============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 33 1.000 33.309 20.482 19.850 -99.200 -91.000 PHE 38 1.000 40.863 23.827 19.201 -99.200 -91.000 TYR 46 0.840 45.446 27.619 11.222 -99.200 -91.000 PHE 52 1.000 36.948 11.353 5.698 -99.200 -91.000 TYR 64 0.840 36.275 21.345 7.008 -99.200 -91.000 HIS 67 0.900 29.659 28.699 5.557 -99.200 -91.000 TYR 69 0.840 29.392 33.028 10.674 -99.200 -91.000 TYR 80 0.840 39.444 24.233 3.099 -99.200 -91.000 TYR 85 0.840 38.431 10.071 1.060 -99.200 -91.000 HIS 91 0.900 39.510 6.896 13.208 -99.200 -91.000 TYR 92 0.840 39.413 6.644 4.095 -99.200 -91.000 HIS 93 0.900 43.480 10.664 10.166 -99.200 -91.000 PHE 94 1.000 40.736 18.018 2.986 -99.200 -91.000 TYR 111 0.840 39.245 36.344 13.622 -99.200 -91.000 PHE 117 1.000 33.739 15.185 5.661 -99.200 -91.000 HIS 125 0.900 28.278 12.286 4.958 -99.200 -91.000 TRP 128 1.040 32.950 20.897 13.833 -99.200 -91.000 TRP6 128 1.020 33.034 19.636 11.808 -99.200 -91.000 TRP 130 1.040 35.764 24.840 14.457 -99.200 -91.000 TRP6 130 1.020 37.976 25.640 14.221 -99.200 -91.000 TRP 138 1.040 52.462 29.859 20.863 -99.200 -91.000 TRP6 138 1.020 50.726 28.829 19.647 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jhxA1 ALA 65 HA 0.00 -0.10 0.15 -0.75 4.34 3.63 2jhxA1 ALA 65 HB3 0.00 -0.04 0.01 -0.04 1.41 1.34 2jhxA1 MET 66 H 0.01 0.06 0.10 -0.55 8.47 8.09 2jhxA1 MET 66 HA 0.00 0.02 0.28 -0.75 4.52 4.07 2jhxA1 MET 66 HB2 0.01 0.03 -0.10 -0.04 2.15 2.05 2jhxA1 MET 66 HB3 0.01 -0.04 0.03 -0.04 2.03 2.00 2jhxA1 MET 66 HG2 0.01 0.08 -0.24 -0.04 2.63 2.43 2jhxA1 MET 66 HG3 0.01 0.00 -0.04 -0.04 2.56 2.49 2jhxA1 MET 66 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 2jhxA1 VAL 67 H 0.01 0.14 0.06 -0.55 8.24 7.89 2jhxA1 VAL 67 HA 0.00 0.23 0.81 -0.75 4.13 4.42 2jhxA1 VAL 67 HB -0.00 -0.06 0.11 -0.04 2.12 2.12 2jhxA1 VAL 67 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 2jhxA1 VAL 67 HG23 -0.01 -0.00 -0.12 -0.04 0.95 0.78 2jhxA1 PRO 68 HA 0.03 0.02 0.53 -0.51 4.44 4.51 2jhxA1 PRO 68 HB2 0.04 0.18 -0.11 -0.04 2.28 2.34 2jhxA1 PRO 68 HB3 0.05 -0.02 0.12 -0.04 2.02 2.13 2jhxA1 PRO 68 HG2 0.03 0.09 0.07 -0.04 2.03 2.18 2jhxA1 PRO 68 HG3 0.03 0.01 0.02 -0.04 2.03 2.05 2jhxA1 PRO 68 HD2 0.01 0.10 0.13 -0.04 3.68 3.88 2jhxA1 PRO 68 HD3 0.01 0.25 0.01 -0.04 3.65 3.88 2jhxA1 ASN 69 H 0.05 0.10 0.16 -0.55 8.53 8.29 2jhxA1 ASN 69 HA 0.03 0.04 0.46 -0.75 4.76 4.53 2jhxA1 ASN 69 HB2 0.05 0.04 0.16 -0.04 2.88 3.09 2jhxA1 ASN 69 HB3 0.07 0.02 0.13 -0.04 2.79 2.96 2jhxA1 ASN 69 HD21 0.07 0.48 0.01 -0.04 7.03 7.55 2jhxA1 ASN 69 HD22 0.08 -0.01 -0.06 -0.04 7.74 7.70 2jhxA1 VAL 70 H 0.06 0.10 -0.03 -0.55 8.24 7.82 2jhxA1 VAL 70 HA -0.01 0.42 1.04 -0.75 4.13 4.83 2jhxA1 VAL 70 HB -0.18 -0.04 0.06 -0.04 2.12 1.91 2jhxA1 VAL 70 HG13 -0.32 0.01 -0.17 -0.04 0.97 0.45 2jhxA1 VAL 70 HG23 -0.15 -0.02 -0.09 -0.04 0.95 0.65 2jhxA1 VAL 71 H -0.02 0.53 0.20 -0.55 8.24 8.40 2jhxA1 VAL 71 HA -0.01 0.19 0.75 -0.75 4.13 4.31 2jhxA1 VAL 71 HB -0.06 -0.07 0.03 -0.04 2.12 1.98 2jhxA1 VAL 71 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 2jhxA1 VAL 71 HG23 -0.01 0.03 -0.25 -0.04 0.95 0.68 2jhxA1 VAL 72 H -0.06 0.28 0.05 -0.55 8.24 7.97 2jhxA1 VAL 72 HA -0.18 0.06 0.81 -0.75 4.13 4.08 2jhxA1 VAL 72 HB -0.14 0.06 0.06 -0.04 2.12 2.06 2jhxA1 VAL 72 HG13 -0.33 -0.01 -0.12 -0.04 0.97 0.47 2jhxA1 VAL 72 HG23 -0.32 -0.00 -0.15 -0.04 0.95 0.43 2jhxA1 THR 73 H -0.08 0.57 0.33 -0.55 8.28 8.56 2jhxA1 THR 73 HA -0.08 0.24 0.79 -0.75 4.39 4.57 2jhxA1 THR 73 HB 0.05 -0.05 -0.03 -0.04 4.32 4.24 2jhxA1 THR 73 HG23 -0.01 0.04 -0.24 -0.04 1.22 0.96 2jhxA1 GLY 74 H -0.14 0.42 0.27 -0.55 8.43 8.44 2jhxA1 GLY 74 HA2 -0.18 0.19 0.94 -0.51 4.01 4.44 2jhxA1 GLY 74 HA3 -0.10 0.03 0.29 -0.51 4.01 3.72 2jhxA1 LEU 75 H -0.22 0.54 0.36 -0.55 8.37 8.50 2jhxA1 LEU 75 HA -0.10 0.34 0.88 -0.75 4.35 4.72 2jhxA1 LEU 75 HB2 -0.03 0.01 0.01 -0.04 1.64 1.59 2jhxA1 LEU 75 HB3 -0.28 -0.08 0.08 -0.04 1.64 1.32 2jhxA1 LEU 75 HG -0.12 0.05 -0.06 -0.04 1.64 1.47 2jhxA1 LEU 75 HD13 -0.09 -0.00 -0.14 -0.04 0.93 0.65 2jhxA1 LEU 75 HD23 -0.52 -0.00 -0.43 -0.04 0.89 -0.11 2jhxA1 THR 76 H -0.11 0.59 0.32 -0.55 8.28 8.53 2jhxA1 THR 76 HA -0.22 0.28 1.07 -0.75 4.39 4.76 2jhxA1 THR 76 HB -0.11 -0.07 0.03 -0.04 4.32 4.14 2jhxA1 THR 76 HG23 -0.14 -0.00 -0.22 -0.04 1.22 0.81 2jhxA1 LEU 77 H -0.37 0.67 0.31 -0.55 8.37 8.43 2jhxA1 LEU 77 HA -0.01 0.21 1.00 -0.75 4.35 4.80 2jhxA1 LEU 77 HB2 -0.32 -0.01 0.15 -0.04 1.64 1.43 2jhxA1 LEU 77 HB3 -0.11 0.02 -0.03 -0.04 1.64 1.49 2jhxA1 LEU 77 HG -0.55 -0.02 -0.08 -0.04 1.64 0.95 2jhxA1 LEU 77 HD13 -0.05 0.00 -0.11 -0.04 0.93 0.74 2jhxA1 LEU 77 HD23 0.07 0.00 -0.14 -0.04 0.89 0.78 2jhxA1 VAL 78 H 0.05 0.73 0.24 -0.55 8.24 8.71 2jhxA1 VAL 78 HA -0.05 0.11 0.63 -0.75 4.13 4.06 2jhxA1 VAL 78 HB -0.01 -0.08 0.13 -0.04 2.12 2.12 2jhxA1 VAL 78 HG13 -0.04 -0.00 -0.14 -0.04 0.97 0.75 2jhxA1 VAL 78 HG23 -0.07 0.03 -0.18 -0.04 0.95 0.69 2jhxA1 CYS 79 H -0.03 0.31 0.09 -0.55 8.50 8.31 2jhxA1 CYS 79 HA 0.09 0.24 1.02 -0.75 4.58 5.18 2jhxA1 CYS 79 HB2 0.13 0.04 -0.27 -0.04 2.97 2.82 2jhxA1 CYS 79 HB3 0.03 0.04 0.09 -0.04 2.97 3.09 2jhxA1 SER 80 H 0.03 0.20 0.13 -0.55 8.46 8.28 2jhxA1 SER 80 HA -0.04 0.09 0.31 -0.75 4.49 4.09 2jhxA1 SER 80 HB2 0.01 -0.00 0.04 -0.04 3.95 3.96 2jhxA1 SER 80 HB3 -0.02 0.03 0.06 -0.04 3.93 3.96 2jhxA1 SER 81 H 0.05 0.03 -0.20 -0.55 8.46 7.80 2jhxA1 SER 81 HA -0.09 0.21 0.61 -0.75 4.49 4.47 2jhxA1 SER 81 HB2 0.14 0.00 0.11 -0.04 3.95 4.16 2jhxA1 SER 81 HB3 0.10 -0.02 0.04 -0.04 3.93 4.00 2jhxA1 ALA 82 H -0.23 0.20 -0.31 -0.55 8.40 7.52 2jhxA1 ALA 82 HA -2.13 0.01 0.48 -0.75 4.34 1.95 2jhxA1 ALA 82 HB3 -0.30 0.02 0.13 -0.04 1.41 1.22 2jhxA1 PRO 83 HA -0.28 0.15 0.58 -0.51 4.44 4.37 2jhxA1 PRO 83 HB2 -0.15 0.00 0.05 -0.04 2.28 2.14 2jhxA1 PRO 83 HB3 -0.25 -0.00 0.14 -0.04 2.02 1.87 2jhxA1 PRO 83 HG2 -0.15 0.04 0.09 -0.04 2.03 1.96 2jhxA1 PRO 83 HG3 -0.21 -0.04 0.11 -0.04 2.03 1.85 2jhxA1 PRO 83 HD2 -0.81 0.09 0.26 -0.04 3.68 3.18 2jhxA1 PRO 83 HD3 -1.80 0.13 0.27 -0.04 3.65 2.21 2jhxA1 GLY 84 H -0.23 0.16 -0.16 -0.55 8.43 7.65 2jhxA1 GLY 84 HA2 -0.10 0.14 0.69 -0.51 4.01 4.23 2jhxA1 GLY 84 HA3 -0.07 0.01 0.28 -0.51 4.01 3.72 2jhxA1 PRO 85 HA -0.11 0.08 0.45 -0.51 4.44 4.35 2jhxA1 PRO 85 HB2 -0.05 -0.01 -0.05 -0.04 2.28 2.13 2jhxA1 PRO 85 HB3 -0.08 0.02 0.07 -0.04 2.02 2.00 2jhxA1 PRO 85 HG2 -0.03 0.03 0.08 -0.04 2.03 2.07 2jhxA1 PRO 85 HG3 -0.05 0.05 0.08 -0.04 2.03 2.06 2jhxA1 PRO 85 HD2 -0.04 0.10 0.21 -0.04 3.68 3.91 2jhxA1 PRO 85 HD3 -0.06 0.16 0.21 -0.04 3.65 3.92 2jhxA1 LEU 86 H -0.19 0.17 0.10 -0.55 8.37 7.92 2jhxA1 LEU 86 HA -0.31 0.16 0.81 -0.75 4.35 4.26 2jhxA1 LEU 86 HB2 -0.39 0.12 0.34 -0.04 1.64 1.67 2jhxA1 LEU 86 HB3 -1.05 -0.06 0.14 -0.04 1.64 0.63 2jhxA1 LEU 86 HG -0.15 0.15 -0.23 -0.04 1.64 1.37 2jhxA1 LEU 86 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 2jhxA1 LEU 86 HD23 0.02 0.03 0.05 -0.04 0.89 0.94 2jhxA1 GLU 87 H 0.01 0.31 0.06 -0.55 8.60 8.44 2jhxA1 GLU 87 HA -0.17 0.28 1.19 -0.75 4.29 4.83 2jhxA1 GLU 87 HB2 -0.04 -0.02 -0.00 -0.04 2.09 1.98 2jhxA1 GLU 87 HB3 -0.08 0.05 -0.09 -0.04 1.99 1.83 2jhxA1 GLU 87 HG2 -0.13 0.06 -0.09 -0.04 2.34 2.14 2jhxA1 GLU 87 HG3 -0.13 -0.22 -0.41 -0.04 2.34 1.54 2jhxA1 LEU 88 H -0.13 0.81 0.37 -0.55 8.37 8.88 2jhxA1 LEU 88 HA -0.20 0.15 0.84 -0.75 4.35 4.39 2jhxA1 LEU 88 HB2 -0.42 -0.11 0.09 -0.04 1.64 1.17 2jhxA1 LEU 88 HB3 -0.94 0.04 -0.09 -0.04 1.64 0.61 2jhxA1 LEU 88 HG -0.11 -0.01 -0.15 -0.04 1.64 1.33 2jhxA1 LEU 88 HD13 -0.54 -0.00 -0.13 -0.04 0.93 0.22 2jhxA1 LEU 88 HD23 -0.89 0.03 -0.06 -0.04 0.89 -0.08 2jhxA1 ASP 89 H 0.01 0.20 0.07 -0.55 8.40 8.13 2jhxA1 ASP 89 HA -0.06 0.22 0.88 -0.75 4.63 4.91 2jhxA1 ASP 89 HB2 -0.00 0.05 0.08 -0.04 2.71 2.80 2jhxA1 ASP 89 HB3 0.05 -0.03 0.20 -0.04 2.70 2.89 2jhxA1 LEU 90 H -0.13 0.63 0.05 -0.55 8.37 8.37 2jhxA1 LEU 90 HA -0.01 0.07 0.29 -0.75 4.35 3.94 2jhxA1 LEU 90 HB2 -0.30 0.00 -0.45 -0.04 1.64 0.86 2jhxA1 LEU 90 HB3 -0.41 0.04 -0.05 -0.04 1.64 1.17 2jhxA1 LEU 90 HG -0.44 -0.02 -0.31 -0.04 1.64 0.83 2jhxA1 LEU 90 HD13 -1.06 -0.01 -0.35 -0.04 0.93 -0.53 2jhxA1 LEU 90 HD23 -0.77 -0.00 -0.27 -0.04 0.89 -0.19 2jhxA1 THR 91 H -0.03 0.03 -0.39 -0.55 8.28 7.34 2jhxA1 THR 91 HA -0.03 0.21 0.70 -0.75 4.39 4.51 2jhxA1 THR 91 HB -0.01 0.03 0.11 -0.04 4.32 4.40 2jhxA1 THR 91 HG23 -0.02 0.02 -0.00 -0.04 1.22 1.18 2jhxA1 GLY 92 H 0.01 0.17 -0.26 -0.55 8.43 7.80 2jhxA1 GLY 92 HA2 -0.02 0.14 0.47 -0.51 4.01 4.10 2jhxA1 GLY 92 HA3 -0.00 -0.02 0.31 -0.51 4.01 3.78 2jhxA1 ASP 93 H -0.06 0.14 0.12 -0.55 8.40 8.05 2jhxA1 ASP 93 HA -0.09 0.13 0.60 -0.75 4.63 4.51 2jhxA1 ASP 93 HB2 -0.05 0.08 0.15 -0.04 2.71 2.84 2jhxA1 ASP 93 HB3 -0.09 -0.00 0.24 -0.04 2.70 2.80 2jhxA1 LEU 94 H -0.15 0.31 0.25 -0.55 8.37 8.23 2jhxA1 LEU 94 HA -1.05 0.09 0.25 -0.75 4.35 2.89 2jhxA1 LEU 94 HB2 -0.04 -0.01 0.12 -0.04 1.64 1.67 2jhxA1 LEU 94 HB3 0.03 -0.04 0.14 -0.04 1.64 1.72 2jhxA1 LEU 94 HG -0.05 0.13 0.12 -0.04 1.64 1.80 2jhxA1 LEU 94 HD13 0.14 0.03 0.09 -0.04 0.93 1.15 2jhxA1 LEU 94 HD23 0.00 0.03 -0.08 -0.04 0.89 0.80 2jhxA1 GLU 95 H -0.15 0.07 -0.21 -0.55 8.60 7.77 2jhxA1 GLU 95 HA -0.05 0.11 0.41 -0.75 4.29 4.00 2jhxA1 GLU 95 HB2 -0.05 -0.01 0.10 -0.04 2.09 2.09 2jhxA1 GLU 95 HB3 -0.05 0.03 -0.04 -0.04 1.99 1.89 2jhxA1 GLU 95 HG2 -0.02 0.02 0.02 -0.04 2.34 2.33 2jhxA1 GLU 95 HG3 -0.01 -0.00 0.09 -0.04 2.34 2.38 2jhxA1 SER 96 H -0.22 0.28 -0.32 -0.55 8.46 7.65 2jhxA1 SER 96 HA -0.02 0.04 0.35 -0.75 4.49 4.11 2jhxA1 SER 96 HB2 -0.10 0.13 0.08 -0.04 3.95 4.02 2jhxA1 SER 96 HB3 0.02 -0.00 0.07 -0.04 3.93 3.97 2jhxA1 PHE 97 H -0.33 0.38 -0.33 -0.55 8.34 7.51 2jhxA1 PHE 97 HA 0.03 0.00 0.37 -0.75 4.62 4.27 2jhxA1 PHE 97 HB2 0.20 0.32 0.18 -0.04 3.15 3.80 2jhxA1 PHE 97 HB3 0.17 -0.12 0.16 -0.04 3.06 3.24 2jhxA1 PHE 97 HD2 0.19 0.02 -0.03 -0.04 7.28 7.43 2jhxA1 PHE 97 HE2 -0.05 -0.03 -0.07 -0.04 7.38 7.18 2jhxA1 PHE 97 HZ -0.09 0.13 -0.29 -0.04 7.32 7.03 2jhxA1 LYS 98 H 0.10 0.42 -0.27 -0.55 8.42 8.12 2jhxA1 LYS 98 HA 0.12 0.05 0.31 -0.75 4.32 4.05 2jhxA1 LYS 98 HB2 0.04 0.08 0.09 -0.04 1.87 2.04 2jhxA1 LYS 98 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 2jhxA1 LYS 98 HG2 0.07 -0.05 -0.02 -0.04 1.46 1.42 2jhxA1 LYS 98 HG3 0.10 0.04 0.08 -0.04 1.46 1.63 2jhxA1 LYS 98 HD2 0.02 0.03 0.08 -0.04 1.69 1.77 2jhxA1 LYS 98 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2jhxA1 LYS 98 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.95 2jhxA1 LYS 98 HE3 0.05 -0.02 0.02 -0.04 2.99 3.01 2jhxA1 LYS 99 H 0.07 0.26 -0.28 -0.55 8.42 7.91 2jhxA1 LYS 99 HA 0.03 0.16 0.84 -0.75 4.32 4.60 2jhxA1 LYS 99 HB2 0.03 0.04 0.06 -0.04 1.87 1.96 2jhxA1 LYS 99 HB3 0.03 -0.03 0.14 -0.04 1.79 1.88 2jhxA1 LYS 99 HG2 0.02 -0.04 -0.16 -0.04 1.46 1.24 2jhxA1 LYS 99 HG3 0.02 -0.04 -0.01 -0.04 1.46 1.39 2jhxA1 LYS 99 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2jhxA1 LYS 99 HD3 0.02 0.08 0.01 -0.04 1.68 1.75 2jhxA1 LYS 99 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.90 2jhxA1 LYS 99 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2jhxA1 GLN 100 H 0.09 0.32 -0.25 -0.55 8.47 