============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 32 1.000 -24.253 -21.558 24.419 -99.200 -91.000 PHE 37 1.000 -17.657 -17.621 27.885 -99.200 -91.000 TYR 45 0.840 -16.147 -11.622 36.014 -99.200 -91.000 PHE 51 1.000 -32.606 -6.621 27.720 -99.200 -91.000 TYR 63 0.840 -27.568 -12.599 34.602 -99.200 -91.000 HIS 66 0.900 -29.558 -19.434 41.841 -99.200 -91.000 TYR 68 0.840 -25.635 -24.703 41.372 -99.200 -91.000 HIS 70 0.900 -15.379 -29.335 43.680 -99.200 -91.000 HIS 73 0.900 -27.221 -22.181 45.211 -99.200 -91.000 HIS 76 0.900 -30.033 -16.332 44.705 -99.200 -91.000 TYR 79 0.840 -25.503 -9.392 38.996 -99.200 -91.000 TYR 84 0.840 -33.901 -2.309 29.744 -99.200 -91.000 TYR 91 0.840 -33.774 -1.896 25.004 -99.200 -91.000 PHE 93 1.000 -27.750 -5.986 34.003 -99.200 -91.000 TYR 110 0.840 -15.409 -21.885 40.810 -99.200 -91.000 PHE 116 1.000 -32.762 -10.407 30.861 -99.200 -91.000 HIS 124 0.900 -38.977 -12.118 30.054 -99.200 -91.000 TRP 127 1.040 -27.499 -18.459 29.761 -99.200 -91.000 TRP6 127 1.020 -28.872 -16.593 30.212 -99.200 -91.000 TRP 129 1.040 -23.130 -18.900 32.040 -99.200 -91.000 TRP6 129 1.020 -21.210 -17.673 32.614 -99.200 -91.000 TRP 137 1.040 -5.426 -13.719 30.753 -99.200 -91.000 TRP6 137 1.020 -7.778 -13.540 30.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jhsA1 MET 66 HA 0.03 -0.04 0.08 -0.75 4.52 3.84 2jhsA1 MET 66 HB2 0.02 -0.01 0.06 -0.04 2.15 2.18 2jhsA1 MET 66 HB3 0.02 -0.02 0.04 -0.04 2.03 2.03 2jhsA1 MET 66 HG2 0.02 -0.02 -0.01 -0.04 2.63 2.58 2jhsA1 MET 66 HG3 0.02 0.01 -0.13 -0.04 2.56 2.41 2jhsA1 MET 66 HE3 0.01 0.00 -0.01 -0.04 2.10 2.07 2jhsA1 VAL 67 H 0.03 0.14 0.05 -0.55 8.24 7.91 2jhsA1 VAL 67 HA 0.03 0.11 0.63 -0.75 4.13 4.14 2jhsA1 VAL 67 HB 0.03 -0.05 0.07 -0.04 2.12 2.13 2jhsA1 VAL 67 HG13 0.03 0.03 -0.15 -0.04 0.97 0.83 2jhsA1 VAL 67 HG23 0.02 -0.01 0.01 -0.04 0.95 0.93 2jhsA1 PRO 68 HA 0.07 0.01 0.40 -0.51 4.44 4.41 2jhsA1 PRO 68 HB2 0.08 0.12 -0.06 -0.04 2.28 2.38 2jhsA1 PRO 68 HB3 0.07 0.05 0.12 -0.04 2.02 2.21 2jhsA1 PRO 68 HG2 0.04 -0.02 0.03 -0.04 2.03 2.04 2jhsA1 PRO 68 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 2jhsA1 PRO 68 HD2 0.03 0.03 0.23 -0.04 3.68 3.93 2jhsA1 PRO 68 HD3 0.04 0.23 0.22 -0.04 3.65 4.09 2jhsA1 ASN 69 H 0.09 0.12 0.18 -0.55 8.53 8.37 2jhsA1 ASN 69 HA 0.06 0.03 0.51 -0.75 4.76 4.61 2jhsA1 ASN 69 HB2 0.08 0.07 0.15 -0.04 2.88 3.13 2jhsA1 ASN 69 HB3 0.10 0.01 0.10 -0.04 2.79 2.95 2jhsA1 ASN 69 HD21 0.06 0.51 0.02 -0.04 7.03 7.58 2jhsA1 ASN 69 HD22 0.07 -0.03 -0.06 -0.04 7.74 7.68 2jhsA1 VAL 70 H 0.08 0.15 -0.01 -0.55 8.24 7.91 2jhsA1 VAL 70 HA 0.05 0.36 1.03 -0.75 4.13 4.81 2jhsA1 VAL 70 HB -0.42 -0.05 0.04 -0.04 2.12 1.66 2jhsA1 VAL 70 HG13 0.02 0.01 -0.21 -0.04 0.97 0.75 2jhsA1 VAL 70 HG23 -0.35 -0.02 -0.15 -0.04 0.95 0.39 2jhsA1 VAL 71 H 0.08 0.66 0.20 -0.55 8.24 8.64 2jhsA1 VAL 71 HA 0.05 0.22 0.84 -0.75 4.13 4.49 2jhsA1 VAL 71 HB 0.02 -0.08 0.08 -0.04 2.12 2.10 2jhsA1 VAL 71 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.75 2jhsA1 VAL 71 HG23 0.03 0.02 -0.17 -0.04 0.95 0.79 2jhsA1 VAL 72 H 0.01 0.27 0.01 -0.55 8.24 7.97 2jhsA1 VAL 72 HA -0.12 0.06 0.77 -0.75 4.13 4.08 2jhsA1 VAL 72 HB -0.14 0.05 0.04 -0.04 2.12 2.03 2jhsA1 VAL 72 HG13 -0.49 -0.01 -0.12 -0.04 0.97 0.31 2jhsA1 VAL 72 HG23 -0.08 0.00 -0.14 -0.04 0.95 0.69 2jhsA1 THR 73 H -0.13 0.61 0.33 -0.55 8.28 8.54 2jhsA1 THR 73 HA -0.12 0.22 0.82 -0.75 4.39 4.55 2jhsA1 THR 73 HB -0.09 -0.05 -0.03 -0.04 4.32 4.11 2jhsA1 THR 73 HG23 -0.06 0.04 -0.21 -0.04 1.22 0.96 2jhsA1 GLY 74 H -0.21 0.43 0.31 -0.55 8.43 8.41 2jhsA1 GLY 74 HA2 -0.25 0.17 0.87 -0.51 4.01 4.29 2jhsA1 GLY 74 HA3 -0.17 0.03 0.36 -0.51 4.01 3.72 2jhsA1 LEU 75 H -0.29 0.48 0.34 -0.55 8.37 8.36 2jhsA1 LEU 75 HA -0.17 0.35 0.80 -0.75 4.35 4.58 2jhsA1 LEU 75 HB2 -0.12 0.02 0.02 -0.04 1.64 1.52 2jhsA1 LEU 75 HB3 -0.33 -0.07 0.06 -0.04 1.64 1.26 2jhsA1 LEU 75 HG -0.16 0.06 -0.04 -0.04 1.64 1.45 2jhsA1 LEU 75 HD13 -0.08 -0.01 -0.15 -0.04 0.93 0.66 2jhsA1 LEU 75 HD23 -0.52 -0.00 -0.41 -0.04 0.89 -0.09 2jhsA1 THR 76 H -0.15 0.58 0.32 -0.55 8.28 8.48 2jhsA1 THR 76 HA -0.23 0.31 1.05 -0.75 4.39 4.77 2jhsA1 THR 76 HB -0.12 -0.06 0.05 -0.04 4.32 4.15 2jhsA1 THR 76 HG23 -0.13 -0.00 -0.21 -0.04 1.22 0.83 2jhsA1 LEU 77 H -0.37 0.64 0.29 -0.55 8.37 8.39 2jhsA1 LEU 77 HA -0.01 0.21 1.00 -0.75 4.35 4.80 2jhsA1 LEU 77 HB2 -0.36 -0.01 0.22 -0.04 1.64 1.45 2jhsA1 LEU 77 HB3 -0.08 0.02 -0.04 -0.04 1.64 1.50 2jhsA1 LEU 77 HG -0.36 -0.02 -0.10 -0.04 1.64 1.12 2jhsA1 LEU 77 HD13 0.04 0.00 -0.11 -0.04 0.93 0.82 2jhsA1 LEU 77 HD23 0.19 0.01 -0.14 -0.04 0.89 0.90 2jhsA1 VAL 78 H 0.02 0.62 0.18 -0.55 8.24 8.52 2jhsA1 VAL 78 HA -0.05 0.07 0.55 -0.75 4.13 3.95 2jhsA1 VAL 78 HB -0.01 -0.05 0.13 -0.04 2.12 2.14 2jhsA1 VAL 78 HG13 -0.03 0.00 -0.12 -0.04 0.97 0.78 2jhsA1 VAL 78 HG23 -0.06 0.02 -0.14 -0.04 0.95 0.73 2jhsA1 CYS 79 H -0.03 0.33 0.13 -0.55 8.50 8.38 2jhsA1 CYS 79 HA 0.10 0.16 0.81 -0.75 4.58 4.89 2jhsA1 CYS 79 HB2 0.16 0.05 -0.19 -0.04 2.97 2.95 2jhsA1 CYS 79 HB3 0.06 0.03 0.13 -0.04 2.97 3.15 2jhsA1 SER 80 H 0.03 0.20 0.10 -0.55 8.46 8.25 2jhsA1 SER 80 HA -0.05 0.11 0.39 -0.75 4.49 4.19 2jhsA1 SER 80 HB2 -0.02 0.04 0.07 -0.04 3.95 4.01 2jhsA1 SER 80 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.96 2jhsA1 SER 81 H 0.05 0.01 -0.23 -0.55 8.46 7.74 2jhsA1 SER 81 HA -0.10 0.24 0.83 -0.75 4.49 4.70 2jhsA1 SER 81 HB2 0.16 0.01 0.12 -0.04 3.95 4.20 2jhsA1 SER 81 HB3 0.09 -0.01 0.03 -0.04 3.93 4.00 2jhsA1 ALA 82 H -0.26 0.27 -0.20 -0.55 8.40 7.67 2jhsA1 ALA 82 HA -2.39 0.01 0.50 -0.75 4.34 1.71 2jhsA1 ALA 82 HB3 -0.31 0.01 0.15 -0.04 1.41 1.22 2jhsA1 PRO 83 HA -0.30 0.14 0.52 -0.51 4.44 4.29 2jhsA1 PRO 83 HB2 -0.14 0.01 0.03 -0.04 2.28 2.14 2jhsA1 PRO 83 HB3 -0.24 0.02 0.13 -0.04 2.02 1.88 2jhsA1 PRO 83 HG2 -0.12 0.02 0.09 -0.04 2.03 1.98 2jhsA1 PRO 83 HG3 -0.14 -0.03 0.11 -0.04 2.03 1.92 2jhsA1 PRO 83 HD2 -0.63 0.08 0.25 -0.04 3.68 3.34 2jhsA1 PRO 83 HD3 -1.75 0.12 0.26 -0.04 3.65 2.25 2jhsA1 GLY 84 H -0.21 0.13 -0.12 -0.55 8.43 7.67 2jhsA1 GLY 84 HA2 -0.10 0.17 0.64 -0.51 4.01 4.20 2jhsA1 GLY 84 HA3 -0.07 0.01 0.30 -0.51 4.01 3.73 2jhsA1 PRO 85 HA -0.12 0.08 0.47 -0.51 4.44 4.36 2jhsA1 PRO 85 HB2 -0.06 -0.01 -0.00 -0.04 2.28 2.17 2jhsA1 PRO 85 HB3 -0.08 0.02 0.05 -0.04 2.02 1.97 2jhsA1 PRO 85 HG2 -0.04 0.03 0.08 -0.04 2.03 2.06 2jhsA1 PRO 85 HG3 -0.06 0.06 0.06 -0.04 2.03 2.05 2jhsA1 PRO 85 HD2 -0.04 0.10 0.20 -0.04 3.68 3.90 2jhsA1 PRO 85 HD3 -0.06 0.15 0.25 -0.04 3.65 3.94 2jhsA1 LEU 86 H -0.21 0.21 0.14 -0.55 8.37 7.96 2jhsA1 LEU 86 HA -0.33 0.17 0.87 -0.75 4.35 4.30 2jhsA1 LEU 86 HB2 -0.43 0.11 0.35 -0.04 1.64 1.63 2jhsA1 LEU 86 HB3 -1.26 -0.05 0.14 -0.04 1.64 0.43 2jhsA1 LEU 86 HG -0.17 0.13 -0.13 -0.04 1.64 1.43 2jhsA1 LEU 86 HD13 -0.05 0.01 0.03 -0.04 0.93 0.87 2jhsA1 LEU 86 HD23 0.02 0.02 0.01 -0.04 0.89 0.89 2jhsA1 GLU 87 H -0.00 0.32 0.07 -0.55 8.60 8.44 2jhsA1 GLU 87 HA -0.16 0.29 1.11 -0.75 4.29 4.78 2jhsA1 GLU 87 HB2 -0.05 -0.01 -0.03 -0.04 2.09 1.97 2jhsA1 GLU 87 HB3 -0.08 0.03 -0.10 -0.04 1.99 1.80 2jhsA1 GLU 87 HG2 -0.13 0.04 -0.08 -0.04 2.34 2.13 2jhsA1 GLU 87 HG3 -0.14 -0.14 -0.47 -0.04 2.34 1.55 2jhsA1 LEU 88 H -0.16 0.79 0.39 -0.55 8.37 8.85 2jhsA1 LEU 88 HA -0.31 0.17 0.85 -0.75 4.35 4.30 2jhsA1 LEU 88 HB2 -0.48 -0.11 0.08 -0.04 1.64 1.09 2jhsA1 LEU 88 HB3 -1.14 0.04 -0.10 -0.04 1.64 0.40 2jhsA1 LEU 88 HG -0.10 -0.01 -0.19 -0.04 1.64 1.29 2jhsA1 LEU 88 HD13 -0.48 -0.00 -0.13 -0.04 0.93 0.28 2jhsA1 LEU 88 HD23 -0.87 0.04 -0.05 -0.04 0.89 -0.04 2jhsA1 ASP 89 H -0.02 0.20 0.08 -0.55 8.40 8.11 2jhsA1 ASP 89 HA -0.09 0.24 0.87 -0.75 4.63 4.91 2jhsA1 ASP 89 HB2 -0.01 0.05 0.07 -0.04 2.71 2.79 2jhsA1 ASP 89 HB3 0.08 -0.02 0.20 -0.04 2.70 2.92 2jhsA1 LEU 90 H -0.17 0.63 0.03 -0.55 8.37 8.31 2jhsA1 LEU 90 HA 0.00 0.07 0.29 -0.75 4.35 3.95 2jhsA1 LEU 90 HB2 -0.36 0.02 -0.47 -0.04 1.64 0.80 2jhsA1 LEU 90 HB3 -0.44 0.04 -0.06 -0.04 1.64 1.14 2jhsA1 LEU 90 HG -0.51 -0.02 -0.31 -0.04 1.64 0.75 2jhsA1 LEU 90 HD13 -1.28 0.00 -0.34 -0.04 0.93 -0.74 2jhsA1 LEU 90 HD23 -0.73 0.00 -0.26 -0.04 0.89 -0.13 2jhsA1 THR 91 H -0.04 0.04 -0.37 -0.55 8.28 7.36 2jhsA1 THR 91 HA -0.03 0.22 0.78 -0.75 4.39 4.60 2jhsA1 THR 91 HB -0.02 0.01 0.13 -0.04 4.32 4.40 2jhsA1 THR 91 HG23 -0.05 0.02 0.01 -0.04 1.22 1.16 2jhsA1 GLY 92 H 0.03 0.21 -0.27 -0.55 8.43 7.85 2jhsA1 GLY 92 HA2 -0.02 0.13 0.56 -0.51 4.01 4.17 2jhsA1 GLY 92 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.82 2jhsA1 ASP 93 H -0.11 0.14 0.13 -0.55 8.40 8.01 2jhsA1 ASP 93 HA -0.11 0.13 0.63 -0.75 4.63 4.53 2jhsA1 ASP 93 HB2 -0.09 0.09 0.14 -0.04 2.71 2.81 2jhsA1 ASP 93 HB3 -0.16 0.01 0.23 -0.04 2.70 2.74 2jhsA1 LEU 94 H -0.12 0.31 0.25 -0.55 8.37 8.25 2jhsA1 LEU 94 HA -0.54 0.09 0.33 -0.75 4.35 3.48 2jhsA1 LEU 94 HB2 0.04 -0.00 0.12 -0.04 1.64 1.76 2jhsA1 LEU 94 HB3 0.18 -0.03 0.15 -0.04 1.64 1.90 2jhsA1 LEU 94 HG 0.01 0.14 0.10 -0.04 1.64 1.85 2jhsA1 LEU 94 HD13 0.15 0.03 0.09 -0.04 0.93 1.16 2jhsA1 LEU 94 HD23 0.13 0.02 -0.08 -0.04 0.89 0.92 2jhsA1 GLU 95 H -0.12 0.07 -0.13 -0.55 8.60 7.86 2jhsA1 GLU 95 HA -0.01 0.12 0.51 -0.75 4.29 4.15 2jhsA1 GLU 95 HB2 -0.06 -0.02 0.05 -0.04 2.09 2.03 2jhsA1 GLU 95 HB3 -0.03 0.05 0.04 -0.04 1.99 2.01 2jhsA1 GLU 95 HG2 -0.02 -0.06 0.07 -0.04 2.34 2.29 2jhsA1 GLU 95 HG3 -0.02 0.05 0.04 -0.04 2.34 2.37 2jhsA1 SER 96 H -0.27 0.20 -0.31 -0.55 8.46 7.54 2jhsA1 SER 96 HA -0.05 0.06 0.35 -0.75 4.49 4.09 2jhsA1 SER 96 HB2 -0.05 0.01 0.07 -0.04 3.95 3.94 2jhsA1 SER 96 HB3 -0.13 -0.05 0.10 -0.04 3.93 3.81 2jhsA1 PHE 97 H -0.41 0.25 -0.31 -0.55 8.34 7.32 2jhsA1 PHE 97 HA 0.02 0.01 0.37 -0.75 4.62 4.28 2jhsA1 PHE 97 HB2 0.17 0.26 0.18 -0.04 3.15 3.72 2jhsA1 PHE 97 HB3 0.13 -0.07 0.13 -0.04 3.06 3.21 2jhsA1 PHE 97 HD2 0.07 0.02 -0.02 -0.04 7.28 7.31 2jhsA1 PHE 97 HE2 -0.06 -0.02 -0.11 -0.04 7.38 7.16 2jhsA1 PHE 97 HZ -0.06 0.24 -0.06 -0.04 7.32 7.40 2jhsA1 LYS 98 H 0.13 0.28 -0.24 -0.55 8.42 8.03 2jhsA1 LYS 98 HA 0.12 0.02 0.34 -0.75 4.32 4.04 2jhsA1 LYS 98 HB2 0.04 0.17 0.10 -0.04 1.87 2.14 2jhsA1 LYS 98 HB3 0.04 -0.05 0.03 -0.04 1.79 1.77 2jhsA1 LYS 98 HG2 0.09 -0.05 -0.01 -0.04 1.46 1.45 2jhsA1 LYS 98 HG3 0.11 0.07 0.10 -0.04 1.46 1.70 2jhsA1 LYS 98 HD2 0.03 0.02 0.06 -0.04 1.69 1.76 2jhsA1 LYS 98 HD3 0.02 -0.02 0.01 -0.04 1.68 1.64 2jhsA1 LYS 98 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 2jhsA1 LYS 98 HE3 0.06 -0.01 0.01 -0.04 2.99 3.00 2jhsA1 LYS 99 H 0.06 0.32 -0.38 -0.55 8.42 7.87 2jhsA1 LYS 99 HA 0.04 0.06 0.60 -0.75 4.32 4.27 2jhsA1 LYS 99 HB2 0.02 -0.07 0.05 -0.04 1.87 1.83 2jhsA1 LYS 99 HB3 0.03 0.15 0.14 -0.04 1.79 2.07 2jhsA1 LYS 99 HG2 0.03 -0.00 -0.00 -0.04 1.46 1.44 2jhsA1 LYS 99 HG3 0.02 -0.02 0.13 -0.04 1.46 1.55 2jhsA1 LYS 99 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2jhsA1 LYS 99 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 2jhsA1 LYS 99 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2jhsA1 LYS 99 