============================================================================= 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 -19.117 77.166 10.131 -99.200 -91.000 PHE 24 1.000 -11.149 79.701 20.161 -99.200 -91.000 TYR 25 0.840 -18.999 76.436 25.170 -99.200 -91.000 TRP 27 1.040 -8.370 77.692 24.205 -99.200 -91.000 TRP6 27 1.020 -8.002 76.296 22.328 -99.200 -91.000 PHE 43 1.000 -5.959 79.341 13.192 -99.200 -91.000 PHE 44 1.000 -14.515 77.023 13.067 -99.200 -91.000 HIS 45 0.900 -12.719 74.489 21.382 -99.200 -91.000 HIS 48 0.900 -16.867 69.109 24.002 -99.200 -91.000 PHE 55 1.000 -13.228 83.461 8.223 -99.200 -91.000 PHE 56 1.000 -11.228 82.581 2.449 -99.200 -91.000 TYR 58 0.840 -12.908 72.750 7.995 -99.200 -91.000 TRP 64 1.040 -3.562 75.686 19.065 -99.200 -91.000 TRP6 64 1.020 -2.633 77.364 17.676 -99.200 -91.000 TRP 71 1.040 -2.671 87.358 13.041 -99.200 -91.000 TRP6 71 1.020 -4.161 86.856 11.268 -99.200 -91.000 HIS 74 0.900 -4.556 81.435 9.367 -99.200 -91.000 TRP 77 1.040 1.479 74.372 10.511 -99.200 -91.000 TRP6 77 1.020 2.630 72.399 9.888 -99.200 -91.000 PHE 78 1.000 -3.392 75.479 7.894 -99.200 -91.000 PHE 83 1.000 -9.173 86.207 8.558 -99.200 -91.000 PHE 92 1.000 2.957 87.333 9.488 -99.200 -91.000 HIS 94 0.900 8.868 85.352 0.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oy7A1 ALA 71 HA 0.01 -0.12 0.18 -0.75 4.34 3.66 1oy7A1 ALA 71 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 1oy7A1 GLY 72 H 0.01 -0.01 0.02 -0.55 8.43 7.92 1oy7A1 GLY 72 HA2 0.02 -0.07 0.34 -0.51 4.01 3.79 1oy7A1 GLY 72 HA3 0.02 0.20 0.38 -0.51 4.01 4.10 1oy7A1 ALA 73 H 0.02 0.03 0.14 -0.55 8.40 8.05 1oy7A1 ALA 73 HA 0.02 0.10 0.69 -0.75 4.34 4.39 1oy7A1 ALA 73 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1oy7A1 THR 74 H 0.03 0.14 0.13 -0.55 8.28 8.03 1oy7A1 THR 74 HA 0.04 0.16 0.86 -0.75 4.39 4.69 1oy7A1 THR 74 HB 0.03 -0.02 -0.02 -0.04 4.32 4.27 1oy7A1 THR 74 HG23 0.04 0.03 0.02 -0.04 1.22 1.27 1oy7A1 LEU 75 H 0.05 0.13 0.11 -0.55 8.37 8.12 1oy7A1 LEU 75 HA 0.06 0.01 0.52 -0.75 4.35 4.19 1oy7A1 LEU 75 HB2 0.07 -0.03 0.17 -0.04 1.64 1.81 1oy7A1 LEU 75 HB3 0.10 0.05 -0.02 -0.04 