============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 11 1.000 -17.413 64.494 2.193 -99.200 -91.000 PHE 24 1.000 -14.670 65.028 -9.929 -99.200 -91.000 TYR 25 0.840 -24.277 63.807 -10.201 -99.200 -91.000 TRP 27 1.040 -15.511 67.649 -14.962 -99.200 -91.000 TRP6 27 1.020 -14.729 68.938 -13.143 -99.200 -91.000 PHE 43 1.000 -7.772 68.133 -5.955 -99.200 -91.000 PHE 44 1.000 -15.356 66.693 -1.885 -99.200 -91.000 HIS 45 0.900 -18.636 68.901 -9.800 -99.200 -91.000 HIS 48 0.900 -22.792 74.411 -6.001 -99.200 -91.000 PHE 55 1.000 -9.368 61.690 1.026 -99.200 -91.000 PHE 56 1.000 -5.872 63.694 5.343 -99.200 -91.000 TYR 58 0.840 -14.045 71.066 2.691 -99.200 -91.000 TRP 64 1.040 -9.768 71.903 -11.668 -99.200 -91.000 TRP6 64 1.020 -7.750 70.968 -10.904 -99.200 -91.000 TRP 71 1.040 -1.644 62.655 -8.164 -99.200 -91.000 TRP6 71 1.020 -2.285 62.528 -5.891 -99.200 -91.000 HIS 74 0.900 -4.311 67.293 -3.260 -99.200 -91.000 TRP 77 1.040 -3.046 76.034 -6.129 -99.200 -91.000 TRP6 77 1.020 -2.706 78.357 -5.853 -99.200 -91.000 PHE 78 1.000 -5.373 73.157 -1.876 -99.200 -91.000 PHE 83 1.000 -5.196 61.119 -1.282 -99.200 -91.000 PHE 92 1.000 4.149 65.726 -7.272 -99.200 -91.000 HIS 94 0.900 11.950 70.985 -1.146 -99.200 -91.000 HIS 100 0.900 8.781 80.576 -9.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oxnD1 ALA 71 HA 0.02 -0.13 0.24 -0.75 4.34 3.72 1oxnD1 ALA 71 HB3 0.01 -0.00 0.04 -0.04 1.41 1.42 1oxnD1 GLY 72 H 0.02 -0.06 0.15 -0.55 8.43 7.99 1oxnD1 GLY 72 HA2 0.02 0.05 0.37 -0.51 4.01 3.94 1oxnD1 GLY 72 HA3 0.02 0.07 0.31 -0.51 4.01 3.90 1oxnD1 ALA 73 H 0.02 -0.02 0.16 -0.55 8.40 8.01 1oxnD1 ALA 73 HA 0.02 0.05 0.56 -0.75 4.34 4.22 1oxnD1 ALA 73 HB3 0.02 0.02 0.09 -0.04 1.41 1.51 1oxnD1 THR 74 H 0.03 0.11 0.20 -0.55 8.28 8.07 1oxnD1 THR 74 HA 0.03 0.15 0.79 -0.75 4.39 4.61 1oxnD1 THR 74 HB 0.04 0.02 0.08 -0.04 4.32 4.42 1oxnD1 THR 74 HG23 0.02 0.02 -0.02 -0.04 1.22 1.21 1oxnD1 LEU 75 H 0.05 0.12 0.12 -0.55 8.37 8.12 1oxnD1 LEU 75 HA 0.06 0.04 0.59 -0.75 4.35 4.29 1oxnD1 LEU 75 HB2 0.07 -0.03 0.15 -0.04 1.64 1.79 1oxnD1 LEU 75 HB3 0.09 0.02 -0.03 -0.04 1.64 1.69 1oxnD1 LEU 75 HG 0.13 0.08 0.01 -0.04 1.64 1.81 1oxnD1 LEU 75 HD13 0.09 -0.01 0.02 -0.04 0.93 0.98 1oxnD1 LEU 75 HD23 0.09 -0.01 0.03 -0.04 0.89 0.97 1oxnD1 SER 76 H 0.06 0.11 0.17 -0.55 8.46 8.26 1oxnD1 SER 76 HA 0.05 0.05 0.58 -0.75 4.49 4.42 1oxnD1 SER 76 HB2 0.03 0.05 0.13 -0.04 3.95 4.11 1oxnD1 SER 76 HB3 0.02 -0.08 0.08 -0.04 3.93 3.91 1oxnD1 ARG 77 H 0.06 0.10 0.16 -0.55 8.46 8.23 1oxnD1 ARG 77 HA 0.24 0.15 0.48 -0.75 4.34 4.46 1oxnD1 ARG 77 HB2 0.09 -0.02 0.07 -0.04 1.90 2.00 1oxnD1 ARG 77 HB3 0.15 -0.01 0.11 -0.04 1.80 2.01 1oxnD1 ARG 77 HG2 0.11 0.04 -0.07 -0.04 1.67 1.70 1oxnD1 ARG 77 HG3 0.08 0.05 0.02 -0.04 1.67 1.77 1oxnD1 ARG 77 HD2 0.06 0.01 0.00 -0.04 3.22 3.25 1oxnD1 ARG 77 HD3 0.07 -0.02 0.01 -0.04 3.22 3.24 1oxnD1 GLY 78 H 0.00 -0.01 -0.20 -0.55 8.43 7.67 1oxnD1 GLY 78 HA2 -0.04 0.11 0.52 -0.51 4.01 4.08 1oxnD1 GLY 78 HA3 -0.07 0.01 0.24 -0.51 4.01 3.68 1oxnD1 PRO 79 HA -1.40 0.05 0.56 -0.51 4.44 3.14 1oxnD1 PRO 79 HB2 0.02 -0.06 -0.24 -0.04 2.28 1.96 1oxnD1 PRO 79 HB3 -0.23 -0.04 -0.06 -0.04 2.02 1.64 1oxnD1 PRO 79 HG2 0.14 0.00 0.06 -0.04 2.03 2.20 1oxnD1 PRO 79 HG3 0.18 0.04 0.06 -0.04 2.03 2.27 1oxnD1 PRO 79 HD2 -0.04 0.04 0.20 -0.04 3.68 3.85 1oxnD1 PRO 79 HD3 -0.01 0.28 0.30 -0.04 3.65 4.18 1oxnD1 ALA 80 H -0.29 0.57 0.36 -0.55 8.40 8.50 1oxnD1 ALA 80 HA -0.14 0.03 0.50 -0.75 4.34 3.97 1oxnD1 ALA 80 HB3 -0.05 0.01 -0.05 -0.04 1.41 1.27 1oxnD1 PHE 81 H 0.17 0.47 -0.21 -0.55 8.34 8.22 1oxnD1 PHE 81 HA -0.03 0.16 0.76 -0.75 4.62 4.76 1oxnD1 PHE 81 HB2 0.17 0.07 -0.18 -0.04 3.15 3.17 1oxnD1 PHE 81 HB3 0.17 -0.06 0.17 -0.04 3.06 3.30 1oxnD1 PHE 81 HD2 -0.16 -0.06 -0.16 -0.04 7.28 6.86 1oxnD1 PHE 81 HE2 -0.27 0.01 -0.06 -0.04 7.38 7.03 1oxnD1 PHE 81 HZ -0.18 0.03 -0.05 -0.04 7.32 7.08 1oxnD1 PRO 82 HA 0.18 0.06 0.29 -0.51 4.44 