============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 18 1.040 57.484 -1.465 17.047 -99.200 -91.000 TRP6 18 1.020 55.704 -2.960 17.409 -99.200 -91.000 HIS 19 0.900 60.121 7.322 20.738 -99.200 -91.000 HIS 23 0.900 50.398 10.821 17.619 -99.200 -91.000 TYR 24 0.840 51.136 9.074 9.376 -99.200 -91.000 PHE 31 1.000 42.147 1.482 9.034 -99.200 -91.000 PHE 37 1.000 50.417 -0.910 16.956 -99.200 -91.000 HIS 60 0.900 41.828 -4.552 17.930 -99.200 -91.000 PHE 100 1.000 60.163 -12.449 0.773 -99.200 -91.000 PHE 112 1.000 54.294 -16.503 17.903 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jheA1 GLY 75 HA2 0.09 -0.10 0.13 -0.51 4.01 3.63 1jheA1 GLY 75 HA3 0.12 -0.08 -0.05 -0.51 4.01 3.49 1jheA1 LEU 76 H 0.13 0.27 0.19 -0.55 8.37 8.42 1jheA1 LEU 76 HA 0.07 0.19 0.44 -0.75 4.35 4.30 1jheA1 LEU 76 HB2 0.11 0.04 0.18 -0.04 1.64 1.92 1jheA1 LEU 76 HB3 0.02 -0.06 -0.15 -0.04 1.64 1.41 1jheA1 LEU 76 HG 0.08 0.09 0.02 -0.04 1.64 1.79 1jheA1 LEU 76 HD13 0.01 -0.04 -0.15 -0.04 0.93 0.70 1jheA1 LEU 76 HD23 0.02 0.05 -0.27 -0.04 0.89 0.65 1jheA1 PRO 77 HA -0.45 0.36 0.89 -0.51 4.44 4.73 1jheA1 PRO 77 HB2 -0.22 -0.06 -0.01 -0.04 2.28 1.96 1jheA1 PRO 77 HB3 -0.32 0.06 0.12 -0.04 2.02 1.83 1jheA1 PRO 77 HG2 -0.01 -0.10 0.31 -0.04 2.03 2.19 1jheA1 PRO 77 HG3 -0.02 0.04 0.18 -0.04 2.03 2.19 1jheA1 PRO 77 HD2 0.04 0.11 0.23 -0.04 3.68 4.01 1jheA1 PRO 77 HD3 0.06 0.36 0.33 -0.04 3.65 4.35 1jheA1 LEU 78 H -0.12 0.62 0.34 -0.55 8.37 8.65 1jheA1 LEU 78 HA -0.08 0.14 0.77 -0.75 4.35 4.43 1jheA1 LEU 78 HB2 0.15 0.03 -0.07 -0.04 1.64 1.70 1jheA1 LEU 78 HB3 0.09 -0.07 0.13 -0.04 1.64 1.75 1jheA1 LEU 78 HG 0.01 -0.06 -0.15 -0.04 1.64 1.40 1jheA1 LEU 78 HD13 -0.09 0.02 -0.17 -0.04 0.93 0.65 1jheA1 LEU 78 HD23 0.11 0.01 -0.13 -0.04 0.89 0.84 1jheA1 VAL 79 H -0.20 0.60 0.23 -0.55 8.24 8.33 1jheA1 VAL 79 HA -0.14 0.31 1.04 -0.75 4.13 4.58 1jheA1 VAL 79 HB -0.27 -0.10 -0.01 -0.04 2.12 1.69 1jheA1 VAL 79 HG13 -0.31 0.02 -0.24 -0.04 0.97 0.40 1jheA1 VAL 79 HG23 -1.08 0.04 -0.14 -0.04 0.95 -0.27 1jheA1 GLY 80 H -0.13 0.09 0.01 -0.55 8.43 7.86 1jheA1 GLY 80 HA2 0.05 0.03 0.27 -0.51 4.01 3.85 1jheA1 GLY 80 HA3 0.10 0.24 0.97 -0.51 4.01 4.81 1jheA1 ARG 81 H 0.19 0.14 0.13 -0.55 8.46 8.36 1jheA1 ARG 81 HA 0.06 0.11 0.78 -0.75 4.34 4.53 1jheA1 ARG 81 HB2 0.13 0.03 -0.02 -0.04 1.90 1.99 1jheA1 ARG 81 HB3 0.08 0.04 0.01 -0.04 1.80 1.89 1jheA1 ARG 81 HG2 0.05 -0.02 -0.05 -0.04 1.67 1.61 1jheA1 ARG 81 HG3 0.08 -0.02 0.02 -0.04 1.67 1.72 1jheA1 ARG 81 HD2 0.04 0.00 -0.06 -0.04 3.22 3.17 1jheA1 ARG 81 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.18 1jheA1 VAL 82 H 0.07 0.66 0.27 -0.55 8.24 8.70 1jheA1 VAL 82 HA 0.19 0.14 0.51 -0.75 4.13 4.21 1jheA1 VAL 82 HB 0.17 0.06 -0.27 -0.04 2.12 2.03 1jheA1 VAL 82 HG13 0.01 -0.00 -0.34 -0.04 0.97 0.60 1jheA1 VAL 82 HG23 0.11 0.00 -0.31 -0.04 0.95 0.72 1jheA1 ALA 83 H 0.06 0.35 -0.01 -0.55 8.40 8.26 1jheA1 ALA 83 HA 0.02 0.21 1.02 -0.75 4.34 4.84 1jheA1 ALA 83 HB3 0.03 0.01 -0.02 -0.04 1.41 1.39 1jheA1 ALA 84 H -0.02 0.69 0.09 -0.55 8.40 8.62 1jheA1 ALA 84 HA -0.09 0.22 0.68 -0.75 4.34 4.40 1jheA1 ALA 84 HB3 -0.08 -0.04 -0.14 -0.04 1.41 1.11 1jheA1 GLY 85 H -0.07 0.59 -0.43 -0.55 8.43 7.97 1jheA1 GLY 85 HA2 -0.24 0.01 0.24 -0.51 4.01 3.52 1jheA1 GLY 85 HA3 0.02 0.01 0.55 -0.51 4.01 4.08 1jheA1 GLU 86 H 0.13 0.07 0.08 -0.55 8.60 8.33 1jheA1 GLU 86 HA 0.06 0.11 0.43 -0.75 4.29 4.13 1jheA1 GLU 86 HB2 0.08 -0.03 0.10 -0.04 2.09 2.20 1jheA1 GLU 86 HB3 0.07 -0.06 0.11 -0.04 1.99 2.07 1jheA1 GLU 86 HG2 0.03 0.20 -0.33 -0.04 2.34 2.20 1jheA1 GLU 86 HG3 0.04 0.01 -0.01 -0.04 2.34 2.33 1jheA1 PRO 87 HA 0.02 0.24 0.27 -0.51 4.44 4.46 1jheA1 PRO 87 HB2 0.01 -0.02 -0.06 -0.04 2.28 2.17 1jheA1 PRO 87 HB3 -0.00 0.08 -0.38 -0.04 2.02 1.67 1jheA1 PRO 87 HG2 0.03 -0.01 -0.03 -0.04 2.03 1.98 1jheA1 PRO 87 HG3 0.02 0.04 -0.03 -0.04 2.03 2.03 1jheA1 PRO 87 HD2 0.03 0.06 0.11 -0.04 3.68 3.83 1jheA1 PRO 87 HD3 0.04 0.11 0.22 -0.04 3.65 3.98 1jheA1 LEU 88 H 0.02 0.34 0.33 -0.55 8.37 8.51 1jheA1 LEU 88 HA 0.01 0.24 1.03 -0.75 4.35 4.87 1jheA1 LEU 88 HB2 0.03 0.06 0.08 -0.04 1.64 1.76 1jheA1 LEU 88 HB3 0.03 0.03 0.02 -0.04 1.64 1.67 1jheA1 LEU 88 HG 0.04 -0.03 0.07 -0.04 1.64 1.69 1jheA1 LEU 88 HD13 0.06 -0.02 -0.28 -0.04 0.93 0.65 1jheA1 LEU 88 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.80 1jheA1 PRO 89 HA -0.05 0.13 0.54 -0.51 4.44 4.54 1jheA1 PRO 89 HB2 -0.02 -0.01 0.00 -0.04 2.28 2.22 1jheA1 PRO 89 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 1jheA1 PRO 89 HG2 0.01 0.00 0.14 -0.04 2.03 2.14 1jheA1 PRO 89 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 1jheA1 PRO 89 HD2 0.01 0.06 0.25 -0.04 3.68 3.97 1jheA1 PRO 89 HD3 -0.00 0.18 0.20 -0.04 3.65 3.99 1jheA1 ALA 90 H -0.11 0.31 0.17 -0.55 8.40 8.22 1jheA1 ALA 90 HA 0.03 0.03 0.58 -0.75 4.34 4.22 1jheA1 ALA 90 HB3 0.10 0.02 -0.09 -0.04 1.41 1.40 1jheA1 GLN 