============================================================================= 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 11 1.000 -18.905 76.441 10.080 -99.200 -91.000 PHE 24 1.000 -11.112 79.016 19.986 -99.200 -91.000 TYR 25 0.840 -18.847 75.711 24.973 -99.200 -91.000 TRP 27 1.040 -8.225 76.938 24.044 -99.200 -91.000 TRP6 27 1.020 -7.883 75.596 22.121 -99.200 -91.000 PHE 43 1.000 -5.850 78.668 13.033 -99.200 -91.000 PHE 44 1.000 -14.344 76.298 12.997 -99.200 -91.000 HIS 45 0.900 -12.615 73.687 21.260 -99.200 -91.000 HIS 48 0.900 -16.842 68.342 23.491 -99.200 -91.000 PHE 55 1.000 -13.115 82.746 8.107 -99.200 -91.000 PHE 56 1.000 -11.181 81.919 2.400 -99.200 -91.000 TYR 58 0.840 -12.851 72.156 7.963 -99.200 -91.000 TRP 64 1.040 -3.420 74.998 18.817 -99.200 -91.000 TRP6 64 1.020 -2.458 76.747 17.536 -99.200 -91.000 TRP 71 1.040 -2.715 86.551 12.812 -99.200 -91.000 TRP6 71 1.020 -4.128 85.965 10.999 -99.200 -91.000 HIS 74 0.900 -4.534 80.705 9.223 -99.200 -91.000 TRP 77 1.040 1.488 73.641 10.476 -99.200 -91.000 TRP6 77 1.020 2.605 71.633 9.873 -99.200 -91.000 PHE 78 1.000 -3.400 74.690 7.845 -99.200 -91.000 PHE 83 1.000 -9.052 85.506 8.408 -99.200 -91.000 PHE 92 1.000 2.938 86.470 9.432 -99.200 -91.000 HIS 94 0.900 8.779 84.614 0.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oxqA1 ALA 71 HA 0.01 -0.14 0.20 -0.75 4.34 3.66 1oxqA1 ALA 71 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 1oxqA1 GLY 72 H 0.01 -0.02 0.03 -0.55 8.43 7.90 1oxqA1 GLY 72 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 1oxqA1 GLY 72 HA3 0.02 0.24 0.91 -0.51 4.01 4.66 1oxqA1 ALA 73 H 0.02 0.02 0.14 -0.55 8.40 8.03 1oxqA1 ALA 73 HA 0.02 0.09 0.67 -0.75 4.34 4.37 1oxqA1 ALA 73 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1oxqA1 THR 74 H 0.03 0.16 0.13 -0.55 8.28 8.04 1oxqA1 THR 74 HA 0.03 0.13 0.80 -0.75 4.39 4.60 1oxqA1 THR 74 HB 0.03 -0.06 0.06 -0.04 4.32 4.31 1oxqA1 THR 74 HG23 0.04 0.07 -0.06 -0.04 1.22 1.23 1oxqA1 LEU 75 H 0.05 0.14 0.11 -0.55 8.37 8.12 1oxqA1 LEU 75 HA 0.06 0.00 0.53 -0.75 4.35 4.19 1oxqA1 LEU 75 HB2 0.07 -0.02 0.16 -0.04 1.64 1.81 1oxqA1 LEU 75 HB3 0.09 0.03 -0.01 -0.04 1.64 1.72 1oxqA1 LEU 75 HG 0.14 0.05 0.02 -0.04 1.64 1.81 1oxqA1 LEU 75 HD13 0.09 -0.02 0.01 -0.04 0.93 0.97 1oxqA1 LEU 75 HD23 0.10 0.01 0.03 -0.04 0.89 0.99 1oxqA1 SER 76 H 0.05 0.08 0.19 -0.55 8.46 8.24 1oxqA1 SER 76 HA 0.04 0.08 0.55 -0.75 4.49 4.41 1oxqA1 SER 76 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 1oxqA1 SER 76 HB3 -0.00 -0.10 0.09 -0.04 3.93 3.88 1oxqA1 ARG 77 H 0.05 0.11 0.16 -0.55 8.46 8.23 1oxqA1 ARG 77 HA 0.24 0.17 0.56 -0.75 4.34 4.56 1oxqA1 ARG 77 HB2 0.08 -0.03 0.10 -0.04 1.90 2.01 1oxqA1 ARG 77 HB3 0.13 -0.00 0.09 -0.04 1.80 1.97 1oxqA1 ARG 77 HG2 0.12 0.03 -0.05 -0.04 1.67 1.73 1oxqA1 ARG 77 HG3 0.08 0.04 -0.02 -0.04 1.67 1.73 1oxqA1 ARG 77 HD2 0.06 0.01 -0.00 -0.04 3.22 3.25 1oxqA1 ARG 77 HD3 0.07 -0.02 0.01 -0.04 3.22 3.24 1oxqA1 GLY 78 H -0.02 -0.01 -0.19 -0.55 8.43 7.66 1oxqA1 GLY 78 HA2 -0.04 0.11 0.43 -0.51 4.01 4.00 1oxqA1 GLY 78 HA3 -0.07 0.00 0.25 -0.51 4.01 3.68 1oxqA1 PRO 79 HA -1.22 0.06 0.56 -0.51 4.44 3.33 1oxqA1 PRO 79 HB2 0.06 -0.07 -0.17 -0.04 2.28 2.06 1oxqA1 PRO 79 HB3 -0.02 -0.01 -0.06 -0.04 2.02 1.88 1oxqA1 PRO 79 HG2 0.19 0.01 0.07 -0.04 2.03 2.26 1oxqA1 PRO 79 HG3 0.28 0.05 0.07 -0.04 2.03 2.39 1oxqA1 PRO 79 HD2 -0.01 0.04 0.20 -0.04 3.68 3.88 1oxqA1 PRO 79 HD3 0.04 0.26 0.31 -0.04 3.65 4.21 1oxqA1 ALA 80 H -0.30 0.44 0.35 -0.55 8.40 8.34 1oxqA1 ALA 80 HA -0.14 0.03 0.44 -0.75 4.34 3.92 1oxqA1 ALA 80 HB3 -0.04 0.00 -0.08 -0.04 1.41 1.25 1oxqA1 PHE 81 H 0.17 0.48 -0.19 -0.55 8.34 8.24 1oxqA1 PHE 81 HA -0.04 0.16 0.73 -0.75 4.62 4.72 1oxqA1 PHE 81 HB2 0.11 0.07 -0.24 -0.04 3.15 3.05 1oxqA1 PHE 81 HB3 0.10 -0.03 0.13 -0.04 3.06 3.23 1oxqA1 PHE 81 HD2 -0.09 0.01 -0.10 -0.04 7.28 7.05 1oxqA1 PHE 81 HE2 -0.17 0.02 -0.04 -0.04 7.38 7.14 1oxqA1 PHE 81 HZ -0.14 0.03 -0.05 -0.04 7.32 7.12 1oxqA1 PRO 82 HA 0.18 0.06 0.30 -0.51 4.44 4.47 1oxqA1 PRO 82 HB2 0.07 -0.00 0.02 -0.04 2.28 2.32 1oxqA1 PRO 82 HB3 0.07 0.04 0.08 -0.04 2.02 2.16 1oxqA1 PRO 82 HG2 0.04 0.03 0.03 -0.04 2.03 2.09 1oxqA1 PRO 82 HG3 0.04 0.12 0.04 -0.04 2.03 2.18 1oxqA1 PRO 82 HD2 0.15 0.06 0.08 -0.04 3.68 3.93 1oxqA1 PRO 82 HD3 0.07 0.41 -0.36 -0.04 3.65 3.73 1oxqA1 GLY 83 H 0.17 0.15 -0.24 -0.55 8.43 7.97 1oxqA1 GLY 83 HA2 -0.10 0.07 0.42 -0.51 4.01 3.90 1oxqA1 GLY 83 HA3 -0.10 0.06 0.26 -0.51 4.01 3.72 1oxqA1 MET 84 H -0.75 0.33 -0.27 -0.55 8.47 7.23 1oxqA1 MET 84 HA -0.56 0.08 0.53 -0.75 4.52 3.81 1oxqA1 MET 84 HB2 -0.98 0.12 0.08 -0.04 2.15 1.32 1oxqA1 MET 84 HB3 -0.54 0.00 0.10 -0.04 2.03 1.54 1oxqA1 MET 84 HG2 -1.95 -0.05 -0.08 -0.04 2.63 0.50 1oxqA1 MET 84 HG3 -2.21 0.03 -0.05 -0.04 2.56 0.29 1oxqA1 MET 84 HE3 -0.29 0.01 -0.04 -0.04 2.10 1.74 1oxqA1 GLY 85 H -0.34 0.37 -0.78 -0.55 8.43 7.13 1oxqA1 GLY 85 HA2 -1.85 -0.01 0.36 -0.51 4.01 2.00 1oxqA1 GLY 85 HA3 -0.38 0.10 0.27 -0.51 4.01 3.50 1oxqA1 SER 86 H -0.34 0.24 -0.30 -0.55 8.46 7.51 1oxqA1 SER 86 HA -0.19 0.14 0.74 -0.75 4.49 4.43 1oxqA1 SER 86 HB2 -0.12 0.08 0.08 -0.04 3.95 3.95 1oxqA1 SER 86 HB3 -0.17 0.15 0.16 -0.04 3.93 4.03 1oxqA1 GLU 87 H -0.13 0.25 0.18 -0.55 8.60 8.35 1oxqA1 GLU 87 HA -0.11 0.21 0.42 -0.75 4.29 4.05 1oxqA1 GLU 87 HB2 -0.01 0.11 0.14 -0.04 2.09 2.29 1oxqA1 GLU 87 HB3 -0.03 -0.07 0.07 -0.04 1.99 1.92 1oxqA1 GLU 87 HG2 -0.03 -0.07 -0.23 -0.04 2.34 1.97 1oxqA1 GLU 87 HG3 -0.02 0.16 -0.33 -0.04 2.34 2.11 1oxqA1 GLU 88 H -0.06 0.09 -0.17 -0.55 8.60 7.92 1oxqA1 GLU 88 HA -0.03 0.08 0.38 -0.75 4.29 3.97 1oxqA1 GLU 88 HB2 -0.04 0.02 0.09 -0.04 2.09 2.12 1oxqA1 GLU 88 HB3 -0.06 -0.03 0.04 -0.04 1.99 1.91 1oxqA1 GLU 88 HG2 -0.03 0.02 -0.04 -0.04 2.34 2.24 1oxqA1 GLU 88 HG3 -0.03 0.01 -0.10 -0.04 2.34 2.18 1oxqA1 LEU 89 H -0.11 0.11 -0.28 -0.55 8.37 7.55 1oxqA1 LEU 89 HA -0.08 0.04 0.45 -0.75 4.35 4.01 1oxqA1 LEU 89 HB2 -0.21 0.13 0.13 -0.04 1.64 1.66 1oxqA1 LEU 89 HB3 -0.17 0.00 0.04 -0.04 1.64 1.47 1oxqA1 LEU 89 HG -0.11 -0.11 0.06 -0.04 1.64 1.44 1oxqA1 LEU 89 HD13 -0.13 0.05 0.07 -0.04 0.93 0.88 1oxqA1 LEU 89 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.72 1oxqA1 ARG 90 H -0.12 0.56 -0.10 -0.55 8.46 8.24 1oxqA1 ARG 90 HA -0.05 -0.02 0.48 -0.75 4.34 4.00 1oxqA1 ARG 90 HB2 -0.02 0.03 0.14 -0.04 1.90 2.02 1oxqA1 ARG 90 HB3 0.14 0.16 0.04 -0.04 1.80 2.11 1oxqA1 ARG 90 HG2 -0.12 -0.15 -0.02 -0.04 1.67 1.34 1oxqA1 ARG 90 HG3 -0.24 0.15 -0.12 -0.04 1.67 1.42 1oxqA1 ARG 90 HD2 0.13 0.03 -0.64 -0.04 3.22 2.70 1oxqA1 ARG 90 HD3 -0.11 0.04 -0.10 -0.04 3.22 3.02 1oxqA1 LEU 91 H 0.02 0.60 -0.20 -0.55 8.37 8.25 1oxqA1 LEU 91 HA 0.24 -0.01 0.42 -0.75 4.35 4.25 1oxqA1 LEU 91 HB2 0.01 0.15 0.17 -0.04 1.64 1.94 1oxqA1 LEU 91 HB3 0.04 -0.01 -0.07 -0.04 1.64 1.56 1oxqA1 LEU 91 HG -0.03 0.02 -0.05 -0.04 1.64 1.54 1oxqA1 LEU 91 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1oxqA1 LEU 91 HD23 -0.08 -0.02 -0.12 -0.04 0.89 0.62 1oxqA1 ALA 92 H 0.03 0.42 -0.13 -0.55 8.40 8.17 1oxqA1 ALA 92 HA 0.08 0.01 0.44 -0.75 4.34 4.11 1oxqA1 ALA 92 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 1oxqA1 SER 93 H 0.02 0.39 -0.38 -0.55 8.46 7.95 1oxqA1 SER 93 HA 0.11 0.02 0.33 -0.75 4.49 4.20 1oxqA1 SER 93 HB2 -0.02 0.13 0.20 -0.04 3.95 4.22 1oxqA1 SER 93 HB3 -0.04 0.00 0.15 -0.04 3.93 4.01 1oxqA1 PHE 94 H 0.22 0.47 -0.56 -0.55 8.34 7.92 1oxqA1 PHE 94 HA 0.18 0.10 0.62 -0.75 4.62 4.77 1oxqA1 PHE 94 HB2 -0.06 0.23 0.14 -0.04 3.15 3.41 1oxqA1 PHE 94 HB3 -0.11 -0.07 0.20 -0.04 3.06 3.04 1oxqA1 PHE 94 HD2 -0.38 0.06 0.05 -0.04 7.28 6.97 1oxqA1 PHE 94 HE2 -0.84 0.12 -0.18 -0.04 7.38 6.45 1oxqA1 PHE 94 HZ -0.40 -0.04 -0.47 -0.04 7.32 6.37 1oxqA1 TYR 95 H 0.43 0.50 -0.34 -0.55 8.29 8.32 1oxqA1 TYR 95 HA 0.12 0.01 0.38 -0.75 4.56 