4.46 1oxnD1 PRO 82 HB2 0.08 -0.01 0.03 -0.04 2.28 2.34 1oxnD1 PRO 82 HB3 0.07 0.03 0.07 -0.04 2.02 2.15 1oxnD1 PRO 82 HG2 0.02 0.03 0.03 -0.04 2.03 2.07 1oxnD1 PRO 82 HG3 0.02 0.15 0.01 -0.04 2.03 2.17 1oxnD1 PRO 82 HD2 0.09 0.06 0.10 -0.04 3.68 3.88 1oxnD1 PRO 82 HD3 0.04 0.41 -0.45 -0.04 3.65 3.61 1oxnD1 GLY 83 H 0.30 0.16 -0.25 -0.55 8.43 8.10 1oxnD1 GLY 83 HA2 -0.02 0.07 0.33 -0.51 4.01 3.88 1oxnD1 GLY 83 HA3 0.05 0.06 0.27 -0.51 4.01 3.88 1oxnD1 MET 84 H -0.36 0.34 -0.36 -0.55 8.47 7.54 1oxnD1 MET 84 HA -0.44 0.09 0.61 -0.75 4.52 4.03 1oxnD1 MET 84 HB2 -0.79 0.11 0.08 -0.04 2.15 1.50 1oxnD1 MET 84 HB3 -0.32 -0.00 0.10 -0.04 2.03 1.77 1oxnD1 MET 84 HG2 -2.07 -0.06 -0.11 -0.04 2.63 0.35 1oxnD1 MET 84 HG3 -1.90 0.03 -0.05 -0.04 2.56 0.60 1oxnD1 MET 84 HE3 -0.32 0.03 -0.08 -0.04 2.10 1.69 1oxnD1 GLY 85 H -0.29 0.47 -0.51 -0.55 8.43 7.55 1oxnD1 GLY 85 HA2 -2.18 0.01 0.48 -0.51 4.01 1.82 1oxnD1 GLY 85 HA3 -0.45 0.07 0.28 -0.51 4.01 3.39 1oxnD1 SER 86 H -0.29 0.27 -0.26 -0.55 8.46 7.63 1oxnD1 SER 86 HA -0.16 0.09 0.69 -0.75 4.49 4.35 1oxnD1 SER 86 HB2 -0.11 0.09 0.11 -0.04 3.95 4.00 1oxnD1 SER 86 HB3 -0.15 0.15 0.20 -0.04 3.93 4.08 1oxnD1 GLU 87 H -0.11 0.23 0.18 -0.55 8.60 8.35 1oxnD1 GLU 87 HA -0.10 0.22 0.46 -0.75 4.29 4.11 1oxnD1 GLU 87 HB2 -0.02 0.12 0.13 -0.04 2.09 2.28 1oxnD1 GLU 87 HB3 -0.03 -0.07 0.09 -0.04 1.99 1.94 1oxnD1 GLU 87 HG2 -0.03 -0.07 -0.21 -0.04 2.34 1.98 1oxnD1 GLU 87 HG3 -0.03 0.11 -0.18 -0.04 2.34 2.20 1oxnD1 GLU 88 H -0.06 0.09 -0.12 -0.55 8.60 7.97 1oxnD1 GLU 88 HA -0.03 0.08 0.37 -0.75 4.29 3.96 1oxnD1 GLU 88 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.09 1oxnD1 GLU 88 HB3 -0.04 0.05 -0.04 -0.04 1.99 1.92 1oxnD1 GLU 88 HG2 -0.02 0.03 0.00 -0.04 2.34 2.31 1oxnD1 GLU 88 HG3 -0.02 0.00 0.04 -0.04 2.34 2.32 1oxnD1 LEU 89 H -0.09 0.08 -0.33 -0.55 8.37 7.49 1oxnD1 LEU 89 HA -0.05 0.05 0.42 -0.75 4.35 4.02 1oxnD1 LEU 89 HB2 -0.16 0.14 0.13 -0.04 1.64 1.70 1oxnD1 LEU 89 HB3 -0.14 0.01 -0.00 -0.04 1.64 1.47 1oxnD1 LEU 89 HG -0.08 -0.12 0.03 -0.04 1.64 1.43 1oxnD1 LEU 89 HD13 -0.09 0.04 0.06 -0.04 0.93 0.90 1oxnD1 LEU 89 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.76 1oxnD1 ARG 90 H -0.09 0.52 -0.14 -0.55 8.46 8.19 1oxnD1 ARG 90 HA 0.03 -0.02 0.49 -0.75 4.34 4.09 1oxnD1 ARG 90 HB2 -0.00 0.03 0.18 -0.04 1.90 2.06 1oxnD1 ARG 90 HB3 0.16 0.19 0.04 -0.04 1.80 2.16 1oxnD1 ARG 90 HG2 -0.04 -0.17 -0.00 -0.04 1.67 1.41 1oxnD1 ARG 90 HG3 -0.20 0.24 -0.04 -0.04 1.67 1.64 1oxnD1 ARG 90 HD2 0.14 -0.04 -0.68 -0.04 3.22 2.60 1oxnD1 ARG 90 HD3 -0.09 0.08 -0.06 -0.04 3.22 3.12 1oxnD1 LEU 91 H 0.03 0.68 -0.12 -0.55 8.37 8.41 1oxnD1 LEU 91 HA 0.13 0.00 0.32 -0.75 4.35 4.05 1oxnD1 LEU 91 HB2 -0.02 0.17 0.11 -0.04 1.64 1.85 1oxnD1 LEU 91 HB3 0.01 0.04 -0.02 -0.04 1.64 1.63 1oxnD1 LEU 91 HG -0.11 0.00 -0.05 -0.04 1.64 1.44 1oxnD1 LEU 91 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1oxnD1 LEU 91 HD23 -0.18 -0.02 -0.14 -0.04 0.89 0.51 1oxnD1 ALA 92 H 0.05 0.51 -0.14 -0.55 8.40 8.27 1oxnD1 ALA 92 HA 0.10 -0.01 0.42 -0.75 4.34 4.09 1oxnD1 ALA 92 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1oxnD1 SER 93 H 0.11 0.44 -0.42 -0.55 8.46 8.05 1oxnD1 SER 93 HA 0.19 0.02 0.42 -0.75 4.49 4.36 1oxnD1 SER 93 HB2 0.04 0.09 0.18 -0.04 3.95 4.22 1oxnD1 SER 93 HB3 0.02 0.05 0.18 -0.04 3.93 4.14 1oxnD1 PHE 94 H 0.31 0.59 -0.51 -0.55 8.34 8.18 1oxnD1 PHE 94 HA 0.10 0.08 0.57 -0.75 4.62 4.62 1oxnD1 PHE 94 HB2 -0.15 0.22 0.14 -0.04 3.15 3.31 1oxnD1 PHE 94 HB3 -0.30 -0.08 0.19 -0.04 3.06 2.82 1oxnD1 PHE 94 HD2 -0.74 0.11 0.06 -0.04 7.28 6.67 1oxnD1 PHE 94 HE2 -0.70 0.14 -0.17 -0.04 7.38 6.61 1oxnD1 PHE 94 HZ -0.28 -0.02 -0.49 -0.04 7.32 6.49 1oxnD1 TYR 95 H 0.40 0.43 -0.37 -0.55 8.29 8.20 1oxnD1 TYR 95 HA 0.10 0.02 0.32 -0.75 4.56 4.25 1oxnD1 TYR 95 HB2 0.06 -0.05 0.09 -0.04 3.06 3.12 1oxnD1 TYR 95 HB3 0.06 0.12 0.16 -0.04 2.98 3.29 1oxnD1 TYR 95 HD2 0.06 0.12 -0.05 -0.04 7.15 7.24 