91 H 0.02 0.16 0.06 -0.55 8.47 8.16 1jheA1 GLN 91 HA -0.07 0.09 0.70 -0.75 4.36 4.31 1jheA1 GLN 91 HB2 0.02 -0.03 0.19 -0.04 2.15 2.29 1jheA1 GLN 91 HB3 0.03 0.07 0.06 -0.04 2.02 2.14 1jheA1 GLN 91 HG2 -0.03 -0.06 -0.02 -0.04 2.40 2.25 1jheA1 GLN 91 HG3 -0.01 -0.00 0.02 -0.04 2.39 2.35 1jheA1 GLN 91 HE21 -0.09 -0.01 0.00 -0.04 6.97 6.84 1jheA1 GLN 91 HE22 -0.09 -0.03 -0.08 -0.04 7.69 7.45 1jheA1 TRP 92 H -0.01 0.17 0.14 -0.55 7.97 7.72 1jheA1 TRP 92 HA 0.01 0.18 0.56 -0.75 4.62 4.61 1jheA1 TRP 92 HB2 -0.07 -0.09 0.11 -0.04 3.23 3.14 1jheA1 TRP 92 HB3 -0.10 -0.01 0.00 -0.04 3.23 3.09 1jheA1 TRP 92 HD1 -0.00 -0.09 -0.14 -0.04 7.22 6.95 1jheA1 TRP 92 HE1 0.01 0.32 -0.06 -0.04 10.20 10.43 1jheA1 TRP 92 HE3 -0.19 -0.02 -0.06 -0.04 7.59 7.27 1jheA1 TRP 92 HZ2 0.05 -0.01 -0.12 -0.04 7.44 7.31 1jheA1 TRP 92 HZ3 -0.07 -0.02 -0.11 -0.04 7.13 6.89 1jheA1 TRP 92 HH2 0.10 -0.06 -0.16 -0.04 7.19 7.03 1jheA1 HIS 93 H 0.17 0.59 0.29 -0.55 8.41 8.92 1jheA1 HIS 93 HA 0.04 0.03 0.61 -0.75 4.63 4.55 1jheA1 HIS 93 HB2 0.06 0.11 -0.27 -0.04 3.26 3.12 1jheA1 HIS 93 HB3 0.05 -0.02 -0.06 -0.04 3.20 3.12 1jheA1 HIS 93 HD2 0.02 0.00 0.03 -0.04 6.97 6.98 1jheA1 HIS 93 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 1jheA1 ILE 94 H -0.53 0.11 0.11 -0.55 8.25 7.39 1jheA1 ILE 94 HA -0.15 0.11 0.49 -0.75 4.18 3.87 1jheA1 ILE 94 HB -0.22 -0.02 0.18 -0.04 1.89 1.79 1jheA1 ILE 94 HG12 -0.21 -0.05 0.09 -0.04 1.49 1.28 1jheA1 ILE 94 HG13 -0.09 0.02 0.04 -0.04 1.21 1.14 1jheA1 ILE 94 HG23 -0.05 0.00 -0.13 -0.04 0.93 0.72 1jheA1 ILE 94 HD13 -0.16 0.01 -0.05 -0.04 0.88 0.63 1jheA1 GLU 95 H -0.04 0.76 0.54 -0.55 8.60 9.32 1jheA1 GLU 95 HA 0.09 0.14 0.83 -0.75 4.29 4.60 1jheA1 GLU 95 HB2 0.03 0.00 0.07 -0.04 2.09 2.16 1jheA1 GLU 95 HB3 0.05 -0.06 0.05 -0.04 1.99 1.99 1jheA1 GLU 95 HG2 0.08 -0.05 -0.03 -0.04 2.34 2.30 1jheA1 GLU 95 HG3 0.16 0.07 -0.27 -0.04 2.34 2.26 1jheA1 GLY 96 H -0.08 0.24 0.25 -0.55 8.43 8.29 1jheA1 GLY 96 HA2 0.05 0.09 0.37 -0.51 4.01 4.01 1jheA1 GLY 96 HA3 -0.02 0.06 0.37 -0.51 4.01 3.92 1jheA1 HIS 97 H -0.02 0.23 0.13 -0.55 8.41 8.21 1jheA1 HIS 97 HA 0.08 0.42 0.89 -0.75 4.63 5.27 1jheA1 HIS 97 HB2 -0.04 -0.08 -0.03 -0.04 3.26 3.07 1jheA1 HIS 97 HB3 0.00 0.02 -0.27 -0.04 3.20 2.91 1jheA1 HIS 97 HD2 -0.02 -0.12 -0.35 -0.04 6.97 6.43 1jheA1 HIS 97 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.65 1jheA1 TYR 98 H 0.26 0.85 0.16 -0.55 8.29 9.02 1jheA1 TYR 98 HA 0.04 0.13 0.86 -0.75 4.56 4.83 1jheA1 TYR 98 HB2 0.01 0.02 0.03 -0.04 3.06 3.08 1jheA1 TYR 98 HB3 0.02 0.00 -0.12 -0.04 2.98 2.85 1jheA1 TYR 98 HD2 -0.01 0.07 -0.18 -0.04 7.15 6.98 1jheA1 TYR 98 HE2 -0.02 -0.02 -0.15 -0.04 6.85 6.63 1jheA1 GLN 99 H 0.07 0.19 0.05 -0.55 8.47 8.23 1jheA1 GLN 99 HA 0.08 0.07 0.56 -0.75 4.36 4.32 1jheA1 GLN 99 HB2 0.04 -0.00 0.20 -0.04 2.15 2.34 1jheA1 GLN 99 HB3 0.04 -0.00 0.08 -0.04 2.02 2.09 1jheA1 GLN 99 HG2 0.01 0.02 -0.01 -0.04 2.40 2.38 1jheA1 GLN 99 HG3 0.01 0.00 0.01 -0.04 2.39 2.38 1jheA1 GLN 99 HE21 0.04 0.11 -0.03 -0.04 6.97 7.05 1jheA1 GLN 99 HE22 0.03 -0.05 -0.03 -0.04 7.69 7.61 1jheA1 VAL 100 H 0.11 0.36 0.15 -0.55 8.24 8.31 1jheA1 VAL 100 HA 0.07 0.10 0.73 -0.75 4.13 4.27 1jheA1 VAL 100 HB 0.14 0.01 -0.05 -0.04 2.12 2.18 1jheA1 VAL 100 HG13 0.18 0.03 -0.18 -0.04 0.97 0.95 1jheA1 VAL 100 HG23 0.12 -0.03 -0.36 -0.04 0.95 0.64 1jheA1 ASP 101 H 0.04 0.13 0.06 -0.55 8.40 8.08 1jheA1 ASP 101 HA 0.05 0.11 0.41 -0.75 4.63 4.44 1jheA1 ASP 101 HB2 0.01 0.06 0.13 -0.04 2.71 2.87 1jheA1 ASP 101 HB3 -0.01 0.01 0.12 -0.04 2.70 2.77 1jheA1 PRO 102 HA 0.22 0.11 0.56 -0.51 4.44 4.81 1jheA1 PRO 102 HB2 0.08 -0.04 0.07 -0.04 2.28 2.34 1jheA1 PRO 102 HB3 0.09 0.41 0.23 -0.04 2.02 2.71 1jheA1 PRO 102 HG2 0.07 0.05 0.09 -0.04 2.03 2.19 1jheA1 PRO 102 HG3 0.08 0.11 0.10 -0.04 2.03 2.28 1jheA1 PRO 102 HD2 0.06 0.04 0.24 -0.04 3.68 3.97 1jheA1 PRO 102 HD3 0.07 0.10 0.22 -0.04 3.65 4.00 1jheA1 SER 103 H 0.05 0.06 -0.25 -0.55 8.46 7.77 1jheA1 SER 103 HA 0.05 0.14 0.45 -0.75 4.49 4.37 1jheA1 SER 103 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 1jheA1 SER 103 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 1jheA1 LEU 104 H -0.04 0.30 -0.53 -0.55 8.37 7.55 1jheA1 LEU 104 HA -0.19 0.03 0.37 -0.75 4.35 3.80 1jheA1 LEU 104 HB2 -0.65 0.12 -0.02 -0.04 1.64 1.05 1jheA1 LEU 104 HB3 -0.65 -0.02 0.02 -0.04 1.64 0.95 1jheA1 LEU 104 HG -0.11 -0.05 0.02 -0.04 1.64 1.46 1jheA1 LEU 104 HD13 -0.17 -0.01 -0.00 -0.04 0.93 0.71 1jheA1 LEU 104 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.70 1jheA1 PHE 105 H 0.13 0.24 -0.41 -0.55 8.34 7.74 1jheA1 PHE 105 HA -0.03 0.18 0.91 -0.75 4.62 4.93 1jheA1 PHE 105 HB2 -0.03 0.04 -0.10 -0.04 3.15 3.01 1jheA1 PHE 105 HB3 -0.04 0.15 -0.01 -0.04 3.06 3.12 1jheA1 PHE 105 HD2 -0.03 0.18 0.02 -0.04 7.28 7.40 1jheA1 PHE 105 HE2 -0.04 -0.01 -0.11 -0.04 7.38 7.19 1jheA1 PHE 105 HZ -0.05 -0.02 -0.17 -0.04 7.32 7.04 