4.31 1oxqA1 TYR 95 HB2 0.07 -0.08 0.12 -0.04 3.06 3.13 1oxqA1 TYR 95 HB3 0.07 0.25 0.19 -0.04 2.98 3.46 1oxqA1 TYR 95 HD2 0.08 0.04 -0.07 -0.04 7.15 7.16 1oxqA1 TYR 95 HE2 0.06 -0.01 -0.04 -0.04 6.85 6.82 1oxqA1 ASP 96 H -0.21 0.12 -0.56 -0.55 8.40 7.21 1oxqA1 ASP 96 HA -0.19 0.19 0.80 -0.75 4.63 4.67 1oxqA1 ASP 96 HB2 -0.20 -0.03 0.14 -0.04 2.71 2.57 1oxqA1 ASP 96 HB3 -1.14 -0.04 -0.12 -0.04 2.70 1.36 1oxqA1 TRP 97 H 0.23 0.51 -0.15 -0.55 7.97 8.01 1oxqA1 TRP 97 HA -0.36 0.10 0.52 -0.75 4.62 4.13 1oxqA1 TRP 97 HB2 0.14 -0.09 0.21 -0.04 3.23 3.45 1oxqA1 TRP 97 HB3 -0.03 0.02 0.16 -0.04 3.23 3.33 1oxqA1 TRP 97 HD1 -0.13 -0.00 -0.07 -0.04 7.22 6.97 1oxqA1 TRP 97 HE1 -0.19 0.19 -0.07 -0.04 10.20 10.08 1oxqA1 TRP 97 HE3 -0.89 0.05 -0.02 -0.04 7.59 6.69 1oxqA1 TRP 97 HZ2 -0.36 -0.14 -0.08 -0.04 7.44 6.82 1oxqA1 TRP 97 HZ3 -0.02 0.08 -0.34 -0.04 7.13 6.81 1oxqA1 TRP 97 HH2 -0.14 0.15 -0.05 -0.04 7.19 7.10 1oxqA1 PRO 98 HA -0.17 0.07 0.21 -0.51 4.44 4.04 1oxqA1 PRO 98 HB2 -0.42 -0.21 0.00 -0.04 2.28 1.62 1oxqA1 PRO 98 HB3 -0.22 -0.03 0.14 -0.04 2.02 1.87 1oxqA1 PRO 98 HG2 -0.47 -0.17 -0.13 -0.04 2.03 1.21 1oxqA1 PRO 98 HG3 -0.23 0.31 0.19 -0.04 2.03 2.25 1oxqA1 PRO 98 HD2 -1.79 -0.05 0.11 -0.04 3.68 1.91 1oxqA1 PRO 98 HD3 -0.62 0.28 0.29 -0.04 3.65 3.57 1oxqA1 LEU 99 H -0.11 0.10 0.17 -0.55 8.37 7.99 1oxqA1 LEU 99 HA -0.05 0.18 0.51 -0.75 4.35 4.23 1oxqA1 LEU 99 HB2 -0.05 -0.08 0.13 -0.04 1.64 1.60 1oxqA1 LEU 99 HB3 -0.03 0.02 0.05 -0.04 1.64 1.64 1oxqA1 LEU 99 HG -0.03 0.09 0.05 -0.04 1.64 1.71 1oxqA1 LEU 99 HD13 -0.03 -0.01 0.06 -0.04 0.93 0.91 1oxqA1 LEU 99 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 1oxqA1 THR 100 H -0.11 0.00 -0.05 -0.55 8.28 7.57 1oxqA1 THR 100 HA -0.06 0.13 0.48 -0.75 4.39 4.20 1oxqA1 THR 100 HB -0.06 0.02 0.08 -0.04 4.32 4.32 1oxqA1 THR 100 HG23 -0.05 -0.01 0.02 -0.04 1.22 1.14 1oxqA1 ALA 101 H -0.26 0.06 -0.63 -0.55 8.40 7.02 1oxqA1 ALA 101 HA -0.15 0.00 0.50 -0.75 4.34 3.94 1oxqA1 ALA 101 HB3 -0.79 0.06 -0.02 -0.04 1.41 0.63 1oxqA1 GLU 102 H 0.11 0.06 0.00 -0.55 8.60 8.23 1oxqA1 GLU 102 HA 0.06 0.27 0.34 -0.75 4.29 4.20 1oxqA1 GLU 102 HB2 0.12 -0.10 -0.16 -0.04 2.09 1.91 1oxqA1 GLU 102 HB3 0.07 -0.08 0.08 -0.04 1.99 2.02 1oxqA1 GLU 102 HG2 0.03 0.01 -0.02 -0.04 2.34 2.31 1oxqA1 GLU 102 HG3 0.02 0.25 -0.09 -0.04 2.34 2.47 1oxqA1 VAL 103 H 0.28 0.07 -0.16 -0.55 8.24 7.87 1oxqA1 VAL 103 HA 0.06 0.20 0.77 -0.75 4.13 4.40 1oxqA1 VAL 103 HB -0.04 -0.05 -0.08 -0.04 2.12 1.92 1oxqA1 VAL 103 HG13 -0.26 0.01 -0.13 -0.04 0.97 0.55 1oxqA1 VAL 103 HG23 0.36 -0.04 -0.24 -0.04 0.95 0.99 1oxqA1 PRO 104 HA -0.10 0.27 0.46 -0.51 4.44 4.56 1oxqA1 PRO 104 HB2 -0.14 -0.19 0.03 -0.04 2.28 1.94 1oxqA1 PRO 104 HB3 -0.07 0.12 0.07 -0.04 2.02 2.09 1oxqA1 PRO 104 HG2 -0.06 -0.00 0.10 -0.04 2.03 2.02 1oxqA1 PRO 104 HG3 -0.03 0.12 0.08 -0.04 2.03 2.16 1oxqA1 PRO 104 HD2 -0.11 0.04 0.17 -0.04 3.68 3.73 1oxqA1 PRO 104 HD3 -0.01 0.21 0.26 -0.04 3.65 4.06 1oxqA1 PRO 105 HA -1.60 0.06 0.31 -0.51 4.44 2.70 1oxqA1 PRO 105 HB2 -0.37 -0.01 0.07 -0.04 2.28 1.93 1oxqA1 PRO 105 HB3 -0.91 0.07 0.10 -0.04 2.02 1.24 1oxqA1 PRO 105 HG2 -0.10 0.13 0.09 -0.04 2.03 2.11 1oxqA1 PRO 105 HG3 -0.66 0.10 0.12 -0.04 2.03 1.54 1oxqA1 PRO 105 HD2 -0.16 0.06 0.19 -0.04 3.68 3.73 1oxqA1 PRO 105 HD3 -0.10 0.33 0.24 -0.04 3.65 4.09 1oxqA1 GLU 106 H -0.28 0.16 -0.26 -0.55 8.60 7.67 1oxqA1 GLU 106 HA -0.20 0.07 0.28 -0.75 4.29 3.69 1oxqA1 GLU 106 HB2 -0.12 0.01 -0.01 -0.04 2.09 1.93 1oxqA1 GLU 106 HB3 -0.09 0.03 0.01 -0.04 1.99 1.89 1oxqA1 GLU 106 HG2 -0.06 0.04 0.00 -0.04 2.34 2.27 1oxqA1 GLU 106 HG3 -0.11 0.01 0.01 -0.04 2.34 2.21 1oxqA1 LEU 107 H -0.26 0.32 -0.22 -0.55 8.37 7.66 1oxqA1 LEU 107 HA -0.14 0.06 0.54 -0.75 4.35 4.06 1oxqA1 LEU 107 HB2 -0.22 0.20 0.13 -0.04 1.64 1.71 1oxqA1 LEU 107 HB3 -0.13 -0.06 0.01 -0.04 1.64 1.42 1oxqA1 LEU 107 HG -0.08 -0.04 0.03 -0.04 1.64 