8.08 2jhxA1 GLN 100 HA 0.03 0.11 0.78 -0.75 4.36 4.52 2jhxA1 GLN 100 HB2 0.06 0.02 0.09 -0.04 2.15 2.27 2jhxA1 GLN 100 HB3 -0.03 -0.05 0.11 -0.04 2.02 2.02 2jhxA1 GLN 100 HG2 0.05 -0.00 -0.04 -0.04 2.40 2.37 2jhxA1 GLN 100 HG3 0.08 0.08 -0.08 -0.04 2.39 2.43 2jhxA1 GLN 100 HE21 0.09 -0.06 -0.03 -0.04 6.97 6.94 2jhxA1 GLN 100 HE22 0.06 0.01 -0.03 -0.04 7.69 7.69 2jhxA1 SER 101 H -0.02 0.26 0.18 -0.55 8.46 8.33 2jhxA1 SER 101 HA -0.04 0.13 0.47 -0.75 4.49 4.30 2jhxA1 SER 101 HB2 0.04 0.13 -0.32 -0.04 3.95 3.76 2jhxA1 SER 101 HB3 0.05 -0.06 -0.19 -0.04 3.93 3.69 2jhxA1 PHE 102 H 0.09 0.59 0.27 -0.55 8.34 8.74 2jhxA1 PHE 102 HA 0.10 0.17 0.97 -0.75 4.62 5.11 2jhxA1 PHE 102 HB2 0.21 -0.01 0.14 -0.04 3.15 3.45 2jhxA1 PHE 102 HB3 0.11 0.07 -0.03 -0.04 3.06 3.17 2jhxA1 PHE 102 HD2 0.16 0.05 0.01 -0.04 7.28 7.46 2jhxA1 PHE 102 HE2 -0.25 0.00 -0.13 -0.04 7.38 6.96 2jhxA1 PHE 102 HZ -0.22 -0.04 -0.59 -0.04 7.32 6.43 2jhxA1 VAL 103 H 0.27 0.19 0.14 -0.55 8.24 8.29 2jhxA1 VAL 103 HA 0.12 0.32 0.96 -0.75 4.13 4.78 2jhxA1 VAL 103 HB 0.22 -0.02 0.12 -0.04 2.12 2.40 2jhxA1 VAL 103 HG13 0.06 0.00 -0.20 -0.04 0.97 0.80 2jhxA1 VAL 103 HG23 0.11 -0.00 -0.07 -0.04 0.95 0.94 2jhxA1 LEU 104 H -0.01 0.58 0.27 -0.55 8.37 8.67 2jhxA1 LEU 104 HA -0.09 0.14 0.79 -0.75 4.35 4.44 2jhxA1 LEU 104 HB2 -0.11 -0.03 -0.05 -0.04 1.64 1.42 2jhxA1 LEU 104 HB3 -0.15 0.08 -0.07 -0.04 1.64 1.46 2jhxA1 LEU 104 HG -0.03 -0.03 -0.31 -0.04 1.64 1.23 2jhxA1 LEU 104 HD13 -0.55 -0.00 -0.16 -0.04 0.93 0.18 2jhxA1 LEU 104 HD23 0.10 0.03 -0.06 -0.04 0.89 0.92 2jhxA1 LYS 105 H -2.05 0.10 -0.00 -0.55 8.42 5.92 2jhxA1 LYS 105 HA -0.59 0.15 0.45 -0.75 4.32 3.57 2jhxA1 LYS 105 HB2 -2.14 -0.10 -0.08 -0.04 1.87 -0.49 2jhxA1 LYS 105 HB3 -1.06 -0.05 0.03 -0.04 1.79 0.67 2jhxA1 LYS 105 HG2 -0.29 0.23 -0.18 -0.04 1.46 1.18 2jhxA1 LYS 105 HG3 -0.39 0.11 -0.15 -0.04 1.46 0.99 2jhxA1 LYS 105 HD2 -0.37 -0.17 0.03 -0.04 1.69 1.14 2jhxA1 LYS 105 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.52 2jhxA1 LYS 105 HE2 -0.07 0.07 0.03 -0.04 2.99 2.99 2jhxA1 LYS 105 HE3 -0.09 0.11 0.16 -0.04 2.99 3.13 2jhxA1 GLU 106 H -0.21 0.61 0.21 -0.55 8.60 8.66 2jhxA1 GLU 106 HA -0.08 0.11 0.35 -0.75 4.29 3.91 2jhxA1 GLU 106 HB2 -0.04 0.01 0.16 -0.04 2.09 2.17 2jhxA1 GLU 106 HB3 -0.06 -0.01 -0.02 -0.04 1.99 1.85 2jhxA1 GLU 106 HG2 -0.09 0.13 0.14 -0.04 2.34 2.47 2jhxA1 GLU 106 HG3 -0.06 0.01 -0.09 -0.04 2.34 2.16 2jhxA1 GLY 107 H -0.01 0.45 -0.16 -0.55 8.43 8.15 2jhxA1 GLY 107 HA2 0.02 0.21 0.21 -0.51 4.01 3.93 2jhxA1 GLY 107 HA3 0.00 -0.04 0.28 -0.51 4.01 3.74 2jhxA1 VAL 108 H -0.01 0.39 -0.39 -0.55 8.24 7.68 2jhxA1 VAL 108 HA 0.09 0.05 0.42 -0.75 4.13 3.93 2jhxA1 VAL 108 HB 0.22 -0.04 0.06 -0.04 2.12 2.32 2jhxA1 VAL 108 HG13 0.12 0.02 -0.07 -0.04 0.97 1.00 2jhxA1 VAL 108 HG23 0.13 0.04 -0.13 -0.04 0.95 0.95 2jhxA1 GLU 109 H 0.11 0.05 0.22 -0.55 8.60 8.44 2jhxA1 GLU 109 HA 0.09 0.36 0.89 -0.75 4.29 4.87 2jhxA1 GLU 109 HB2 0.07 -0.10 0.17 -0.04 2.09 2.18 2jhxA1 GLU 109 HB3 0.04 0.01 0.01 -0.04 1.99 2.01 2jhxA1 GLU 109 HG2 0.02 0.07 -0.10 -0.04 2.34 2.30 2jhxA1 GLU 109 HG3 0.05 0.01 0.02 -0.04 2.34 2.38 2jhxA1 TYR 110 H -0.05 0.72 0.42 -0.55 8.29 8.83 2jhxA1 TYR 110 HA 0.03 0.23 0.69 -0.75 4.56 4.76 2jhxA1 TYR 110 HB2 0.04 0.01 -0.04 -0.04 3.06 3.03 2jhxA1 TYR 110 HB3 0.08 0.01 -0.32 -0.04 2.98 2.71 2jhxA1 TYR 110 HD2 0.06 0.10 -0.32 -0.04 7.15 6.95 2jhxA1 TYR 110 HE2 0.12 -0.02 -0.30 -0.04 6.85 6.61 2jhxA1 ARG 111 H 0.11 0.44 0.33 -0.55 8.46 8.78 2jhxA1 ARG 111 HA -0.12 0.28 0.77 -0.75 4.34 4.51 2jhxA1 ARG 111 HB2 -0.03 -0.09 0.01 -0.04 1.90 1.75 2jhxA1 ARG 111 HB3 -0.08 0.06 -0.01 -0.04 1.80 1.73 2jhxA1 ARG 111 HG2 -0.08 0.14 -0.37 -0.04 1.67 1.32 2jhxA1 ARG 111 HG3 -0.04 -0.11 -0.25 -0.04 1.67 1.22 2jhxA1 ARG 111 HD2 -0.05 -0.08 -0.08 -0.04 3.22 2.97 2jhxA1 ARG 111 HD3 -0.09 0.17 -0.08 -0.04 3.22 3.18 2jhxA1 ILE 112 H -0.04 0.20 0.15 -0.55 8.25 8.00 2jhxA1 ILE 112 HA 0.07 0.28 1.03 -0.75 4.18 4.80 2jhxA1 ILE 112 HB 0.05 -0.05 0.11 -0.04 1.89 1.96 2jhxA1 ILE 112 HG12 0.42 0.02 -0.10 -0.04 1.49 1.79 2jhxA1 ILE 112 HG13 0.37 -0.04 -0.31 -0.04 1.21 1.19 2jhxA1 ILE 112 HG23 0.12 0.00 -0.19 -0.04 0.93 0.82 2jhxA1 ILE 112 HD13 0.38 0.01 -0.11 -0.04 0.88 1.11 2jhxA1 LYS 113 H -0.05 0.75 0.32 -0.55 8.42 8.89 2jhxA1 LYS 113 HA -0.06 0.34 0.96 -0.75 4.32 4.81 2jhxA1 LYS 113 HB2 -0.07 -0.02 -0.09 -0.04 1.87 1.65 2jhxA1 LYS 113 HB3 -0.07 -0.04 0.12 -0.04 1.79 1.75 2jhxA1 LYS 113 HG2 0.05 -0.00 -0.41 -0.04 1.46 1.06 2jhxA1 LYS 113 HG3 -0.01 0.00 -0.20 -0.04 1.46 1.21 2jhxA1 LYS 113 HD2 -0.12 -0.00 -0.13 -0.04 1.69 1.40 2jhxA1 LYS 113 HD3 -0.10 -0.05 -0.14 -0.04 1.68 1.35 2jhxA1 LYS 113 HE2 -0.28 -0.01 -0.17 -0.04 2.99 2.49 2jhxA1 LYS 113 HE3 -0.37 0.02 -0.15 -0.04 2.99 2.45 2jhxA1 ILE 114 H 0.10 0.75 0.33 -0.55 8.25 8.88 2jhxA1 ILE 114 HA 0.00 0.28 1.09 -0.75 4.18 4.79 2jhxA1 ILE 114 HB 0.22 -0.05 0.11 -0.04 1.89 2.13 2jhxA1 ILE 114 HG12 -0.23 0.01 -0.18 -0.04 1.49 1.04 2jhxA1 ILE 114 HG13 -0.85 -0.02 -0.08 -0.04 1.21 0.21 2jhxA1 ILE 114 HG23 0.04 0.01 -0.13 -0.04 0.93 0.80 2jhxA1 ILE 114 HD13 0.02 0.03 -0.10 -0.04 0.88 0.79 2jhxA1 SER 115 H -0.00 0.66 0.34 -0.55 8.46 8.91 2jhxA1 SER 115 HA -0.01 0.37 1.01 -0.75 4.49 5.11 2jhxA1 SER 115 HB2 0.01 -0.14 0.08 -0.04 3.95 3.87 2jhxA1 SER 115 HB3 0.02 0.06 0.01 -0.04 3.93 3.98 2jhxA1 PHE 116 H -0.37 0.72 0.40 -0.55 8.34 8.54 2jhxA1 PHE 116 HA -0.18 0.09 0.92 -0.75 4.62 4.69 2jhxA1 PHE 116 HB2 -0.37 0.05 0.01 -0.04 3.15 2.79 2jhxA1 PHE 116 HB3 -0.51 -0.01 -0.29 -0.04 3.06 2.21 2jhxA1 PHE 116 