1oxnD1 TYR 95 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.82 1oxnD1 ASP 96 H -0.53 0.13 -0.43 -0.55 8.40 7.02 1oxnD1 ASP 96 HA -0.09 0.16 0.62 -0.75 4.63 4.57 1oxnD1 ASP 96 HB2 -0.18 -0.02 0.13 -0.04 2.71 2.61 1oxnD1 ASP 96 HB3 -0.65 -0.02 0.00 -0.04 2.70 1.99 1oxnD1 TRP 97 H 0.23 0.59 -0.38 -0.55 7.97 7.86 1oxnD1 TRP 97 HA -0.36 0.03 0.44 -0.75 4.62 3.98 1oxnD1 TRP 97 HB2 0.01 0.10 0.19 -0.04 3.23 3.49 1oxnD1 TRP 97 HB3 -0.04 -0.01 0.04 -0.04 3.23 3.17 1oxnD1 TRP 97 HD1 -0.08 -0.02 -0.08 -0.04 7.22 7.00 1oxnD1 TRP 97 HE1 -0.13 0.11 -0.04 -0.04 10.20 10.10 1oxnD1 TRP 97 HE3 -0.98 0.01 0.02 -0.04 7.59 6.60 1oxnD1 TRP 97 HZ2 -0.25 -0.09 0.02 -0.04 7.44 7.08 1oxnD1 TRP 97 HZ3 -0.11 0.04 -0.24 -0.04 7.13 6.78 1oxnD1 TRP 97 HH2 -0.17 0.11 -0.02 -0.04 7.19 7.06 1oxnD1 PRO 98 HA -0.16 0.08 0.39 -0.51 4.44 4.24 1oxnD1 PRO 98 HB2 -0.46 -0.12 0.01 -0.04 2.28 1.67 1oxnD1 PRO 98 HB3 -0.23 0.01 0.09 -0.04 2.02 1.84 1oxnD1 PRO 98 HG2 -0.56 -0.12 -0.27 -0.04 2.03 1.04 1oxnD1 PRO 98 HG3 -0.25 0.07 -0.01 -0.04 2.03 1.80 1oxnD1 PRO 98 HD2 -2.10 0.01 0.14 -0.04 3.68 1.70 1oxnD1 PRO 98 HD3 -0.56 0.29 0.22 -0.04 3.65 3.56 1oxnD1 LEU 99 H -0.09 0.15 0.19 -0.55 8.37 8.07 1oxnD1 LEU 99 HA -0.04 0.19 0.54 -0.75 4.35 4.29 1oxnD1 LEU 99 HB2 -0.03 -0.03 0.07 -0.04 1.64 1.60 1oxnD1 LEU 99 HB3 -0.01 0.02 0.13 -0.04 1.64 1.74 1oxnD1 LEU 99 HG -0.02 -0.03 0.12 -0.04 1.64 1.66 1oxnD1 LEU 99 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1oxnD1 LEU 99 HD23 0.02 0.04 -0.04 -0.04 0.89 0.87 1oxnD1 THR 100 H -0.14 -0.04 -0.26 -0.55 8.28 7.29 1oxnD1 THR 100 HA -0.06 0.18 0.64 -0.75 4.39 4.39 1oxnD1 THR 100 HB -0.07 0.02 0.05 -0.04 4.32 4.28 1oxnD1 THR 100 HG23 -0.05 -0.01 -0.01 -0.04 1.22 1.11 1oxnD1 ALA 101 H -0.27 0.29 -0.52 -0.55 8.40 7.35 1oxnD1 ALA 101 HA -0.19 -0.02 0.22 -0.75 4.34 3.59 1oxnD1 ALA 101 HB3 -0.74 0.00 0.06 -0.04 1.41 0.69 1oxnD1 GLU 102 H 0.13 0.02 0.12 -0.55 8.60 8.32 1oxnD1 GLU 102 HA 0.08 0.28 0.84 -0.75 4.29 4.74 1oxnD1 GLU 102 HB2 0.11 0.22 -0.01 -0.04 2.09 2.37 1oxnD1 GLU 102 HB3 0.11 -0.15 -0.13 -0.04 1.99 1.78 1oxnD1 GLU 102 HG2 0.05 -0.04 0.03 -0.04 2.34 2.34 1oxnD1 GLU 102 HG3 0.03 0.25 -0.24 -0.04 2.34 2.34 1oxnD1 VAL 103 H 0.30 0.07 0.00 -0.55 8.24 8.05 1oxnD1 VAL 103 HA 0.05 0.20 0.78 -0.75 4.13 4.41 1oxnD1 VAL 103 HB -0.03 -0.08 -0.03 -0.04 2.12 1.94 1oxnD1 VAL 103 HG13 -0.32 0.02 -0.12 -0.04 0.97 0.51 1oxnD1 VAL 103 HG23 0.31 -0.03 -0.30 -0.04 0.95 0.88 1oxnD1 PRO 104 HA -0.15 0.24 0.42 -0.51 4.44 4.44 1oxnD1 PRO 104 HB2 -0.20 -0.16 0.00 -0.04 2.28 1.88 1oxnD1 PRO 104 HB3 -0.08 0.13 0.06 -0.04 2.02 2.09 1oxnD1 PRO 104 HG2 -0.16 -0.14 0.10 -0.04 2.03 1.80 1oxnD1 PRO 104 HG3 -0.07 0.12 0.07 -0.04 2.03 2.11 1oxnD1 PRO 104 HD2 -0.10 0.11 0.19 -0.04 3.68 3.85 1oxnD1 PRO 104 HD3 -0.02 0.25 0.14 -0.04 3.65 3.97 1oxnD1 PRO 105 HA -2.00 0.09 0.43 -0.51 4.44 2.45 1oxnD1 PRO 105 HB2 -0.48 -0.02 0.06 -0.04 2.28 1.80 1oxnD1 PRO 105 HB3 -0.88 0.10 0.09 -0.04 2.02 1.29 1oxnD1 PRO 105 HG2 -0.27 0.12 0.08 -0.04 2.03 1.92 1oxnD1 PRO 105 HG3 -1.12 0.09 0.12 -0.04 2.03 1.07 1oxnD1 PRO 105 HD2 -0.28 0.08 0.20 -0.04 3.68 3.64 1oxnD1 PRO 105 HD3 -0.55 0.26 0.19 -0.04 3.65 3.52 1oxnD1 GLU 106 H -0.37 0.15 -0.23 -0.55 8.60 7.60 1oxnD1 GLU 106 HA -0.26 0.09 0.24 -0.75 4.29 3.60 1oxnD1 GLU 106 HB2 -0.16 0.04 0.07 -0.04 2.09 1.99 1oxnD1 GLU 106 HB3 -0.16 0.00 0.03 -0.04 1.99 1.82 1oxnD1 GLU 106 HG2 -0.11 -0.00 0.03 -0.04 2.34 2.22 1oxnD1 GLU 106 HG3 -0.08 0.03 -0.01 -0.04 2.34 2.24 1oxnD1 LEU 107 H -0.30 0.17 -0.28 -0.55 8.37 7.41 1oxnD1 LEU 107 HA -0.15 0.06 0.41 -0.75 4.35 3.91 1oxnD1 LEU 107 HB2 -0.20 0.03 0.12 -0.04 1.64 1.54 1oxnD1 LEU 107 HB3 -0.21 0.04 -0.05 -0.04 1.64 1.38 1oxnD1 LEU 107 HG -0.04 -0.03 0.05 -0.04 1.64 1.58 1oxnD1 LEU 107 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.84 1oxnD1 LEU 107 HD23 -0.04 0.02 0.04 -0.04 0.89 0.87 1oxnD1 LEU 108 H -0.58 0.42 -0.19 -0.55 8.37 7.46 