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 2jhsA1 GLN 100 H 0.09 0.47 -0.27 -0.55 8.47 8.22 2jhsA1 GLN 100 HA 0.04 0.12 0.82 -0.75 4.36 4.59 2jhsA1 GLN 100 HB2 0.07 0.03 0.06 -0.04 2.15 2.27 2jhsA1 GLN 100 HB3 0.02 -0.06 0.10 -0.04 2.02 2.03 2jhsA1 GLN 100 HG2 0.07 -0.01 -0.08 -0.04 2.40 2.34 2jhsA1 GLN 100 HG3 0.09 0.06 -0.21 -0.04 2.39 2.30 2jhsA1 GLN 100 HE21 0.15 -0.07 -0.08 -0.04 6.97 6.92 2jhsA1 GLN 100 HE22 0.08 0.02 -0.08 -0.04 7.69 7.67 2jhsA1 SER 101 H 0.01 0.25 0.18 -0.55 8.46 8.35 2jhsA1 SER 101 HA -0.01 0.19 0.71 -0.75 4.49 4.63 2jhsA1 SER 101 HB2 0.05 0.07 -0.32 -0.04 3.95 3.71 2jhsA1 SER 101 HB3 0.07 -0.06 -0.17 -0.04 3.93 3.72 2jhsA1 PHE 102 H 0.13 0.62 0.34 -0.55 8.34 8.88 2jhsA1 PHE 102 HA 0.11 0.15 0.95 -0.75 4.62 5.08 2jhsA1 PHE 102 HB2 0.23 -0.02 0.13 -0.04 3.15 3.46 2jhsA1 PHE 102 HB3 0.13 0.07 -0.02 -0.04 3.06 3.19 2jhsA1 PHE 102 HD2 0.17 0.04 -0.02 -0.04 7.28 7.43 2jhsA1 PHE 102 HE2 -0.27 0.01 -0.14 -0.04 7.38 6.94 2jhsA1 PHE 102 HZ -0.23 -0.03 -0.59 -0.04 7.32 6.42 2jhsA1 VAL 103 H 0.28 0.17 0.15 -0.55 8.24 8.28 2jhsA1 VAL 103 HA 0.13 0.32 0.94 -0.75 4.13 4.76 2jhsA1 VAL 103 HB 0.22 -0.05 0.14 -0.04 2.12 2.39 2jhsA1 VAL 103 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.82 2jhsA1 VAL 103 HG23 0.12 0.01 -0.08 -0.04 0.95 0.95 2jhsA1 LEU 104 H 0.00 0.73 0.30 -0.55 8.37 8.86 2jhsA1 LEU 104 HA -0.08 0.12 0.76 -0.75 4.35 4.40 2jhsA1 LEU 104 HB2 -0.12 -0.02 -0.03 -0.04 1.64 1.44 2jhsA1 LEU 104 HB3 -0.19 0.10 -0.08 -0.04 1.64 1.44 2jhsA1 LEU 104 HG -0.01 -0.03 -0.29 -0.04 1.64 1.26 2jhsA1 LEU 104 HD13 -0.54 -0.00 -0.16 -0.04 0.93 0.18 2jhsA1 LEU 104 HD23 0.13 0.03 -0.04 -0.04 0.89 0.96 2jhsA1 LYS 105 H -2.00 0.11 -0.01 -0.55 8.42 5.96 2jhsA1 LYS 105 HA -0.58 0.15 0.45 -0.75 4.32 3.58 2jhsA1 LYS 105 HB2 -2.25 -0.10 -0.08 -0.04 1.87 -0.61 2jhsA1 LYS 105 HB3 -1.20 -0.04 0.01 -0.04 1.79 0.52 2jhsA1 LYS 105 HG2 -0.32 0.24 -0.17 -0.04 1.46 1.17 2jhsA1 LYS 105 HG3 -0.41 0.08 -0.17 -0.04 1.46 0.92 2jhsA1 LYS 105 HD2 -0.34 -0.15 0.03 -0.04 1.69 1.20 2jhsA1 LYS 105 HD3 -0.12 -0.03 -0.03 -0.04 1.68 1.46 2jhsA1 LYS 105 HE2 -0.07 0.04 0.02 -0.04 2.99 2.95 2jhsA1 LYS 105 HE3 -0.09 0.21 0.16 -0.04 2.99 3.22 2jhsA1 GLU 106 H -0.22 0.62 0.22 -0.55 8.60 8.67 2jhsA1 GLU 106 HA -0.10 0.10 0.31 -0.75 4.29 3.85 2jhsA1 GLU 106 HB2 -0.05 -0.00 0.18 -0.04 2.09 2.18 2jhsA1 GLU 106 HB3 -0.07 -0.01 -0.02 -0.04 1.99 1.85 2jhsA1 GLU 106 HG2 -0.10 0.14 0.15 -0.04 2.34 2.49 2jhsA1 GLU 106 HG3 -0.06 0.01 -0.10 -0.04 2.34 2.15 2jhsA1 GLY 107 H -0.03 0.40 -0.24 -0.55 8.43 8.02 2jhsA1 GLY 107 HA2 0.01 0.15 0.21 -0.51 4.01 3.87 2jhsA1 GLY 107 HA3 -0.01 -0.01 0.28 -0.51 4.01 3.76 2jhsA1 VAL 108 H -0.02 0.32 -0.35 -0.55 8.24 7.64 2jhsA1 VAL 108 HA 0.08 0.05 0.39 -0.75 4.13 3.89 2jhsA1 VAL 108 HB 0.22 -0.04 0.04 -0.04 2.12 2.30 2jhsA1 VAL 108 HG13 0.00 0.04 -0.12 -0.04 0.97 0.85 2jhsA1 VAL 108 HG23 0.11 0.02 -0.15 -0.04 0.95 0.88 2jhsA1 GLU 109 H 0.12 0.06 0.21 -0.55 8.60 8.44 2jhsA1 GLU 109 HA 0.09 0.32 0.88 -0.75 4.29 4.83 2jhsA1 GLU 109 HB2 0.06 -0.10 0.15 -0.04 2.09 2.16 2jhsA1 GLU 109 HB3 0.03 0.02 0.06 -0.04 1.99 2.05 2jhsA1 GLU 109 HG2 0.02 0.09 -0.03 -0.04 2.34 2.38 2jhsA1 GLU 109 HG3 0.05 -0.01 0.05 -0.04 2.34 2.38 2jhsA1 TYR 110 H -0.09 0.71 0.37 -0.55 8.29 8.73 2jhsA1 TYR 110 HA 0.03 0.18 0.57 -0.75 4.56 4.59 2jhsA1 TYR 110 HB2 0.05 0.03 -0.02 -0.04 3.06 3.07 2jhsA1 TYR 110 HB3 0.09 0.01 -0.21 -0.04 2.98 2.82 2jhsA1 TYR 110 HD2 0.07 0.09 -0.34 -0.04 7.15 6.92 2jhsA1 TYR 110 HE2 0.11 -0.00 -0.42 -0.04 6.85 6.50 2jhsA1 ARG 111 H 0.12 0.52 0.31 -0.55 8.46 8.86 2jhsA1 ARG 111 HA -0.15 0.21 0.68 -0.75 4.34 4.33 2jhsA1 ARG 111 HB2 -0.05 -0.09 -0.02 -0.04 1.90 1.70 2jhsA1 ARG 111 HB3 -0.12 0.12 -0.01 -0.04 1.80 1.75 2jhsA1 ARG 111 HG2 -0.09 0.10 -0.36 -0.04 1.67 1.27 2jhsA1 ARG 111 HG3 -0.05 -0.12 -0.48 -0.04 1.67 0.97 2jhsA1 ARG 111 HD2 -0.04 -0.06 -0.10 -0.04 3.22 2.98 2jhsA1 ARG 111 HD3 -0.05 -0.06 -0.09 -0.04 3.22 2.97 2jhsA1 ILE 112 H -0.08 0.21 0.16 -0.55 8.25 7.99 2jhsA1 ILE 112 HA 0.05 0.25 0.98 -0.75 4.18 4.70 2jhsA1 ILE 112 HB 0.01 -0.03 0.08 -0.04 1.89 1.91 2jhsA1 ILE 112 HG12 0.40 0.03 -0.11 -0.04 1.49 1.76 2jhsA1 ILE 112 HG13 0.34 -0.07 -0.31 -0.04 1.21 1.13 2jhsA1 ILE 112 HG23 0.04 0.00 -0.18 -0.04 0.93 0.75 2jhsA1 ILE 112 HD13 0.42 0.01 -0.11 -0.04 0.88 1.15 2jhsA1 LYS 113 H -0.08 0.73 0.35 -0.55 8.42 8.85 2jhsA1 LYS 113 HA -0.14 0.44 1.05 -0.75 4.32 4.92 2jhsA1 LYS 113 HB2 -0.09 -0.03 -0.06 -0.04 1.87 1.64 2jhsA1 LYS 113 HB3 -0.10 -0.08 0.11 -0.04 1.79 1.69 2jhsA1 LYS 113 HG2 -0.06 -0.04 -0.36 -0.04 1.46 0.96 2jhsA1 LYS 113 HG3 -0.07 0.08 -0.19 -0.04 1.46 1.24 2jhsA1 LYS 113 HD2 -0.06 0.01 -0.15 -0.04 1.69 1.45 2jhsA1 LYS 113 HD3 -0.07 -0.01 -0.13 -0.04 1.68 1.43 2jhsA1 LYS 113 HE2 -0.09 -0.05 -0.14 -0.04 2.99 2.67 2jhsA1 LYS 113 HE3 -0.08 -0.01 -0.17 -0.04 2.99 2.70 2jhsA1 ILE 114 H 0.05 0.60 0.26 -0.55 8.25 8.61 2jhsA1 ILE 114 HA -0.10 0.29 1.07 -0.75 4.18 4.69 2jhsA1 ILE 114 HB 0.16 -0.06 0.09 -0.04 1.89 2.04 2jhsA1 ILE 114 HG12 -0.16 -0.00 -0.18 -0.04 1.49 1.10 2jhsA1 ILE 114 HG13 -0.44 -0.02 -0.08 -0.04 1.21 0.62 2jhsA1 ILE 114 HG23 -0.40 0.01 -0.12 -0.04 0.93 0.39 2jhsA1 ILE 114 HD13 -0.14 0.02 -0.12 -0.04 0.88 0.60 2jhsA1 SER 115 H -0.12 0.55 0.28 -0.55 8.46 8.62 2jhsA1 SER 115 HA -0.04 0.40 1.01 -0.75 4.49 5.10 2jhsA1 SER 115 HB2 -0.11 -0.15 0.10 -0.04 3.95 3.74 2jhsA1 SER 115 HB3 -0.11 0.06 0.04 -0.04 3.93 3.89 2jhsA1 PHE 116 H -0.28 0.69 0.37 -0.55 