HD2 -0.16 0.05 -0.37 -0.04 7.28 6.76 2jhxA1 PHE 116 HE2 -0.33 0.01 -0.24 -0.04 7.38 6.78 2jhxA1 PHE 116 HZ -1.67 0.03 -0.21 -0.04 7.32 5.43 2jhxA1 ARG 117 H 0.01 0.64 0.36 -0.55 8.46 8.91 2jhxA1 ARG 117 HA -0.16 0.12 0.85 -0.75 4.34 4.40 2jhxA1 ARG 117 HB2 -0.13 -0.03 0.07 -0.04 1.90 1.77 2jhxA1 ARG 117 HB3 -0.17 0.12 -0.07 -0.04 1.80 1.63 2jhxA1 ARG 117 HG2 -0.66 0.05 -0.11 -0.04 1.67 0.90 2jhxA1 ARG 117 HG3 -0.42 -0.12 -0.35 -0.04 1.67 0.74 2jhxA1 ARG 117 HD2 -0.91 -0.04 -0.08 -0.04 3.22 2.14 2jhxA1 ARG 117 HD3 -0.26 -0.01 -0.09 -0.04 3.22 2.82 2jhxA1 VAL 118 H 0.08 0.31 0.14 -0.55 8.24 8.21 2jhxA1 VAL 118 HA 0.08 0.32 0.88 -0.75 4.13 4.66 2jhxA1 VAL 118 HB 0.31 0.16 -0.19 -0.04 2.12 2.36 2jhxA1 VAL 118 HG13 0.11 -0.03 -0.26 -0.04 0.97 0.75 2jhxA1 VAL 118 HG23 0.24 -0.03 -0.24 -0.04 0.95 0.87 2jhxA1 ASN 119 H 0.04 0.50 0.31 -0.55 8.53 8.83 2jhxA1 ASN 119 HA 0.00 0.22 0.85 -0.75 4.76 5.07 2jhxA1 ASN 119 HB2 0.01 0.08 0.04 -0.04 2.88 2.97 2jhxA1 ASN 119 HB3 -0.00 -0.04 -0.01 -0.04 2.79 2.70 2jhxA1 ASN 119 HD21 -0.05 -0.10 -0.19 -0.04 7.03 6.65 2jhxA1 ASN 119 HD22 -0.01 0.52 -0.14 -0.04 7.74 8.07 2jhxA1 ARG 120 H 0.04 -0.05 0.16 -0.55 8.46 8.06 2jhxA1 ARG 120 HA 0.02 0.26 0.99 -0.75 4.34 4.86 2jhxA1 ARG 120 HB2 0.02 0.08 -0.15 -0.04 1.90 1.80 2jhxA1 ARG 120 HB3 0.03 -0.09 0.09 -0.04 1.80 1.79 2jhxA1 ARG 120 HG2 0.03 -0.03 -0.18 -0.04 1.67 1.44 2jhxA1 ARG 120 HG3 0.02 0.02 0.01 -0.04 1.67 1.68 2jhxA1 ARG 120 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 2jhxA1 ARG 120 HD3 0.02 0.02 -0.01 -0.04 3.22 3.20 2jhxA1 GLU 121 H 0.05 0.07 0.19 -0.55 8.60 8.36 2jhxA1 GLU 121 HA 0.04 0.20 0.92 -0.75 4.29 4.69 2jhxA1 GLU 121 HB2 0.04 -0.00 0.12 -0.04 2.09 2.20 2jhxA1 GLU 121 HB3 0.03 0.04 -0.23 -0.04 1.99 1.79 2jhxA1 GLU 121 HG2 0.05 -0.11 0.00 -0.04 2.34 2.24 2jhxA1 GLU 121 HG3 0.05 0.15 -0.18 -0.04 2.34 2.32 2jhxA1 ILE 122 H 0.04 0.10 0.17 -0.55 8.25 8.01 2jhxA1 ILE 122 HA 0.07 0.23 0.53 -0.75 4.18 4.26 2jhxA1 ILE 122 HB 0.04 -0.03 0.07 -0.04 1.89 1.93 2jhxA1 ILE 122 HG12 0.04 0.01 -0.08 -0.04 1.49 1.42 2jhxA1 ILE 122 HG13 0.04 -0.02 0.09 -0.04 1.21 1.28 2jhxA1 ILE 122 HG23 0.03 -0.02 -0.31 -0.04 0.93 0.59 2jhxA1 ILE 122 HD13 0.02 0.01 -0.02 -0.04 0.88 0.84 2jhxA1 VAL 123 H 0.09 0.64 0.35 -0.55 8.24 8.78 2jhxA1 VAL 123 HA 0.07 0.10 0.85 -0.75 4.13 4.40 2jhxA1 VAL 123 HB 0.09 0.01 0.16 -0.04 2.12 2.33 2jhxA1 VAL 123 HG13 0.12 -0.01 -0.09 -0.04 0.97 0.95 2jhxA1 VAL 123 HG23 0.07 0.05 -0.11 -0.04 0.95 0.92 2jhxA1 SER 124 H 0.05 0.17 0.15 -0.55 8.46 8.29 2jhxA1 SER 124 HA 0.04 0.11 0.84 -0.75 4.49 4.72 2jhxA1 SER 124 HB2 0.01 0.03 0.03 -0.04 3.95 3.99 2jhxA1 SER 124 HB3 0.02 0.05 -0.00 -0.04 3.93 3.96 2jhxA1 GLY 125 H 0.02 0.13 -0.02 -0.55 8.43 8.01 2jhxA1 GLY 125 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 2jhxA1 GLY 125 HA3 -0.01 0.01 0.27 -0.51 4.01 3.77 2jhxA1 MET 126 H 0.01 0.45 -0.06 -0.55 8.47 8.32 2jhxA1 MET 126 HA -0.17 0.25 0.74 -0.75 4.52 4.59 2jhxA1 MET 126 HB2 -0.09 0.08 0.11 -0.04 2.15 2.21 2jhxA1 MET 126 HB3 -0.53 0.00 0.01 -0.04 2.03 1.47 2jhxA1 MET 126 HG2 -0.07 0.01 -0.01 -0.04 2.63 2.52 2jhxA1 MET 126 HG3 0.02 -0.03 -0.06 -0.04 2.56 2.44 2jhxA1 MET 126 HE3 -0.64 -0.01 -0.18 -0.04 2.10 1.23 2jhxA1 LYS 127 H -0.47 0.61 0.34 -0.55 8.42 8.34 2jhxA1 LYS 127 HA -0.23 0.13 0.94 -0.75 4.32 4.41 2jhxA1 LYS 127 HB2 -0.12 0.09 -0.27 -0.04 1.87 1.52 2jhxA1 LYS 127 HB3 -0.14 -0.08 -0.07 -0.04 1.79 1.46 2jhxA1 LYS 127 HG2 -0.09 -0.00 -0.27 -0.04 1.46 1.05 2jhxA1 LYS 127 HG3 -0.08 0.03 -0.12 -0.04 1.46 1.25 2jhxA1 LYS 127 HD2 -0.06 0.00 -0.12 -0.04 1.69 1.46 2jhxA1 LYS 127 HD3 -0.07 -0.01 -0.13 -0.04 1.68 1.43 2jhxA1 LYS 127 HE2 -0.07 -0.01 -0.12 -0.04 2.99 2.75 2jhxA1 LYS 127 HE3 -0.07 -0.03 -0.12 -0.04 2.99 2.73 2jhxA1 TYR 128 H -0.05 0.67 0.34 -0.55 8.29 8.70 2jhxA1 TYR 128 HA -0.06 0.26 1.08 -0.75 4.56 5.09 2jhxA1 TYR 128 HB2 -0.02 -0.03 -0.01 -0.04 3.06 2.97 2jhxA1 TYR 128 HB3 0.01 -0.01 0.10 -0.04 2.98 3.05 2jhxA1 TYR 128 HD2 0.24 0.01 -0.08 -0.04 7.15 7.28 2jhxA1 TYR 128 HE2 0.12 -0.03 -0.15 -0.04 6.85 6.75 2jhxA1 ILE 129 H -0.33 0.70 0.42 -0.55 8.25 8.49 2jhxA1 ILE 129 HA -0.22 0.25 1.17 -0.75 4.18 4.64 2jhxA1 ILE 129 HB -0.08 -0.03 0.11 -0.04 1.89 1.85 2jhxA1 ILE 129 HG12 -0.12 -0.01 -0.12 -0.04 1.49 1.21 2jhxA1 ILE 129 HG13 -0.10 -0.10 -0.48 -0.04 1.21 0.50 2jhxA1 ILE 129 HG23 -0.23 0.00 -0.17 -0.04 0.93 0.49 2jhxA1 ILE 129 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.69 2jhxA1 GLN 130 H -0.21 0.72 0.36 -0.55 8.47 8.79 2jhxA1 GLN 130 HA -0.12 0.31 1.17 -0.75 4.36 4.96 2jhxA1 GLN 130 HB2 0.10 -0.03 0.06 -0.04 2.15 2.23 2jhxA1 GLN 130 HB3 0.05 0.01 -0.18 -0.04 2.02 1.86 2jhxA1 GLN 130 HG2 0.15 0.03 -0.11 -0.04 2.40 2.42 2jhxA1 GLN 130 HG3 -0.03 -0.04 -0.24 -0.04 2.39 2.04 2jhxA1 GLN 130 HE21 0.41 0.01 -0.15 -0.04 6.97 7.20 2jhxA1 GLN 130 HE22 0.23 -0.01 -0.15 -0.04 7.69 7.72 2jhxA1 HIS 131 H 0.15 0.71 0.32 -0.55 8.41 9.03 2jhxA1 HIS 131 HA -0.10 0.22 1.06 -0.75 4.63 5.05 2jhxA1 HIS 131 HB2 0.15 -0.08 0.21 -0.04 3.26 3.50 2jhxA1 HIS 131 HB3 -0.14 0.04 0.09 -0.04 3.20 3.15 2jhxA1 HIS 131 HD2 -0.07 0.20 -0.10 -0.04 6.97 6.95 2jhxA1 HIS 131 HE1 -0.04 -0.00 -0.07 -0.04 7.75 7.59 2jhxA1 THR 132 H -0.09 0.55 0.28 -0.55 8.28 8.47 2jhxA1 THR 132 HA 0.03 0.25 1.02 -0.75 4.39 4.94 2jhxA1 THR 132 HB -0.04 -0.09 0.11 -0.04 4.32 4.26 2jhxA1 THR 132 HG23 0.03 0.02 -0.09 -0.04 1.22 1.14 2jhxA1 TYR 133 H 0.22 0.82 0.43 -0.55 8.29 9.21 2jhxA1 TYR 133 HA 0.01 0.22 0.87 -0.75 4.56 4.91 2jhxA1 TYR 133 HB2 -0.03 -0.04 -0.03 -0.04 3.06 2.92 