1oxnD1 LEU 108 HA -0.30 -0.02 0.34 -0.75 4.35 3.63 1oxnD1 LEU 108 HB2 -1.18 0.07 0.06 -0.04 1.64 0.55 1oxnD1 LEU 108 HB3 -0.37 -0.01 -0.15 -0.04 1.64 1.07 1oxnD1 LEU 108 HG -0.79 -0.02 -0.14 -0.04 1.64 0.65 1oxnD1 LEU 108 HD13 -1.15 -0.01 -0.30 -0.04 0.93 -0.57 1oxnD1 LEU 108 HD23 -1.66 -0.02 -0.13 -0.04 0.89 -0.96 1oxnD1 ALA 109 H -0.49 0.73 -0.11 -0.55 8.40 7.98 1oxnD1 ALA 109 HA 0.05 0.38 0.34 -0.75 4.34 4.35 1oxnD1 ALA 109 HB3 -0.10 -0.00 -0.03 -0.04 1.41 1.24 1oxnD1 ALA 110 H -0.18 0.43 -0.25 -0.55 8.40 7.85 1oxnD1 ALA 110 HA 0.02 0.00 0.50 -0.75 4.34 4.11 1oxnD1 ALA 110 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1oxnD1 ALA 111 H -0.35 0.40 -0.39 -0.55 8.40 7.51 1oxnD1 ALA 111 HA -2.29 0.10 0.49 -0.75 4.34 1.89 1oxnD1 ALA 111 HB3 -0.69 -0.01 -0.03 -0.04 1.41 0.64 1oxnD1 GLY 112 H -0.09 0.42 -0.65 -0.55 8.43 7.56 1oxnD1 GLY 112 HA2 -0.05 0.08 0.24 -0.51 4.01 3.77 1oxnD1 GLY 112 HA3 0.06 -0.03 0.48 -0.51 4.01 4.02 1oxnD1 PHE 113 H -0.06 0.44 -0.12 -0.55 8.34 8.04 1oxnD1 PHE 113 HA -0.03 0.19 0.48 -0.75 4.62 4.52 1oxnD1 PHE 113 HB2 -0.05 -0.02 -0.20 -0.04 3.15 2.84 1oxnD1 PHE 113 HB3 0.00 0.00 -0.20 -0.04 3.06 2.82 1oxnD1 PHE 113 HD2 -0.12 0.02 -0.35 -0.04 7.28 6.79 1oxnD1 PHE 113 HE2 0.07 0.03 -0.15 -0.04 7.38 7.29 1oxnD1 PHE 113 HZ 0.10 -0.03 -0.11 -0.04 7.32 7.24 1oxnD1 PHE 114 H -0.27 0.73 0.37 -0.55 8.34 8.61 1oxnD1 PHE 114 HA -0.03 0.21 0.72 -0.75 4.62 4.76 1oxnD1 PHE 114 HB2 -0.13 0.04 0.12 -0.04 3.15 3.14 1oxnD1 PHE 114 HB3 -0.08 -0.01 0.06 -0.04 3.06 2.98 1oxnD1 PHE 114 HD2 -0.00 0.13 -0.24 -0.04 7.28 7.13 1oxnD1 PHE 114 HE2 0.23 0.00 -0.30 -0.04 7.38 7.27 1oxnD1 PHE 114 HZ 0.44 0.01 -0.15 -0.04 7.32 7.57 1oxnD1 HIS 115 H -0.63 0.18 0.02 -0.55 8.41 7.44 1oxnD1 HIS 115 HA -0.32 0.22 0.68 -0.75 4.63 4.46 1oxnD1 HIS 115 HB2 -1.58 -0.05 -0.08 -0.04 3.26 1.51 1oxnD1 HIS 115 HB3 -0.42 0.27 -0.08 -0.04 3.20 2.93 1oxnD1 HIS 115 HD2 0.19 0.50 0.07 -0.04 6.97 7.69 1oxnD1 HIS 115 HE1 -0.02 0.20 -0.27 -0.04 7.75 7.61 1oxnD1 THR 116 H -0.03 0.54 0.23 -0.55 8.28 8.47 1oxnD1 THR 116 HA 0.16 0.13 0.52 -0.75 4.39 4.44 1oxnD1 THR 116 HB 0.14 0.00 0.04 -0.04 4.32 4.46 1oxnD1 THR 116 HG23 -0.05 0.02 -0.19 -0.04 1.22 0.96 1oxnD1 GLY 117 H -1.33 0.10 -0.16 -0.55 8.43 6.49 1oxnD1 GLY 117 HA2 -0.71 0.05 0.20 -0.51 4.01 3.04 1oxnD1 GLY 117 HA3 -0.40 0.17 0.68 -0.51 4.01 3.96 1oxnD1 HIS 118 H -0.21 0.06 -0.10 -0.55 8.41 7.62 1oxnD1 HIS 118 HA -0.04 0.17 0.92 -0.75 4.63 4.92 1oxnD1 HIS 118 HB2 -0.04 -0.04 0.04 -0.04 3.26 3.19 1oxnD1 HIS 118 HB3 -0.03 -0.01 -0.01 -0.04 3.20 3.12 1oxnD1 HIS 118 HD2 -0.05 0.04 -0.32 -0.04 6.97 6.60 1oxnD1 HIS 118 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.63 1oxnD1 GLN 119 H 0.03 0.20 0.11 -0.55 8.47 8.26 1oxnD1 GLN 119 HA -0.05 0.06 0.36 -0.75 4.36 3.98 1oxnD1 GLN 119 HB2 0.03 0.11 -0.11 -0.04 2.15 2.14 1oxnD1 GLN 119 HB3 -0.04 -0.14 0.25 -0.04 2.02 2.05 1oxnD1 GLN 119 HG2 -0.02 0.03 0.02 -0.04 2.40 2.39 1oxnD1 GLN 119 HG3 -0.02 0.04 0.08 -0.04 2.39 2.45 1oxnD1 GLN 119 HE21 0.10 0.06 0.00 -0.04 6.97 7.10 1oxnD1 GLN 119 HE22 0.03 0.04 0.07 -0.04 7.69 7.79 1oxnD1 ASP 120 H -0.04 0.07 0.20 -0.55 8.40 8.08 1oxnD1 ASP 120 HA -0.50 0.30 0.96 -0.75 4.63 4.65 1oxnD1 ASP 120 HB2 -0.58 0.05 0.21 -0.04 2.71 2.34 1oxnD1 ASP 120 HB3 -0.63 0.01 0.06 -0.04 2.70 2.10 1oxnD1 LYS 121 H 0.22 0.50 -0.19 -0.55 8.42 8.39 1oxnD1 LYS 121 HA 0.20 0.19 0.71 -0.75 4.32 4.67 1oxnD1 LYS 121 HB2 0.12 0.02 0.17 -0.04 1.87 2.14 1oxnD1 LYS 121 HB3 0.04 0.04 -0.01 -0.04 1.79 1.82 1oxnD1 LYS 121 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.38 1oxnD1 LYS 121 HG3 0.06 -0.12 0.04 -0.04 1.46 1.40 1oxnD1 LYS 121 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 1oxnD1 LYS 121 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.59 1oxnD1 LYS 121 HE2 -0.02 -0.04 -0.06 -0.04 2.99 2.84 1oxnD1 LYS 121 HE3 0.02 -0.05 -0.10 -0.04 2.99 2.81 1oxnD1 VAL 122 H 0.18 0.75 0.47 -0.55 8.24 9.09 