1jheA1 LYS 106 H 0.09 0.22 0.08 -0.55 8.42 8.26 1jheA1 LYS 106 HA 0.00 0.04 0.80 -0.75 4.32 4.40 1jheA1 LYS 106 HB2 -0.00 0.00 -0.09 -0.04 1.87 1.74 1jheA1 LYS 106 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.81 1jheA1 LYS 106 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.38 1jheA1 LYS 106 HG3 -0.01 0.04 -0.04 -0.04 1.46 1.41 1jheA1 LYS 106 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1jheA1 LYS 106 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1jheA1 LYS 106 HE2 -0.02 0.03 -0.08 -0.04 2.99 2.88 1jheA1 LYS 106 HE3 -0.04 -0.00 -0.09 -0.04 2.99 2.82 1jheA1 PRO 107 HA -0.09 0.04 0.33 -0.51 4.44 4.21 1jheA1 PRO 107 HB2 -1.01 0.11 -0.06 -0.04 2.28 1.28 1jheA1 PRO 107 HB3 -0.41 -0.03 0.10 -0.04 2.02 1.63 1jheA1 PRO 107 HG2 -0.52 0.02 0.03 -0.04 2.03 1.52 1jheA1 PRO 107 HG3 -0.22 -0.00 0.02 -0.04 2.03 1.78 1jheA1 PRO 107 HD2 -0.17 0.06 0.17 -0.04 3.68 3.70 1jheA1 PRO 107 HD3 -0.10 0.16 0.35 -0.04 3.65 4.01 1jheA1 ASN 108 H 0.00 0.00 0.08 -0.55 8.53 8.07 1jheA1 ASN 108 HA 0.12 0.34 0.38 -0.75 4.76 4.84 1jheA1 ASN 108 HB2 0.11 -0.09 0.04 -0.04 2.88 2.90 1jheA1 ASN 108 HB3 0.10 0.08 -0.07 -0.04 2.79 2.85 1jheA1 ASN 108 HD21 0.04 -0.04 -0.03 -0.04 7.03 6.97 1jheA1 ASN 108 HD22 0.06 0.01 -0.05 -0.04 7.74 7.72 1jheA1 ALA 109 H 0.14 0.29 0.26 -0.55 8.40 8.54 1jheA1 ALA 109 HA -0.11 0.09 0.37 -0.75 4.34 3.93 1jheA1 ALA 109 HB3 -0.37 -0.02 0.03 -0.04 1.41 1.01 1jheA1 ASP 110 H -0.14 0.79 0.49 -0.55 8.40 8.99 1jheA1 ASP 110 HA 0.05 0.16 0.90 -0.75 4.63 4.99 1jheA1 ASP 110 HB2 0.16 0.02 0.15 -0.04 2.71 3.00 1jheA1 ASP 110 HB3 0.14 -0.01 0.12 -0.04 2.70 2.91 1jheA1 PHE 111 H -0.30 0.25 0.31 -0.55 8.34 8.05 1jheA1 PHE 111 HA -0.14 0.13 0.49 -0.75 4.62 4.34 1jheA1 PHE 111 HB2 -0.24 0.07 0.18 -0.04 3.15 3.11 1jheA1 PHE 111 HB3 -0.16 0.15 -0.05 -0.04 3.06 2.96 1jheA1 PHE 111 HD2 -0.30 0.03 -0.32 -0.04 7.28 6.65 1jheA1 PHE 111 HE2 -0.45 -0.01 -0.25 -0.04 7.38 6.63 1jheA1 PHE 111 HZ -0.08 -0.02 -0.26 -0.04 7.32 6.92 1jheA1 LEU 112 H -0.01 0.81 0.38 -0.55 8.37 9.00 1jheA1 LEU 112 HA -0.29 0.38 1.00 -0.75 4.35 4.69 1jheA1 LEU 112 HB2 -0.17 -0.06 -0.10 -0.04 1.64 1.26 1jheA1 LEU 112 HB3 -0.25 -0.03 -0.08 -0.04 1.64 1.24 1jheA1 LEU 112 HG -0.15 -0.06 -0.46 -0.04 1.64 0.93 1jheA1 LEU 112 HD13 -0.26 0.00 -0.26 -0.04 0.93 0.37 1jheA1 LEU 112 HD23 -0.26 0.01 -0.31 -0.04 0.89 0.29 1jheA1 LEU 113 H -0.20 0.34 0.27 -0.55 8.37 8.23 1jheA1 LEU 113 HA -0.16 0.26 0.85 -0.75 4.35 4.56 1jheA1 LEU 113 HB2 -0.13 -0.03 -0.06 -0.04 1.64 1.38 1jheA1 LEU 113 HB3 -0.05 0.02 -0.23 -0.04 1.64 1.34 1jheA1 LEU 113 HG -0.20 -0.02 -0.51 -0.04 1.64 0.86 1jheA1 LEU 113 HD13 0.03 -0.01 -0.25 -0.04 0.93 0.65 1jheA1 LEU 113 HD23 -0.62 0.03 -0.29 -0.04 0.89 -0.03 1jheA1 ARG 114 H -0.04 0.61 0.31 -0.55 8.46 8.79 1jheA1 ARG 114 HA -0.05 0.20 0.74 -0.75 4.34 4.48 1jheA1 ARG 114 HB2 -0.01 -0.01 -0.01 -0.04 1.90 1.82 1jheA1 ARG 114 HB3 0.01 -0.08 0.03 -0.04 1.80 1.72 1jheA1 ARG 114 HG2 0.02 -0.07 -0.08 -0.04 1.67 1.50 1jheA1 ARG 114 HG3 0.00 0.11 -0.33 -0.04 1.67 1.41 1jheA1 ARG 114 HD2 0.00 -0.06 0.03 -0.04 3.22 3.16 1jheA1 ARG 114 HD3 -0.02 0.16 -0.04 -0.04 3.22 3.28 1jheA1 VAL 115 H -0.03 0.75 0.19 -0.55 8.24 8.60 1jheA1 VAL 115 HA -0.01 0.16 0.57 -0.75 4.13 4.10 1jheA1 VAL 115 HB -0.02 -0.00 0.05 -0.04 2.12 2.10 1jheA1 VAL 115 HG13 -0.02 -0.04 -0.34 -0.04 0.97 0.53 1jheA1 VAL 115 HG23 -0.04 0.04 -0.16 -0.04 0.95 0.74 1jheA1 SER 116 H 0.01 0.42 0.29 -0.55 8.46 8.63 1jheA1 SER 116 HA 0.02 0.03 0.89 -0.75 4.49 4.67 1jheA1 SER 116 HB2 0.03 0.05 -0.08 -0.04 3.95 3.91 1jheA1 SER 116 HB3 0.03 0.06 0.12 -0.04 3.93 4.10 1jheA1 GLY 117 H 0.02 0.10 0.14 -0.55 8.43 8.14 1jheA1 GLY 117 HA2 0.07 0.02 0.39 -0.51 4.01 3.98 1jheA1 GLY 117 HA3 0.02 0.32 0.90 -0.51 4.01 4.75 1jheA1 MET 118 H 0.16 0.16 0.21 -0.55 8.47 8.45 1jheA1 MET 118 HA 0.00 0.25 0.95 -0.75 4.52 4.97 1jheA1 MET 118 HB2 0.23 0.03 0.12 -0.04 2.15 2.48 1jheA1 MET 118 HB3 0.13 -0.01 0.22 -0.04 2.03 2.33 1jheA1 MET 118 HG2 0.07 -0.08 -0.12 -0.04 2.63 2.46 1jheA1 MET 118 HG3 0.07 0.05 0.03 -0.04 2.56 2.67 1jheA1 MET 118 HE3 0.02 -0.01 0.07 -0.04 2.10 2.14 1jheA1 SER 119 H -0.41 0.62 0.01 -0.55 8.46 8.13 1jheA1 SER 119 HA -0.99 0.04 0.38 -0.75 4.49 3.17 1jheA1 SER 119 HB2 -0.85 -0.01 0.00 -0.04 3.95 3.06 1jheA1 SER 119 HB3 -1.36 0.05 -0.14 -0.04 3.93 2.45 1jheA1 MET 120 H -0.14 0.18 -0.39 -0.55 8.47 7.56 1jheA1 MET 120 HA -0.07 0.10 0.87 -0.75 4.52 4.66 1jheA1 MET 120 HB2 -0.06 0.07 0.01 -0.04 2.15 2.13 1jheA1 MET 120 HB3 -0.04 -0.01 0.10 -0.04 2.03 2.04 1jheA1 MET 120 HG2 -0.10 -0.03 -0.17 -0.04 2.63 2.29 1jheA1 MET 120 HG3 -0.05 0.04 -0.17 -0.04 2.56 2.33 1jheA1 MET 120 HE3 -0.03 0.01 -0.17 -0.04 2.10 1.88 1jheA1 LYS 121 H -0.02 0.38 -0.33 -0.55 8.42 7.90 1jheA1 LYS 121 HA -0.00 0.15 0.39 -0.75 4.32 4.10 1jheA1 LYS 121 HB2 0.03 -0.04 0.06 -0.04 1.87 1.88 1jheA1 LYS 121 HB3 0.03 0.03 0.18 -0.04 1.79 1.99 1jheA1 LYS 121 HG2 0.06 0.09 0.19 -0.04 1.46 1.75 1jheA1 LYS 121 HG3 0.04 0.02 -0.03 -0.04 1.46 1.44 1jheA1 LYS 121 HD2 0.08 -0.01 0.08 -0.04 1.69 1.79 1jheA1 LYS 121 HD3 0.09 -0.09 0.07 -0.04 1.68 1.71 1jheA1 LYS 121 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1jheA1 LYS 121 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 1jheA1 ASP 122 H 0.01 0.70 0.10 -0.55 8.40 8.66 1jheA1 ASP 122 HA 0.01 0.04 0.38 -0.75 4.63 4.31 1jheA1 ASP 122 HB2 0.01 0.08 0.04 -0.04 2.71 2.80 1jheA1 ASP 122 HB3 0.01 -0.01 0.10 -0.04 2.70 2.75 1jheA1 ILE 123 H -0.01 0.20 -0.74 -0.55 8.25 7.16 1jheA1 ILE 123 HA -0.00 0.25 0.95 -0.75 4.18 4.63 1jheA1 ILE 123 HB -0.01 0.01 0.15 -0.04 1.89 2.00 1jheA1 ILE 123 HG12 -0.02 -0.04 -0.07 -0.04 1.49 1.32 1jheA1 ILE 123 HG13 -0.01 -0.01 -0.18 -0.04 1.21 0.96 1jheA1 ILE 123 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.71 1jheA1 ILE 123 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.75 1jheA1 GLY 124 H -0.00 0.58 -0.05 -0.55 8.43 8.41 1jheA1 GLY 124 HA2 -0.00 0.00 0.29 -0.51 4.01 3.79 1jheA1 GLY 124 HA3 -0.00 0.11 0.50 -0.51 4.01 4.11 1jheA1 ILE 125 H -0.01 0.36 -0.14 -0.55 8.25 7.90 1jheA1 ILE 125 HA -0.02 0.10 0.68 -0.75 4.18 4.19 1jheA1 ILE 125 HB -0.03 -0.00 0.05 -0.04 1.89 1.86 1jheA1 ILE 125 HG12 -0.03 0.03 -0.16 -0.04 1.49 1.29 1jheA1 ILE 125 HG13 -0.02 0.05 -0.21 -0.04 1.21 0.98 1jheA1 ILE 125 HG23 -0.04 -0.01 -0.22 -0.04 0.93 0.63 1jheA1 ILE 125 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.68 1jheA1 MET 126 H -0.01 0.22 0.07 -0.55 8.47 8.20 1jheA1 MET 126 HA -0.00 0.12 0.83 -0.75 4.52 4.71 1jheA1 MET 126 HB2 -0.00 0.02 0.00 -0.04 2.15 2.14 1jheA1 MET 126 HB3 0.01 -0.01 0.04 -0.04 2.03 2.02 1jheA1 MET 126 HG2 -0.00 0.09 -0.34 -0.04 2.63 2.33 1jheA1 MET 126 HG3 0.00 0.02 -0.06 -0.04 2.56 2.48 1jheA1 MET 126 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 1jheA1 ASP 127 H 0.01 0.07 0.09 -0.55 8.40 8.02 1jheA1 ASP 127 HA 0.00 0.02 0.26 -0.75 4.63 4.16 1jheA1 ASP 127 HB2 0.02 -0.03 0.07 -0.04 2.71 2.73 1jheA1 ASP 127 HB3 0.02 0.03 0.06 -0.04 2.70 2.77 1jheA1 GLY 128 H 0.00 0.73 0.30 -0.55 8.43 8.92 1jheA1 GLY 128 HA2 0.00 -0.01 0.43 -0.51 4.01 3.92 1jheA1 GLY 128 HA3 0.00 0.07 0.61 -0.51 4.01 4.18 1jheA1 ASP 129 H -0.02 0.55 -0.30 -0.55 8.40 8.09 1jheA1 ASP 129 HA -0.03 -0.00 0.52 -0.75 4.63 4.36 1jheA1 ASP 129 HB2 -0.03 0.02 0.06 -0.04 2.71 2.72 1jheA1 ASP 129 HB3 -0.04 0.03 -0.07 -0.04 2.70 2.58 1jheA1 LEU 130 H -0.08 0.68 0.44 -0.55 8.37 8.87 1jheA1 LEU 130 HA -0.13 0.29 0.87 -0.75 4.35 4.63 1jheA1 LEU 130 HB2 -0.17 -0.04 0.23 -0.04 1.64 1.62 1jheA1 LEU 130 HB3 -0.26 -0.03 -0.01 -0.04 1.64 1.29 1jheA1 LEU 130 HG -0.13 0.01 0.06 -0.04 1.64 1.54 1jheA1 LEU 130 HD13 -0.42 -0.02 -0.09 -0.04 0.93 0.35 1jheA1 LEU 130 HD23 -0.20 0.01 -0.11 -0.04 0.89 0.55 1jheA1 LEU 131 H -0.14 0.59 0.30 -0.55 8.37 8.57 1jheA1 LEU 131 HA -0.14 0.24 0.96 -0.75 4.35 4.65 1jheA1 LEU 131 HB2 -0.09 -0.03 -0.06 -0.04 1.64 1.41 1jheA1 LEU 131 HB3 -0.14 -0.07 0.06 -0.04 1.64 1.44 1jheA1 LEU 131 HG -0.15 0.17 -0.12 -0.04 1.64 1.50 1jheA1 LEU 131 HD13 -0.07 0.00 -0.07 -0.04 0.93 0.74 1jheA1 LEU 131 HD23 -0.08 -0.02 -0.19 -0.04 0.89 0.55 1jheA1 ALA 132 H -0.27 0.60 0.15 -0.55 8.40 8.33 1jheA1 ALA 132 HA -0.44 0.18 0.58 -0.75 4.34 3.91 1jheA1 ALA 132 HB3 -0.85 -0.03 -0.12 -0.04 1.41 0.37 1jheA1 VAL 133 H -0.54 0.37 0.32 -0.55 8.24 7.84 1jheA1 VAL 133 HA -0.31 0.29 0.96 -0.75 4.13 4.31 1jheA1 VAL 133 HB -1.69 -0.04 -0.12 -0.04 2.12 0.24 1jheA1 VAL 133 HG13 -0.30 0.00 -0.42 -0.04 0.97 0.21 1jheA1 VAL 133 HG23 -0.42 0.03 -0.46 -0.04 0.95 0.06 1jheA1 HIS 134 H -0.07 0.64 0.24 -0.55 8.41 8.67 1jheA1 HIS 134 HA -0.09 0.09 0.83 -0.75 4.63 4.71 1jheA1 HIS 134 HB2 -0.06 0.26 -0.15 -0.04 3.26 3.27 1jheA1 HIS 134 HB3 -0.06 -0.04 0.09 -0.04 3.20 3.15 1jheA1 HIS 134 HD2 -0.00 -0.10 -0.22 -0.04 6.97 6.61 1jheA1 HIS 134 HE1 0.02 -0.05 -0.02 -0.04 7.75 7.65 1jheA1 LYS 135 H -0.28 0.14 0.13 -0.55 8.42 7.86 1jheA1 LYS 135 HA -0.01 0.19 0.78 -0.75 4.32 4.53 1jheA1 LYS 135 HB2 0.19 -0.03 0.05 -0.04 1.87 2.05 1jheA1 LYS 135 HB3 -0.05 -0.04 0.14 -0.04 1.79 1.81 1jheA1 LYS 135 HG2 0.02 -0.04 -0.14 -0.04 1.46 1.26 1jheA1 LYS 135 HG3 0.16 0.22 0.05 -0.04 1.46 1.85 1jheA1 LYS 135 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 1jheA1 LYS 135 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.57 1jheA1 LYS 135 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1jheA1 LYS 135 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 1jheA1 THR 136 H -0.01 0.51 0.37 -0.55 8.28 8.60 1jheA1 THR 136 HA -0.02 0.05 0.54 -0.75 4.39 4.21 1jheA1 THR 136 HB 0.05 0.12 -0.22 -0.04 4.32 4.23 1jheA1 THR 136 HG23 0.13 0.02 -0.29 -0.04 1.22 1.04 1jheA1 GLN 137 H 0.03 0.06 0.15 -0.55 8.47 8.16 1jheA1 GLN 137 HA 0.02 0.36 0.72 -0.75 4.36 4.71 1jheA1 GLN 137 HB2 0.02 0.01 0.09 -0.04 2.15 2.23 1jheA1 GLN 137 