2jhxA1 TYR 133 HB3 -0.02 -0.13 -0.27 -0.04 2.98 2.52 2jhxA1 TYR 133 HD2 -0.03 0.08 -0.49 -0.04 7.15 6.67 2jhxA1 TYR 133 HE2 -0.03 0.01 -0.10 -0.04 6.85 6.70 2jhxA1 ARG 134 H 0.08 0.76 0.22 -0.55 8.46 8.96 2jhxA1 ARG 134 HA -0.10 0.18 0.92 -0.75 4.34 4.58 2jhxA1 ARG 134 HB2 0.01 -0.00 -0.03 -0.04 1.90 1.84 2jhxA1 ARG 134 HB3 -0.04 0.00 0.13 -0.04 1.80 1.86 2jhxA1 ARG 134 HG2 -0.21 -0.04 -0.03 -0.04 1.67 1.34 2jhxA1 ARG 134 HG3 -0.67 0.20 0.15 -0.04 1.67 1.31 2jhxA1 ARG 134 HD2 -0.06 -0.03 -0.02 -0.04 3.22 3.07 2jhxA1 ARG 134 HD3 -0.09 -0.05 -0.01 -0.04 3.22 3.03 2jhxA1 LYS 135 H -0.07 0.24 0.08 -0.55 8.42 8.11 2jhxA1 LYS 135 HA -0.03 0.04 0.31 -0.75 4.32 3.88 2jhxA1 LYS 135 HB2 -0.03 0.14 0.00 -0.04 1.87 1.93 2jhxA1 LYS 135 HB3 -0.03 0.00 0.19 -0.04 1.79 1.92 2jhxA1 LYS 135 HG2 -0.10 -0.00 -0.08 -0.04 1.46 1.23 2jhxA1 LYS 135 HG3 -0.06 0.03 -0.00 -0.04 1.46 1.38 2jhxA1 LYS 135 HD2 -0.04 0.00 0.05 -0.04 1.69 1.66 2jhxA1 LYS 135 HD3 -0.06 -0.02 0.08 -0.04 1.68 1.64 2jhxA1 LYS 135 HE2 -0.10 0.05 0.08 -0.04 2.99 2.97 2jhxA1 LYS 135 HE3 -0.06 0.01 0.04 -0.04 2.99 2.94 2jhxA1 GLY 136 H 0.03 0.02 -0.35 -0.55 8.43 7.59 2jhxA1 GLY 136 HA2 0.00 -0.02 0.19 -0.51 4.01 3.67 2jhxA1 GLY 136 HA3 0.01 0.13 0.38 -0.51 4.01 4.02 2jhxA1 VAL 137 H 0.08 0.46 -0.48 -0.55 8.24 7.75 2jhxA1 VAL 137 HA 0.09 0.12 0.81 -0.75 4.13 4.40 2jhxA1 VAL 137 HB 0.02 0.07 0.11 -0.04 2.12 2.28 2jhxA1 VAL 137 HG13 -0.00 0.03 -0.09 -0.04 0.97 0.87 2jhxA1 VAL 137 HG23 0.02 0.04 -0.05 -0.04 0.95 0.91 2jhxA1 LYS 138 H -0.02 0.15 0.14 -0.55 8.42 8.14 2jhxA1 LYS 138 HA -0.69 0.08 0.58 -0.75 4.32 3.54 2jhxA1 LYS 138 HB2 -0.40 -0.01 0.09 -0.04 1.87 1.51 2jhxA1 LYS 138 HB3 -0.17 -0.01 0.11 -0.04 1.79 1.69 2jhxA1 LYS 138 HG2 -0.23 -0.03 -0.20 -0.04 1.46 0.96 2jhxA1 LYS 138 HG3 -0.64 0.08 0.04 -0.04 1.46 0.90 2jhxA1 LYS 138 HD2 -0.16 -0.02 -0.03 -0.04 1.69 1.44 2jhxA1 LYS 138 HD3 -0.08 -0.01 -0.05 -0.04 1.68 1.49 2jhxA1 LYS 138 HE2 -0.06 -0.03 -0.19 -0.04 2.99 2.68 2jhxA1 LYS 138 HE3 0.06 0.03 0.01 -0.04 2.99 3.05 2jhxA1 ILE 139 H -0.19 0.58 0.47 -0.55 8.25 8.56 2jhxA1 ILE 139 HA -0.06 0.20 1.00 -0.75 4.18 4.57 2jhxA1 ILE 139 HB 0.00 -0.03 0.08 -0.04 1.89 1.90 2jhxA1 ILE 139 HG12 0.04 -0.01 -0.21 -0.04 1.49 1.26 2jhxA1 ILE 139 HG13 0.00 -0.01 -0.19 -0.04 1.21 0.97 2jhxA1 ILE 139 HG23 0.01 0.04 -0.13 -0.04 0.93 0.80 2jhxA1 ILE 139 HD13 0.19 -0.00 -0.11 -0.04 0.88 0.92 2jhxA1 ASP 140 H -0.15 0.36 0.33 -0.55 8.40 8.40 2jhxA1 ASP 140 HA -0.08 0.13 0.68 -0.75 4.63 4.61 2jhxA1 ASP 140 HB2 -0.05 0.04 -0.34 -0.04 2.71 2.32 2jhxA1 ASP 140 HB3 -0.07 -0.09 -0.04 -0.04 2.70 2.46 2jhxA1 LYS 141 H -0.12 0.32 0.21 -0.55 8.42 8.27 2jhxA1 LYS 141 HA -0.27 0.26 0.91 -0.75 4.32 4.46 2jhxA1 LYS 141 HB2 -0.19 0.01 -0.03 -0.04 1.87 1.62 2jhxA1 LYS 141 HB3 -0.16 -0.02 0.07 -0.04 1.79 1.64 2jhxA1 LYS 141 HG2 -0.31 -0.03 -0.26 -0.04 1.46 0.82 2jhxA1 LYS 141 HG3 -0.83 0.03 -0.05 -0.04 1.46 0.57 2jhxA1 LYS 141 HD2 -0.11 0.00 -0.06 -0.04 1.69 1.48 2jhxA1 LYS 141 HD3 -0.11 -0.01 -0.06 -0.04 1.68 1.46 2jhxA1 LYS 141 HE2 -0.03 0.00 -0.07 -0.04 2.99 2.85 2jhxA1 LYS 141 HE3 -0.12 -0.02 -0.10 -0.04 2.99 2.71 2jhxA1 THR 142 H -0.24 0.69 0.31 -0.55 8.28 8.49 2jhxA1 THR 142 HA -0.25 0.13 0.86 -0.75 4.39 4.38 2jhxA1 THR 142 HB -0.17 -0.03 0.09 -0.04 4.32 4.17 2jhxA1 THR 142 HG23 -0.68 0.01 -0.07 -0.04 1.22 0.45 2jhxA1 ASP 143 H -0.29 0.21 0.17 -0.55 8.40 7.95 2jhxA1 ASP 143 HA -0.19 0.18 0.93 -0.75 4.63 4.80 2jhxA1 ASP 143 HB2 -0.15 -0.01 0.10 -0.04 2.71 2.61 2jhxA1 ASP 143 HB3 -0.11 0.01 -0.08 -0.04 2.70 2.48 2jhxA1 TYR 144 H 0.08 0.73 0.33 -0.55 8.29 8.87 2jhxA1 TYR 144 HA 0.08 0.15 0.93 -0.75 4.56 4.96 2jhxA1 TYR 144 HB2 0.20 -0.07 0.11 -0.04 3.06 3.26 2jhxA1 TYR 144 HB3 0.39 0.07 -0.03 -0.04 2.98 3.37 2jhxA1 TYR 144 HD2 0.19 0.09 -0.08 -0.04 7.15 7.31 2jhxA1 TYR 144 HE2 0.10 0.01 -0.08 -0.04 6.85 6.85 2jhxA1 MET 145 H 0.10 0.18 0.13 -0.55 8.47 8.33 2jhxA1 MET 145 HA -0.06 0.08 0.67 -0.75 4.52 4.45 2jhxA1 MET 145 HB2 0.02 -0.00 0.11 -0.04 2.15 2.24 2jhxA1 MET 145 HB3 0.03 0.02 0.01 -0.04 2.03 2.05 2jhxA1 MET 145 HG2 -0.03 0.00 -0.02 -0.04 2.63 2.54 2jhxA1 MET 145 HG3 -0.01 -0.01 -0.01 -0.04 2.56 2.49 2jhxA1 MET 145 HE3 0.00 -0.03 -0.02 -0.04 2.10 2.00 2jhxA1 VAL 146 H -0.18 0.56 0.33 -0.55 8.24 8.41 2jhxA1 VAL 146 HA -0.36 0.13 0.60 -0.75 4.13 3.75 2jhxA1 VAL 146 HB -0.33 -0.01 -0.25 -0.04 2.12 1.49 2jhxA1 VAL 146 HG13 -0.07 -0.00 -0.20 -0.04 0.97 0.65 2jhxA1 VAL 146 HG23 -0.95 0.00 -0.20 -0.04 0.95 -0.23 2jhxA1 GLY 147 H -0.01 0.37 0.19 -0.55 8.43 8.43 2jhxA1 GLY 147 HA2 0.03 -0.03 0.28 -0.51 4.01 3.78 2jhxA1 GLY 147 HA3 0.07 0.27 0.80 -0.51 4.01 4.64 2jhxA1 SER 148 H -0.08 0.23 0.22 -0.55 8.46 8.29 2jhxA1 SER 148 HA 0.08 0.24 0.99 -0.75 4.49 5.04 2jhxA1 SER 148 HB2 -0.06 0.05 0.18 -0.04 3.95 4.07 2jhxA1 SER 148 HB3 -0.01 0.06 0.02 -0.04 3.93 3.96 2jhxA1 TYR 149 H 0.17 0.56 0.36 -0.55 8.29 8.83 2jhxA1 TYR 149 HA -0.10 0.15 0.91 -0.75 4.56 4.76 2jhxA1 TYR 149 HB2 -0.01 -0.05 0.03 -0.04 3.06 3.00 2jhxA1 TYR 149 HB3 -0.32 0.15 -0.08 -0.04 2.98 2.69 2jhxA1 TYR 149 HD2 -1.00 0.03 -0.33 -0.04 7.15 5.81 2jhxA1 TYR 149 HE2 -0.06 0.01 -0.36 -0.04 6.85 6.40 2jhxA1 GLY 150 H 0.05 0.17 0.09 -0.55 8.43 8.20 2jhxA1 GLY 150 HA2 0.10 0.08 0.72 -0.51 4.01 4.39 2jhxA1 GLY 150 HA3 0.08 0.05 0.27 -0.51 4.01 3.91 2jhxA1 PRO 151 HA 0.14 0.22 0.21 -0.51 4.44 4.49 2jhxA1 PRO 151 HB2 0.04 0.15 -0.34 -0.04 2.28 2.08 2jhxA1 PRO 151 HB3 0.06 -0.23 -0.63 -0.04 2.02 1.18 2jhxA1 PRO 151 HG2 0.05 0.03 -0.09 -0.04 2.03 1.97 2jhxA1 PRO 151 HG3 0.05 0.25 -0.34 -0.04 