1oxnD1 VAL 122 HA -0.05 0.21 1.02 -0.75 4.13 4.56 1oxnD1 VAL 122 HB 0.07 0.01 -0.07 -0.04 2.12 2.09 1oxnD1 VAL 122 HG13 0.17 -0.00 -0.38 -0.04 0.97 0.72 1oxnD1 VAL 122 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.81 1oxnD1 ARG 123 H -0.66 0.60 0.30 -0.55 8.46 8.14 1oxnD1 ARG 123 HA -0.19 0.44 0.67 -0.75 4.34 4.51 1oxnD1 ARG 123 HB2 -1.05 -0.04 -0.07 -0.04 1.90 0.70 1oxnD1 ARG 123 HB3 -0.60 0.04 -0.16 -0.04 1.80 1.04 1oxnD1 ARG 123 HG2 -0.38 0.06 -0.12 -0.04 1.67 1.20 1oxnD1 ARG 123 HG3 -0.37 -0.10 -0.33 -0.04 1.67 0.83 1oxnD1 ARG 123 HD2 -1.12 -0.05 -0.09 -0.04 3.22 1.92 1oxnD1 ARG 123 HD3 -1.52 0.22 -0.04 -0.04 3.22 1.84 1oxnD1 CYS 124 H -0.10 0.38 0.03 -0.55 8.50 8.26 1oxnD1 CYS 124 HA -0.14 0.35 0.50 -0.75 4.58 4.53 1oxnD1 CYS 124 HB2 -0.54 0.17 0.05 -0.04 2.97 2.61 1oxnD1 CYS 124 HB3 -0.11 -0.24 0.16 -0.04 2.97 2.73 1oxnD1 PHE 125 H 0.37 0.74 0.30 -0.55 8.34 9.20 1oxnD1 PHE 125 HA 0.46 0.08 0.36 -0.75 4.62 4.77 1oxnD1 PHE 125 HB2 -0.06 0.04 -0.07 -0.04 3.15 3.02 1oxnD1 PHE 125 HB3 0.03 0.18 0.05 -0.04 3.06 3.28 1oxnD1 PHE 125 HD2 -0.15 0.12 -0.12 -0.04 7.28 7.09 1oxnD1 PHE 125 HE2 -1.02 0.01 -0.02 -0.04 7.38 6.30 1oxnD1 PHE 125 HZ -0.14 0.01 0.01 -0.04 7.32 7.16 1oxnD1 PHE 126 H -0.59 0.07 -0.19 -0.55 8.34 7.08 1oxnD1 PHE 126 HA -0.39 0.10 0.68 -0.75 4.62 4.26 1oxnD1 PHE 126 HB2 -1.17 0.09 0.09 -0.04 3.15 2.11 1oxnD1 PHE 126 HB3 -0.20 -0.13 0.14 -0.04 3.06 2.83 1oxnD1 PHE 126 HD2 -0.10 0.02 -0.15 -0.04 7.28 7.01 1oxnD1 PHE 126 HE2 0.08 0.11 -0.07 -0.04 7.38 7.46 1oxnD1 PHE 126 HZ 0.06 0.21 -0.14 -0.04 7.32 7.40 1oxnD1 CYS 127 H 0.16 0.05 0.06 -0.55 8.50 8.23 1oxnD1 CYS 127 HA 0.16 0.24 0.58 -0.75 4.58 4.81 1oxnD1 CYS 127 HB2 0.15 0.11 0.12 -0.04 2.97 3.32 1oxnD1 CYS 127 HB3 0.28 -0.10 0.12 -0.04 2.97 3.22 1oxnD1 TYR 128 H 0.12 0.15 -0.38 -0.55 8.29 7.63 1oxnD1 TYR 128 HA 0.03 0.26 0.24 -0.75 4.56 4.34 1oxnD1 TYR 128 HB2 0.01 -0.03 -0.36 -0.04 3.06 2.65 1oxnD1 TYR 128 HB3 -0.02 0.10 0.14 -0.04 2.98 3.16 1oxnD1 TYR 128 HD2 0.14 0.03 -0.04 -0.04 7.15 7.24 1oxnD1 TYR 128 HE2 0.24 -0.02 -0.06 -0.04 6.85 6.97 1oxnD1 GLY 129 H -0.32 -0.13 -0.47 -0.55 8.43 6.96 1oxnD1 GLY 129 HA2 -0.73 0.11 0.46 -0.51 4.01 3.34 1oxnD1 GLY 129 HA3 -2.24 0.01 0.22 -0.51 4.01 1.49 1oxnD1 GLY 130 H -0.13 0.17 0.22 -0.55 8.43 8.14 1oxnD1 GLY 130 HA2 -0.12 0.41 1.00 -0.51 4.01 4.79 1oxnD1 GLY 130 HA3 -0.12 -0.02 0.35 -0.51 4.01 3.71 1oxnD1 LEU 131 H -0.01 0.56 0.34 -0.55 8.37 8.71 1oxnD1 LEU 131 HA -0.28 0.18 0.88 -0.75 4.35 4.37 1oxnD1 LEU 131 HB2 -0.04 -0.04 -0.05 -0.04 1.64 1.46 1oxnD1 LEU 131 HB3 -0.73 0.03 -0.04 -0.04 1.64 0.85 1oxnD1 LEU 131 HG 0.32 -0.05 -0.49 -0.04 1.64 1.39 1oxnD1 LEU 131 HD13 -0.04 0.01 -0.24 -0.04 0.93 0.62 1oxnD1 LEU 131 HD23 -0.68 0.07 -0.04 -0.04 0.89 0.20 1oxnD1 GLN 132 H -0.41 0.33 0.15 -0.55 8.47 8.00 1oxnD1 GLN 132 HA 0.10 0.28 0.52 -0.75 4.36 4.50 1oxnD1 GLN 132 HB2 -0.01 -0.18 0.04 -0.04 2.15 1.96 1oxnD1 GLN 132 HB3 -0.01 0.06 -0.18 -0.04 2.02 1.86 1oxnD1 GLN 132 HG2 -0.17 0.01 -0.13 -0.04 2.40 2.07 1oxnD1 GLN 132 HG3 -0.14 0.04 -0.27 -0.04 2.39 1.99 1oxnD1 GLN 132 HE21 -0.05 0.01 -0.05 -0.04 6.97 6.84 1oxnD1 GLN 132 HE22 -0.07 -0.01 -0.07 -0.04 7.69 7.50 1oxnD1 SER 133 H 0.00 0.06 0.08 -0.55 8.46 8.06 1oxnD1 SER 133 HA -0.02 0.01 0.31 -0.75 4.49 4.04 1oxnD1 SER 133 HB2 -0.15 0.16 0.11 -0.04 3.95 4.02 1oxnD1 SER 133 HB3 -0.07 0.02 0.11 -0.04 3.93 3.96 1oxnD1 TRP 134 H 0.31 -0.00 -0.07 -0.55 7.97 7.66 1oxnD1 TRP 134 HA 0.03 0.11 0.35 -0.75 4.62 4.36 1oxnD1 TRP 134 HB2 0.14 -0.12 0.07 -0.04 3.23 3.28 1oxnD1 TRP 134 HB3 0.11 0.05 -0.11 -0.04 3.23 3.23 1oxnD1 TRP 134 HD1 0.17 0.01 0.01 -0.04 7.22 7.36 1oxnD1 TRP 134 HE1 -0.02 0.15 -0.20 -0.04 10.20 10.09 1oxnD1 TRP 134 HE3 0.04 0.02 -0.14 -0.04 7.59 7.47 1oxnD1 TRP 134 HZ2 -0.77 0.01 -0.16 -0.04 7.44 6.48 1oxnD1 TRP 134 HZ3 0.04 -0.07 -0.38 -0.04 7.13 6.68 1oxnD1 TRP 134 HH2 -0.27 0.02 -0.11 -0.04 7.19 6.79 1oxnD1 LYS 135 H 