HB3 0.03 -0.04 0.11 -0.04 2.02 2.08 1jheA1 GLN 137 HG2 0.03 -0.02 -0.02 -0.04 2.40 2.36 1jheA1 GLN 137 HG3 0.02 0.03 0.12 -0.04 2.39 2.52 1jheA1 GLN 137 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1jheA1 GLN 137 HE22 0.02 0.00 0.04 -0.04 7.69 7.71 1jheA1 ASP 138 H 0.04 -0.01 0.02 -0.55 8.40 7.91 1jheA1 ASP 138 HA 0.05 0.17 0.69 -0.75 4.63 4.78 1jheA1 ASP 138 HB2 0.04 -0.01 0.18 -0.04 2.71 2.89 1jheA1 ASP 138 HB3 0.04 0.04 0.02 -0.04 2.70 2.76 1jheA1 VAL 139 H 0.06 0.35 0.16 -0.55 8.24 8.26 1jheA1 VAL 139 HA 0.04 0.14 0.76 -0.75 4.13 4.33 1jheA1 VAL 139 HB 0.06 0.01 -0.08 -0.04 2.12 2.06 1jheA1 VAL 139 HG13 0.04 0.03 -0.17 -0.04 0.97 0.82 1jheA1 VAL 139 HG23 0.05 0.01 -0.40 -0.04 0.95 0.58 1jheA1 ARG 140 H 0.03 0.15 0.10 -0.55 8.46 8.19 1jheA1 ARG 140 HA 0.03 0.23 1.07 -0.75 4.34 4.91 1jheA1 ARG 140 HB2 0.02 -0.00 0.11 -0.04 1.90 1.98 1jheA1 ARG 140 HB3 0.02 0.00 -0.03 -0.04 1.80 1.75 1jheA1 ARG 140 HG2 0.02 -0.05 0.07 -0.04 1.67 1.67 1jheA1 ARG 140 HG3 0.01 0.11 -0.08 -0.04 1.67 1.67 1jheA1 ARG 140 HD2 0.01 0.01 -0.00 -0.04 3.22 3.19 1jheA1 ARG 140 HD3 0.01 0.02 -0.00 -0.04 3.22 3.20 1jheA1 ASN 141 H 0.02 0.10 0.16 -0.55 8.53 8.26 1jheA1 ASN 141 HA 0.02 0.01 0.28 -0.75 4.76 4.32 1jheA1 ASN 141 HB2 0.01 -0.02 0.16 -0.04 2.88 2.99 1jheA1 ASN 141 HB3 0.01 0.08 0.02 -0.04 2.79 2.85 1jheA1 ASN 141 HD21 -0.01 0.09 -0.05 -0.04 7.03 7.02 1jheA1 ASN 141 HD22 0.00 0.06 0.03 -0.04 7.74 7.79 1jheA1 GLY 142 H 0.01 0.82 0.37 -0.55 8.43 9.08 1jheA1 GLY 142 HA2 0.01 -0.02 0.43 -0.51 4.01 3.92 1jheA1 GLY 142 HA3 0.01 0.12 0.76 -0.51 4.01 4.40 1jheA1 GLN 143 H 0.02 0.46 -0.16 -0.55 8.47 8.24 1jheA1 GLN 143 HA 0.01 0.14 0.72 -0.75 4.36 4.47 1jheA1 GLN 143 HB2 0.02 0.04 0.04 -0.04 2.15 2.21 1jheA1 GLN 143 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1jheA1 GLN 143 HG2 0.01 0.02 0.00 -0.04 2.40 2.39 1jheA1 GLN 143 HG3 0.01 0.10 -0.05 -0.04 2.39 2.41 1jheA1 GLN 143 HE21 0.00 -0.00 0.04 -0.04 6.97 6.97 1jheA1 GLN 143 HE22 0.00 0.05 0.04 -0.04 7.69 7.74 1jheA1 VAL 144 H 0.00 0.20 0.21 -0.55 8.24 8.10 1jheA1 VAL 144 HA 0.01 0.17 0.77 -0.75 4.13 4.33 1jheA1 VAL 144 HB -0.01 0.03 0.20 -0.04 2.12 2.30 1jheA1 VAL 144 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 1jheA1 VAL 144 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.86 1jheA1 VAL 145 H 0.02 0.63 0.37 -0.55 8.24 8.71 1jheA1 VAL 145 HA 0.01 0.22 1.21 -0.75 4.13 4.81 1jheA1 VAL 145 HB 0.04 0.05 0.07 -0.04 2.12 2.23 1jheA1 VAL 145 HG13 0.05 0.01 -0.27 -0.04 0.97 0.71 1jheA1 VAL 145 HG23 0.07 -0.01 -0.22 -0.04 0.95 0.76 1jheA1 VAL 146 H 0.03 0.57 0.30 -0.55 8.24 8.59 1jheA1 VAL 146 HA 0.05 0.28 0.94 -0.75 4.13 4.64 1jheA1 VAL 146 HB 0.10 -0.12 0.13 -0.04 2.12 2.19 1jheA1 VAL 146 HG13 0.30 -0.00 -0.14 -0.04 0.97 1.08 1jheA1 VAL 146 HG23 -0.00 0.00 -0.24 -0.04 0.95 0.66 1jheA1 ALA 147 H 0.01 0.58 0.28 -0.55 8.40 8.73 1jheA1 ALA 147 HA -0.16 0.15 1.15 -0.75 4.34 4.72 1jheA1 ALA 147 HB3 -0.16 -0.01 -0.06 -0.04 1.41 1.14 1jheA1 ARG 148 H -0.32 0.71 0.38 -0.55 8.46 8.67 1jheA1 ARG 148 HA -0.13 0.44 0.97 -0.75 4.34 4.87 1jheA1 ARG 148 HB2 -0.23 -0.02 -0.16 -0.04 1.90 1.45 1jheA1 ARG 148 HB3 -0.20 -0.12 -0.04 -0.04 1.80 1.40 1jheA1 ARG 148 HG2 -0.18 -0.11 -0.38 -0.04 1.67 0.97 1jheA1 ARG 148 HG3 -0.29 0.07 -0.44 -0.04 1.67 0.97 1jheA1 ARG 148 HD2 -0.21 -0.08 -0.14 -0.04 3.22 2.75 1jheA1 ARG 148 HD3 -0.25 -0.00 -0.14 -0.04 3.22 2.78 1jheA1 ILE 149 H -0.07 0.82 0.23 -0.55 8.25 8.68 1jheA1 ILE 149 HA -0.01 0.18 0.74 -0.75 4.18 4.34 1jheA1 ILE 149 HB 0.02 0.02 -0.08 -0.04 1.89 1.82 1jheA1 ILE 149 HG12 0.08 0.08 -0.50 -0.04 1.49 1.11 1jheA1 ILE 149 HG13 0.00 0.05 -0.32 -0.04 1.21 0.90 1jheA1 ILE 149 HG23 0.11 0.01 0.03 -0.04 0.93 1.03 1jheA1 ILE 149 HD13 0.10 0.00 -0.17 -0.04 0.88 0.77 1jheA1 ASP 150 H -0.01 0.21 0.14 -0.55 8.40 8.19 1jheA1 ASP 150 HA -0.02 0.02 0.34 -0.75 4.63 4.22 1jheA1 ASP 150 HB2 -0.02 0.03 0.23 -0.04 2.71 2.91 1jheA1 ASP 150 HB3 -0.00 0.00 0.09 -0.04 2.70 2.75 1jheA1 ASP 151 H -0.07 0.03 -0.33 -0.55 8.40 7.47 1jheA1 ASP 151 HA -0.13 -0.02 0.17 -0.75 4.63 3.89 1jheA1 ASP 151 HB2 -0.06 0.22 -0.02 -0.04 2.71 2.81 1jheA1 ASP 151 HB3 -0.10 -0.03 0.13 -0.04 2.70 2.66 1jheA1 ALA 152 H -0.07 0.68 -0.56 -0.55 8.40 7.91 1jheA1 ALA 152 HA -0.10 0.15 0.83 -0.75 4.34 4.47 1jheA1 ALA 152 HB3 -0.03 -0.00 -0.38 -0.04 1.41 0.95 1jheA1 VAL 153 H -0.06 0.56 0.27 -0.55 8.24 8.46 1jheA1 VAL 153 HA -0.06 0.36 1.26 -0.75 4.13 4.94 1jheA1 VAL 153 HB 0.14 -0.03 0.05 -0.04 2.12 2.24 1jheA1 VAL 153 HG13 -0.36 0.00 -0.15 -0.04 0.97 0.42 1jheA1 VAL 153 HG23 0.11 -0.00 0.09 -0.04 0.95 1.10 1jheA1 THR 154 H 0.02 0.60 0.43 -0.55 8.28 8.79 1jheA1 THR 154 HA 0.03 0.12 0.82 -0.75 4.39 4.60 1jheA1 THR 154 HB 0.02 -0.02 -0.13 -0.04 4.32 4.15 1jheA1 THR 154 HG23 0.02 -0.00 -0.16 -0.04 1.22 1.04 1jheA1 VAL 155 H -0.01 0.52 0.30 -0.55 8.24 8.51 1jheA1 VAL 155 HA 0.01 0.35 1.05 -0.75 4.13 