8.34 8.56 2jhsA1 PHE 116 HA -0.15 0.07 0.80 -0.75 4.62 4.59 2jhsA1 PHE 116 HB2 -0.14 0.08 -0.04 -0.04 3.15 3.01 2jhsA1 PHE 116 HB3 -0.43 -0.01 -0.20 -0.04 3.06 2.37 2jhsA1 PHE 116 HD2 -0.09 0.04 -0.43 -0.04 7.28 6.76 2jhsA1 PHE 116 HE2 -0.26 -0.00 -0.24 -0.04 7.38 6.84 2jhsA1 PHE 116 HZ -1.75 0.03 -0.23 -0.04 7.32 5.33 2jhsA1 ARG 117 H 0.11 0.67 0.35 -0.55 8.46 9.04 2jhsA1 ARG 117 HA -0.03 0.16 0.84 -0.75 4.34 4.56 2jhsA1 ARG 117 HB2 0.00 -0.04 0.06 -0.04 1.90 1.88 2jhsA1 ARG 117 HB3 -0.00 0.14 -0.04 -0.04 1.80 1.86 2jhsA1 ARG 117 HG2 -0.14 0.12 -0.25 -0.04 1.67 1.36 2jhsA1 ARG 117 HG3 -0.09 -0.16 -0.26 -0.04 1.67 1.12 2jhsA1 ARG 117 HD2 -0.05 0.11 -0.00 -0.04 3.22 3.23 2jhsA1 ARG 117 HD3 -0.08 -0.03 -0.01 -0.04 3.22 3.06 2jhsA1 VAL 118 H 0.16 0.33 0.16 -0.55 8.24 8.34 2jhsA1 VAL 118 HA 0.13 0.29 0.96 -0.75 4.13 4.76 2jhsA1 VAL 118 HB 0.29 0.13 -0.13 -0.04 2.12 2.36 2jhsA1 VAL 118 HG13 0.12 -0.02 -0.29 -0.04 0.97 0.74 2jhsA1 VAL 118 HG23 0.29 -0.02 -0.25 -0.04 0.95 0.93 2jhsA1 ASN 119 H 0.07 0.69 0.31 -0.55 8.53 9.05 2jhsA1 ASN 119 HA 0.05 0.22 0.92 -0.75 4.76 5.18 2jhsA1 ASN 119 HB2 0.05 0.10 0.10 -0.04 2.88 3.09 2jhsA1 ASN 119 HB3 0.03 -0.04 -0.11 -0.04 2.79 2.63 2jhsA1 ASN 119 HD21 0.03 -0.10 -0.14 -0.04 7.03 6.78 2jhsA1 ASN 119 HD22 0.04 0.55 -0.07 -0.04 7.74 8.22 2jhsA1 ARG 120 H 0.06 0.00 0.16 -0.55 8.46 8.13 2jhsA1 ARG 120 HA 0.04 0.28 1.06 -0.75 4.34 4.97 2jhsA1 ARG 120 HB2 0.05 -0.05 0.09 -0.04 1.90 1.95 2jhsA1 ARG 120 HB3 0.04 0.00 -0.02 -0.04 1.80 1.78 2jhsA1 ARG 120 HG2 0.03 0.06 -0.14 -0.04 1.67 1.58 2jhsA1 ARG 120 HG3 0.04 -0.05 -0.35 -0.04 1.67 1.27 2jhsA1 ARG 120 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 2jhsA1 ARG 120 HD3 0.03 -0.01 -0.06 -0.04 3.22 3.13 2jhsA1 GLU 121 H 0.06 0.08 0.17 -0.55 8.60 8.37 2jhsA1 GLU 121 HA 0.05 0.22 1.03 -0.75 4.29 4.84 2jhsA1 GLU 121 HB2 0.05 -0.06 0.01 -0.04 2.09 2.06 2jhsA1 GLU 121 HB3 0.04 0.11 -0.04 -0.04 1.99 2.06 2jhsA1 GLU 121 HG2 0.04 0.06 -0.06 -0.04 2.34 2.34 2jhsA1 GLU 121 HG3 0.04 -0.06 -0.26 -0.04 2.34 2.02 2jhsA1 ILE 122 H 0.05 0.11 0.16 -0.55 8.25 8.02 2jhsA1 ILE 122 HA 0.07 0.22 0.48 -0.75 4.18 4.20 2jhsA1 ILE 122 HB 0.03 -0.03 0.07 -0.04 1.89 1.92 2jhsA1 ILE 122 HG12 0.04 -0.01 -0.07 -0.04 1.49 1.40 2jhsA1 ILE 122 HG13 0.05 -0.02 0.10 -0.04 1.21 1.30 2jhsA1 ILE 122 HG23 0.02 -0.03 -0.33 -0.04 0.93 0.55 2jhsA1 ILE 122 HD13 0.02 0.00 -0.00 -0.04 0.88 0.86 2jhsA1 VAL 123 H 0.08 0.61 0.38 -0.55 8.24 8.77 2jhsA1 VAL 123 HA 0.06 0.12 0.87 -0.75 4.13 4.42 2jhsA1 VAL 123 HB 0.08 -0.00 0.14 -0.04 2.12 2.30 2jhsA1 VAL 123 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 2jhsA1 VAL 123 HG23 0.03 0.06 -0.06 -0.04 0.95 0.94 2jhsA1 SER 124 H 0.03 0.19 0.18 -0.55 8.46 8.32 2jhsA1 SER 124 HA 0.02 0.19 1.04 -0.75 4.49 4.98 2jhsA1 SER 124 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 2jhsA1 SER 124 HB3 0.01 0.05 -0.16 -0.04 3.93 3.79 2jhsA1 GLY 125 H -0.00 0.17 0.08 -0.55 8.43 8.13 2jhsA1 GLY 125 HA2 -0.02 0.05 0.35 -0.51 4.01 3.89 2jhsA1 GLY 125 HA3 -0.02 0.02 0.43 -0.51 4.01 3.93 2jhsA1 MET 126 H -0.02 0.41 -0.06 -0.55 8.47 8.26 2jhsA1 MET 126 HA -0.19 0.25 0.75 -0.75 4.52 4.58 2jhsA1 MET 126 HB2 -0.07 0.06 0.04 -0.04 2.15 2.13 2jhsA1 MET 126 HB3 -0.54 0.02 -0.02 -0.04 2.03 1.45 2jhsA1 MET 126 HG2 -0.06 -0.11 -0.12 -0.04 2.63 2.30 2jhsA1 MET 126 HG3 0.02 0.04 -0.10 -0.04 2.56 2.47 2jhsA1 MET 126 HE3 -0.17 -0.00 -0.15 -0.04 2.10 1.74 2jhsA1 LYS 127 H -0.40 0.60 0.26 -0.55 8.42 8.33 2jhsA1 LYS 127 HA -0.15 0.23 0.91 -0.75 4.32 4.56 2jhsA1 LYS 127 HB2 -0.09 0.09 -0.35 -0.04 1.87 1.48 2jhsA1 LYS 127 HB3 -0.11 -0.08 -0.13 -0.04 1.79 1.42 2jhsA1 LYS 127 HG2 -0.04 0.01 -0.36 -0.04 1.46 1.03 2jhsA1 LYS 127 HG3 -0.04 0.03 -0.16 -0.04 1.46 1.25 2jhsA1 LYS 127 HD2 -0.04 -0.01 -0.15 -0.04 1.69 1.45 2jhsA1 LYS 127 HD3 -0.02 -0.02 -0.15 -0.04 1.68 1.45 2jhsA1 LYS 127 HE2 -0.03 -0.02 -0.15 -0.04 2.99 2.75 2jhsA1 LYS 127 HE3 -0.03 0.02 -0.13 -0.04 2.99 2.80 2jhsA1 TYR 128 H 0.04 0.70 0.31 -0.55 8.29 8.78 2jhsA1 TYR 128 HA 0.11 0.23 0.99 -0.75 4.56 5.13 2jhsA1 TYR 128 HB2 0.17 -0.02 -0.01 -0.04 3.06 3.16 2jhsA1 TYR 128 HB3 0.09 0.00 0.10 -0.04 2.98 3.12 2jhsA1 TYR 128 HD2 0.31 0.02 -0.08 -0.04 7.15 7.36 2jhsA1 TYR 128 HE2 0.12 -0.04 -0.15 -0.04 6.85 6.74 2jhsA1 ILE 129 H -0.24 0.72 0.39 -0.55 8.25 8.58 2jhsA1 ILE 129 HA -0.16 0.21 1.04 -0.75 4.18 4.51 2jhsA1 ILE 129 HB -0.10 -0.03 0.14 -0.04 1.89 1.85 2jhsA1 ILE 129 HG12 -0.03 0.00 -0.13 -0.04 1.49 1.29 2jhsA1 ILE 129 HG13 -0.05 -0.03 -0.27 -0.04 1.21 0.82 2jhsA1 ILE 129 HG23 -0.15 0.00 -0.16 -0.04 0.93 0.58 2jhsA1 ILE 129 HD13 0.01 0.00 -0.11 -0.04 0.88 0.74 2jhsA1 GLN 130 H -0.20 0.72 0.36 -0.55 8.47 8.80 2jhsA1 GLN 130 HA -0.16 0.27 0.95 -0.75 4.36 4.67 2jhsA1 GLN 130 HB2 -0.20 -0.03 -0.22 -0.04 2.15 1.65 2jhsA1 GLN 130 HB3 0.09 -0.03 0.07 -0.04 2.02 2.11 2jhsA1 GLN 130 HG2 0.06 0.00 -0.25 -0.04 2.40 2.17 2jhsA1 GLN 130 HG3 0.13 0.02 -0.10 -0.04 2.39 2.39 2jhsA1 GLN 130 HE21 0.39 0.00 -0.15 -0.04 6.97 7.17 2jhsA1 GLN 130 HE22 0.19 -0.01 -0.18 -0.04 7.69 7.65 2jhsA1 HIS 131 H 0.03 0.75 0.38 -0.55 8.41 9.02 2jhsA1 HIS 131 HA 0.04 0.27 1.13 -0.75 4.63 5.32 2jhsA1 HIS 131 HB2 0.03 -0.03 0.20 -0.04 3.26 3.42 2jhsA1 HIS 131 HB3 -0.22 0.01 0.06 -0.04 3.20 3.01 2jhsA1 HIS 131 HD2 -0.13 0.06 -0.12 -0.04 6.97 6.73 2jhsA1 HIS 131 HE1 -0.96 -0.00 -0.06 -0.04 7.75 6.68 2jhsA1 THR 132 H 0.00 0.62 0.37 -0.55 8.28 8.72 2jhsA1 THR 132 HA 0.02 0.30 1.11 -0.75 4.39 5.08 