1.64 1.73 1oy7A1 LEU 75 HG 0.14 0.05 0.02 -0.04 1.64 1.81 1oy7A1 LEU 75 HD13 0.09 -0.01 0.02 -0.04 0.93 0.98 1oy7A1 LEU 75 HD23 0.10 0.01 0.04 -0.04 0.89 1.00 1oy7A1 SER 76 H 0.05 0.08 0.19 -0.55 8.46 8.23 1oy7A1 SER 76 HA 0.04 0.08 0.51 -0.75 4.49 4.37 1oy7A1 SER 76 HB2 0.01 0.04 0.12 -0.04 3.95 4.08 1oy7A1 SER 76 HB3 0.00 -0.10 0.08 -0.04 3.93 3.87 1oy7A1 ARG 77 H 0.05 0.09 0.16 -0.55 8.46 8.21 1oy7A1 ARG 77 HA 0.22 0.18 0.53 -0.75 4.34 4.52 1oy7A1 ARG 77 HB2 0.07 -0.02 0.08 -0.04 1.90 1.99 1oy7A1 ARG 77 HB3 0.13 -0.00 0.10 -0.04 1.80 1.98 1oy7A1 ARG 77 HG2 0.11 0.05 -0.09 -0.04 1.67 1.70 1oy7A1 ARG 77 HG3 0.07 0.03 -0.00 -0.04 1.67 1.72 1oy7A1 ARG 77 HD2 0.06 0.01 -0.00 -0.04 3.22 3.24 1oy7A1 ARG 77 HD3 0.06 -0.02 0.01 -0.04 3.22 3.23 1oy7A1 GLY 78 H -0.02 -0.01 -0.13 -0.55 8.43 7.72 1oy7A1 GLY 78 HA2 -0.02 0.11 0.54 -0.51 4.01 4.14 1oy7A1 GLY 78 HA3 -0.06 0.01 0.27 -0.51 4.01 3.71 1oy7A1 PRO 79 HA -1.10 0.05 0.61 -0.51 4.44 3.49 1oy7A1 PRO 79 HB2 0.09 -0.07 -0.14 -0.04 2.28 2.12 1oy7A1 PRO 79 HB3 0.14 0.02 -0.05 -0.04 2.02 2.09 1oy7A1 PRO 79 HG2 0.20 0.01 0.08 -0.04 2.03 2.27 1oy7A1 PRO 79 HG3 0.35 0.04 0.07 -0.04 2.03 2.45 1oy7A1 PRO 79 HD2 0.02 0.04 0.23 -0.04 3.68 3.93 1oy7A1 PRO 79 HD3 0.09 0.32 0.30 -0.04 3.65 4.32 1oy7A1 ALA 80 H -0.28 0.35 0.29 -0.55 8.40 8.21 1oy7A1 ALA 80 HA -0.13 0.04 0.44 -0.75 4.34 3.94 1oy7A1 ALA 80 HB3 -0.03 0.01 -0.13 -0.04 1.41 1.21 1oy7A1 PHE 81 H 0.20 0.47 -0.17 -0.55 8.34 8.28 1oy7A1 PHE 81 HA -0.03 0.16 0.66 -0.75 4.62 4.65 1oy7A1 PHE 81 HB2 0.09 0.08 -0.23 -0.04 3.15 3.05 1oy7A1 PHE 81 HB3 0.14 -0.01 0.12 -0.04 3.06 3.27 1oy7A1 PHE 81 HD2 -0.07 0.00 -0.14 -0.04 7.28 7.03 1oy7A1 PHE 81 HE2 -0.19 0.02 -0.04 -0.04 7.38 7.13 1oy7A1 PHE 81 HZ -0.15 0.03 -0.04 -0.04 7.32 7.11 1oy7A1 PRO 82 HA 0.17 0.06 0.26 -0.51 4.44 4.42 1oy7A1 PRO 82 HB2 0.07 0.00 -0.00 -0.04 2.28 2.31 1oy7A1 PRO 82 HB3 0.08 0.04 0.08 -0.04 2.02 2.17 1oy7A1 PRO 82 HG2 0.05 0.04 0.03 -0.04 2.03 2.10 1oy7A1 PRO 82 HG3 0.05 0.12 0.04 -0.04 2.03 2.20 1oy7A1 PRO 82 HD2 0.15 0.06 0.07 -0.04 3.68 3.93 1oy7A1 PRO 82 HD3 0.08 0.39 -0.30 -0.04 3.65 3.77 1oy7A1 GLY 83 H 0.21 0.14 -0.26 -0.55 8.43 7.98 1oy7A1 GLY 83 HA2 -0.07 0.07 0.39 -0.51 4.01 3.90 1oy7A1 GLY 83 HA3 -0.05 0.06 0.27 -0.51 4.01 3.78 1oy7A1 MET 84 H -0.83 0.29 -0.20 -0.55 8.47 7.18 1oy7A1 MET 84 HA -0.53 0.06 0.50 -0.75 4.52 3.79 1oy7A1 MET 84 HB2 -1.05 0.13 0.08 -0.04 2.15 1.26 1oy7A1 MET 84 HB3 -0.55 0.01 0.10 -0.04 2.03 1.54 1oy7A1 MET 84 HG2 -1.78 -0.06 -0.06 -0.04 2.63 0.69 1oy7A1 MET 84 HG3 -2.16 0.03 -0.03 -0.04 2.56 0.35 1oy7A1 MET 84 HE3 -0.32 0.01 -0.03 -0.04 2.10 1.71 1oy7A1 GLY 85 H -0.35 0.38 -0.76 -0.55 8.43 7.16 1oy7A1 GLY 85 HA2 -1.97 -0.01 0.37 -0.51 4.01 1.89 1oy7A1 GLY 85 HA3 -0.44 0.10 0.27 -0.51 4.01 3.43 1oy7A1 SER 86 H -0.33 0.22 -0.32 -0.55 8.46 7.49 1oy7A1 SER 86 HA -0.18 0.13 0.78 -0.75 4.49 4.47 1oy7A1 SER 86 HB2 -0.11 0.08 0.08 -0.04 3.95 3.95 1oy7A1 SER 86 HB3 -0.16 0.15 0.15 -0.04 3.93 4.03 1oy7A1 GLU 87 H -0.10 0.22 0.17 -0.55 8.60 8.34 1oy7A1 GLU 87 HA -0.09 0.22 0.39 -0.75 4.29 4.05 1oy7A1 GLU 87 HB2 0.01 0.12 0.13 -0.04 2.09 2.30 1oy7A1 GLU 87 HB3 -0.01 -0.09 0.12 -0.04 1.99 1.96 1oy7A1 GLU 87 HG2 -0.01 -0.05 -0.28 -0.04 2.34 1.96 1oy7A1 GLU 87 HG3 -0.01 0.05 -0.19 -0.04 2.34 2.15 1oy7A1 GLU 88 H -0.05 0.10 -0.10 -0.55 8.60 7.99 1oy7A1 GLU 88 HA -0.02 0.08 0.40 -0.75 4.29 4.00 1oy7A1 GLU 88 HB2 -0.03 0.03 0.09 -0.04 2.09 2.14 1oy7A1 GLU 88 HB3 -0.05 -0.05 0.06 -0.04 1.99 1.92 1oy7A1 GLU 88 HG2 -0.03 0.02 -0.08 -0.04 2.34 2.20 1oy7A1 GLU 88 HG3 -0.03 0.01 -0.17 -0.04 2.34 2.11 1oy7A1 LEU 89 H -0.10 0.06 -0.28 -0.55 8.37 7.51 1oy7A1 LEU 89 HA -0.07 0.04 0.49 -0.75 4.35 4.05 1oy7A1 LEU 89 HB2 -0.19 0.13 0.14 -0.04 1.64 1.68 1oy7A1 LEU 89 HB3 -0.17 0.01 0.03 -0.04 1.64 1.47 1oy7A1 LEU 89 HG -0.10 -0.10 0.05 -0.04 1.64 1.45 1oy7A1 LEU 89 HD13 -0.12 0.03 0.06 -0.04 0.93 0.86 1oy7A1 LEU 89 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.75 1oy7A1 ARG 90 H -0.12 0.61 -0.09 -0.55 8.46 8.31 1oy7A1 ARG 90 HA -0.06 -0.04 0.46 -0.75 4.34 3.94 1oy7A1 ARG 90 HB2 -0.02 0.08 0.19 -0.04 1.90 2.10 1oy7A1 ARG 90 HB3 0.11 0.10 0.04 -0.04 1.80 2.01 1oy7A1 ARG 90 HG2 -0.09 -0.16 0.01 -0.04 1.67 1.39 1oy7A1 ARG 90 HG3 -0.22 0.18 -0.10 -0.04 1.67 1.49 1oy7A1 ARG 90 HD2 