4.79 1jheA1 VAL 155 HB 0.01 -0.02 -0.11 -0.04 2.12 1.95 1jheA1 VAL 155 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.72 1jheA1 VAL 155 HG23 -0.02 0.02 -0.16 -0.04 0.95 0.75 1jheA1 ALA 156 H 0.01 0.57 0.30 -0.55 8.40 8.73 1jheA1 ALA 156 HA -0.03 0.03 0.41 -0.75 4.34 4.00 1jheA1 ALA 156 HB3 0.00 0.11 -0.14 -0.04 1.41 1.34 1jheA1 ARG 157 H 0.00 0.75 0.29 -0.55 8.46 8.94 1jheA1 ARG 157 HA 0.01 0.19 0.69 -0.75 4.34 4.48 1jheA1 ARG 157 HB2 0.00 -0.00 -0.02 -0.04 1.90 1.84 1jheA1 ARG 157 HB3 0.01 -0.04 0.08 -0.04 1.80 1.80 1jheA1 ARG 157 HG2 0.01 -0.07 -0.18 -0.04 1.67 1.39 1jheA1 ARG 157 HG3 0.01 0.03 -0.11 -0.04 1.67 1.56 1jheA1 ARG 157 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 1jheA1 ARG 157 HD3 0.01 -0.05 -0.00 -0.04 3.22 3.13 1jheA1 LEU 158 H 0.03 0.66 0.26 -0.55 8.37 8.77 1jheA1 LEU 158 HA 0.05 0.23 0.80 -0.75 4.35 4.67 1jheA1 LEU 158 HB2 0.07 0.03 -0.02 -0.04 1.64 1.68 1jheA1 LEU 158 HB3 0.04 0.04 0.06 -0.04 1.64 1.74 1jheA1 LEU 158 HG 0.04 -0.16 -0.28 -0.04 1.64 1.20 1jheA1 LEU 158 HD13 0.11 -0.00 -0.07 -0.04 0.93 0.93 1jheA1 LEU 158 HD23 0.08 0.02 -0.28 -0.04 0.89 0.67 1jheA1 LYS 159 H 0.01 0.38 0.14 -0.55 8.42 8.40 1jheA1 LYS 159 HA 0.00 0.01 0.64 -0.75 4.32 4.22 1jheA1 LYS 159 HB2 0.00 0.08 -0.19 -0.04 1.87 1.72 1jheA1 LYS 159 HB3 -0.00 -0.02 0.15 -0.04 1.79 1.87 1jheA1 LYS 159 HG2 -0.01 -0.02 -0.14 -0.04 1.46 1.25 1jheA1 LYS 159 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 1jheA1 LYS 159 HD2 0.00 0.03 -0.04 -0.04 1.69 1.63 1jheA1 LYS 159 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.58 1jheA1 LYS 159 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.92 1jheA1 LYS 159 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1jheA1 LYS 160 H -0.01 0.14 0.12 -0.55 8.42 8.11 1jheA1 LYS 160 HA -0.07 0.25 1.17 -0.75 4.32 4.92 1jheA1 LYS 160 HB2 -0.08 -0.01 0.00 -0.04 1.87 1.73 1jheA1 LYS 160 HB3 -0.02 -0.04 0.16 -0.04 1.79 1.85 1jheA1 LYS 160 HG2 -0.04 -0.08 -0.26 -0.04 1.46 1.05 1jheA1 LYS 160 HG3 -0.09 0.10 -0.25 -0.04 1.46 1.18 1jheA1 LYS 160 HD2 -0.10 -0.02 -0.07 -0.04 1.69 1.46 1jheA1 LYS 160 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1jheA1 LYS 160 HE2 -0.05 0.22 -0.03 -0.04 2.99 3.09 1jheA1 LYS 160 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1jheA1 GLN 161 H -0.05 0.70 0.27 -0.55 8.47 8.85 1jheA1 GLN 161 HA -0.02 0.14 0.97 -0.75 4.36 4.69 1jheA1 GLN 161 HB2 -0.03 0.02 0.19 -0.04 2.15 2.30 1jheA1 GLN 161 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.97 1jheA1 GLN 161 HG2 -0.01 0.03 -0.06 -0.04 2.40 2.33 1jheA1 GLN 161 HG3 -0.02 -0.01 -0.22 -0.04 2.39 2.09 1jheA1 GLN 161 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 1jheA1 GLN 161 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1jheA1 GLY 162 H -0.02 0.18 0.09 -0.55 8.43 8.13 1jheA1 GLY 162 HA2 -0.02 0.06 0.34 -0.51 4.01 3.88 1jheA1 GLY 162 HA3 -0.02 0.02 0.47 -0.51 4.01 3.96 1jheA1 ASN 163 H -0.03 0.14 0.19 -0.55 8.53 8.29 1jheA1 ASN 163 HA -0.05 0.26 0.84 -0.75 4.76 5.05 1jheA1 ASN 163 HB2 -0.03 -0.18 0.25 -0.04 2.88 2.88 1jheA1 ASN 163 HB3 -0.02 0.07 0.05 -0.04 2.79 2.84 1jheA1 ASN 163 HD21 -0.02 0.04 0.05 -0.04 7.03 7.06 1jheA1 ASN 163 HD22 -0.02 -0.04 0.07 -0.04 7.74 7.71 1jheA1 LYS 164 H -0.06 0.49 -0.46 -0.55 8.42 7.84 1jheA1 LYS 164 HA -0.08 0.24 1.07 -0.75 4.32 4.79 1jheA1 LYS 164 HB2 -0.04 -0.06 -0.02 -0.04 1.87 1.71 1jheA1 LYS 164 HB3 -0.04 0.10 0.18 -0.04 1.79 1.99 1jheA1 LYS 164 HG2 -0.05 0.02 -0.31 -0.04 1.46 1.08 1jheA1 LYS 164 HG3 -0.04 -0.02 -0.07 -0.04 1.46 1.29 1jheA1 LYS 164 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 1jheA1 LYS 164 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 1jheA1 LYS 164 HE2 -0.02 0.01 -0.12 -0.04 2.99 2.82 1jheA1 LYS 164 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.83 1jheA1 VAL 165 H -0.16 0.76 0.31 -0.55 8.24 8.61 1jheA1 VAL 165 HA -0.14 0.16 1.10 -0.75 4.13 4.49 1jheA1 VAL 165 HB -0.55 -0.00 0.06 -0.04 2.12 1.59 1jheA1 VAL 165 HG13 -0.37 -0.01 -0.31 -0.04 0.97 0.23 1jheA1 VAL 165 HG23 -0.48 -0.02 -0.18 -0.04 0.95 0.23 1jheA1 GLU 166 H -0.06 0.60 0.27 -0.55 8.60 8.87 1jheA1 GLU 166 HA -0.02 0.27 1.05 -0.75 4.29 4.84 1jheA1 GLU 166 HB2 -0.01 0.02 0.14 -0.04 2.09 2.19 1jheA1 GLU 166 HB3 -0.00 0.00 -0.08 -0.04 1.99 1.87 1jheA1 GLU 166 HG2 -0.02 -0.01 -0.11 -0.04 2.34 2.17 1jheA1 GLU 166 HG3 -0.03 -0.00 -0.09 -0.04 2.34 2.18 1jheA1 LEU 167 H 0.02 0.68 0.26 -0.55 8.37 8.79 1jheA1 LEU 167 HA 0.04 0.25 0.83 -0.75 4.35 4.72 1jheA1 LEU 167 HB2 0.05 -0.05 0.14 -0.04 1.64 1.74 1jheA1 LEU 167 HB3 0.05 0.02 -0.09 -0.04 1.64 1.57 1jheA1 LEU 167 HG 0.11 -0.03 -0.42 -0.04 1.64 1.27 1jheA1 LEU 167 HD13 0.16 -0.01 -0.20 -0.04 0.93 0.84 1jheA1 LEU 167 HD23 0.16 0.02 -0.21 -0.04 0.89 0.83 1jheA1 LEU 168 H 0.02 0.75 0.21 -0.55 8.37 8.80 1jheA1 LEU 168 HA 0.02 0.13 0.81 -0.75 4.35 4.55 1jheA1 LEU 168 HB2 0.01 -0.05 0.06 -0.04 1.64 