7.03 6.93 1bj1H1 ASN 214 HD22 -0.04 -0.08 0.05 -0.04 7.74 7.64 1bj1H1 THR 215 H 0.01 0.44 0.02 -0.55 8.28 8.21 1bj1H1 THR 215 HA -0.00 0.20 0.89 -0.75 4.39 4.72 1bj1H1 THR 215 HB 0.07 -0.09 0.11 -0.04 4.32 4.38 1bj1H1 THR 215 HG23 -0.02 0.02 -0.18 -0.04 1.22 1.00 1bj1H1 LYS 216 H -0.02 0.33 0.16 -0.55 8.42 8.33 1bj1H1 LYS 216 HA -0.05 0.29 0.87 -0.75 4.32 4.68 1bj1H1 LYS 216 HB2 -0.03 -0.01 0.08 -0.04 1.87 1.87 1bj1H1 LYS 216 HB3 -0.04 -0.01 -0.04 -0.04 1.79 1.66 1bj1H1 LYS 216 HG2 -0.04 0.02 0.03 -0.04 1.46 1.43 1bj1H1 LYS 216 HG3 -0.03 -0.03 -0.27 -0.04 1.46 1.09 1bj1H1 LYS 216 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.53 1bj1H1 LYS 216 HD3 -0.03 0.01 -0.07 -0.04 1.68 1.56 1bj1H1 LYS 216 HE2 -0.03 -0.00 -0.09 -0.04 2.99 2.83 1bj1H1 LYS 216 HE3 -0.03 -0.00 -0.09 -0.04 2.99 2.83 1bj1H1 VAL 217 H -0.07 0.61 0.25 -0.55 8.24 8.47 1bj1H1 VAL 217 HA -0.05 0.14 0.77 -0.75 4.13 4.24 1bj1H1 VAL 217 HB -0.09 -0.06 0.01 -0.04 2.12 1.95 1bj1H1 VAL 217 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.70 1bj1H1 VAL 217 HG23 -0.06 0.00 -0.26 -0.04 0.95 0.59 1bj1H1 ASP 218 H -0.05 0.24 0.11 -0.55 8.40 8.15 1bj1H1 ASP 218 HA -0.10 0.23 0.94 -0.75 4.63 4.95 1bj1H1 ASP 218 HB2 -0.04 0.00 0.16 -0.04 2.71 2.79 1bj1H1 ASP 218 HB3 -0.04 -0.02 -0.05 -0.04 2.70 2.54 1bj1H1 LYS 219 H -0.13 0.63 0.19 -0.55 8.42 8.55 1bj1H1 LYS 219 HA -0.02 0.17 0.97 -0.75 4.32 4.68 1bj1H1 LYS 219 HB2 -0.05 0.03 -0.11 -0.04 1.87 1.70 1bj1H1 LYS 219 HB3 -0.10 -0.00 0.04 -0.04 1.79 1.68 1bj1H1 LYS 219 HG2 -0.00 -0.03 -0.28 -0.04 1.46 1.10 1bj1H1 LYS 219 HG3 0.01 -0.03 -0.55 -0.04 1.46 0.86 1bj1H1 LYS 219 HD2 0.06 0.04 -0.11 -0.04 1.69 1.64 1bj1H1 LYS 219 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 1bj1H1 LYS 219 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1bj1H1 LYS 219 HE3 0.03 0.02 -0.22 -0.04 2.99 2.78 1bj1H1 LYS 220 H 0.02 0.18 0.15 -0.55 8.42 8.21 1bj1H1 LYS 220 HA 0.08 0.15 0.80 -0.75 4.32 4.59 1bj1H1 LYS 220 HB2 0.03 -0.03 0.02 -0.04 1.87 1.85 1bj1H1 LYS 220 HB3 0.04 -0.01 0.14 -0.04 1.79 1.92 1bj1H1 LYS 220 HG2 0.08 0.01 -0.36 -0.04 1.46 1.14 1bj1H1 LYS 220 HG3 0.09 0.06 -0.06 -0.04 1.46 1.50 1bj1H1 LYS 220 HD2 0.03 -0.04 -0.07 -0.04 1.69 1.57 1bj1H1 LYS 220 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.61 1bj1H1 LYS 220 HE2 0.05 0.04 -0.13 -0.04 2.99 2.91 1bj1H1 LYS 220 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.88 1bj1H1 VAL 221 H 0.21 0.62 0.33 -0.55 8.24 8.85 1bj1H1 VAL 221 HA 0.13 0.10 0.84 -0.75 4.13 4.44 1bj1H1 VAL 221 HB 0.35 -0.01 0.09 -0.04 2.12 2.50 1bj1H1 VAL 221 HG13 0.16 -0.02 -0.14 -0.04 0.97 0.93 1bj1H1 VAL 221 HG23 0.24 0.01 -0.15 -0.04 0.95 1.01 1bj1H1 GLU 222 H 0.10 0.21 0.17 -0.55 8.60 8.53 1bj1H1 GLU 222 HA 0.12 0.23 0.92 -0.75 4.29 4.81 1bj1H1 GLU 222 HB2 0.07 0.12 0.05 -0.04 2.09 2.29 1bj1H1 GLU 222 HB3 0.09 -0.01 -0.18 -0.04 1.99 1.84 1bj1H1 GLU 222 HG2 0.07 -0.08 -0.01 -0.04 2.34 2.28 1bj1H1 GLU 222 HG3 0.05 0.08 -0.17 -0.04 2.34 2.26 1bj1H1 PRO 223 HA 0.04 0.05 0.46 -0.51 4.44 4.48 1bj1H1 PRO 223 HB2 0.03 0.07 0.01 -0.04 2.28 2.34 1bj1H1 PRO 223 HB3 0.04 -0.00 0.07 -0.04 2.02 2.08 1bj1H1 PRO 223 HG2 0.04 0.00 0.11 -0.04 2.03 2.15 1bj1H1 PRO 223 HG3 0.05 0.04 0.05 -0.04 2.03 2.12 1bj1H1 PRO 223 HD2 0.07 0.11 0.25 -0.04 3.68 4.07 1bj1H1 PRO 223 HD3 0.08 0.13 0.22 -0.04 3.65 4.04 1bj1H1 LYS 224 H 0.03 0.11 0.13 -0.55 8.42 8.14 1bj1H1 LYS 224 HA 0.03 0.17 0.42 -0.75 4.32 4.18 1bj1H1 LYS 224 HB2 0.03 0.03 0.12 -0.04 1.87 2.01 1bj1H1 LYS 224 HB3 0.02 -0.00 0.11 -0.04 1.79 1.88 1bj1H1 LYS 224 HG2 0.02 -0.02 0.06 -0.04 1.46 1.48 1bj1H1 LYS 224 HG3 0.02 0.03 0.07 -0.04 1.46 1.53 1bj1H1 LYS 224 HD2 0.02 -0.00 0.04 -0.04 1.69 1.71 1bj1H1 LYS 224 HD3 0.02 0.00 0.05 -0.04 1.68 1.72 1bj1H1 LYS 224 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 1bj1H1 LYS 224 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98