2jhsA1 THR 132 HB -0.03 -0.08 0.07 -0.04 4.32 4.24 2jhsA1 THR 132 HG23 0.00 0.01 -0.13 -0.04 1.22 1.07 2jhsA1 TYR 133 H 0.19 0.78 0.43 -0.55 8.29 9.14 2jhsA1 TYR 133 HA 0.08 0.29 0.94 -0.75 4.56 5.12 2jhsA1 TYR 133 HB2 -0.03 -0.03 0.04 -0.04 3.06 3.00 2jhsA1 TYR 133 HB3 -0.01 -0.13 -0.20 -0.04 2.98 2.61 2jhsA1 TYR 133 HD2 -0.02 0.08 -0.48 -0.04 7.15 6.69 2jhsA1 TYR 133 HE2 -0.16 0.01 -0.12 -0.04 6.85 6.54 2jhsA1 ARG 134 H 0.09 0.74 0.29 -0.55 8.46 9.03 2jhsA1 ARG 134 HA -0.24 0.00 0.80 -0.75 4.34 4.15 2jhsA1 ARG 134 HB2 -0.06 0.00 0.01 -0.04 1.90 1.81 2jhsA1 ARG 134 HB3 -0.13 0.00 0.09 -0.04 1.80 1.72 2jhsA1 ARG 134 HG2 -1.16 -0.06 0.01 -0.04 1.67 0.42 2jhsA1 ARG 134 HG3 -1.03 0.00 0.12 -0.04 1.67 0.72 2jhsA1 ARG 134 HD2 -0.16 -0.01 -0.04 -0.04 3.22 2.97 2jhsA1 ARG 134 HD3 -0.17 -0.05 -0.03 -0.04 3.22 2.93 2jhsA1 HIS 135 H -0.33 0.28 0.14 -0.55 8.41 7.96 2jhsA1 HIS 135 HA -0.03 0.07 0.35 -0.75 4.63 4.26 2jhsA1 HIS 135 HB2 -0.01 0.15 0.13 -0.04 3.26 3.48 2jhsA1 HIS 135 HB3 -0.02 0.02 0.22 -0.04 3.20 3.38 2jhsA1 HIS 135 HD2 -0.06 -0.00 0.07 -0.04 6.97 6.93 2jhsA1 HIS 135 HE1 -0.06 0.07 -0.01 -0.04 7.75 7.70 2jhsA1 GLY 136 H 0.04 -0.00 -0.38 -0.55 8.43 7.55 2jhsA1 GLY 136 HA2 0.01 -0.01 0.19 -0.51 4.01 3.69 2jhsA1 GLY 136 HA3 0.03 0.13 0.44 -0.51 4.01 4.10 2jhsA1 VAL 137 H 0.14 0.42 -0.39 -0.55 8.24 7.86 2jhsA1 VAL 137 HA 0.15 0.12 0.72 -0.75 4.13 4.37 2jhsA1 VAL 137 HB 0.10 0.08 0.11 -0.04 2.12 2.37 2jhsA1 VAL 137 HG13 0.06 0.02 -0.10 -0.04 0.97 0.91 2jhsA1 VAL 137 HG23 0.08 0.03 -0.08 -0.04 0.95 0.95 2jhsA1 HIS 138 H 0.20 0.16 0.15 -0.55 8.41 8.37 2jhsA1 HIS 138 HA -0.70 0.07 0.52 -0.75 4.63 3.77 2jhsA1 HIS 138 HB2 -0.03 0.00 0.11 -0.04 3.26 3.31 2jhsA1 HIS 138 HB3 -0.07 0.00 0.16 -0.04 3.20 3.24 2jhsA1 HIS 138 HD2 -0.68 0.11 0.10 -0.04 6.97 6.45 2jhsA1 HIS 138 HE1 -0.01 -0.01 -0.07 -0.04 7.75 7.62 2jhsA1 ILE 139 H -0.15 0.64 0.52 -0.55 8.25 8.71 2jhsA1 ILE 139 HA -0.11 0.21 1.02 -0.75 4.18 4.55 2jhsA1 ILE 139 HB -0.01 -0.01 0.09 -0.04 1.89 1.91 2jhsA1 ILE 139 HG12 0.05 -0.07 -0.16 -0.04 1.49 1.27 2jhsA1 ILE 139 HG13 0.01 0.01 -0.20 -0.04 1.21 0.98 2jhsA1 ILE 139 HG23 0.03 0.03 -0.17 -0.04 0.93 0.78 2jhsA1 ILE 139 HD13 0.18 -0.00 -0.11 -0.04 0.88 0.91 2jhsA1 ASP 140 H -0.14 0.35 0.37 -0.55 8.40 8.43 2jhsA1 ASP 140 HA -0.13 0.15 0.57 -0.75 4.63 4.47 2jhsA1 ASP 140 HB2 -0.06 0.10 -0.17 -0.04 2.71 2.53 2jhsA1 ASP 140 HB3 -0.05 -0.09 0.01 -0.04 2.70 2.53 2jhsA1 HIS 141 H -0.05 0.29 0.15 -0.55 8.41 8.25 2jhsA1 HIS 141 HA -0.19 0.30 0.88 -0.75 4.63 4.87 2jhsA1 HIS 141 HB2 0.18 0.02 -0.02 -0.04 3.26 3.40 2jhsA1 HIS 141 HB3 -0.08 -0.03 0.09 -0.04 3.20 3.14 2jhsA1 HIS 141 HD2 -0.45 0.13 -0.21 -0.04 6.97 6.40 2jhsA1 HIS 141 HE1 0.03 -0.01 -0.08 -0.04 7.75 7.66 2jhsA1 THR 142 H -0.07 0.68 0.33 -0.55 8.28 8.67 2jhsA1 THR 142 HA -0.32 0.17 0.98 -0.75 4.39 4.46 2jhsA1 THR 142 HB -0.17 -0.03 0.05 -0.04 4.32 4.13 2jhsA1 THR 142 HG23 -0.68 0.02 -0.06 -0.04 1.22 0.45 2jhsA1 ASP 143 H -0.35 0.22 0.20 -0.55 8.40 7.93 2jhsA1 ASP 143 HA -0.13 0.24 1.10 -0.75 4.63 5.09 2jhsA1 ASP 143 HB2 -0.17 -0.02 0.08 -0.04 2.71 2.57 2jhsA1 ASP 143 HB3 -0.08 0.01 -0.08 -0.04 2.70 2.52 2jhsA1 TYR 144 H 0.14 0.75 0.33 -0.55 8.29 8.96 2jhsA1 TYR 144 HA 0.09 0.15 0.98 -0.75 4.56 5.03 2jhsA1 TYR 144 HB2 0.28 -0.08 0.11 -0.04 3.06 3.33 2jhsA1 TYR 144 HB3 0.43 0.09 -0.02 -0.04 2.98 3.44 2jhsA1 TYR 144 HD2 0.21 0.08 -0.07 -0.04 7.15 7.34 2jhsA1 TYR 144 HE2 0.13 0.01 -0.08 -0.04 6.85 6.88 2jhsA1 MET 145 H 0.13 0.16 0.14 -0.55 8.47 8.36 2jhsA1 MET 145 HA -0.02 0.13 0.74 -0.75 4.52 4.62 2jhsA1 MET 145 HB2 0.06 0.01 0.13 -0.04 2.15 2.32 2jhsA1 MET 145 HB3 0.02 -0.02 0.04 -0.04 2.03 2.02 2jhsA1 MET 145 HG2 0.01 -0.01 -0.01 -0.04 2.63 2.58 2jhsA1 MET 145 HG3 0.01 0.01 0.01 -0.04 2.56 2.54 2jhsA1 MET 145 HE3 -0.02 0.02 -0.02 -0.04 2.10 2.03 2jhsA1 VAL 146 H -0.11 0.64 0.28 -0.55 8.24 8.50 2jhsA1 VAL 146 HA -0.22 0.15 0.64 -0.75 4.13 3.94 2jhsA1 VAL 146 HB -0.32 -0.04 -0.31 -0.04 2.12 1.41 2jhsA1 VAL 146 HG13 -0.08 -0.01 -0.21 -0.04 0.97 0.63 2jhsA1 VAL 146 HG23 -1.11 0.03 -0.27 -0.04 0.95 -0.44 2jhsA1 GLY 147 H 0.01 0.20 0.20 -0.55 8.43 8.29 2jhsA1 GLY 147 HA2 0.01 -0.01 0.29 -0.51 4.01 3.79 2jhsA1 GLY 147 HA3 0.04 0.33 1.05 -0.51 4.01 4.92 2jhsA1 SER 148 H -0.24 0.28 0.24 -0.55 8.46 8.19 2jhsA1 SER 148 HA 0.02 0.32 1.07 -0.75 4.49 5.15 2jhsA1 SER 148 HB2 -0.04 -0.14 0.09 -0.04 3.95 3.82 2jhsA1 SER 148 HB3 -0.11 0.00 0.15 -0.04 3.93 3.93 2jhsA1 TYR 149 H 0.08 0.53 0.32 -0.55 8.29 8.68 2jhsA1 TYR 149 HA -0.16 0.12 0.88 -0.75 4.56 4.65 2jhsA1 TYR 149 HB2 -0.01 -0.05 -0.03 -0.04 3.06 2.93 2jhsA1 TYR 149 HB3 -0.57 0.13 -0.09 -0.04 2.98 2.42 2jhsA1 TYR 149 HD2 -0.86 0.01 -0.27 -0.04 7.15 5.98 2jhsA1 TYR 149 HE2 0.00 -0.02 -0.37 -0.04 6.85 6.42 2jhsA1 GLY 150 H 0.07 0.16 0.12 -0.55 8.43 8.24 2jhsA1 GLY 150 HA2 0.10 0.04 0.53 -0.51 4.01 4.16 2jhsA1 GLY 150 HA3 0.10 0.06 0.25 -0.51 4.01 3.92 2jhsA1 PRO 151 HA 0.15 0.20 0.38 -0.51 4.44 4.65 2jhsA1 PRO 151 HB2 0.06 0.19 -0.32 -0.04 2.28 2.16 2jhsA1 PRO 151 HB3 0.08 -0.21 -0.76 -0.04 2.02 1.09 2jhsA1 PRO 151 HG2 0.06 0.01 -0.03 -0.04 2.03 2.02 2jhsA1 PRO 151 HG3 0.05 0.27 -0.27 -0.04 2.03 2.04 2jhsA1 PRO 151 HD2 0.07 0.03 0.08 -0.04 3.68 3.83 2jhsA1 PRO 151 HD3 0.08 0.01 -0.30 -0.04 3.65 3.40 2jhsA1 ARG 152 H 0.07 0.70 0.36 -0.55 8.46 9.04 2jhsA1 ARG 152 HA 0.01 0.03 0.40 -0.75 4.34 4.01 2jhsA1 ARG 152 HB2 -0.05 -0.17 0.17 -0.04 1.90 1.81 2jhsA1 ARG 152 HB3 0.03 0.17 -0.11 -0.04 