0.19 0.15 0.15 -0.55 8.42 8.37 1oxnD1 LYS 135 HA 0.11 0.16 0.84 -0.75 4.32 4.68 1oxnD1 LYS 135 HB2 0.07 -0.02 0.06 -0.04 1.87 1.95 1oxnD1 LYS 135 HB3 0.07 0.05 0.03 -0.04 1.79 1.90 1oxnD1 LYS 135 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 1oxnD1 LYS 135 HG3 0.03 0.06 -0.31 -0.04 1.46 1.20 1oxnD1 LYS 135 HD2 -0.00 0.05 0.02 -0.04 1.69 1.72 1oxnD1 LYS 135 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.64 1oxnD1 LYS 135 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.93 1oxnD1 LYS 135 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1oxnD1 ARG 136 H 0.08 0.13 0.13 -0.55 8.46 8.25 1oxnD1 ARG 136 HA 0.10 0.22 0.42 -0.75 4.34 4.31 1oxnD1 ARG 136 HB2 0.06 0.04 0.17 -0.04 1.90 2.13 1oxnD1 ARG 136 HB3 0.05 -0.03 0.15 -0.04 1.80 1.93 1oxnD1 ARG 136 HG2 0.05 0.02 -0.19 -0.04 1.67 1.51 1oxnD1 ARG 136 HG3 0.05 0.04 0.08 -0.04 1.67 1.80 1oxnD1 ARG 136 HD2 0.03 0.02 0.02 -0.04 3.22 3.25 1oxnD1 ARG 136 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 1oxnD1 GLY 137 H 0.09 0.18 0.21 -0.55 8.43 8.36 1oxnD1 GLY 137 HA2 0.08 -0.02 0.34 -0.51 4.01 3.90 1oxnD1 GLY 137 HA3 0.08 0.10 0.54 -0.51 4.01 4.22 1oxnD1 ASP 138 H 0.17 0.63 -0.32 -0.55 8.40 8.34 1oxnD1 ASP 138 HA 0.18 0.02 0.46 -0.75 4.63 4.53 1oxnD1 ASP 138 HB2 0.43 0.09 0.10 -0.04 2.71 3.28 1oxnD1 ASP 138 HB3 0.52 -0.05 -0.15 -0.04 2.70 2.98 1oxnD1 ASP 139 H 0.23 0.16 0.16 -0.55 8.40 8.40 1oxnD1 ASP 139 HA 0.19 0.24 0.84 -0.75 4.63 5.14 1oxnD1 ASP 139 HB2 0.18 0.16 0.07 -0.04 2.71 3.08 1oxnD1 ASP 139 HB3 0.24 -0.03 0.20 -0.04 2.70 3.07 1oxnD1 PRO 140 HA 0.60 0.06 0.27 -0.51 4.44 4.86 1oxnD1 PRO 140 HB2 -0.12 0.08 0.00 -0.04 2.28 2.20 1oxnD1 PRO 140 HB3 0.01 0.06 -0.02 -0.04 2.02 2.02 1oxnD1 PRO 140 HG2 -0.24 -0.03 -0.33 -0.04 2.03 1.39 1oxnD1 PRO 140 HG3 -0.41 0.05 -0.12 -0.04 2.03 1.51 1oxnD1 PRO 140 HD2 0.05 0.07 0.14 -0.04 3.68 3.91 1oxnD1 PRO 140 HD3 0.08 0.45 0.20 -0.04 3.65 4.34 1oxnD1 TRP 141 H 0.28 0.14 -0.16 -0.55 7.97 7.69 1oxnD1 TRP 141 HA 0.35 0.12 0.43 -0.75 4.62 4.77 1oxnD1 TRP 141 HB2 0.13 -0.05 0.06 -0.04 3.23 3.33 1oxnD1 TRP 141 HB3 0.01 0.06 -0.06 -0.04 3.23 3.20 1oxnD1 TRP 141 HD1 -0.01 -0.02 -0.01 -0.04 7.22 7.14 1oxnD1 TRP 141 HE1 -0.03 0.01 -0.09 -0.04 10.20 10.06 1oxnD1 TRP 141 HE3 0.06 -0.06 0.07 -0.04 7.59 7.63 1oxnD1 TRP 141 HZ2 -0.02 0.09 -0.02 -0.04 7.44 7.45 1oxnD1 TRP 141 HZ3 -0.30 -0.10 -0.02 -0.04 7.13 6.67 1oxnD1 TRP 141 HH2 -0.57 0.01 -0.06 -0.04 7.19 6.52 1oxnD1 THR 142 H 0.52 0.10 -0.24 -0.55 8.28 8.12 1oxnD1 THR 142 HA 0.34 0.07 0.36 -0.75 4.39 4.41 1oxnD1 THR 142 HB 0.27 0.08 0.16 -0.04 4.32 4.78 1oxnD1 THR 142 HG23 0.04 0.02 -0.04 -0.04 1.22 1.20 1oxnD1 GLU 143 H 0.40 0.55 -0.08 -0.55 8.60 8.92 1oxnD1 GLU 143 HA 0.20 0.08 0.43 -0.75 4.29 4.24 1oxnD1 GLU 143 HB2 0.52 0.07 0.03 -0.04 2.09 2.67 1oxnD1 GLU 143 HB3 0.20 -0.01 -0.08 -0.04 1.99 2.06 1oxnD1 GLU 143 HG2 0.32 0.06 -0.10 -0.04 2.34 2.58 1oxnD1 GLU 143 HG3 -0.03 -0.04 -0.13 -0.04 2.34 2.10 1oxnD1 HIS 144 H 0.69 0.63 -0.19 -0.55 8.41 9.00 1oxnD1 HIS 144 HA 0.75 -0.04 0.37 -0.75 4.63 4.96 1oxnD1 HIS 144 HB2 0.63 0.19 0.16 -0.04 3.26 4.20 1oxnD1 HIS 144 HB3 0.60 0.12 0.12 -0.04 3.20 3.99 1oxnD1 HIS 144 HD2 0.65 0.00 0.08 -0.04 6.97 7.65 1oxnD1 HIS 144 HE1 0.03 -0.07 0.08 -0.04 7.75 7.74 1oxnD1 ALA 145 H 0.44 0.43 -0.27 -0.55 8.40 8.47 1oxnD1 ALA 145 HA 0.20 0.00 0.27 -0.75 4.34 4.06 1oxnD1 ALA 145 HB3 0.10 0.00 0.03 -0.04 1.41 1.50 1oxnD1 LYS 146 H -0.00 0.57 -0.10 -0.55 8.42 8.34 1oxnD1 LYS 146 HA -0.31 0.08 0.28 -0.75 4.32 3.62 1oxnD1 LYS 146 HB2 -0.26 0.04 0.10 -0.04 1.87 1.71 1oxnD1 LYS 146 HB3 -0.63 -0.00 0.12 -0.04 1.79 1.23 1oxnD1 LYS 146 HG2 -1.16 -0.03 -0.08 -0.04 1.46 0.16 1oxnD1 LYS 146 HG3 -0.47 0.18 0.01 -0.04 1.46 1.14 1oxnD1 LYS 146 HD2 -0.29 -0.04 -0.01 -0.04 1.69 1.31 1oxnD1 LYS 146 HD3 -0.63 -0.08 -0.03 -0.04 1.68 0.90 1oxnD1 LYS 146 HE2 -1.25 -0.03 -0.03 -0.04 2.99 1.63 1oxnD1 LYS 146 HE3 -0.43 0.15 0.01 -0.04 