1.61 1jheA1 LEU 168 HB3 0.01 0.09 0.05 -0.04 1.64 1.75 1jheA1 LEU 168 HG 0.01 -0.00 -0.24 -0.04 1.64 1.37 1jheA1 LEU 168 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 1jheA1 LEU 168 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 1jheA1 PRO 169 HA -0.06 0.14 0.70 -0.51 4.44 4.71 1jheA1 PRO 169 HB2 -0.08 0.03 0.15 -0.04 2.28 2.34 1jheA1 PRO 169 HB3 -0.08 0.04 -0.03 -0.04 2.02 1.91 1jheA1 PRO 169 HG2 0.06 -0.04 -0.17 -0.04 2.03 1.83 1jheA1 PRO 169 HG3 0.11 0.10 -0.34 -0.04 2.03 1.85 1jheA1 PRO 169 HD2 0.03 0.07 0.09 -0.04 3.68 3.83 1jheA1 PRO 169 HD3 0.03 0.21 -0.02 -0.04 3.65 3.83 1jheA1 GLU 170 H -0.07 0.78 0.20 -0.55 8.60 8.97 1jheA1 GLU 170 HA 0.01 0.18 0.70 -0.75 4.29 4.41 1jheA1 GLU 170 HB2 -0.03 -0.08 0.15 -0.04 2.09 2.09 1jheA1 GLU 170 HB3 -0.01 -0.13 0.09 -0.04 1.99 1.90 1jheA1 GLU 170 HG2 -0.01 0.03 -0.37 -0.04 2.34 1.95 1jheA1 GLU 170 HG3 -0.01 0.00 -0.11 -0.04 2.34 2.18 1jheA1 ASN 171 H 0.05 0.26 -0.19 -0.55 8.53 8.11 1jheA1 ASN 171 HA 0.08 0.03 0.59 -0.75 4.76 4.71 1jheA1 ASN 171 HB2 0.08 0.12 -0.10 -0.04 2.88 2.93 1jheA1 ASN 171 HB3 0.25 -0.03 0.16 -0.04 2.79 3.14 1jheA1 ASN 171 HD21 0.25 -0.03 0.00 -0.04 7.03 7.21 1jheA1 ASN 171 HD22 0.28 0.46 0.03 -0.04 7.74 8.47 1jheA1 SER 172 H 0.06 0.17 0.12 -0.55 8.46 8.26 1jheA1 SER 172 HA 0.06 0.13 0.32 -0.75 4.49 4.24 1jheA1 SER 172 HB2 0.03 -0.02 0.04 -0.04 3.95 3.96 1jheA1 SER 172 HB3 0.03 0.06 0.09 -0.04 3.93 4.06 1jheA1 GLU 173 H 0.09 -0.07 -0.54 -0.55 8.60 7.55 1jheA1 GLU 173 HA -0.04 0.09 0.45 -0.75 4.29 4.04 1jheA1 GLU 173 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.04 1jheA1 GLU 173 HB3 -0.03 -0.03 -0.00 -0.04 1.99 1.89 1jheA1 GLU 173 HG2 -0.18 -0.04 -0.01 -0.04 2.34 2.07 1jheA1 GLU 173 HG3 -0.38 0.02 -0.09 -0.04 2.34 1.85 1jheA1 PHE 174 H 0.28 0.47 -0.06 -0.55 8.34 8.48 1jheA1 PHE 174 HA 0.01 0.09 0.75 -0.75 4.62 4.72 1jheA1 PHE 174 HB2 0.01 0.05 0.10 -0.04 3.15 3.27 1jheA1 PHE 174 HB3 0.01 0.10 0.05 -0.04 3.06 3.18 1jheA1 PHE 174 HD2 0.01 0.03 0.02 -0.04 7.28 7.30 1jheA1 PHE 174 HE2 0.01 -0.01 -0.09 -0.04 7.38 7.25 1jheA1 PHE 174 HZ 0.01 -0.12 0.05 -0.04 7.32 7.21 1jheA1 LYS 175 H 0.16 0.09 0.17 -0.55 8.42 8.29 1jheA1 LYS 175 HA 0.07 0.20 0.83 -0.75 4.32 4.67 1jheA1 LYS 175 HB2 0.06 -0.01 0.01 -0.04 1.87 1.88 1jheA1 LYS 175 HB3 0.04 0.04 0.11 -0.04 1.79 1.94 1jheA1 LYS 175 HG2 0.02 0.06 -0.10 -0.04 1.46 1.41 1jheA1 LYS 175 HG3 0.02 -0.06 -0.01 -0.04 1.46 1.37 1jheA1 LYS 175 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1jheA1 LYS 175 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1jheA1 LYS 175 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1jheA1 LYS 175 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1jheA1 PRO 176 HA 0.04 0.22 0.68 -0.51 4.44 4.87 1jheA1 PRO 176 HB2 0.02 0.01 -0.07 -0.04 2.28 2.20 1jheA1 PRO 176 HB3 0.03 -0.01 0.07 -0.04 2.02 2.06 1jheA1 PRO 176 HG2 0.02 -0.00 0.02 -0.04 2.03 2.03 1jheA1 PRO 176 HG3 0.02 0.02 0.03 -0.04 2.03 2.06 1jheA1 PRO 176 HD2 0.03 0.06 0.23 -0.04 3.68 3.96 1jheA1 PRO 176 HD3 0.04 0.16 0.17 -0.04 3.65 3.98 1jheA1 ILE 177 H 0.03 0.60 0.33 -0.55 8.25 8.66 1jheA1 ILE 177 HA 0.03 0.15 0.89 -0.75 4.18 4.49 1jheA1 ILE 177 HB 0.04 -0.04 0.12 -0.04 1.89 1.97 1jheA1 ILE 177 HG12 0.05 0.01 -0.07 -0.04 1.49 1.44 1jheA1 ILE 177 HG13 0.05 0.05 -0.10 -0.04 1.21 1.17 1jheA1 ILE 177 HG23 0.04 -0.00 -0.15 -0.04 0.93 0.78 1jheA1 ILE 177 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 1jheA1 VAL 178 H 0.01 0.19 0.16 -0.55 8.24 8.05 1jheA1 VAL 178 HA -0.01 0.28 1.06 -0.75 4.13 4.71 1jheA1 VAL 178 HB -0.00 -0.01 0.08 -0.04 2.12 2.14 1jheA1 VAL 178 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.69 1jheA1 VAL 178 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.74 1jheA1 VAL 179 H -0.06 0.61 0.28 -0.55 8.24 8.51 1jheA1 VAL 179 HA -0.01 0.15 0.94 -0.75 4.13 4.45 1jheA1 VAL 179 HB -0.17 0.00 0.04 -0.04 2.12 1.95 1jheA1 VAL 179 HG13 0.01 -0.01 -0.31 -0.04 0.97 0.62 1jheA1 VAL 179 HG23 0.08 0.01 -0.31 -0.04 0.95 0.69 1jheA1 ASP 180 H -0.02 0.21 0.13 -0.55 8.40 8.17 1jheA1 ASP 180 HA -0.05 0.32 0.95 -0.75 4.63 5.09 1jheA1 ASP 180 HB2 -0.02 0.05 0.11 -0.04 2.71 2.81 1jheA1 ASP 180 HB3 -0.01 -0.04 0.27 -0.04 2.70 2.87 1jheA1 LEU 181 H -0.07 0.69 0.26 -0.55 8.37 8.71 1jheA1 LEU 181 HA -0.02 0.14 0.32 -0.75 4.35 4.04 1jheA1 LEU 181 HB2 -0.04 -0.05 0.10 -0.04 1.64 1.61 1jheA1 LEU 181 HB3 -0.02 0.03 0.11 -0.04 1.64 1.73 1jheA1 LEU 181 HG -0.14 0.04 -0.19 -0.04 1.64 1.32 1jheA1 LEU 181 HD13 -0.09 0.01 -0.02 -0.04 0.93 0.79 1jheA1 LEU 181 HD23 -0.26 -0.01 -0.14 -0.04 0.89 0.44 1jheA1 ARG 182 H -0.02 0.02 -0.40 -0.55 8.46 7.51 1jheA1 ARG 182 HA -0.00 0.16 0.65 -0.75 4.34 4.39 1jheA1 ARG 182 HB2 -0.01 -0.05 0.04 -0.04 1.90 1.84 1jheA1 ARG 182 HB3 -0.00 0.03 0.02 -0.04 1.80 1.81 1jheA1 ARG 182 HG2 -0.00 0.04 0.02 -0.04 1.67 1.69 1jheA1 ARG 182 HG3 -0.01 -0.06 -0.03 -0.04 1.67 