1.80 1.85 2jhsA1 ARG 152 HG2 -0.15 0.04 -0.12 -0.04 1.67 1.40 2jhsA1 ARG 152 HG3 -0.26 0.02 -0.27 -0.04 1.67 1.13 2jhsA1 ARG 152 HD2 -0.13 -0.09 -0.03 -0.04 3.22 2.94 2jhsA1 ARG 152 HD3 -0.03 -0.02 -0.10 -0.04 3.22 3.03 2jhsA1 ALA 153 H -0.04 0.09 0.15 -0.55 8.40 8.05 2jhsA1 ALA 153 HA -0.05 0.15 0.55 -0.75 4.34 4.24 2jhsA1 ALA 153 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.41 2jhsA1 GLU 154 H -0.14 0.00 -0.04 -0.55 8.60 7.88 2jhsA1 GLU 154 HA -0.14 0.01 0.44 -0.75 4.29 3.85 2jhsA1 GLU 154 HB2 -0.12 -0.06 0.08 -0.04 2.09 1.95 2jhsA1 GLU 154 HB3 -0.21 -0.01 0.06 -0.04 1.99 1.79 2jhsA1 GLU 154 HG2 -0.21 0.38 -0.17 -0.04 2.34 2.30 2jhsA1 GLU 154 HG3 -0.13 -0.08 0.04 -0.04 2.34 2.13 2jhsA1 GLU 155 H -0.17 0.03 0.15 -0.55 8.60 8.07 2jhsA1 GLU 155 HA -0.27 0.12 0.45 -0.75 4.29 3.84 2jhsA1 GLU 155 HB2 -0.15 -0.08 0.05 -0.04 2.09 1.87 2jhsA1 GLU 155 HB3 -0.19 0.11 -0.11 -0.04 1.99 1.75 2jhsA1 GLU 155 HG2 -0.14 -0.01 -0.10 -0.04 2.34 2.05 2jhsA1 GLU 155 HG3 -0.12 0.01 0.01 -0.04 2.34 2.20 2jhsA1 TYR 156 H -0.47 0.70 0.44 -0.55 8.29 8.41 2jhsA1 TYR 156 HA -0.21 0.13 0.77 -0.75 4.56 4.49 2jhsA1 TYR 156 HB2 -1.84 -0.01 0.04 -0.04 3.06 1.21 2jhsA1 TYR 156 HB3 -0.54 -0.01 -0.02 -0.04 2.98 2.37 2jhsA1 TYR 156 HD2 -0.21 -0.02 -0.02 -0.04 7.15 6.86 2jhsA1 TYR 156 HE2 0.08 0.02 -0.01 -0.04 6.85 6.91 2jhsA1 GLU 157 H 0.06 0.26 0.09 -0.55 8.60 8.47 2jhsA1 GLU 157 HA 0.01 0.24 0.91 -0.75 4.29 4.70 2jhsA1 GLU 157 HB2 0.01 -0.01 0.06 -0.04 2.09 2.10 2jhsA1 GLU 157 HB3 -0.02 0.01 -0.12 -0.04 1.99 1.82 2jhsA1 GLU 157 HG2 -0.06 0.01 -0.17 -0.04 2.34 2.08 2jhsA1 GLU 157 HG3 -0.07 -0.01 -0.39 -0.04 2.34 1.83 2jhsA1 PHE 158 H 0.31 0.75 0.27 -0.55 8.34 9.12 2jhsA1 PHE 158 HA 0.16 0.17 0.89 -0.75 4.62 5.08 2jhsA1 PHE 158 HB2 0.31 0.02 0.01 -0.04 3.15 3.44 2jhsA1 PHE 158 HB3 0.21 -0.01 0.13 -0.04 3.06 3.35 2jhsA1 PHE 158 HD2 0.08 -0.03 -0.04 -0.04 7.28 7.24 2jhsA1 PHE 158 HE2 0.03 0.04 -0.09 -0.04 7.38 7.31 2jhsA1 PHE 158 HZ 0.12 -0.05 -0.17 -0.04 7.32 7.17 2jhsA1 LEU 159 H -0.48 0.24 0.14 -0.55 8.37 7.73 2jhsA1 LEU 159 HA -0.45 0.27 1.16 -0.75 4.35 4.58 2jhsA1 LEU 159 HB2 -0.20 -0.04 0.08 -0.04 1.64 1.44 2jhsA1 LEU 159 HB3 -0.22 0.17 -0.06 -0.04 1.64 1.49 2jhsA1 LEU 159 HG -0.12 -0.05 -0.26 -0.04 1.64 1.17 2jhsA1 LEU 159 HD13 -0.07 -0.00 -0.07 -0.04 0.93 0.74 2jhsA1 LEU 159 HD23 -0.11 -0.00 -0.17 -0.04 0.89 0.57 2jhsA1 THR 160 H -0.45 0.55 0.29 -0.55 8.28 8.12 2jhsA1 THR 160 HA -0.33 0.07 0.53 -0.75 4.39 3.91 2jhsA1 THR 160 HB -0.26 0.09 0.15 -0.04 4.32 4.26 2jhsA1 THR 160 HG23 -0.57 0.02 0.04 -0.04 1.22 0.67 2jhsA1 PRO 161 HA -0.02 0.06 0.63 -0.51 4.44 4.59 2jhsA1 PRO 161 HB2 0.07 0.10 -0.12 -0.04 2.28 2.28 2jhsA1 PRO 161 HB3 0.04 -0.00 0.12 -0.04 2.02 2.14 2jhsA1 PRO 161 HG2 0.18 0.03 0.08 -0.04 2.03 2.28 2jhsA1 PRO 161 HG3 0.11 0.04 0.11 -0.04 2.03 2.25 2jhsA1 PRO 161 HD2 0.32 0.05 0.20 -0.04 3.68 4.21 2jhsA1 PRO 161 HD3 0.20 0.15 0.21 -0.04 3.65 4.17 2jhsA1 VAL 162 H -0.03 0.05 0.12 -0.55 8.24 7.83 2jhsA1 VAL 162 HA -0.11 0.14 0.44 -0.75 4.13 3.85 2jhsA1 VAL 162 HB -0.03 -0.05 0.12 -0.04 2.12 2.12 2jhsA1 VAL 162 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 2jhsA1 VAL 162 HG23 -0.03 -0.01 0.00 -0.04 0.95 0.87 2jhsA1 GLU 163 H -0.33 0.79 0.47 -0.55 8.60 8.98 2jhsA1 GLU 163 HA -0.11 0.12 0.78 -0.75 4.29 4.32 2jhsA1 GLU 163 HB2 -1.07 -0.02 -0.04 -0.04 2.09 0.92 2jhsA1 GLU 163 HB3 -0.23 -0.01 0.01 -0.04 1.99 1.72 2jhsA1 GLU 163 HG2 -0.15 0.18 -0.09 -0.04 2.34 2.25 2jhsA1 GLU 163 HG3 -0.05 -0.08 -0.08 -0.04 2.34 2.08 2jhsA1 GLU 164 H -0.03 0.19 0.10 -0.55 8.60 8.31 2jhsA1 GLU 164 HA 0.08 0.27 0.89 -0.75 4.29 4.78 2jhsA1 GLU 164 HB2 0.01 -0.09 0.01 -0.04 2.09 1.98 2jhsA1 GLU 164 HB3 0.04 0.18 -0.14 -0.04 1.99 2.02 2jhsA1 GLU 164 HG2 0.03 0.11 -0.15 -0.04 2.34 2.29 2jhsA1 GLU 164 HG3 0.00 -0.07 -0.30 -0.04 2.34 1.94 2jhsA1 ALA 165 H 0.21 0.64 0.06 -0.55 8.40 8.77 2jhsA1 ALA 165 HA 0.13 0.05 0.45 -0.75 4.34 4.22 2jhsA1 ALA 165 HB3 -0.02 -0.05 0.00 -0.04 1.41 1.30 2jhsA1 PRO 166 HA -0.00 0.10 0.43 -0.51 4.44 4.46 2jhsA1 PRO 166 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 2jhsA1 PRO 166 HB3 -0.04 0.04 0.07 -0.04 2.02 2.05 2jhsA1 PRO 166 HG2 -0.04 0.07 -0.08 -0.04 2.03 1.93 2jhsA1 PRO 166 HG3 -0.21 0.07 0.01 -0.04 2.03 1.86 2jhsA1 PRO 166 HD2 -0.09 0.04 0.14 -0.04 3.68 3.73 2jhsA1 PRO 166 HD3 -0.09 0.15 0.15 -0.04 3.65 3.82 2jhsA1 LYS 167 H 0.00 0.23 0.16 -0.55 8.42 8.26 2jhsA1 LYS 167 HA -0.01 0.12 0.83 -0.75 4.32 4.50 2jhsA1 LYS 167 HB2 -0.01 0.08 -0.20 -0.04 1.87 1.70 2jhsA1 LYS 167 HB3 -0.00 -0.00 0.01 -0.04 1.79 1.76 2jhsA1 LYS 167 HG2 -0.01 -0.05 -0.16 -0.04 1.46 1.20 2jhsA1 LYS 167 HG3 -0.02 0.00 -0.09 -0.04 1.46 1.31 2jhsA1 LYS 167 HD2 -0.01 0.07 -0.12 -0.04 1.69 1.60 2jhsA1 LYS 167 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.56 2jhsA1 LYS 167 HE2 -0.00 -0.05 -0.06 -0.04 2.99 2.84 2jhsA1 LYS 167 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.88 2jhsA1 GLY 168 H -0.01 0.15 0.01 -0.55 8.43 8.03 2jhsA1 GLY 168 HA2 0.00 0.04 0.31 -0.51 4.01 3.85 2jhsA1 GLY 168 HA3 0.01 0.20 0.67 -0.51 4.01 4.38 2jhsA1 MET 169 H 0.01 0.18 0.14 -0.55 8.47 8.24 2jhsA1 MET 169 HA 0.01 0.06 0.36 -0.75 4.52 4.19 2jhsA1 MET 169 HB2 0.01 0.01 0.15 -0.04 2.15 2.27 2jhsA1 MET 169 HB3 0.01 -0.02 0.13 -0.04 2.03 2.11 2jhsA1 MET 169 HG2 0.01 0.01 -0.02 -0.04 2.63 2.59 2jhsA1 MET 169 HG3 0.01 0.07 -0.26 -0.04 2.56 2.34 2jhsA1 MET 169 HE3 0.00 -0.00 0.03 -0.04 2.10 2.09 2jhsA1 LEU 