2.99 2.68 1oxnD1 TRP 147 H -0.10 0.32 -0.36 -0.55 7.97 7.29 1oxnD1 TRP 147 HA -0.29 0.17 0.64 -0.75 4.62 4.39 1oxnD1 TRP 147 HB2 -1.31 0.04 0.02 -0.04 3.23 1.94 1oxnD1 TRP 147 HB3 -1.26 -0.08 -0.02 -0.04 3.23 1.83 1oxnD1 TRP 147 HD1 -0.21 0.12 0.00 -0.04 7.22 7.09 1oxnD1 TRP 147 HE1 -0.19 -0.06 -0.02 -0.04 10.20 9.88 1oxnD1 TRP 147 HE3 -0.16 0.00 0.05 -0.04 7.59 7.44 1oxnD1 TRP 147 HZ2 -0.11 -0.03 -0.01 -0.04 7.44 7.24 1oxnD1 TRP 147 HZ3 -0.06 -0.03 0.01 -0.04 7.13 7.01 1oxnD1 TRP 147 HH2 -0.07 -0.04 -0.00 -0.04 7.19 7.04 1oxnD1 PHE 148 H 0.10 0.55 -0.10 -0.55 8.34 8.34 1oxnD1 PHE 148 HA 0.23 0.16 0.89 -0.75 4.62 5.15 1oxnD1 PHE 148 HB2 0.46 -0.01 0.23 -0.04 3.15 3.80 1oxnD1 PHE 148 HB3 0.28 -0.11 0.13 -0.04 3.06 3.32 1oxnD1 PHE 148 HD2 0.33 0.07 -0.04 -0.04 7.28 7.59 1oxnD1 PHE 148 HE2 0.18 0.04 -0.16 -0.04 7.38 7.40 1oxnD1 PHE 148 HZ -0.05 0.19 -0.30 -0.04 7.32 7.13 1oxnD1 PRO 149 HA 0.12 0.07 0.30 -0.51 4.44 4.43 1oxnD1 PRO 149 HB2 0.05 -0.05 -0.06 -0.04 2.28 2.18 1oxnD1 PRO 149 HB3 0.01 0.17 0.06 -0.04 2.02 2.23 1oxnD1 PRO 149 HG2 0.08 -0.08 0.01 -0.04 2.03 2.01 1oxnD1 PRO 149 HG3 0.02 0.11 -0.01 -0.04 2.03 2.11 1oxnD1 PRO 149 HD2 0.17 0.13 -0.06 -0.04 3.68 3.88 1oxnD1 PRO 149 HD3 0.04 0.29 -0.47 -0.04 3.65 3.47 1oxnD1 SER 150 H 0.18 0.11 -0.36 -0.55 8.46 7.85 1oxnD1 SER 150 HA 0.08 0.17 0.54 -0.75 4.49 4.53 1oxnD1 SER 150 HB2 0.10 -0.02 0.10 -0.04 3.95 4.08 1oxnD1 SER 150 HB3 0.10 0.03 0.00 -0.04 3.93 4.01 1oxnD1 CYS 151 H 0.21 0.54 -0.29 -0.55 8.50 8.41 1oxnD1 CYS 151 HA 0.19 0.01 0.43 -0.75 4.58 4.46 1oxnD1 CYS 151 HB2 0.36 0.07 0.17 -0.04 2.97 3.53 1oxnD1 CYS 151 HB3 0.18 0.17 0.16 -0.04 2.97 3.44 1oxnD1 GLN 152 H -0.13 0.19 0.20 -0.55 8.47 8.18 1oxnD1 GLN 152 HA -0.14 0.12 0.30 -0.75 4.36 3.88 1oxnD1 GLN 152 HB2 -0.84 0.00 0.07 -0.04 2.15 1.35 1oxnD1 GLN 152 HB3 -0.27 0.01 0.03 -0.04 2.02 1.75 1oxnD1 GLN 152 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.34 1oxnD1 GLN 152 HG3 0.04 0.14 0.08 -0.04 2.39 2.61 1oxnD1 GLN 152 HE21 0.24 0.39 -0.19 -0.04 6.97 7.37 1oxnD1 GLN 152 HE22 0.27 -0.06 -0.02 -0.04 7.69 7.83 1oxnD1 PHE 153 H -0.57 0.01 -0.13 -0.55 8.34 7.10 1oxnD1 PHE 153 HA -0.23 0.16 0.53 -0.75 4.62 4.33 1oxnD1 PHE 153 HB2 -0.29 0.03 0.08 -0.04 3.15 2.93 1oxnD1 PHE 153 HB3 -0.16 -0.13 0.08 -0.04 3.06 2.81 1oxnD1 PHE 153 HD2 0.24 -0.02 -0.06 -0.04 7.28 7.40 1oxnD1 PHE 153 HE2 0.20 0.04 -0.27 -0.04 7.38 7.30 1oxnD1 PHE 153 HZ 0.31 0.14 -0.01 -0.04 7.32 7.72 1oxnD1 LEU 154 H -0.03 0.00 -0.22 -0.55 8.37 7.57 1oxnD1 LEU 154 HA -0.10 0.07 0.45 -0.75 4.35 4.01 1oxnD1 LEU 154 HB2 -0.53 -0.01 0.04 -0.04 1.64 1.10 1oxnD1 LEU 154 HB3 -0.07 0.12 0.08 -0.04 1.64 1.73 1oxnD1 LEU 154 HG 0.02 0.01 -0.34 -0.04 1.64 1.29 1oxnD1 LEU 154 HD13 0.23 -0.02 -0.07 -0.04 0.93 1.02 1oxnD1 LEU 154 HD23 0.16 0.02 -0.21 -0.04 0.89 0.82 1oxnD1 LEU 155 H -0.11 0.65 -0.16 -0.55 8.37 8.19 1oxnD1 LEU 155 HA -0.09 0.00 0.15 -0.75 4.35 3.66 1oxnD1 LEU 155 HB2 -0.08 0.02 0.05 -0.04 1.64 1.58 1oxnD1 LEU 155 HB3 -0.06 -0.08 -0.08 -0.04 1.64 1.38 1oxnD1 LEU 155 HG -0.00 0.19 -0.09 -0.04 1.64 1.70 1oxnD1 LEU 155 HD13 0.01 0.00 -0.12 -0.04 0.93 0.78 1oxnD1 LEU 155 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.75 1oxnD1 ARG 156 H -0.19 0.65 -0.14 -0.55 8.46 8.23 1oxnD1 ARG 156 HA -0.11 -0.02 0.39 -0.75 4.34 3.85 1oxnD1 ARG 156 HB2 -0.15 0.08 0.21 -0.04 1.90 1.99 1oxnD1 ARG 156 HB3 -0.09 -0.03 -0.01 -0.04 1.80 1.63 1oxnD1 ARG 156 HG2 -0.05 -0.06 0.06 -0.04 1.67 1.58 1oxnD1 ARG 156 HG3 -0.10 0.10 0.10 -0.04 1.67 1.73 1oxnD1 ARG 156 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 1oxnD1 ARG 156 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1oxnD1 SER 157 H -0.41 0.45 -0.28 -0.55 8.46 7.68 1oxnD1 SER 157 HA -0.30 0.03 0.45 -0.75 4.49 3.92 1oxnD1 SER 157 HB2 -0.96 -0.00 0.12 -0.04 3.95 3.07 1oxnD1 SER 157 HB3 -0.50 -0.07 0.06 -0.04 3.93 3.37 1oxnD1 LYS 158 H -0.46 0.72 0.10 -0.55 8.42 8.22 1oxnD1 LYS 