1.53 1jheA1 ARG 182 HD2 -0.01 0.02 0.00 -0.04 3.22 3.20 1jheA1 ARG 182 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1jheA1 GLN 183 H -0.01 0.24 -0.10 -0.55 8.47 8.06 1jheA1 GLN 183 HA 0.00 0.09 0.60 -0.75 4.36 4.30 1jheA1 GLN 183 HB2 -0.00 0.14 0.23 -0.04 2.15 2.48 1jheA1 GLN 183 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 1jheA1 GLN 183 HG2 -0.01 -0.11 0.07 -0.04 2.40 2.31 1jheA1 GLN 183 HG3 -0.00 -0.02 0.08 -0.04 2.39 2.40 1jheA1 GLN 183 HE21 -0.00 0.00 0.01 -0.04 6.97 6.95 1jheA1 GLN 183 HE22 -0.00 -0.00 0.03 -0.04 7.69 7.67 1jheA1 GLN 184 H 0.01 0.30 -0.05 -0.55 8.47 8.19 1jheA1 GLN 184 HA 0.02 0.13 0.55 -0.75 4.36 4.31 1jheA1 GLN 184 HB2 0.03 -0.10 0.15 -0.04 2.15 2.19 1jheA1 GLN 184 HB3 0.02 0.11 -0.11 -0.04 2.02 1.99 1jheA1 GLN 184 HG2 0.02 -0.07 -0.14 -0.04 2.40 2.18 1jheA1 GLN 184 HG3 0.06 0.06 -0.24 -0.04 2.39 2.23 1jheA1 GLN 184 HE21 0.03 0.04 -0.01 -0.04 6.97 6.99 1jheA1 GLN 184 HE22 0.02 -0.13 0.01 -0.04 7.69 7.56 1jheA1 SER 185 H 0.03 0.07 0.15 -0.55 8.46 8.17 1jheA1 SER 185 HA 0.05 0.14 0.59 -0.75 4.49 4.52 1jheA1 SER 185 HB2 0.00 -0.09 0.11 -0.04 3.95 3.92 1jheA1 SER 185 HB3 0.01 0.03 -0.00 -0.04 3.93 3.92 1jheA1 PHE 186 H 0.14 0.23 0.13 -0.55 8.34 8.29 1jheA1 PHE 186 HA -0.01 0.24 0.91 -0.75 4.62 5.01 1jheA1 PHE 186 HB2 -0.01 0.02 -0.21 -0.04 3.15 2.91 1jheA1 PHE 186 HB3 -0.00 -0.01 0.07 -0.04 3.06 3.07 1jheA1 PHE 186 HD2 -0.00 -0.00 -0.11 -0.04 7.28 7.12 1jheA1 PHE 186 HE2 0.00 -0.00 -0.18 -0.04 7.38 7.17 1jheA1 PHE 186 HZ 0.01 -0.02 -0.18 -0.04 7.32 7.09 1jheA1 THR 187 H -0.38 0.60 0.24 -0.55 8.28 8.20 1jheA1 THR 187 HA -0.20 0.21 1.02 -0.75 4.39 4.67 1jheA1 THR 187 HB -0.21 -0.06 0.07 -0.04 4.32 4.08 1jheA1 THR 187 HG23 -0.10 0.01 -0.26 -0.04 1.22 0.82 1jheA1 ILE 188 H -0.15 0.24 0.15 -0.55 8.25 7.94 1jheA1 ILE 188 HA -0.19 0.13 0.93 -0.75 4.18 4.30 1jheA1 ILE 188 HB -0.01 0.02 0.29 -0.04 1.89 2.15 1jheA1 ILE 188 HG12 0.03 -0.01 -0.05 -0.04 1.49 1.42 1jheA1 ILE 188 HG13 -0.06 -0.07 -0.17 -0.04 1.21 0.87 1jheA1 ILE 188 HG23 0.03 0.03 -0.11 -0.04 0.93 0.84 1jheA1 ILE 188 HD13 0.20 -0.01 0.02 -0.04 0.88 1.04 1jheA1 GLU 189 H -0.02 0.43 0.21 -0.55 8.60 8.67 1jheA1 GLU 189 HA 0.09 0.01 0.45 -0.75 4.29 4.09 1jheA1 GLU 189 HB2 0.25 0.03 0.02 -0.04 2.09 2.35 1jheA1 GLU 189 HB3 0.47 -0.02 -0.09 -0.04 1.99 2.31 1jheA1 GLU 189 HG2 -0.02 -0.03 -0.22 -0.04 2.34 2.02 1jheA1 GLU 189 HG3 0.14 0.02 -0.20 -0.04 2.34 2.26 1jheA1 GLY 190 H 0.07 0.27 0.20 -0.55 8.43 8.43 1jheA1 GLY 190 HA2 0.04 0.19 0.51 -0.51 4.01 4.24 1jheA1 GLY 190 HA3 0.03 0.09 0.36 -0.51 4.01 3.98 1jheA1 LEU 191 H 0.03 0.48 0.26 -0.55 8.37 8.59 1jheA1 LEU 191 HA 0.01 0.15 0.85 -0.75 4.35 4.61 1jheA1 LEU 191 HB2 0.06 -0.05 0.02 -0.04 1.64 1.63 1jheA1 LEU 191 HB3 0.09 -0.03 0.12 -0.04 1.64 1.78 1jheA1 LEU 191 HG -0.00 0.18 -0.30 -0.04 1.64 1.48 1jheA1 LEU 191 HD13 0.01 0.03 0.09 -0.04 0.93 1.02 1jheA1 LEU 191 HD23 0.00 -0.01 0.01 -0.04 0.89 0.84 1jheA1 ALA 192 H -0.03 0.63 0.29 -0.55 8.40 8.75 1jheA1 ALA 192 HA -0.13 0.20 0.63 -0.75 4.34 4.29 1jheA1 ALA 192 HB3 -0.05 -0.02 0.00 -0.04 1.41 1.30 1jheA1 VAL 193 H -0.16 0.42 0.15 -0.55 8.24 8.10 1jheA1 VAL 193 HA -0.01 0.23 0.91 -0.75 4.13 4.50 1jheA1 VAL 193 HB 0.04 -0.02 -0.02 -0.04 2.12 2.08 1jheA1 VAL 193 HG13 -0.02 0.03 -0.37 -0.04 0.97 0.57 1jheA1 VAL 193 HG23 -0.18 0.04 -0.37 -0.04 0.95 0.40 1jheA1 GLY 194 H -0.11 0.20 0.13 -0.55 8.43 8.11 1jheA1 GLY 194 HA2 0.10 0.09 0.36 -0.51 4.01 4.05 1jheA1 GLY 194 HA3 0.10 0.12 0.43 -0.51 4.01 4.15 1jheA1 VAL 195 H 0.13 0.28 0.19 -0.55 8.24 8.29 1jheA1 VAL 195 HA -0.06 0.35 1.05 -0.75 4.13 4.71 1jheA1 VAL 195 HB 0.01 -0.01 0.02 -0.04 2.12 2.10 1jheA1 VAL 195 HG13 -0.02 0.00 -0.17 -0.04 0.97 0.74 1jheA1 VAL 195 HG23 -0.03 -0.01 -0.26 -0.04 0.95 0.60 1jheA1 ILE 196 H -0.05 0.72 0.34 -0.55 8.25 8.71 1jheA1 ILE 196 HA 0.02 0.16 0.85 -0.75 4.18 4.46 1jheA1 ILE 196 HB -0.10 -0.03 0.08 -0.04 1.89 1.80 1jheA1 ILE 196 HG12 0.10 0.07 -0.07 -0.04 1.49 1.56 1jheA1 ILE 196 HG13 0.09 -0.06 -0.46 -0.04 1.21 0.74 1jheA1 ILE 196 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 1jheA1 ILE 196 HD13 0.06 -0.00 -0.15 -0.04 0.88 0.74 1jheA1 ARG 197 H 0.00 0.28 0.10 -0.55 8.46 8.29 1jheA1 ARG 197 HA -0.02 0.10 0.92 -0.75 4.34 4.59 1jheA1 ARG 197 HB2 -0.01 0.03 -0.05 -0.04 1.90 1.82 1jheA1 ARG 197 HB3 0.00 0.02 0.13 -0.04 1.80 1.92 1jheA1 ARG 197 HG2 0.00 -0.03 -0.19 -0.04 1.67 1.41 1jheA1 ARG 197 HG3 -0.00 0.02 -0.02 -0.04 1.67 1.62 1jheA1 ARG 197 HD2 0.00 0.00 -0.02 -0.04 3.22 3.17 1jheA1 ARG 197 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14 1jheA1 ASN 198 H -0.00 0.20 0.01 -0.55 8.53 8.19 1jheA1 ASN 198 HA 0.02 0.24 0.67 -0.75 4.76 4.94 1jheA1 ASN 198 HB2 0.05 0.03 0.02 -0.04 2.88 2.94 1jheA1 ASN 198 HB3 0.04 0.03 -0.28 -0.04 2.79 2.53 1jheA1 ASN 198 HD21 0.23 0.01 -0.05 -0.04 7.03 7.18 1jheA1 ASN 198 HD22 0.13 0.01 -0.03 -0.04 7.74 7.80