170 H 0.02 0.03 -0.26 -0.55 8.37 7.61 2jhsA1 LEU 170 HA 0.03 0.12 0.36 -0.75 4.35 4.11 2jhsA1 LEU 170 HB2 0.03 -0.01 -0.01 -0.04 1.64 1.60 2jhsA1 LEU 170 HB3 0.03 0.06 0.04 -0.04 1.64 1.72 2jhsA1 LEU 170 HG 0.01 -0.08 0.02 -0.04 1.64 1.55 2jhsA1 LEU 170 HD13 0.02 0.01 0.00 -0.04 0.93 0.91 2jhsA1 LEU 170 HD23 0.02 0.01 -0.04 -0.04 0.89 0.83 2jhsA1 ALA 171 H 0.04 0.29 -0.44 -0.55 8.40 7.74 2jhsA1 ALA 171 HA 0.13 0.12 0.59 -0.75 4.34 4.43 2jhsA1 ALA 171 HB3 0.05 -0.02 -0.21 -0.04 1.41 1.19 2jhsA1 ARG 172 H 0.04 0.27 -0.26 -0.55 8.46 7.97 2jhsA1 ARG 172 HA 0.07 0.04 0.34 -0.75 4.34 4.04 2jhsA1 ARG 172 HB2 0.02 0.07 0.09 -0.04 1.90 2.04 2jhsA1 ARG 172 HB3 0.01 0.03 0.12 -0.04 1.80 1.93 2jhsA1 ARG 172 HG2 -0.01 -0.03 -0.31 -0.04 1.67 1.29 2jhsA1 ARG 172 HG3 0.01 0.14 -0.20 -0.04 1.67 1.58 2jhsA1 ARG 172 HD2 0.00 0.04 0.01 -0.04 3.22 3.22 2jhsA1 ARG 172 HD3 -0.01 -0.13 -0.02 -0.04 3.22 3.02 2jhsA1 GLY 173 H 0.04 0.53 0.36 -0.55 8.43 8.82 2jhsA1 GLY 173 HA2 -0.01 -0.05 0.37 -0.51 4.01 3.82 2jhsA1 GLY 173 HA3 -0.07 0.20 0.85 -0.51 4.01 4.48 2jhsA1 SER 174 H -0.10 0.10 0.20 -0.55 8.46 8.12 2jhsA1 SER 174 HA 0.05 0.27 0.96 -0.75 4.49 5.02 2jhsA1 SER 174 HB2 -0.06 -0.05 0.10 -0.04 3.95 3.90 2jhsA1 SER 174 HB3 -0.01 0.08 0.01 -0.04 3.93 3.96 2jhsA1 TYR 175 H 0.14 0.76 0.50 -0.55 8.29 9.14 2jhsA1 TYR 175 HA -0.08 0.08 0.95 -0.75 4.56 4.76 2jhsA1 TYR 175 HB2 -0.09 -0.05 0.12 -0.04 3.06 3.00 2jhsA1 TYR 175 HB3 -0.08 0.04 0.09 -0.04 2.98 2.99 2jhsA1 TYR 175 HD2 -0.05 0.03 -0.10 -0.04 7.15 6.99 2jhsA1 TYR 175 HE2 -0.04 0.06 -0.10 -0.04 6.85 6.73 2jhsA1 SER 176 H 0.06 0.39 0.31 -0.55 8.46 8.67 2jhsA1 SER 176 HA -0.09 0.28 1.11 -0.75 4.49 5.03 2jhsA1 SER 176 HB2 -0.06 0.08 0.08 -0.04 3.95 4.01 2jhsA1 SER 176 HB3 -0.04 -0.00 0.01 -0.04 3.93 3.86 2jhsA1 ILE 177 H -0.32 0.81 0.43 -0.55 8.25 8.62 2jhsA1 ILE 177 HA -0.16 0.30 1.12 -0.75 4.18 4.69 2jhsA1 ILE 177 HB -1.95 -0.09 0.01 -0.04 1.89 -0.18 2jhsA1 ILE 177 HG12 -0.92 0.03 -0.22 -0.04 1.49 0.34 2jhsA1 ILE 177 HG13 -1.87 -0.02 -0.21 -0.04 1.21 -0.93 2jhsA1 ILE 177 HG23 -0.23 -0.00 -0.21 -0.04 0.93 0.44 2jhsA1 ILE 177 HD13 -0.28 0.03 -0.32 -0.04 0.88 0.26 2jhsA1 LYS 178 H 0.04 0.74 0.37 -0.55 8.42 9.02 2jhsA1 LYS 178 HA -0.06 0.18 1.00 -0.75 4.32 4.68 2jhsA1 LYS 178 HB2 0.13 -0.05 0.17 -0.04 1.87 2.08 2jhsA1 LYS 178 HB3 -0.02 0.04 0.01 -0.04 1.79 1.78 2jhsA1 LYS 178 HG2 -0.08 0.04 -0.03 -0.04 1.46 1.34 2jhsA1 LYS 178 HG3 -0.06 -0.04 -0.19 -0.04 1.46 1.13 2jhsA1 LYS 178 HD2 -0.20 -0.02 -0.07 -0.04 1.69 1.36 2jhsA1 LYS 178 HD3 -0.14 0.01 -0.05 -0.04 1.68 1.47 2jhsA1 LYS 178 HE2 -0.30 0.01 -0.06 -0.04 2.99 2.60 2jhsA1 LYS 178 HE3 -0.23 0.01 -0.08 -0.04 2.99 2.65 2jhsA1 SER 179 H -0.30 0.76 0.36 -0.55 8.46 8.74 2jhsA1 SER 179 HA -0.27 0.31 1.05 -0.75 4.49 4.82 2jhsA1 SER 179 HB2 -1.78 0.01 0.02 -0.04 3.95 2.16 2jhsA1 SER 179 HB3 -1.20 -0.00 -0.08 -0.04 3.93 2.61 2jhsA1 ARG 180 H -0.25 0.63 0.41 -0.55 8.46 8.70 2jhsA1 ARG 180 HA 0.04 0.25 1.07 -0.75 4.34 4.95 2jhsA1 ARG 180 HB2 -0.02 -0.07 0.08 -0.04 1.90 1.85 2jhsA1 ARG 180 HB3 0.05 0.03 -0.03 -0.04 1.80 1.81 2jhsA1 ARG 180 HG2 0.02 0.02 -0.02 -0.04 1.67 1.65 2jhsA1 ARG 180 HG3 -0.02 -0.03 -0.44 -0.04 1.67 1.13 2jhsA1 ARG 180 HD2 0.00 0.00 -0.10 -0.04 3.22 3.09 2jhsA1 ARG 180 HD3 0.04 -0.02 -0.12 -0.04 3.22 3.08 2jhsA1 PHE 181 H 0.46 0.70 0.36 -0.55 8.34 9.31 2jhsA1 PHE 181 HA 0.21 0.21 1.03 -0.75 4.62 5.32 2jhsA1 PHE 181 HB2 0.54 -0.01 0.03 -0.04 3.15 3.67 2jhsA1 PHE 181 HB3 0.29 -0.09 0.16 -0.04 3.06 3.38 2jhsA1 PHE 181 HD2 0.13 -0.03 -0.07 -0.04 7.28 7.27 2jhsA1 PHE 181 HE2 -0.60 -0.01 -0.15 -0.04 7.38 6.57 2jhsA1 PHE 181 HZ -1.51 0.00 -0.18 -0.04 7.32 5.58 2jhsA1 THR 182 H -0.23 0.68 0.37 -0.55 8.28 8.55 2jhsA1 THR 182 HA -0.11 0.24 0.82 -0.75 4.39 4.58 2jhsA1 THR 182 HB -0.02 -0.00 -0.26 -0.04 4.32 3.99 2jhsA1 THR 182 HG23 -0.05 0.02 -0.10 -0.04 1.22 1.05 2jhsA1 ASP 183 H -0.08 0.21 0.23 -0.55 8.40 8.22 2jhsA1 ASP 183 HA -0.07 0.37 0.59 -0.75 4.63 4.76 2jhsA1 ASP 183 HB2 0.03 0.14 0.07 -0.04 2.71 2.90 2jhsA1 ASP 183 HB3 0.11 0.12 -0.25 -0.04 2.70 2.63 2jhsA1 ASP 184 H -0.01 0.45 0.22 -0.55 8.40 8.51 2jhsA1 ASP 184 HA -0.02 0.12 0.46 -0.75 4.63 4.44 2jhsA1 ASP 184 HB2 -0.00 0.02 0.09 -0.04 2.71 2.77 2jhsA1 ASP 184 HB3 -0.01 -0.01 0.12 -0.04 2.70 2.76 2jhsA1 ASP 185 H 0.00 0.03 -0.23 -0.55 8.40 7.66 2jhsA1 ASP 185 HA -0.00 0.20 0.68 -0.75 4.63 4.75 2jhsA1 ASP 185 HB2 0.00 -0.09 0.02 -0.04 2.71 2.60 2jhsA1 ASP 185 HB3 -0.00 0.06 0.10 -0.04 2.70 2.81 2jhsA1 LYS 186 H -0.03 0.51 -0.34 -0.55 8.42 8.00 2jhsA1 LYS 186 HA -0.05 0.03 0.29 -0.75 4.32 3.84 2jhsA1 LYS 186 HB2 -0.02 0.15 0.07 -0.04 1.87 2.02 2jhsA1 LYS 186 HB3 -0.03 -0.04 0.16 -0.04 1.79 1.85 2jhsA1 LYS 186 HG2 -0.02 0.04 -0.02 -0.04 1.46 1.42 2jhsA1 LYS 186 HG3 -0.01 0.04 -0.19 -0.04 1.46 1.25 2jhsA1 LYS 186 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2jhsA1 LYS 186 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 2jhsA1 LYS 186 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 2jhsA1 LYS 186 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2jhsA1 THR 187 H -0.11 -0.10 -0.35 -0.55 8.28 7.18 2jhsA1 THR 187 HA -0.11 0.11 0.42 -0.75 4.39 4.05 2jhsA1 THR 187 HB -0.63 -0.07 -0.01 -0.04 4.32 3.56 2jhsA1 THR 187 HG23 -0.11 0.03 -0.13 -0.04 1.22 0.96 2jhsA1 ASP 188 H -0.08 0.17 0.11 -0.55 8.40 8.05 2jhsA1 ASP 188 HA -0.02 0.13 0.64 -0.75 4.63 4.62 2jhsA1 ASP 188 HB2 0.00 0.04 0.09 -0.04 2.71 2.80 2jhsA1 ASP 188 HB3 