0.14 0.03 -0.61 -0.04 3.22 2.74 1oy7A1 ARG 90 HD3 -0.05 0.01 -0.10 -0.04 3.22 3.04 1oy7A1 LEU 91 H 0.02 0.52 -0.21 -0.55 8.37 8.15 1oy7A1 LEU 91 HA 0.24 0.00 0.44 -0.75 4.35 4.28 1oy7A1 LEU 91 HB2 0.02 0.13 0.19 -0.04 1.64 1.93 1oy7A1 LEU 91 HB3 0.04 -0.01 -0.06 -0.04 1.64 1.57 1oy7A1 LEU 91 HG -0.02 0.02 -0.04 -0.04 1.64 1.55 1oy7A1 LEU 91 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1oy7A1 LEU 91 HD23 -0.05 -0.02 -0.12 -0.04 0.89 0.66 1oy7A1 ALA 92 H 0.02 0.39 -0.14 -0.55 8.40 8.12 1oy7A1 ALA 92 HA 0.07 0.01 0.40 -0.75 4.34 4.06 1oy7A1 ALA 92 HB3 -0.02 0.04 0.13 -0.04 1.41 1.51 1oy7A1 SER 93 H 0.00 0.36 -0.27 -0.55 8.46 8.01 1oy7A1 SER 93 HA 0.11 0.02 0.39 -0.75 4.49 4.25 1oy7A1 SER 93 HB2 -0.03 0.15 0.20 -0.04 3.95 4.23 1oy7A1 SER 93 HB3 -0.06 0.00 0.16 -0.04 3.93 3.99 1oy7A1 PHE 94 H 0.18 0.49 -0.48 -0.55 8.34 7.98 1oy7A1 PHE 94 HA 0.16 0.10 0.63 -0.75 4.62 4.76 1oy7A1 PHE 94 HB2 -0.08 0.21 0.15 -0.04 3.15 3.39 1oy7A1 PHE 94 HB3 -0.13 -0.07 0.21 -0.04 3.06 3.03 1oy7A1 PHE 94 HD2 -0.45 0.06 0.06 -0.04 7.28 6.91 1oy7A1 PHE 94 HE2 -0.91 0.12 -0.16 -0.04 7.38 6.39 1oy7A1 PHE 94 HZ -0.44 -0.04 -0.44 -0.04 7.32 6.36 1oy7A1 TYR 95 H 0.42 0.48 -0.37 -0.55 8.29 8.27 1oy7A1 TYR 95 HA 0.11 0.01 0.38 -0.75 4.56 4.31 1oy7A1 TYR 95 HB2 0.07 -0.08 0.12 -0.04 3.06 3.12 1oy7A1 TYR 95 HB3 0.07 0.28 0.20 -0.04 2.98 3.48 1oy7A1 TYR 95 HD2 0.06 0.05 -0.05 -0.04 7.15 7.17 1oy7A1 TYR 95 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.79 1oy7A1 ASP 96 H -0.25 0.15 -0.47 -0.55 8.40 7.29 1oy7A1 ASP 96 HA -0.17 0.19 0.79 -0.75 4.63 4.68 1oy7A1 ASP 96 HB2 -0.19 -0.04 0.15 -0.04 2.71 2.60 1oy7A1 ASP 96 HB3 -0.99 -0.04 -0.10 -0.04 2.70 1.53 1oy7A1 TRP 97 H 0.23 0.48 -0.18 -0.55 7.97 7.96 1oy7A1 TRP 97 HA -0.31 0.12 0.56 -0.75 4.62 4.23 1oy7A1 TRP 97 HB2 0.13 -0.08 0.21 -0.04 3.23 3.44 1oy7A1 TRP 97 HB3 -0.03 0.02 0.17 -0.04 3.23 3.35 1oy7A1 TRP 97 HD1 -0.14 -0.01 -0.06 -0.04 7.22 6.96 1oy7A1 TRP 97 HE1 -0.22 0.21 -0.03 -0.04 10.20 10.12 1oy7A1 TRP 97 HE3 -0.97 0.07 -0.00 -0.04 7.59 6.64 1oy7A1 TRP 97 HZ2 -0.39 -0.14 -0.06 -0.04 7.44 6.81 1oy7A1 TRP 97 HZ3 -0.04 0.06 -0.28 -0.04 7.13 