1.51 1oxqA1 LEU 107 HD13 -0.02 0.01 0.05 -0.04 0.93 0.93 1oxqA1 LEU 107 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 1oxqA1 LEU 108 H -0.54 0.37 -0.17 -0.55 8.37 7.49 1oxqA1 LEU 108 HA -0.30 -0.03 0.37 -0.75 4.35 3.63 1oxqA1 LEU 108 HB2 -1.21 0.15 0.07 -0.04 1.64 0.60 1oxqA1 LEU 108 HB3 -0.55 -0.01 -0.17 -0.04 1.64 0.87 1oxqA1 LEU 108 HG -0.88 -0.03 -0.17 -0.04 1.64 0.52 1oxqA1 LEU 108 HD13 -1.59 -0.00 -0.25 -0.04 0.93 -0.95 1oxqA1 LEU 108 HD23 -1.62 -0.02 -0.13 -0.04 0.89 -0.93 1oxqA1 ALA 109 H -0.39 0.64 -0.10 -0.55 8.40 8.00 1oxqA1 ALA 109 HA 0.05 0.39 0.29 -0.75 4.34 4.33 1oxqA1 ALA 109 HB3 -0.03 -0.00 -0.05 -0.04 1.41 1.29 1oxqA1 ALA 110 H -0.15 0.46 -0.20 -0.55 8.40 7.96 1oxqA1 ALA 110 HA 0.02 -0.01 0.53 -0.75 4.34 4.13 1oxqA1 ALA 110 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 1oxqA1 ALA 111 H -0.37 0.40 -0.46 -0.55 8.40 7.42 1oxqA1 ALA 111 HA -2.26 0.10 0.46 -0.75 4.34 1.88 1oxqA1 ALA 111 HB3 -0.75 -0.01 -0.00 -0.04 1.41 0.60 1oxqA1 GLY 112 H -0.09 0.46 -0.73 -0.55 8.43 7.53 1oxqA1 GLY 112 HA2 -0.10 0.08 0.25 -0.51 4.01 3.74 1oxqA1 GLY 112 HA3 -0.01 -0.07 0.37 -0.51 4.01 3.78 1oxqA1 PHE 113 H -0.08 0.40 -0.28 -0.55 8.34 7.82 1oxqA1 PHE 113 HA 0.01 0.19 0.57 -0.75 4.62 4.63 1oxqA1 PHE 113 HB2 -0.12 0.02 -0.17 -0.04 3.15 2.84 1oxqA1 PHE 113 HB3 -0.05 -0.01 -0.16 -0.04 3.06 2.79 1oxqA1 PHE 113 HD2 -0.14 0.02 -0.36 -0.04 7.28 6.76 1oxqA1 PHE 113 HE2 0.05 0.02 -0.17 -0.04 7.38 7.23 1oxqA1 PHE 113 HZ 0.05 -0.03 -0.13 -0.04 7.32 7.17 1oxqA1 PHE 114 H -0.15 0.52 0.34 -0.55 8.34 8.50 1oxqA1 PHE 114 HA -0.15 0.18 0.65 -0.75 4.62 4.54 1oxqA1 PHE 114 HB2 -0.17 0.02 0.14 -0.04 3.15 3.10 1oxqA1 PHE 114 HB3 -0.08 0.02 -0.03 -0.04 3.06 2.94 1oxqA1 PHE 114 HD2 0.00 0.13 -0.17 -0.04 7.28 7.21 1oxqA1 PHE 114 HE2 0.23 -0.02 -0.28 -0.04 7.38 7.27 1oxqA1 PHE 114 HZ 0.51 -0.01 -0.15 -0.04 7.32 7.63 1oxqA1 HIS 115 H -0.71 0.14 0.05 -0.55 8.41 7.34 1oxqA1 HIS 115 HA -0.24 0.18 0.60 -0.75 4.63 4.41 1oxqA1 HIS 115 HB2 -1.28 -0.10 -0.08 -0.04 3.26 1.76 1oxqA1 HIS 115 HB3 -0.48 0.13 -0.11 -0.04 3.20 2.70 1oxqA1 HIS 115 HD2 0.29 0.32 -0.02 -0.04 6.97 7.50 1oxqA1 HIS 115 HE1 0.01 0.03 -0.20 -0.04 7.75 7.54 1oxqA1 THR 116 H -0.04 0.64 0.23 -0.55 8.28 8.56 1oxqA1 THR 116 HA -0.15 0.15 0.76 -0.75 4.39 4.40 1oxqA1 THR 116 HB -0.03 -0.07 -0.02 -0.04 4.32 4.16 1oxqA1 THR 116 HG23 -0.06 0.02 -0.25 -0.04 1.22 0.89 1oxqA1 GLY 117 H -0.20 0.10 0.09 -0.55 8.43 7.88 1oxqA1 GLY 117 HA2 -0.18 0.02 0.32 -0.51 4.01 3.66 1oxqA1 GLY 117 HA3 -0.09 -0.02 0.58 -0.51 4.01 3.96 1oxqA1 HIS 118 H 0.05 -0.05 0.20 -0.55 8.41 8.06 1oxqA1 HIS 118 HA 0.06 0.35 0.94 -0.75 4.63 5.23 1oxqA1 HIS 118 HB2 0.00 -0.07 0.06 -0.04 3.26 3.22 1oxqA1 HIS 118 HB3 0.01 0.04 0.13 -0.04 3.20 3.33 1oxqA1 HIS 118 HD2 0.00 -0.05 -0.07 -0.04 6.97 6.81 1oxqA1 HIS 118 HE1 0.08 0.00 -0.04 -0.04 7.75 7.75 1oxqA1 GLN 119 H 0.09 -0.12 0.11 -0.55 8.47 8.00 1oxqA1 GLN 119 HA -0.03 0.19 0.77 -0.75 4.36 4.54 1oxqA1 GLN 119 HB2 0.03 -0.02 0.22 -0.04 2.15 2.35 1oxqA1 GLN 119 HB3 -0.02 -0.21 0.29 -0.04 2.02 2.04 1oxqA1 GLN 119 HG2 -0.02 0.03 0.08 -0.04 2.40 2.45 1oxqA1 GLN 119 HG3 0.01 0.05 0.02 -0.04 2.39 2.42 1oxqA1 GLN 119 HE21 0.02 0.03 0.03 -0.04 6.97 7.00 1oxqA1 GLN 119 HE22 0.02 0.03 -0.00 -0.04 7.69 7.70 1oxqA1 ASP 120 H -0.01 0.05 0.14 -0.55 8.40 8.03 1oxqA1 ASP 120 HA -0.44 0.38 0.92 -0.75 4.63 4.73 1oxqA1 ASP 120 HB2 -0.36 0.03 0.15 -0.04 2.71 2.49 1oxqA1 ASP 120 HB3 -0.44 0.04 -0.03 -0.04 2.70 2.22 1oxqA1 LYS 121 H 0.20 0.03 -0.11 -0.55 8.42 7.98 1oxqA1 LYS 121 HA 0.21 0.16 0.67 -0.75 4.32 4.61 1oxqA1 LYS 121 HB2 0.06 0.17 0.06 -0.04 1.87 2.12 1oxqA1 LYS 121 HB3 0.02 0.07 -0.01 -0.04 1.79 1.84 1oxqA1 LYS 121 HG2 0.05 -0.06 -0.02 -0.04 1.46 1.39 1oxqA1 LYS 121 HG3 0.05 -0.15 0.07 -0.04 1.46 1.40 1oxqA1 LYS 121 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1oxqA1 LYS 121 HD3 -0.01 0.07 -0.06 -0.04 1.68 1.63 1oxqA1 LYS 121 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1oxqA1 LYS 121 HE3 0.01 -0.09 0.02 -0.04 2.99 2.89 1oxqA1 VAL 122 H 0.18 0.72 0.46 -0.55 8.24 9.05 1oxqA1 VAL 122 HA -0.08 0.24 0.84 -0.75 4.13 4.38 1oxqA1 VAL 122 HB 0.01 -0.02 -0.01 -0.04 2.12 2.05 1oxqA1 VAL 122 HG13 0.00 -0.00 -0.35 -0.04 0.97 0.58 1oxqA1 VAL 122 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.79 1oxqA1 ARG 123 H -0.55 0.52 0.29 -0.55 8.46 8.16 1oxqA1 ARG 123 HA -0.17 0.41 0.67 -0.75 4.34 4.50 1oxqA1 ARG 123 HB2 -0.66 -0.03 -0.15 -0.04 1.90 1.01 1oxqA1 ARG 123 HB3 -0.77 0.09 -0.15 -0.04 1.80 0.93 1oxqA1 ARG 123 HG2 -0.37 -0.06 -0.88 -0.04 1.67 0.32 1oxqA1 ARG 123 HG3 -0.51 -0.02 -0.21 -0.04 1.67 0.89 1oxqA1 ARG 123 HD2 -0.27 -0.06 -0.13 -0.04 3.22 2.72 1oxqA1 ARG 123 HD3 -0.50 -0.04 -0.11 -0.04 3.22 2.54 1oxqA1 CYS 124 H -0.10 0.47 0.06 -0.55 8.50 8.38 1oxqA1 CYS 124 HA -0.10 0.33 0.66 -0.75 4.58 4.72 1oxqA1 CYS 124 HB2 -0.58 0.17 0.05 -0.04 2.97 2.57 1oxqA1 CYS 124 HB3 -0.13 -0.23 0.14 -0.04 2.97 2.71 1oxqA1 PHE 125 H 0.33 0.70 0.27 -0.55 8.34 9.08 1oxqA1 PHE 125 HA 0.42 0.09 0.27 -0.75 4.62 4.64 1oxqA1 PHE 125 HB2 -0.12 0.01 -0.09 -0.04 3.15 2.91 1oxqA1 PHE 125 HB3 0.01 0.20 0.06 -0.04 3.06 3.29 1oxqA1 PHE 125 HD2 -0.18 0.12 -0.13 -0.04 7.28 7.05 1oxqA1 PHE 125 HE2 -0.99 0.00 -0.02 -0.04 7.38 6.33 1oxqA1 PHE 125 HZ -0.16 0.01 0.01 -0.04 7.32 7.14 1oxqA1 PHE 126 H -0.50 0.05 -0.20 -0.55 8.34 7.13 1oxqA1 PHE 126 HA -0.40 0.09 0.73 -0.75 4.62 4.29 1oxqA1 PHE 126 HB2 -1.27 0.09 0.05 -0.04 3.15 1.99 1oxqA1 PHE 126 HB3 -0.27 -0.13 0.12 -0.04 3.06 2.74 1oxqA1 PHE 126 HD2 -0.11 -0.00 -0.16 -0.04 7.28 6.97 1oxqA1 PHE 126 HE2 0.05 0.09 -0.05 -0.04 7.38 7.43 1oxqA1 PHE 126 HZ 0.04 0.13 -0.14 -0.04 7.32 7.31 1oxqA1 CYS 127 H 0.13 0.03 0.04 -0.55 8.50 8.15 1oxqA1 CYS 127 HA 0.12 0.25 0.61 -0.75 4.58 4.81 1oxqA1 CYS 127 HB2 0.17 0.11 0.13 -0.04 2.97 3.33 1oxqA1 CYS 127 HB3 0.30 -0.13 0.12 -0.04 2.97 3.21 1oxqA1 TYR 128 H 0.10 0.17 -0.33 -0.55 8.29 7.68 1oxqA1 TYR 128 HA -0.00 0.28 0.25 -0.75 4.56 4.34 1oxqA1 TYR 128 HB2 -0.01 -0.03 -0.32 -0.04 3.06 2.65 1oxqA1 TYR 128 HB3 -0.04 0.08 0.08 -0.04 2.98 3.07 1oxqA1 TYR 128 HD2 0.10 0.04 -0.04 -0.04 7.15 7.20 1oxqA1 TYR 128 HE2 0.19 -0.02 -0.07 -0.04 6.85 6.91 1oxqA1 GLY 129 H -0.37 -0.12 -0.50 -0.55 8.43 6.90 1oxqA1 GLY 129 HA2 -0.87 0.11 0.49 -0.51 4.01 3.23 1oxqA1 GLY 129 HA3 -2.42 0.01 0.24 -0.51 4.01 1.33 1oxqA1 GLY 130 H -0.12 0.17 0.23 -0.55 8.43 8.16 1oxqA1 GLY 130 HA2 -0.13 0.34 1.05 -0.51 4.01 4.76 1oxqA1 GLY 130 HA3 -0.13 -0.01 0.37 -0.51 4.01 3.73 1oxqA1 LEU 131 H 0.00 0.57 0.26 -0.55 8.37 8.66 1oxqA1 LEU 131 HA -0.23 0.16 0.87 -0.75 4.35 4.39 1oxqA1 LEU 131 HB2 0.02 -0.04 -0.08 -0.04 1.64 1.50 1oxqA1 LEU 131 HB3 -0.52 0.06 -0.05 -0.04 1.64 1.08 1oxqA1 LEU 131 HG 0.29 -0.07 -0.58 -0.04 1.64 1.25 1oxqA1 LEU 131 HD13 0.07 0.00 -0.25 -0.04 0.93 0.71 1oxqA1 LEU 131 HD23 -0.71 0.04 -0.04 -0.04 0.89 0.15 1oxqA1 GLN 132 H -0.32 0.25 0.10 -0.55 8.47 7.95 1oxqA1 GLN 132 HA 0.23 0.34 0.57 -0.75 4.36 4.75 1oxqA1 GLN 132 HB2 0.03 -0.20 0.06 -0.04 2.15 2.00 1oxqA1 GLN 132 HB3 0.03 0.04 -0.17 -0.04 2.02 1.88 1oxqA1 GLN 132 HG2 -0.15 0.01 -0.09 -0.04 2.40 2.13 1oxqA1 GLN 132 HG3 -0.10 0.03 -0.15 -0.04 2.39 2.14 1oxqA1 GLN 132 HE21 -0.03 0.02 -0.02 -0.04 6.97 6.89 1oxqA1 GLN 132 HE22 -0.04 -0.04 -0.01 -0.04 7.69 7.57 1oxqA1 SER 133 H 0.00 0.07 0.08 -0.55 8.46 8.08 1oxqA1 SER 133 HA -0.02 0.03 0.33 -0.75 4.49 4.07 1oxqA1 SER 133 HB2 -0.15 0.11 0.07 -0.04 3.95 3.94 1oxqA1 SER 133 HB3 -0.07 0.03 0.13 -0.04 3.93 3.98 1oxqA1 TRP 134 H 0.29 -0.00 -0.22 -0.55 7.97 7.49 1oxqA1 TRP 134 HA 0.05 0.11 0.43 -0.75 4.62 4.45 1oxqA1 TRP 134 HB2 0.18 -0.06 0.03 -0.04 3.23 3.34 1oxqA1 TRP 134 HB3 0.15 -0.01 -0.08 -0.04 3.23 3.26 1oxqA1 TRP 134 HD1 0.24 0.07 -0.05 -0.04 7.22 7.45 1oxqA1 TRP 134 HE1 -0.05 0.13 -0.26 -0.04 10.20 