158 HA -0.60 0.13 0.66 -0.75 4.32 3.77 1oxnD1 LYS 158 HB2 -0.41 0.10 0.02 -0.04 1.87 1.54 1oxnD1 LYS 158 HB3 -0.86 -0.10 0.05 -0.04 1.79 0.83 1oxnD1 LYS 158 HG2 -1.89 -0.02 -0.11 -0.04 1.46 -0.60 1oxnD1 LYS 158 HG3 -1.34 -0.04 -0.02 -0.04 1.46 0.02 1oxnD1 LYS 158 HD2 -1.89 -0.09 -0.04 -0.04 1.69 -0.37 1oxnD1 LYS 158 HD3 -1.37 -0.02 0.01 -0.04 1.68 0.26 1oxnD1 LYS 158 HE2 -0.74 0.05 -0.03 -0.04 2.99 2.23 1oxnD1 LYS 158 HE3 -1.22 0.02 -0.28 -0.04 2.99 1.47 1oxnD1 GLY 159 H -0.20 0.46 -0.03 -0.55 8.43 8.12 1oxnD1 GLY 159 HA2 -0.08 0.14 0.40 -0.51 4.01 3.96 1oxnD1 GLY 159 HA3 -0.07 0.03 0.53 -0.51 4.01 3.99 1oxnD1 ARG 160 H -0.03 0.19 0.16 -0.55 8.46 8.22 1oxnD1 ARG 160 HA 0.02 0.13 0.47 -0.75 4.34 4.20 1oxnD1 ARG 160 HB2 -0.02 0.03 0.15 -0.04 1.90 2.02 1oxnD1 ARG 160 HB3 -0.02 0.00 0.05 -0.04 1.80 1.79 1oxnD1 ARG 160 HG2 0.02 -0.02 0.01 -0.04 1.67 1.64 1oxnD1 ARG 160 HG3 0.02 0.05 0.05 -0.04 1.67 1.74 1oxnD1 ARG 160 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.12 1oxnD1 ARG 160 HD3 0.00 0.03 -0.01 -0.04 3.22 3.21 1oxnD1 ASP 161 H -0.00 0.10 -0.12 -0.55 8.40 7.84 1oxnD1 ASP 161 HA 0.01 0.08 0.35 -0.75 4.63 4.31 1oxnD1 ASP 161 HB2 0.01 0.02 0.10 -0.04 2.71 2.79 1oxnD1 ASP 161 HB3 0.01 0.05 -0.03 -0.04 2.70 2.69 1oxnD1 PHE 162 H 0.14 0.23 -0.23 -0.55 8.34 7.92 1oxnD1 PHE 162 HA -0.03 0.02 0.36 -0.75 4.62 4.21 1oxnD1 PHE 162 HB2 -0.10 0.04 0.11 -0.04 3.15 3.16 1oxnD1 PHE 162 HB3 -0.11 0.19 -0.04 -0.04 3.06 3.06 1oxnD1 PHE 162 HD2 -0.06 0.02 -0.12 -0.04 7.28 7.08 1oxnD1 PHE 162 HE2 0.08 0.05 -0.15 -0.04 7.38 7.32 1oxnD1 PHE 162 HZ 0.16 -0.14 -0.25 -0.04 7.32 7.04 1oxnD1 VAL 163 H 0.12 0.35 -0.28 -0.55 8.24 7.87 1oxnD1 VAL 163 HA -0.15 0.02 0.30 -0.75 4.13 3.55 1oxnD1 VAL 163 HB 0.05 0.03 0.11 -0.04 2.12 2.26 1oxnD1 VAL 163 HG13 0.03 0.06 -0.03 -0.04 0.97 0.99 1oxnD1 VAL 163 HG23 0.13 0.05 -0.08 -0.04 0.95 1.01 1oxnD1 HIS 164 H 0.08 0.66 -0.09 -0.55 8.41 8.52 1oxnD1 HIS 164 HA -0.06 0.03 0.42 -0.75 4.63 4.27 1oxnD1 HIS 164 HB2 -0.03 0.04 0.11 -0.04 3.26 3.33 1oxnD1 HIS 164 HB3 -0.04 0.06 0.13 -0.04 3.20 3.30 1oxnD1 HIS 164 HD2 -0.02 -0.00 -0.01 -0.04 6.97 6.89 1oxnD1 HIS 164 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.61 1oxnD1 SER 165 H -0.02 0.61 -0.18 -0.55 8.46 8.32 1oxnD1 SER 165 HA -0.06 -0.01 0.37 -0.75 4.49 4.04 1oxnD1 SER 165 HB2 -0.03 -0.08 0.07 -0.04 3.95 3.87 1oxnD1 SER 165 HB3 -0.04 0.21 0.16 -0.04 3.93 4.22 1oxnD1 VAL 166 H -0.32 0.51 -0.15 -0.55 8.24 7.73 1oxnD1 VAL 166 HA -0.25 -0.00 0.49 -0.75 4.13 3.61 1oxnD1 VAL 166 HB -0.35 0.10 0.07 -0.04 2.12 1.89 1oxnD1 VAL 166 HG13 -0.19 0.02 -0.15 -0.04 0.97 0.61 1oxnD1 VAL 166 HG23 -0.71 -0.00 0.02 -0.04 0.95 0.22 1oxnD1 GLN 167 H -0.21 0.55 -0.19 -0.55 8.47 8.08 1oxnD1 GLN 167 HA -0.19 0.11 0.30 -0.75 4.36 3.82 1oxnD1 GLN 167 HB2 -0.22 0.04 0.15 -0.04 2.15 2.08 1oxnD1 GLN 167 HB3 -0.17 -0.10 -0.01 -0.04 2.02 1.70 1oxnD1 GLN 167 HG2 -0.11 0.13 -0.01 -0.04 2.40 2.37 1oxnD1 GLN 167 HG3 -0.08 -0.14 -0.04 -0.04 2.39 2.09 1oxnD1 GLN 167 HE21 -0.19 0.30 0.09 -0.04 6.97 7.12 1oxnD1 GLN 167 HE22 -0.14 0.17 0.01 -0.04 7.69 7.69 1oxnD1 GLU 168 H -0.24 0.32 -0.42 -0.55 8.60 7.71 1oxnD1 GLU 168 HA -0.16 0.05 0.55 -0.75 4.29 3.97 1oxnD1 GLU 168 HB2 -0.22 0.16 0.12 -0.04 2.09 2.12 1oxnD1 GLU 168 HB3 -0.14 -0.06 -0.04 -0.04 1.99 1.71 1oxnD1 GLU 168 HG2 -0.12 -0.05 0.06 -0.04 2.34 2.19 1oxnD1 GLU 168 HG3 -0.33 0.01 -0.02 -0.04 2.34 1.96 1oxnD1 THR 169 H -0.21 0.40 -0.19 -0.55 8.28 7.72 1oxnD1 THR 169 HA -0.41 0.01 0.70 -0.75 4.39 3.94 1oxnD1 THR 169 HB -0.22 -0.09 0.15 -0.04 4.32 4.12 1oxnD1 THR 169 HG23 -0.15 0.05 0.06 -0.04 1.22 1.14 1oxnD1 HIS 170 H -0.37 0.42 -0.55 -0.55 8.41 7.36 1oxnD1 HIS 170 HA -0.15 0.22 0.01 -0.75 4.63 3.95 1oxnD1 HIS 170 HB2 -0.10 -0.04 0.05 -0.04 3.26 3.14 1oxnD1 HIS 170 HB3 -0.09 0.02 0.06 -0.04 3.20 3.15 1oxnD1 HIS 170 HD2 -0.06 0.04 0.06 -0.04 6.97 6.97 1oxnD1 HIS 170 HE1 -0.04 -0.04 -0.04 -0.04 7.75 7.59