6.83 1oy7A1 TRP 97 HH2 -0.12 0.13 -0.06 -0.04 7.19 7.10 1oy7A1 PRO 98 HA -0.16 0.07 0.13 -0.51 4.44 3.98 1oy7A1 PRO 98 HB2 -0.39 -0.21 -0.00 -0.04 2.28 1.64 1oy7A1 PRO 98 HB3 -0.20 -0.03 0.14 -0.04 2.02 1.89 1oy7A1 PRO 98 HG2 -0.41 -0.17 -0.07 -0.04 2.03 1.34 1oy7A1 PRO 98 HG3 -0.19 0.31 0.23 -0.04 2.03 2.33 1oy7A1 PRO 98 HD2 -1.64 -0.06 0.11 -0.04 3.68 2.05 1oy7A1 PRO 98 HD3 -0.52 0.30 0.33 -0.04 3.65 3.72 1oy7A1 LEU 99 H -0.10 0.10 0.16 -0.55 8.37 7.97 1oy7A1 LEU 99 HA -0.06 0.18 0.53 -0.75 4.35 4.25 1oy7A1 LEU 99 HB2 -0.05 -0.08 0.14 -0.04 1.64 1.60 1oy7A1 LEU 99 HB3 -0.04 0.03 0.05 -0.04 1.64 1.64 1oy7A1 LEU 99 HG -0.03 0.07 0.05 -0.04 1.64 1.69 1oy7A1 LEU 99 HD13 -0.03 -0.01 0.05 -0.04 0.93 0.91 1oy7A1 LEU 99 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 1oy7A1 THR 100 H -0.11 -0.00 -0.03 -0.55 8.28 7.59 1oy7A1 THR 100 HA -0.06 0.14 0.50 -0.75 4.39 4.22 1oy7A1 THR 100 HB -0.06 0.02 0.10 -0.04 4.32 4.34 1oy7A1 THR 100 HG23 -0.05 -0.01 0.03 -0.04 1.22 1.15 1oy7A1 ALA 101 H -0.28 0.03 -0.64 -0.55 8.40 6.97 1oy7A1 ALA 101 HA -0.18 -0.01 0.48 -0.75 4.34 3.88 1oy7A1 ALA 101 HB3 -0.81 0.06 -0.03 -0.04 1.41 0.60 1oy7A1 GLU 102 H 0.10 0.02 0.01 -0.55 8.60 8.19 1oy7A1 GLU 102 HA 0.05 0.29 0.57 -0.75 4.29 4.44 1oy7A1 GLU 102 HB2 0.12 -0.05 -0.19 -0.04 2.09 1.93 1oy7A1 GLU 102 HB3 0.07 -0.11 0.04 -0.04 1.99 1.95 1oy7A1 GLU 102 HG2 0.02 0.02 -0.06 -0.04 2.34 2.28 1oy7A1 GLU 102 HG3 0.01 0.23 -0.17 -0.04 2.34 2.37 1oy7A1 VAL 103 H 0.26 0.08 -0.08 -0.55 8.24 7.94 1oy7A1 VAL 103 HA 0.05 0.20 0.78 -0.75 4.13 4.41 1oy7A1 VAL 103 HB -0.05 -0.04 -0.07 -0.04 2.12 1.91 1oy7A1 VAL 103 HG13 -0.20 0.02 -0.11 -0.04 0.97 0.64 1oy7A1 VAL 103 HG23 0.32 -0.03 -0.26 -0.04 0.95 0.94 1oy7A1 PRO 104 HA -0.08 0.27 0.52 -0.51 4.44 4.63 1oy7A1 PRO 104 HB2 -0.12 -0.14 0.04 -0.04 2.28 2.02 1oy7A1 PRO 104 HB3 -0.05 0.13 0.08 -0.04 2.02 2.14 1oy7A1 PRO 104 HG2 -0.11 -0.13 0.15 -0.04 2.03 1.90 1oy7A1 PRO 104 HG3 -0.04 0.10 0.10 -0.04 2.03 2.15 1oy7A1 PRO 104 HD2 -0.07 0.08 0.20 -0.04 3.68 3.85 1oy7A1 PRO 104 HD3 -0.01 0.24 0.20 -0.04 3.65 4.03 1oy7A1 PRO 105 HA -1.53 0.05 0.38 -0.51 4.44 2.83 1oy7A1 