9.99 1oxqA1 TRP 134 HE3 0.04 0.01 -0.10 -0.04 7.59 7.50 1oxqA1 TRP 134 HZ2 -0.72 0.00 -0.17 -0.04 7.44 6.51 1oxqA1 TRP 134 HZ3 0.02 -0.07 -0.41 -0.04 7.13 6.63 1oxqA1 TRP 134 HH2 -0.21 -0.02 -0.10 -0.04 7.19 6.82 1oxqA1 LYS 135 H 0.28 0.20 0.16 -0.55 8.42 8.51 1oxqA1 LYS 135 HA 0.12 0.15 0.83 -0.75 4.32 4.66 1oxqA1 LYS 135 HB2 0.06 -0.01 0.02 -0.04 1.87 1.90 1oxqA1 LYS 135 HB3 0.07 0.08 0.00 -0.04 1.79 1.90 1oxqA1 LYS 135 HG2 0.04 -0.02 0.03 -0.04 1.46 1.47 1oxqA1 LYS 135 HG3 0.04 0.11 -0.39 -0.04 1.46 1.18 1oxqA1 LYS 135 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1oxqA1 LYS 135 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.61 1oxqA1 LYS 135 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 1oxqA1 LYS 135 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.98 1oxqA1 ARG 136 H 0.08 0.15 0.12 -0.55 8.46 8.26 1oxqA1 ARG 136 HA 0.10 0.15 0.36 -0.75 4.34 4.20 1oxqA1 ARG 136 HB2 0.05 0.01 0.18 -0.04 1.90 2.10 1oxqA1 ARG 136 HB3 0.05 -0.01 0.07 -0.04 1.80 1.88 1oxqA1 ARG 136 HG2 0.04 -0.02 0.00 -0.04 1.67 1.65 1oxqA1 ARG 136 HG3 0.06 -0.04 0.11 -0.04 1.67 1.75 1oxqA1 ARG 136 HD2 0.04 0.11 0.09 -0.04 3.22 3.42 1oxqA1 ARG 136 HD3 0.04 -0.01 0.08 -0.04 3.22 3.29 1oxqA1 GLY 137 H 0.09 0.17 0.15 -0.55 8.43 8.29 1oxqA1 GLY 137 HA2 0.08 -0.01 0.36 -0.51 4.01 3.92 1oxqA1 GLY 137 HA3 0.08 0.15 0.68 -0.51 4.01 4.41 1oxqA1 ASP 138 H 0.16 0.48 -0.39 -0.55 8.40 8.10 1oxqA1 ASP 138 HA 0.17 -0.01 0.36 -0.75 4.63 4.39 1oxqA1 ASP 138 HB2 0.43 0.07 0.12 -0.04 2.71 3.29 1oxqA1 ASP 138 HB3 0.45 -0.04 -0.12 -0.04 2.70 2.95 1oxqA1 ASP 139 H 0.21 0.13 0.19 -0.55 8.40 8.38 1oxqA1 ASP 139 HA 0.21 0.25 0.87 -0.75 4.63 5.21 1oxqA1 ASP 139 HB2 0.18 0.18 0.11 -0.04 2.71 3.14 1oxqA1 ASP 139 HB3 0.24 -0.06 0.20 -0.04 2.70 3.04 1oxqA1 PRO 140 HA 0.63 0.07 0.32 -0.51 4.44 4.96 1oxqA1 PRO 140 HB2 -0.05 0.08 -0.02 -0.04 2.28 2.25 1oxqA1 PRO 140 HB3 -0.01 0.06 -0.04 -0.04 2.02 1.99 1oxqA1 PRO 140 HG2 -0.19 -0.01 -0.28 -0.04 2.03 1.50 1oxqA1 PRO 140 HG3 -0.32 0.06 -0.10 -0.04 2.03 1.63 1oxqA1 PRO 140 HD2 0.10 0.07 0.17 -0.04 3.68 3.98 1oxqA1 PRO 140 HD3 0.13 0.47 0.26 -0.04 3.65 4.46 1oxqA1 TRP 141 H 0.33 0.18 -0.09 -0.55 7.97 7.84 1oxqA1 TRP 141 HA 0.36 0.12 0.43 -0.75 4.62 4.78 1oxqA1 TRP 141 HB2 0.12 -0.04 0.05 -0.04 3.23 3.33 1oxqA1 TRP 141 HB3 0.02 0.06 -0.08 -0.04 3.23 3.19 1oxqA1 TRP 141 HD1 -0.02 -0.02 -0.01 -0.04 7.22 7.13 1oxqA1 TRP 141 HE1 -0.03 0.02 -0.09 -0.04 10.20 10.05 1oxqA1 TRP 141 HE3 0.11 -0.06 0.09 -0.04 7.59 7.69 1oxqA1 TRP 141 HZ2 -0.06 0.09 -0.04 -0.04 7.44 7.39 1oxqA1 TRP 141 HZ3 -0.26 -0.11 -0.03 -0.04 7.13 6.68 1oxqA1 TRP 141 HH2 -0.69 0.02 -0.09 -0.04 7.19 6.38 1oxqA1 THR 142 H 0.50 0.08 -0.46 -0.55 8.28 7.86 1oxqA1 THR 142 HA 0.39 0.11 0.48 -0.75 4.39 4.61 1oxqA1 THR 142 HB 0.26 0.08 0.14 -0.04 4.32 4.76 1oxqA1 THR 142 HG23 0.06 0.02 -0.05 -0.04 1.22 1.21 1oxqA1 GLU 143 H 0.38 0.72 0.09 -0.55 8.60 9.25 1oxqA1 GLU 143 HA 0.22 0.05 0.47 -0.75 4.29 4.27 1oxqA1 GLU 143 HB2 0.48 0.05 0.08 -0.04 2.09 2.67 1oxqA1 GLU 143 HB3 0.20 -0.01 -0.06 -0.04 1.99 2.08 1oxqA1 GLU 143 HG2 0.25 0.05 -0.10 -0.04 2.34 2.50 1oxqA1 GLU 143 HG3 -0.31 -0.01 -0.11 -0.04 2.34 1.87 1oxqA1 HIS 144 H 0.70 0.62 -0.27 -0.55 8.41 8.91 1oxqA1 HIS 144 HA 0.77 -0.03 0.36 -0.75 4.63 4.97 1oxqA1 HIS 144 HB2 0.65 0.21 0.13 -0.04 3.26 4.21 1oxqA1 HIS 144 HB3 0.64 0.13 0.06 -0.04 3.20 3.99 1oxqA1 HIS 144 HD2 0.62 -0.02 0.06 -0.04 6.97 7.59 1oxqA1 HIS 144 HE1 0.04 -0.05 0.03 -0.04 7.75 7.73 1oxqA1 ALA 145 H 0.48 0.38 -0.24 -0.55 8.40 8.48 1oxqA1 ALA 145 HA 0.21 0.01 0.32 -0.75 4.34 4.12 1oxqA1 ALA 145 HB3 0.12 0.01 0.07 -0.04 1.41 1.58 1oxqA1 LYS 146 H 0.06 0.55 -0.18 -0.55 8.42 8.29 1oxqA1 LYS 146 HA -0.27 0.07 0.33 -0.75 4.32 3.70 1oxqA1 LYS 146 HB2 -0.23 -0.01 0.07 -0.04 1.87 1.66 1oxqA1 LYS 146 HB3 -0.32 0.05 0.18 -0.04 1.79 1.66 1oxqA1 LYS 146 HG2 -1.95 -0.02 -0.19 -0.04 1.46 -0.74 1oxqA1 LYS 146 HG3 -0.72 0.04 0.00 -0.04 1.46 0.75 1oxqA1 LYS 146 HD2 -0.30 -0.00 -0.01 -0.04 1.69 1.34 1oxqA1 LYS 146 HD3 -0.27 -0.06 -0.01 -0.04 1.68 1.29 1oxqA1 LYS 146 HE2 -0.86 -0.01 -0.03 -0.04 2.99 2.04 1oxqA1 LYS 146 HE3 -0.54 0.03 -0.01 -0.04 2.99 2.43 1oxqA1 TRP 147 H -0.02 0.36 -0.26 -0.55 7.97 7.50 1oxqA1 TRP 147 HA -0.30 0.16 0.55 -0.75 4.62 4.28 1oxqA1 TRP 147 HB2 -1.20 0.05 0.05 -0.04 3.23 2.08 1oxqA1 TRP 147 HB3 -1.33 -0.07 -0.00 -0.04 3.23 1.79 1oxqA1 TRP 147 HD1 -0.18 0.16 0.04 -0.04 7.22 7.20 1oxqA1 TRP 147 HE1 -0.18 -0.05 -0.01 -0.04 10.20 9.91 1oxqA1 TRP 147 HE3 -0.17 0.01 0.04 -0.04 7.59 7.43 1oxqA1 TRP 147 HZ2 -0.11 -0.03 -0.02 -0.04 7.44 7.25 1oxqA1 TRP 147 HZ3 -0.06 -0.02 0.01 -0.04 7.13 7.01 1oxqA1 TRP 147 HH2 -0.07 -0.03 -0.01 -0.04 7.19 7.05 1oxqA1 PHE 148 H 0.14 0.55 -0.10 -0.55 8.34 8.38 1oxqA1 PHE 148 HA 0.23 0.15 0.84 -0.75 4.62 5.08 1oxqA1 PHE 148 HB2 0.50 0.04 0.21 -0.04 3.15 3.86 1oxqA1 PHE 148 HB3 0.29 -0.13 0.14 -0.04 3.06 3.32 1oxqA1 PHE 148 HD2 0.32 0.06 -0.04 -0.04 7.28 7.58 1oxqA1 PHE 148 HE2 0.17 0.04 -0.16 -0.04 7.38 7.40 1oxqA1 PHE 148 HZ -0.06 0.19 -0.19 -0.04 7.32 7.22 1oxqA1 PRO 149 HA 0.12 0.07 0.23 -0.51 4.44 4.35 1oxqA1 PRO 149 HB2 0.03 -0.05 -0.06 -0.04 2.28 2.16 1oxqA1 PRO 149 HB3 0.00 0.20 0.06 -0.04 2.02 2.24 1oxqA1 PRO 149 HG2 0.07 -0.08 -0.00 -0.04 2.03 1.99 1oxqA1 PRO 149 HG3 0.01 0.11 -0.01 -0.04 2.03 2.09 1oxqA1 PRO 149 HD2 0.16 0.14 -0.03 -0.04 3.68 3.91 1oxqA1 PRO 149 HD3 0.04 0.29 -0.46 -0.04 3.65 3.48 1oxqA1 SER 150 H 0.18 0.09 -0.38 -0.55 8.46 7.80 1oxqA1 SER 150 HA 0.08 0.20 0.65 -0.75 4.49 4.67 1oxqA1 SER 150 HB2 0.09 -0.02 0.09 -0.04 3.95 4.07 1oxqA1 SER 150 HB3 0.09 0.03 -0.01 -0.04 3.93 3.99 1oxqA1 CYS 151 H 0.22 0.51 -0.19 -0.55 8.50 8.50 1oxqA1 CYS 151 HA 0.22 0.00 0.38 -0.75 4.58 4.43 1oxqA1 CYS 151 HB2 0.35 0.08 0.18 -0.04 2.97 3.54 1oxqA1 CYS 151 HB3 0.16 0.14 0.16 -0.04 2.97 3.39 1oxqA1 GLN 152 H 0.02 0.19 0.20 -0.55 8.47 8.34 1oxqA1 GLN 152 HA -0.11 0.13 0.35 -0.75 4.36 3.98 1oxqA1 GLN 152 HB2 -0.60 0.01 0.09 -0.04 2.15 1.61 1oxqA1 GLN 152 HB3 -0.30 0.01 0.03 -0.04 2.02 1.72 1oxqA1 GLN 152 HG2 -0.00 -0.02 0.03 -0.04 2.40 2.37 1oxqA1 GLN 152 HG3 0.05 0.11 0.07 -0.04 2.39 2.58 1oxqA1 GLN 152 HE21 0.31 0.70 -0.01 -0.04 6.97 7.93 1oxqA1 GLN 152 HE22 0.40 -0.14 0.02 -0.04 7.69 7.93 1oxqA1 PHE 153 H -0.45 0.01 -0.24 -0.55 8.34 7.11 1oxqA1 PHE 153 HA -0.26 0.16 0.55 -0.75 4.62 4.32 1oxqA1 PHE 153 HB2 -0.40 0.02 0.06 -0.04 3.15 2.80 1oxqA1 PHE 153 HB3 -0.14 -0.11 0.05 -0.04 3.06 2.83 1oxqA1 PHE 153 HD2 0.22 -0.01 -0.08 -0.04 7.28 7.36 1oxqA1 PHE 153 HE2 0.16 0.02 -0.22 -0.04 7.38 7.30 1oxqA1 PHE 153 HZ 0.27 0.15 0.03 -0.04 7.32 7.72 1oxqA1 LEU 154 H -0.04 0.07 -0.20 -0.55 8.37 7.66 1oxqA1 LEU 154 HA -0.07 0.08 0.41 -0.75 4.35 4.01 1oxqA1 LEU 154 HB2 -0.56 -0.01 0.03 -0.04 1.64 1.06 1oxqA1 LEU 154 HB3 -0.10 0.11 0.07 -0.04 1.64 1.69 1oxqA1 LEU 154 HG -0.01 0.01 -0.39 -0.04 1.64 1.21 1oxqA1 LEU 154 HD13 0.17 -0.02 -0.02 -0.04 0.93 1.02 1oxqA1 LEU 154 HD23 0.15 0.02 -0.24 -0.04 0.89 0.77 1oxqA1 LEU 155 H -0.13 0.41 -0.34 -0.55 8.37 7.76 1oxqA1 LEU 155 HA -0.11 0.04 0.25 -0.75 4.35 3.78 1oxqA1 LEU 155 HB2 -0.08 0.07 0.03 -0.04 1.64 1.62 1oxqA1 LEU 155 HB3 -0.06 -0.05 -0.10 -0.04 1.64 1.39 1oxqA1 LEU 155 HG -0.01 0.05 -0.11 -0.04 1.64 1.53 1oxqA1 LEU 155 HD13 0.01 0.04 -0.14 -0.04 0.93 0.80 1oxqA1 LEU 155 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.71 1oxqA1 ARG 156 H -0.20 0.48 -0.12 -0.55 8.46 8.07 1oxqA1 ARG 156 HA -0.12 0.02 0.51 -0.75 4.34 3.99 1oxqA1 ARG 156 HB2 -0.16 0.16 0.23 -0.04 1.90 2.08 1oxqA1 ARG 156 HB3 -0.12 -0.00 -0.03 -0.04 1.80 1.61 1oxqA1 ARG 156 HG2 -0.04 -0.03 0.05 -0.04 1.67 1.61 1oxqA1 ARG 156 HG3 -0.07 -0.04 0.07 -0.04 1.67 1.59 1oxqA1 ARG 156 HD2 -0.11 0.14 0.03 -0.04 3.22 3.24 1oxqA1 ARG 156 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 