2.03 1.95 2jhxA1 PRO 151 HD2 0.07 0.05 0.05 -0.04 3.68 3.81 2jhxA1 PRO 151 HD3 0.07 -0.01 -0.25 -0.04 3.65 3.42 2jhxA1 ARG 152 H 0.02 0.67 0.34 -0.55 8.46 8.93 2jhxA1 ARG 152 HA -0.01 0.06 0.37 -0.75 4.34 4.01 2jhxA1 ARG 152 HB2 -0.07 -0.16 0.19 -0.04 1.90 1.82 2jhxA1 ARG 152 HB3 0.02 0.14 -0.03 -0.04 1.80 1.88 2jhxA1 ARG 152 HG2 -0.47 0.02 -0.09 -0.04 1.67 1.09 2jhxA1 ARG 152 HG3 -0.34 0.03 -0.25 -0.04 1.67 1.06 2jhxA1 ARG 152 HD2 -0.17 -0.09 -0.01 -0.04 3.22 2.90 2jhxA1 ARG 152 HD3 -0.17 -0.01 -0.07 -0.04 3.22 2.93 2jhxA1 ALA 153 H -0.07 0.09 0.15 -0.55 8.40 8.02 2jhxA1 ALA 153 HA -0.08 0.13 0.43 -0.75 4.34 4.07 2jhxA1 ALA 153 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 2jhxA1 GLU 154 H -0.16 0.00 -0.04 -0.55 8.60 7.85 2jhxA1 GLU 154 HA -0.07 0.08 0.49 -0.75 4.29 4.04 2jhxA1 GLU 154 HB2 -0.18 0.03 -0.00 -0.04 2.09 1.90 2jhxA1 GLU 154 HB3 -0.06 0.05 0.05 -0.04 1.99 1.98 2jhxA1 GLU 154 HG2 -0.05 0.03 0.01 -0.04 2.34 2.29 2jhxA1 GLU 154 HG3 -0.04 0.01 -0.03 -0.04 2.34 2.23 2jhxA1 HIS 155 H 0.13 0.04 0.14 -0.55 8.41 8.18 2jhxA1 HIS 155 HA -0.34 0.09 0.49 -0.75 4.63 4.12 2jhxA1 HIS 155 HB2 -0.22 -0.07 0.02 -0.04 3.26 2.95 2jhxA1 HIS 155 HB3 -0.51 0.09 -0.01 -0.04 3.20 2.72 2jhxA1 HIS 155 HD2 -0.13 -0.07 -0.16 -0.04 6.97 6.57 2jhxA1 HIS 155 HE1 -0.06 0.01 -0.02 -0.04 7.75 7.64 2jhxA1 TYR 156 H -0.55 0.65 0.43 -0.55 8.29 8.27 2jhxA1 TYR 156 HA -0.35 0.15 0.83 -0.75 4.56 4.44 2jhxA1 TYR 156 HB2 -2.00 -0.03 0.01 -0.04 3.06 1.00 2jhxA1 TYR 156 HB3 -0.68 0.00 -0.03 -0.04 2.98 2.23 2jhxA1 TYR 156 HD2 -0.17 -0.04 -0.03 -0.04 7.15 6.86 2jhxA1 TYR 156 HE2 0.08 0.01 -0.01 -0.04 6.85 6.90 2jhxA1 HIS 157 H 0.06 0.27 0.14 -0.55 8.41 8.33 2jhxA1 HIS 157 HA 0.05 0.27 0.86 -0.75 4.63 5.05 2jhxA1 HIS 157 HB2 0.02 -0.02 -0.00 -0.04 3.26 3.22 2jhxA1 HIS 157 HB3 -0.00 -0.01 -0.11 -0.04 3.20 3.03 2jhxA1 HIS 157 HD2 -0.03 0.02 -0.14 -0.04 6.97 6.77 2jhxA1 HIS 157 HE1 -0.18 -0.04 -0.14 -0.04 7.75 7.35 2jhxA1 PHE 158 H 0.34 0.74 0.28 -0.55 8.34 9.15 2jhxA1 PHE 158 HA 0.18 0.18 0.90 -0.75 4.62 5.13 2jhxA1 PHE 158 HB2 0.30 0.01 -0.01 -0.04 3.15 3.41 2jhxA1 PHE 158 HB3 0.20 -0.04 0.13 -0.04 3.06 3.31 2jhxA1 PHE 158 HD2 0.08 -0.03 -0.06 -0.04 7.28 7.22 2jhxA1 PHE 158 HE2 0.01 0.01 -0.09 -0.04 7.38 7.27 2jhxA1 PHE 158 HZ 0.17 -0.05 -0.14 -0.04 7.32 7.26 2jhxA1 LEU 159 H -0.48 0.23 0.12 -0.55 8.37 7.70 2jhxA1 LEU 159 HA -0.31 0.28 1.11 -0.75 4.35 4.67 2jhxA1 LEU 159 HB2 -0.19 -0.03 0.08 -0.04 1.64 1.46 2jhxA1 LEU 159 HB3 -0.18 0.13 -0.05 -0.04 1.64 1.50 2jhxA1 LEU 159 HG -0.10 0.01 -0.17 -0.04 1.64 1.33 2jhxA1 LEU 159 HD13 -0.03 -0.04 -0.30 -0.04 0.93 0.53 2jhxA1 LEU 159 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 2jhxA1 THR 160 H -0.32 0.49 0.29 -0.55 8.28 8.19 2jhxA1 THR 160 HA -0.28 0.07 0.52 -0.75 4.39 3.94 2jhxA1 THR 160 HB -0.19 0.06 0.13 -0.04 4.32 4.28 2jhxA1 THR 160 HG23 -0.47 0.03 0.02 -0.04 1.22 0.76 2jhxA1 PRO 161 HA -0.03 0.06 0.59 -0.51 4.44 4.55 2jhxA1 PRO 161 HB2 0.04 0.11 -0.08 -0.04 2.28 2.30 2jhxA1 PRO 161 HB3 0.03 -0.00 0.13 -0.04 2.02 2.14 2jhxA1 PRO 161 HG2 0.15 0.03 0.08 -0.04 2.03 2.25 2jhxA1 PRO 161 HG3 0.10 0.04 0.10 -0.04 2.03 2.24 2jhxA1 PRO 161 HD2 0.28 0.07 0.18 -0.04 3.68 4.16 2jhxA1 PRO 161 HD3 0.21 0.12 0.22 -0.04 3.65 4.15 2jhxA1 VAL 162 H -0.03 0.05 0.14 -0.55 8.24 7.85 2jhxA1 VAL 162 HA -0.09 0.15 0.42 -0.75 4.13 3.85 2jhxA1 VAL 162 HB -0.02 -0.05 0.11 -0.04 2.12 2.12 2jhxA1 VAL 162 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 2jhxA1 VAL 162 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.89 2jhxA1 GLU 163 H -0.27 0.66 0.43 -0.55 8.60 8.87 2jhxA1 GLU 163 HA -0.08 0.11 0.68 -0.75 4.29 4.24 2jhxA1 GLU 163 HB2 -0.11 -0.00 0.07 -0.04 2.09 2.00 2jhxA1 GLU 163 HB3 -0.12 0.03 -0.09 -0.04 1.99 1.77 2jhxA1 GLU 163 HG2 -1.01 0.04 -0.02 -0.04 2.34 1.30 2jhxA1 GLU 163 HG3 -0.47 0.02 -0.28 -0.04 2.34 1.58 2jhxA1 GLU 164 H -0.03 0.15 0.09 -0.55 8.60 8.27 2jhxA1 GLU 164 HA 0.06 0.25 0.82 -0.75 4.29 4.68 2jhxA1 GLU 164 HB2 0.01 -0.09 0.04 -0.04 2.09 2.01 2jhxA1 GLU 164 HB3 0.03 0.16 -0.13 -0.04 1.99 2.02 2jhxA1 GLU 164 HG2 0.03 0.10 -0.13 -0.04 2.34 2.31 2jhxA1 GLU 164 HG3 0.01 -0.11 -0.18 -0.04 2.34 2.02 2jhxA1 ALA 165 H 0.21 0.69 0.03 -0.55 8.40 8.77 2jhxA1 ALA 165 HA 0.19 0.05 0.43 -0.75 4.34 4.26 2jhxA1 ALA 165 HB3 0.04 -0.04 0.00 -0.04 1.41 1.37 2jhxA1 PRO 166 HA -0.00 0.06 0.42 -0.51 4.44 4.40 2jhxA1 PRO 166 HB2 0.02 0.09 -0.12 -0.04 2.28 2.23 2jhxA1 PRO 166 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 2jhxA1 PRO 166 HG2 -0.41 0.09 0.01 -0.04 2.03 1.69 2jhxA1 PRO 166 HG3 -0.17 0.03 0.04 -0.04 2.03 1.89 2jhxA1 PRO 166 HD2 -0.07 0.06 0.10 -0.04 3.68 3.73 2jhxA1 PRO 166 HD3 -0.05 0.12 0.16 -0.04 3.65 3.83 2jhxA1 LYS 167 H 0.01 0.26 0.16 -0.55 8.42 8.30 2jhxA1 LYS 167 HA -0.00 0.09 0.72 -0.75 4.32 4.38 2jhxA1 LYS 167 HB2 -0.00 0.09 -0.31 -0.04 1.87 1.61 2jhxA1 LYS 167 HB3 0.00 -0.00 -0.04 -0.04 1.79 1.72 2jhxA1 LYS 167 HG2 -0.00 -0.06 -0.15 -0.04 1.46 1.21 2jhxA1 LYS 167 HG3 -0.02 -0.00 -0.12 -0.04 1.46 1.28 2jhxA1 LYS 167 HD2 -0.00 0.06 -0.13 -0.04 1.69 1.58 2jhxA1 LYS 167 HD3 0.00 -0.02 -0.09 -0.04 1.68 1.53 2jhxA1 LYS 167 HE2 -0.01 -0.07 -0.06 -0.04 2.99 2.81 2jhxA1 LYS 167 HE3 -0.01 0.10 -0.11 -0.04 2.99 2.94 2jhxA1 GLY 168 H -0.00 0.13 -0.01 -0.55 8.43 8.00 2jhxA1 GLY 168 HA2 0.00 0.02 0.36 -0.51 4.01 3.88 2jhxA1 GLY 168 HA3 0.01 0.21 0.73 -0.51 4.01 4.45 2jhxA1 MET 169 H 0.00 0.17 0.13 -0.55 8.47 8.22 2jhxA1 MET 169 HA 0.00 0.06 0.21 -0.75 4.52 4.04 2jhxA1 MET 169 HB2 -0.00 -0.01 0.16 -0.04 2.15 2.26 2jhxA1 