0.01 -0.00 0.20 -0.04 2.70 2.87 2jhsA1 HIS 189 H -0.09 0.53 0.18 -0.55 8.41 8.49 2jhsA1 HIS 189 HA 0.12 0.01 0.36 -0.75 4.63 4.36 2jhsA1 HIS 189 HB2 0.34 0.09 0.02 -0.04 3.26 3.68 2jhsA1 HIS 189 HB3 0.22 -0.05 -0.04 -0.04 3.20 3.28 2jhsA1 HIS 189 HD2 -0.08 0.06 -0.26 -0.04 6.97 6.65 2jhsA1 HIS 189 HE1 0.05 -0.03 -0.06 -0.04 7.75 7.66 2jhsA1 LEU 190 H 0.35 0.33 0.10 -0.55 8.37 8.60 2jhsA1 LEU 190 HA 0.24 0.13 0.36 -0.75 4.35 4.32 2jhsA1 LEU 190 HB2 0.18 0.09 -0.03 -0.04 1.64 1.84 2jhsA1 LEU 190 HB3 0.39 -0.12 -0.07 -0.04 1.64 1.81 2jhsA1 LEU 190 HG 0.39 0.02 -0.08 -0.04 1.64 1.93 2jhsA1 LEU 190 HD13 0.11 0.01 0.15 -0.04 0.93 1.16 2jhsA1 LEU 190 HD23 -0.23 0.01 -0.05 -0.04 0.89 0.58 2jhsA1 SER 191 H 0.30 0.29 0.19 -0.55 8.46 8.69 2jhsA1 SER 191 HA 0.24 0.28 1.01 -0.75 4.49 5.27 2jhsA1 SER 191 HB2 0.14 -0.03 0.10 -0.04 3.95 4.11 2jhsA1 SER 191 HB3 0.09 0.06 0.09 -0.04 3.93 4.12 2jhsA1 TRP 192 H -0.07 0.69 0.35 -0.55 7.97 8.39 2jhsA1 TRP 192 HA 0.16 0.10 0.69 -0.75 4.62 4.82 2jhsA1 TRP 192 HB2 0.27 0.00 0.10 -0.04 3.23 3.56 2jhsA1 TRP 192 HB3 0.18 0.08 -0.27 -0.04 3.23 3.18 2jhsA1 TRP 192 HD1 0.30 0.08 -0.33 -0.04 7.22 7.22 2jhsA1 TRP 192 HE1 -0.28 -0.02 -0.21 -0.04 10.20 9.65 2jhsA1 TRP 192 HE3 0.18 -0.11 -0.58 -0.04 7.59 7.04 2jhsA1 TRP 192 HZ2 0.07 -0.00 -0.15 -0.04 7.44 7.31 2jhsA1 TRP 192 HZ3 0.22 0.03 -0.21 -0.04 7.13 7.13 2jhsA1 TRP 192 HH2 0.16 -0.00 -0.18 -0.04 7.19 7.13 2jhsA1 GLU 193 H 0.48 0.26 0.23 -0.55 8.60 9.02 2jhsA1 GLU 193 HA 0.14 0.30 1.10 -0.75 4.29 5.08 2jhsA1 GLU 193 HB2 0.16 -0.03 0.09 -0.04 2.09 2.27 2jhsA1 GLU 193 HB3 0.07 0.06 0.06 -0.04 1.99 2.15 2jhsA1 GLU 193 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 2jhsA1 GLU 193 HG3 0.08 -0.12 -0.35 -0.04 2.34 1.91 2jhsA1 TRP 194 H 0.01 0.63 0.41 -0.55 7.97 8.47 2jhsA1 TRP 194 HA 0.12 0.21 0.56 -0.75 4.62 4.75 2jhsA1 TRP 194 HB2 -0.02 -0.02 0.08 -0.04 3.23 3.23 2jhsA1 TRP 194 HB3 0.20 0.05 -0.18 -0.04 3.23 3.26 2jhsA1 TRP 194 HD1 0.07 -0.04 -0.34 -0.04 7.22 6.87 2jhsA1 TRP 194 HE1 0.09 -0.02 -0.21 -0.04 10.20 10.03 2jhsA1 TRP 194 HE3 0.06 0.11 -0.18 -0.04 7.59 7.54 2jhsA1 TRP 194 HZ2 0.28 -0.01 -0.17 -0.04 7.44 7.49 2jhsA1 TRP 194 HZ3 0.35 0.01 -0.18 -0.04 7.13 7.27 2jhsA1 TRP 194 HH2 0.22 0.00 -0.18 -0.04 7.19 7.20 2jhsA1 ASN 195 H 0.26 0.24 0.22 -0.55 8.53 8.70 2jhsA1 ASN 195 HA -0.09 0.23 1.24 -0.75 4.76 5.39 2jhsA1 ASN 195 HB2 0.05 0.21 0.27 -0.04 2.88 3.38 2jhsA1 ASN 195 HB3 0.03 -0.03 0.06 -0.04 2.79 2.81 2jhsA1 ASN 195 HD21 0.06 0.08 0.05 -0.04 7.03 7.17 2jhsA1 ASN 195 HD22 0.07 0.50 0.09 -0.04 7.74 8.36 2jhsA1 LEU 196 H -0.00 0.68 0.40 -0.55 8.37 8.90 2jhsA1 LEU 196 HA 0.22 0.21 0.93 -0.75 4.35 4.95 2jhsA1 LEU 196 HB2 0.01 -0.04 -0.16 -0.04 1.64 1.40 2jhsA1 LEU 196 HB3 -0.03 -0.01 0.10 -0.04 1.64 1.66 2jhsA1 LEU 196 HG 0.02 0.03 -0.23 -0.04 1.64 1.42 2jhsA1 LEU 196 HD13 0.21 0.03 -0.09 -0.04 0.93 1.05 2jhsA1 LEU 196 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.65 2jhsA1 THR 197 H 0.14 0.82 0.35 -0.55 8.28 9.03 2jhsA1 THR 197 HA 0.11 0.22 0.82 -0.75 4.39 4.79 2jhsA1 THR 197 HB 0.09 -0.02 -0.03 -0.04 4.32 4.32 2jhsA1 THR 197 HG23 0.04 -0.02 -0.25 -0.04 1.22 0.95 2jhsA1 ILE 198 H 0.12 0.76 0.28 -0.55 8.25 8.86 2jhsA1 ILE 198 HA -0.04 0.30 0.84 -0.75 4.18 4.53 2jhsA1 ILE 198 HB 0.12 0.08 0.18 -0.04 1.89 2.23 2jhsA1 ILE 198 HG12 0.10 0.06 -0.05 -0.04 1.49 1.56 2jhsA1 ILE 198 HG13 -0.07 0.02 -0.04 -0.04 1.21 1.09 2jhsA1 ILE 198 HG23 -0.03 -0.01 -0.22 -0.04 0.93 0.62 2jhsA1 ILE 198 HD13 -0.07 -0.02 -0.22 -0.04 0.88 0.53 2jhsA1 LYS 199 H -0.12 0.60 0.31 -0.55 8.42 8.66 2jhsA1 LYS 199 HA -0.03 0.12 0.91 -0.75 4.32 4.57 2jhsA1 LYS 199 HB2 -0.09 0.11 -0.01 -0.04 1.87 1.85 2jhsA1 LYS 199 HB3 -0.04 -0.09 0.12 -0.04 1.79 1.74 2jhsA1 LYS 199 HG2 0.00 0.02 -0.10 -0.04 1.46 1.34 2jhsA1 LYS 199 HG3 0.01 -0.02 -0.46 -0.04 1.46 0.95 2jhsA1 LYS 199 HD2 0.04 0.01 -0.05 -0.04 1.69 1.65 2jhsA1 LYS 199 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 2jhsA1 LYS 199 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 2jhsA1 LYS 199 HE3 0.04 -0.02 -0.13 -0.04 2.99 2.84 2jhsA1 LYS 200 H -0.04 0.16 0.17 -0.55 8.42 8.15 2jhsA1 LYS 200 HA -0.06 0.04 0.51 -0.75 4.32 4.05 2jhsA1 LYS 200 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.94 2jhsA1 LYS 200 HB3 -0.02 0.02 0.11 -0.04 1.79 1.86 2jhsA1 LYS 200 HG2 -0.02 0.04 -0.06 -0.04 1.46 1.37 2jhsA1 LYS 200 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.44 2jhsA1 LYS 200 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.67 2jhsA1 LYS 200 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 2jhsA1 LYS 200 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 2jhsA1 LYS 200 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2jhsA1 ASP 201 H -0.07 0.16 -0.09 -0.55 8.40 7.85 2jhsA1 ASP 201 HA -0.16 0.16 0.71 -0.75 4.63 4.58 2jhsA1 ASP 201 HB2 0.01 -0.03 -0.05 -0.04 2.71 2.60 2jhsA1 ASP 201 HB3 0.06 0.04 0.01 -0.04 2.70 2.77 2jhsA1 TRP 202 H 0.16 0.13 0.03 -0.55 7.97 7.74 2jhsA1 TRP 202 HA 0.02 0.11 0.12 -0.75 4.62 4.12 2jhsA1 TRP 202 HB2 0.01 0.01 0.11 -0.04 3.23 3.33 2jhsA1 TRP 202 HB3 0.02 0.05 0.09 -0.04 3.23 3.35 2jhsA1 TRP 202 HD1 0.01 -0.02 0.06 -0.04 7.22 7.24 2jhsA1 TRP 202 HE1 0.01 0.01 -0.01 -0.04 10.20 10.17 2jhsA1 TRP 202 HE3 0.01 0.05 -0.03 -0.04 7.59 7.58 2jhsA1 TRP 202 HZ2 0.01 -0.03 -0.18 -0.04 7.44 7.20 2jhsA1 TRP 202 HZ3 -0.01 0.29 0.15 -0.04 7.13 7.51 2jhsA1 TRP 202 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.14