1oxqA1 SER 157 H -0.42 0.27 -0.41 -0.55 8.46 7.36 1oxqA1 SER 157 HA -0.30 0.07 0.46 -0.75 4.49 3.97 1oxqA1 SER 157 HB2 -0.84 0.04 0.14 -0.04 3.95 3.26 1oxqA1 SER 157 HB3 -0.59 -0.05 0.01 -0.04 3.93 3.26 1oxqA1 LYS 158 H -0.52 0.52 0.08 -0.55 8.42 7.94 1oxqA1 LYS 158 HA -0.64 0.15 0.84 -0.75 4.32 3.92 1oxqA1 LYS 158 HB2 -0.48 0.17 0.10 -0.04 1.87 1.61 1oxqA1 LYS 158 HB3 -0.81 -0.11 0.04 -0.04 1.79 0.87 1oxqA1 LYS 158 HG2 -2.20 0.00 -0.04 -0.04 1.46 -0.82 1oxqA1 LYS 158 HG3 -1.50 -0.05 -0.03 -0.04 1.46 -0.15 1oxqA1 LYS 158 HD2 -1.03 0.14 -0.02 -0.04 1.69 0.74 1oxqA1 LYS 158 HD3 -2.08 -0.01 -0.10 -0.04 1.68 -0.55 1oxqA1 LYS 158 HE2 -1.23 -0.08 -0.04 -0.04 2.99 1.60 1oxqA1 LYS 158 HE3 -1.97 -0.01 -0.01 -0.04 2.99 0.95 1oxqA1 GLY 159 H -0.22 0.28 -0.00 -0.55 8.43 7.94 1oxqA1 GLY 159 HA2 -0.09 0.18 0.40 -0.51 4.01 3.99 1oxqA1 GLY 159 HA3 -0.08 0.06 0.57 -0.51 4.01 4.05 1oxqA1 ARG 160 H -0.03 0.18 0.16 -0.55 8.46 8.22 1oxqA1 ARG 160 HA 0.02 0.11 0.39 -0.75 4.34 4.10 1oxqA1 ARG 160 HB2 -0.01 0.02 0.17 -0.04 1.90 2.03 1oxqA1 ARG 160 HB3 -0.01 0.02 0.03 -0.04 1.80 1.80 1oxqA1 ARG 160 HG2 0.01 0.02 0.01 -0.04 1.67 1.67 1oxqA1 ARG 160 HG3 0.04 -0.00 0.06 -0.04 1.67 1.73 1oxqA1 ARG 160 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 1oxqA1 ARG 160 HD3 -0.00 0.01 0.02 -0.04 3.22 3.20 1oxqA1 ASP 161 H -0.00 0.10 -0.08 -0.55 8.40 7.86 1oxqA1 ASP 161 HA -0.02 0.08 0.36 -0.75 4.63 4.30 1oxqA1 ASP 161 HB2 0.01 0.03 0.05 -0.04 2.71 2.76 1oxqA1 ASP 161 HB3 -0.01 0.04 0.01 -0.04 2.70 2.69 1oxqA1 PHE 162 H 0.12 0.20 -0.27 -0.55 8.34 7.84 1oxqA1 PHE 162 HA -0.04 0.03 0.33 -0.75 4.62 4.19 1oxqA1 PHE 162 HB2 -0.12 0.06 0.08 -0.04 3.15 3.13 1oxqA1 PHE 162 HB3 -0.13 0.14 -0.08 -0.04 3.06 2.94 1oxqA1 PHE 162 HD2 -0.08 0.01 -0.11 -0.04 7.28 7.06 1oxqA1 PHE 162 HE2 0.06 0.07 -0.10 -0.04 7.38 7.37 1oxqA1 PHE 162 HZ 0.14 -0.13 -0.29 -0.04 7.32 7.00 1oxqA1 VAL 163 H 0.11 0.39 -0.19 -0.55 8.24 8.00 1oxqA1 VAL 163 HA -0.12 0.01 0.32 -0.75 4.13 3.59 1oxqA1 VAL 163 HB 0.04 0.03 0.10 -0.04 2.12 2.25 1oxqA1 VAL 163 HG13 0.02 0.06 -0.01 -0.04 0.97 1.00 1oxqA1 VAL 163 HG23 0.10 0.06 -0.05 -0.04 0.95 1.01 1oxqA1 HIS 164 H 0.08 0.51 -0.10 -0.55 8.41 8.36 1oxqA1 HIS 164 HA -0.06 0.01 0.39 -0.75 4.63 4.22 1oxqA1 HIS 164 HB2 -0.03 0.11 0.14 -0.04 3.26 3.44 1oxqA1 HIS 164 HB3 -0.05 0.08 0.08 -0.04 3.20 3.27 1oxqA1 HIS 164 HD2 -0.02 -0.01 0.00 -0.04 6.97 6.89 1oxqA1 HIS 164 HE1 -0.03 0.00 -0.02 -0.04 7.75 7.66 1oxqA1 SER 165 H -0.04 0.46 -0.36 -0.55 8.46 7.97 1oxqA1 SER 165 HA 0.00 0.01 0.37 -0.75 4.49 4.12 1oxqA1 SER 165 HB2 -0.03 -0.08 0.05 -0.04 3.95 3.84 1oxqA1 SER 165 HB3 -0.10 0.19 0.16 -0.04 3.93 4.13 1oxqA1 VAL 166 H -0.28 0.42 -0.14 -0.55 8.24 7.69 1oxqA1 VAL 166 HA -0.18 0.02 0.61 -0.75 4.13 3.82 1oxqA1 VAL 166 HB -0.25 0.12 0.04 -0.04 2.12 1.98 1oxqA1 VAL 166 HG13 -0.14 0.01 -0.07 -0.04 0.97 0.74 1oxqA1 VAL 166 HG23 -0.62 0.03 0.00 -0.04 0.95 0.32 1oxqA1 GLN 167 H -0.16 0.49 -0.08 -0.55 8.47 8.17 1oxqA1 GLN 167 HA -0.17 0.11 0.51 -0.75 4.36 4.05 1oxqA1 GLN 167 HB2 -0.22 0.01 0.15 -0.04 2.15 2.05 1oxqA1 GLN 167 HB3 -0.18 -0.06 -0.01 -0.04 2.02 1.73 1oxqA1 GLN 167 HG2 -0.12 0.09 -0.01 -0.04 2.40 2.33 1oxqA1 GLN 167 HG3 -0.11 -0.11 -0.03 -0.04 2.39 2.09 1oxqA1 GLN 167 HE21 -0.16 0.11 0.09 -0.04 6.97 6.97 1oxqA1 GLN 167 HE22 -0.14 0.17 0.07 -0.04 7.69 7.75 1oxqA1 GLU 168 H -0.14 0.60 -0.05 -0.55 8.60 8.47 1oxqA1 GLU 168 HA -0.10 0.04 0.44 -0.75 4.29 3.91 1oxqA1 GLU 168 HB2 -0.02 0.21 0.14 -0.04 2.09 2.37 1oxqA1 GLU 168 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.92 1oxqA1 GLU 168 HG2 -0.03 -0.00 0.11 -0.04 2.34 2.38 1oxqA1 GLU 168 HG3 -0.05 -0.03 0.03 -0.04 2.34 2.25 1oxqA1 THR 169 H -0.11 0.20 -1.00 -0.55 8.28 6.82 1oxqA1 THR 169 HA -0.06 0.15 0.60 -0.75 4.39 4.32 1oxqA1 THR 169 HB -0.06 -0.09 0.06 -0.04 4.32 4.19 1oxqA1 THR 169 HG23 -0.04 -0.01 -0.14 -0.04 1.22 0.99