MET 169 HB3 0.00 0.01 0.11 -0.04 2.03 2.12 2jhxA1 MET 169 HG2 -0.00 0.06 -0.03 -0.04 2.63 2.62 2jhxA1 MET 169 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.55 2jhxA1 MET 169 HE3 -0.00 0.01 -0.15 -0.04 2.10 1.91 2jhxA1 LEU 170 H 0.01 0.04 -0.20 -0.55 8.37 7.67 2jhxA1 LEU 170 HA 0.00 0.08 0.25 -0.75 4.35 3.94 2jhxA1 LEU 170 HB2 0.01 -0.02 0.01 -0.04 1.64 1.61 2jhxA1 LEU 170 HB3 0.01 0.06 0.02 -0.04 1.64 1.69 2jhxA1 LEU 170 HG 0.00 -0.10 0.03 -0.04 1.64 1.54 2jhxA1 LEU 170 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 2jhxA1 LEU 170 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 2jhxA1 ALA 171 H 0.03 0.29 -0.45 -0.55 8.40 7.72 2jhxA1 ALA 171 HA 0.10 0.14 0.59 -0.75 4.34 4.42 2jhxA1 ALA 171 HB3 0.06 -0.02 -0.10 -0.04 1.41 1.31 2jhxA1 ARG 172 H 0.03 0.29 -0.27 -0.55 8.46 7.96 2jhxA1 ARG 172 HA 0.09 0.04 0.48 -0.75 4.34 4.19 2jhxA1 ARG 172 HB2 0.01 0.07 0.04 -0.04 1.90 1.97 2jhxA1 ARG 172 HB3 0.01 0.10 0.11 -0.04 1.80 1.98 2jhxA1 ARG 172 HG2 -0.01 -0.02 -0.29 -0.04 1.67 1.32 2jhxA1 ARG 172 HG3 0.01 0.05 -0.29 -0.04 1.67 1.40 2jhxA1 ARG 172 HD2 -0.00 0.05 -0.01 -0.04 3.22 3.21 2jhxA1 ARG 172 HD3 -0.01 -0.08 -0.04 -0.04 3.22 3.05 2jhxA1 GLY 173 H 0.06 0.50 0.35 -0.55 8.43 8.79 2jhxA1 GLY 173 HA2 -0.01 -0.04 0.34 -0.51 4.01 3.79 2jhxA1 GLY 173 HA3 -0.07 0.22 0.92 -0.51 4.01 4.57 2jhxA1 SER 174 H -0.11 0.11 0.21 -0.55 8.46 8.12 2jhxA1 SER 174 HA 0.04 0.24 0.81 -0.75 4.49 4.83 2jhxA1 SER 174 HB2 -0.07 -0.06 0.15 -0.04 3.95 3.93 2jhxA1 SER 174 HB3 -0.02 0.06 0.04 -0.04 3.93 3.96 2jhxA1 TYR 175 H 0.15 0.79 0.54 -0.55 8.29 9.22 2jhxA1 TYR 175 HA -0.01 0.13 0.96 -0.75 4.56 4.89 2jhxA1 TYR 175 HB2 -0.05 -0.08 0.11 -0.04 3.06 3.01 2jhxA1 TYR 175 HB3 -0.05 0.04 0.12 -0.04 2.98 3.05 2jhxA1 TYR 175 HD2 -0.01 0.02 -0.12 -0.04 7.15 6.99 2jhxA1 TYR 175 HE2 -0.00 0.03 -0.13 -0.04 6.85 6.71 2jhxA1 SER 176 H 0.09 0.48 0.35 -0.55 8.46 8.83 2jhxA1 SER 176 HA -0.10 0.28 1.22 -0.75 4.49 5.13 2jhxA1 SER 176 HB2 -0.09 0.07 0.08 -0.04 3.95 3.96 2jhxA1 SER 176 HB3 -0.04 0.01 -0.01 -0.04 3.93 3.86 2jhxA1 ILE 177 H -0.39 0.77 0.41 -0.55 8.25 8.49 2jhxA1 ILE 177 HA -0.13 0.31 1.12 -0.75 4.18 4.72 2jhxA1 ILE 177 HB -1.94 -0.05 -0.01 -0.04 1.89 -0.16 2jhxA1 ILE 177 HG12 -0.29 0.06 -0.21 -0.04 1.49 1.01 2jhxA1 ILE 177 HG13 -0.72 -0.04 -0.40 -0.04 1.21 0.01 2jhxA1 ILE 177 HG23 -0.09 -0.01 -0.26 -0.04 0.93 0.53 2jhxA1 ILE 177 HD13 -0.64 -0.00 -0.19 -0.04 0.88 0.01 2jhxA1 LYS 178 H 0.06 0.67 0.35 -0.55 8.42 8.95 2jhxA1 LYS 178 HA -0.08 0.17 0.97 -0.75 4.32 4.63 2jhxA1 LYS 178 HB2 0.12 -0.03 0.19 -0.04 1.87 2.11 2jhxA1 LYS 178 HB3 -0.06 0.03 0.02 -0.04 1.79 1.73 2jhxA1 LYS 178 HG2 -0.11 0.03 -0.01 -0.04 1.46 1.32 2jhxA1 LYS 178 HG3 -0.21 -0.04 -0.16 -0.04 1.46 1.01 2jhxA1 LYS 178 HD2 -0.15 -0.01 -0.05 -0.04 1.69 1.44 2jhxA1 LYS 178 HD3 -0.13 0.01 -0.05 -0.04 1.68 1.46 2jhxA1 LYS 178 HE2 -0.25 0.00 -0.07 -0.04 2.99 2.63 2jhxA1 LYS 178 HE3 -0.76 -0.02 -0.10 -0.04 2.99 2.07 2jhxA1 SER 179 H -0.30 0.80 0.39 -0.55 8.46 8.79 2jhxA1 SER 179 HA -0.25 0.31 1.04 -0.75 4.49 4.84 2jhxA1 SER 179 HB2 -2.08 -0.01 0.06 -0.04 3.95 1.88 2jhxA1 SER 179 HB3 -1.11 -0.01 -0.05 -0.04 3.93 2.72 2jhxA1 ARG 180 H -0.24 0.59 0.43 -0.55 8.46 8.69 2jhxA1 ARG 180 HA 0.08 0.24 1.00 -0.75 4.34 4.91 2jhxA1 ARG 180 HB2 0.01 -0.05 0.07 -0.04 1.90 1.89 2jhxA1 ARG 180 HB3 0.06 0.01 -0.04 -0.04 1.80 1.80 2jhxA1 ARG 180 HG2 0.02 -0.02 -0.06 -0.04 1.67 1.58 2jhxA1 ARG 180 HG3 0.03 0.08 0.10 -0.04 1.67 1.84 2jhxA1 ARG 180 HD2 -0.04 -0.07 -0.80 -0.04 3.22 2.28 2jhxA1 ARG 180 HD3 0.05 -0.02 -0.20 -0.04 3.22 3.00 2jhxA1 PHE 181 H 0.45 0.66 0.36 -0.55 8.34 9.26 2jhxA1 PHE 181 HA 0.23 0.24 1.08 -0.75 4.62 5.42 2jhxA1 PHE 181 HB2 0.54 -0.01 -0.00 -0.04 3.15 3.63 2jhxA1 PHE 181 HB3 0.32 -0.10 0.16 -0.04 3.06 3.40 2jhxA1 PHE 181 HD2 0.15 -0.04 -0.12 -0.04 7.28 7.22 2jhxA1 PHE 181 HE2 -0.44 -0.01 -0.13 -0.04 7.38 6.75 2jhxA1 PHE 181 HZ -1.54 0.00 -0.16 -0.04 7.32 5.58 2jhxA1 THR 182 H -0.29 0.70 0.40 -0.55 8.28 8.54 2jhxA1 THR 182 HA 0.05 0.26 0.90 -0.75 4.39 4.85 2jhxA1 THR 182 HB 0.01 -0.01 -0.26 -0.04 4.32 4.02 2jhxA1 THR 182 HG23 -0.06 0.03 -0.10 -0.04 1.22 1.05 2jhxA1 ASP 183 H -0.04 0.14 0.24 -0.55 8.40 8.19 2jhxA1 ASP 183 HA -0.05 0.38 0.54 -0.75 4.63 4.75 2jhxA1 ASP 183 HB2 0.07 0.19 0.09 -0.04 2.71 3.01 2jhxA1 ASP 183 HB3 0.17 0.10 -0.19 -0.04 2.70 2.74 2jhxA1 ASP 184 H 0.01 0.50 0.21 -0.55 8.40 8.57 2jhxA1 ASP 184 HA -0.02 0.18 0.49 -0.75 4.63 4.52 2jhxA1 ASP 184 HB2 -0.01 0.03 0.12 -0.04 2.71 2.81 2jhxA1 ASP 184 HB3 -0.01 0.02 0.06 -0.04 2.70 2.73 2jhxA1 ASP 185 H 0.01 0.03 -0.21 -0.55 8.40 7.68 2jhxA1 ASP 185 HA -0.00 0.20 0.68 -0.75 4.63 4.76 2jhxA1 ASP 185 HB2 0.01 -0.08 0.03 -0.04 2.71 2.62 2jhxA1 ASP 185 HB3 -0.00 0.06 0.09 -0.04 2.70 2.80 2jhxA1 LYS 186 H -0.02 0.42 -0.40 -0.55 8.42 7.86 2jhxA1 LYS 186 HA -0.04 0.05 0.29 -0.75 4.32 3.86 2jhxA1 LYS 186 HB2 -0.02 0.15 -0.04 -0.04 1.87 1.92 2jhxA1 LYS 186 HB3 -0.02 -0.03 0.16 -0.04 1.79 1.86 2jhxA1 LYS 186 HG2 -0.02 0.00 -0.00 -0.04 1.46 1.40 2jhxA1 LYS 186 HG3 -0.02 0.06 -0.20 -0.04 1.46 1.26 2jhxA1 LYS 186 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 2jhxA1 LYS 186 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2jhxA1 LYS 186 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2jhxA1 LYS 186 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2jhxA1 THR 187 H -0.09 -0.11 -0.24 -0.55 8.28 7.29 2jhxA1 THR 187 HA -0.11 0.14 0.38 -0.75 4.39 4.04 2jhxA1 THR 187 HB -0.65 -0.08 -0.01 -0.04 4.32 3.54 2jhxA1 THR 187 HG23 -0.24 0.03 -0.18 -0.04 1.22 0.79 2jhxA1 ASP 188 H -0.07 0.18 0.10 -0.55 8.40 8.05 2jhxA1 ASP 188 HA 0.02 0.14 0.67 -0.75 4.63 4.71 2jhxA1 ASP 188 HB2 0.01 0.05 0.08 -0.04 2.71 2.80 2jhxA1 ASP 188 HB3 0.02 -0.01 0.20 -0.04 2.70 2.87 2jhxA1 HIS 189 H 0.03 0.50 0.11 -0.55 8.41 8.51 2jhxA1 HIS 189 HA 0.11 0.02 0.41 -0.75 4.63 4.43 2jhxA1 HIS 189 HB2 0.39 0.13 0.02 -0.04 3.26 3.75 2jhxA1 HIS 189 HB3 0.16 -0.06 -0.08 -0.04 3.20 3.17 2jhxA1 HIS 189 HD2 0.14 0.06 -0.27 -0.04 6.97 6.85 2jhxA1 HIS 189 HE1 0.07 -0.03 -0.05 -0.04 7.75 7.69 2jhxA1 LEU 190 H 0.38 0.33 0.13 -0.55 8.37 8.67 2jhxA1 LEU 190 HA 0.24 0.13 0.28 -0.75 4.35 4.25 2jhxA1 LEU 190 HB2 0.16 0.06 -0.07 -0.04 1.64 1.75 2jhxA1 LEU 190 HB3 0.44 -0.11 -0.08 -0.04 1.64 1.85 2jhxA1 LEU 190 HG 0.36 0.01 -0.07 -0.04 1.64 1.90 2jhxA1 LEU 190 HD13 0.09 0.01 0.15 -0.04 0.93 1.14 2jhxA1 LEU 190 HD23 -0.27 0.02 -0.06 -0.04 0.89 0.54 2jhxA1 SER 191 H 0.31 0.28 0.16 -0.55 8.46 8.67 2jhxA1 SER 191 HA 0.28 0.28 1.00 -0.75 4.49 5.30 2jhxA1 SER 191 HB2 0.15 -0.03 0.11 -0.04 3.95 4.14 2jhxA1 SER 191 HB3 0.11 0.06 0.07 -0.04 3.93 4.12 2jhxA1 TRP 192 H 0.01 0.66 0.34 -0.55 7.97 8.43 2jhxA1 TRP 192 HA 0.17 0.10 0.63 -0.75 4.62 4.77 2jhxA1 TRP 192 HB2 0.37 0.02 0.10 -0.04 3.23 3.68 2jhxA1 TRP 192 HB3 0.23 0.08 -0.23 -0.04 3.23 3.27 2jhxA1 TRP 192 HD1 0.43 0.07 -0.31 -0.04 7.22 7.37 2jhxA1 TRP 192 HE1 -0.24 -0.02 -0.19 -0.04 10.20 9.71 2jhxA1 TRP 192 HE3 0.22 -0.12 -0.58 -0.04 7.59 7.07 2jhxA1 TRP 192 HZ2 0.16 -0.00 -0.15 -0.04 7.44 7.41 2jhxA1 TRP 192 HZ3 0.28 0.03 -0.24 -0.04 7.13 7.16 2jhxA1 TRP 192 HH2 0.33 -0.00 -0.18 -0.04 7.19 7.29 2jhxA1 GLU 193 H 0.47 0.25 0.21 -0.55 8.60 8.98 2jhxA1 GLU 193 HA 0.11 0.33 1.15 -0.75 4.29 5.13 2jhxA1 GLU 193 HB2 0.05 -0.04 -0.03 -0.04 2.09 2.03 2jhxA1 GLU 193 HB3 0.14 -0.03 0.08 -0.04 1.99 2.14 2jhxA1 GLU 193 HG2 0.04 0.05 -0.17 -0.04 2.34 2.22 2jhxA1 GLU 193 HG3 -0.06 0.07 -0.02 -0.04 2.34 2.28 2jhxA1 TRP 194 H -0.07 0.61 0.41 -0.55 7.97 8.38 2jhxA1 TRP 194 HA 0.16 0.22 0.68 -0.75 4.62 4.92 2jhxA1 TRP 194 HB2 0.01 -0.01 0.06 -0.04 3.23 3.25 2jhxA1 TRP 194 HB3 0.22 0.03 -0.19 -0.04 3.23 3.26 2jhxA1 TRP 194 HD1 0.05 -0.04 -0.32 -0.04 7.22 6.88 2jhxA1 TRP 194 HE1 0.08 -0.02 -0.20 -0.04 10.20 10.02 2jhxA1 TRP 194 HE3 0.18 0.13 -0.20 -0.04 7.59 7.66 2jhxA1 TRP 194 HZ2 0.27 -0.01 -0.17 -0.04 7.44 7.48 2jhxA1 TRP 194 HZ3 0.32 0.02 -0.20 -0.04 7.13 7.23 2jhxA1 TRP 194 HH2 0.23 0.00 -0.18 -0.04 7.19 7.20 2jhxA1 ASN 195 H 0.27 0.21 0.20 -0.55 8.53 8.67 2jhxA1 ASN 195 HA -0.08 0.20 1.27 -0.75 4.76 5.39 2jhxA1 ASN 195 HB2 0.06 0.16 0.25 -0.04 2.88 3.31 2jhxA1 ASN 195 HB3 0.04 0.01 0.09 -0.04 2.79 2.89 2jhxA1 ASN 195 HD21 0.06 0.01 0.04 -0.04 7.03 7.10 2jhxA1 ASN 195 HD22 0.08 0.56 0.11 -0.04 7.74 8.44 2jhxA1 LEU 196 H 0.04 0.73 0.42 -0.55 8.37 9.01 2jhxA1 LEU 196 HA 0.24 0.23 0.84 -0.75 4.35 4.91 2jhxA1 LEU 196 HB2 0.06 -0.05 -0.17 -0.04 1.64 1.44 2jhxA1 LEU 196 HB3 0.05 -0.01 0.07 -0.04 1.64 1.71 2jhxA1 LEU 196 HG 0.04 0.01 -0.15 -0.04 1.64 1.50 2jhxA1 LEU 196 HD13 0.20 0.04 -0.08 -0.04 0.93 1.05 2jhxA1 LEU 196 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 2jhxA1 THR 197 H 0.14 0.77 0.34 -0.55 8.28 8.99 2jhxA1 THR 197 HA 0.11 0.22 0.90 -0.75 4.39 4.86 2jhxA1 THR 197 HB 0.08 -0.04 0.02 -0.04 4.32 4.34 2jhxA1 THR 197 HG23 0.04 -0.02 -0.24 -0.04 1.22 0.96 2jhxA1 ILE 198 H 0.12 0.77 0.25 -0.55 8.25 8.84 2jhxA1 ILE 198 HA -0.02 0.25 0.74 -0.75 4.18 4.39 2jhxA1 ILE 198 HB 0.13 -0.05 0.20 -0.04 1.89 2.14 2jhxA1 ILE 198 HG12 0.19 0.07 -0.06 -0.04 1.49 1.66 2jhxA1 ILE 198 HG13 0.01 0.04 -0.04 -0.04 1.21 1.18 2jhxA1 ILE 198 HG23 -0.02 -0.00 -0.20 -0.04 0.93 0.67 2jhxA1 ILE 198 HD13 -0.03 -0.02 -0.19 -0.04 0.88 0.60 2jhxA1 LYS 199 H -0.12 0.61 0.33 -0.55 8.42 8.69 2jhxA1 LYS 199 HA -0.03 0.16 0.98 -0.75 4.32 4.67 2jhxA1 LYS 199 HB2 -0.10 0.18 -0.00 -0.04 1.87 1.91 2jhxA1 LYS 199 HB3 -0.04 -0.14 0.13 -0.04 1.79 1.70 2jhxA1 LYS 199 HG2 -0.00 0.01 -0.23 -0.04 1.46 1.19 2jhxA1 LYS 199 HG3 -0.01 0.06 -0.32 -0.04 1.46 1.15 2jhxA1 LYS 199 HD2 0.02 0.12 -0.03 -0.04 1.69 1.76 2jhxA1 LYS 199 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 2jhxA1 LYS 199 HE2 0.03 -0.03 -0.10 -0.04 2.99 2.85 2jhxA1 LYS 199 HE3 0.05 0.01 -0.10 -0.04 2.99 2.91 2jhxA1 LYS 200 H -0.04 0.16 0.17 -0.55 8.42 8.15 2jhxA1 LYS 200 HA -0.07 0.06 0.54 -0.75 4.32 4.10 2jhxA1 LYS 200 HB2 -0.03 -0.00 0.14 -0.04 1.87 1.94 2jhxA1 LYS 200 HB3 -0.03 -0.00 0.13 -0.04 1.79 1.84 2jhxA1 LYS 200 HG2 -0.03 0.02 -0.18 -0.04 1.46 1.23 2jhxA1 LYS 200 HG3 -0.03 -0.01 0.09 -0.04 1.46 1.48 2jhxA1 LYS 200 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.64 2jhxA1 LYS 200 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 2jhxA1 LYS 200 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 2jhxA1 LYS 200 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2jhxA1 ASP 201 H -0.08 0.15 -0.09 -0.55 8.40 7.83 2jhxA1 ASP 201 HA -0.17 0.21 0.75 -0.75 4.63 4.66 2jhxA1 ASP 201 HB2 0.00 -0.02 -0.04 -0.04 2.71 2.61 2jhxA1 ASP 201 HB3 0.05 -0.03 0.01 -0.04 2.70 2.69 2jhxA1 TRP 202 H 0.05 0.18 0.02 -0.55 7.97 7.67 2jhxA1 TRP 202 HA 0.02 0.12 0.25 -0.75 4.62 4.26 2jhxA1 TRP 202 HB2 0.01 0.02 0.09 -0.04 3.23 3.31 2jhxA1 TRP 202 HB3 0.01 0.06 0.08 -0.04 3.23 3.34 2jhxA1 TRP 202 HD1 0.01 -0.01 0.06 -0.04 7.22 7.24 2jhxA1 TRP 202 HE1 0.01 0.01 -0.03 -0.04 10.20 10.14 2jhxA1 TRP 202 HE3 0.01 0.05 -0.03 -0.04 7.59 7.58 2jhxA1 TRP 202 HZ2 0.01 -0.02 -0.14 -0.04 7.44 7.24 2jhxA1 TRP 202 HZ3 -0.01 0.34 0.14 -0.04 7.13 7.56 2jhxA1 TRP 202 HH2 -0.02 0.04 0.01 -0.04 7.19 7.18