PRO 105 HB2 -0.36 0.00 0.05 -0.04 2.28 1.93 1oy7A1 PRO 105 HB3 -0.97 0.07 0.11 -0.04 2.02 1.18 1oy7A1 PRO 105 HG2 -0.12 0.14 0.10 -0.04 2.03 2.11 1oy7A1 PRO 105 HG3 -0.89 0.08 0.11 -0.04 2.03 1.29 1oy7A1 PRO 105 HD2 -0.15 0.07 0.20 -0.04 3.68 3.76 1oy7A1 PRO 105 HD3 -0.08 0.32 0.24 -0.04 3.65 4.09 1oy7A1 GLU 106 H -0.26 0.14 -0.30 -0.55 8.60 7.63 1oy7A1 GLU 106 HA -0.17 0.09 0.36 -0.75 4.29 3.81 1oy7A1 GLU 106 HB2 -0.11 -0.02 0.03 -0.04 2.09 1.95 1oy7A1 GLU 106 HB3 -0.08 0.03 -0.02 -0.04 1.99 1.88 1oy7A1 GLU 106 HG2 -0.06 0.04 0.00 -0.04 2.34 2.28 1oy7A1 GLU 106 HG3 -0.09 0.02 -0.00 -0.04 2.34 2.23 1oy7A1 LEU 107 H -0.22 0.24 -0.14 -0.55 8.37 7.70 1oy7A1 LEU 107 HA -0.13 0.05 0.44 -0.75 4.35 3.96 1oy7A1 LEU 107 HB2 -0.20 0.18 0.13 -0.04 1.64 1.71 1oy7A1 LEU 107 HB3 -0.13 -0.05 0.02 -0.04 1.64 1.44 1oy7A1 LEU 107 HG -0.07 -0.04 0.06 -0.04 1.64 1.55 1oy7A1 LEU 107 HD13 -0.01 0.01 0.06 -0.04 0.93 0.95 1oy7A1 LEU 107 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1oy7A1 LEU 108 H -0.51 0.34 -0.26 -0.55 8.37 7.39 1oy7A1 LEU 108 HA -0.31 -0.03 0.35 -0.75 4.35 3.60 1oy7A1 LEU 108 HB2 -1.19 0.06 0.05 -0.04 1.64 0.52 1oy7A1 LEU 108 HB3 -0.64 0.03 -0.17 -0.04 1.64 0.82 1oy7A1 LEU 108 HG -0.88 -0.01 -0.19 -0.04 1.64 0.52 1oy7A1 LEU 108 HD13 -1.57 0.00 -0.22 -0.04 0.93 -0.89 1oy7A1 LEU 108 HD23 -1.54 -0.02 -0.13 -0.04 0.89 -0.84 1oy7A1 ALA 109 H -0.37 0.80 -0.02 -0.55 8.40 8.26 1oy7A1 ALA 109 HA 0.07 0.37 0.36 -0.75 4.34 4.39 1oy7A1 ALA 109 HB3 -0.01 -0.00 -0.01 -0.04 1.41 1.35 1oy7A1 ALA 110 H -0.15 0.44 -0.31 -0.55 8.40 7.82 1oy7A1 ALA 110 HA 0.03 -0.00 0.43 -0.75 4.34 4.05 1oy7A1 ALA 110 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1oy7A1 ALA 111 H -0.40 0.40 -0.28 -0.55 8.40 7.56 1oy7A1 ALA 111 HA -2.41 0.08 0.48 -0.75 4.34 1.73 1oy7A1 ALA 111 HB3 -0.70 -0.01 -0.01 -0.04 1.41 0.65 1oy7A1 GLY 112 H -0.07 0.43 -0.73 -0.55 8.43 7.51 1oy7A1 GLY 112 HA2 -0.10 0.08 0.24 -0.51 4.01 3.73 1oy7A1 GLY 112 HA3 -0.07 -0.05 0.45 -0.51 4.01 3.83 1oy7A1 PHE 113 H -0.05 0.35 -0.24 -0.55 8.34 7.85 1oy7A1 PHE 113 HA -0.02 0.18 0.56 -0.75 4.62 4.58 1oy7A1 PHE 113 HB2 -0.10 0.01 -0.16 -0.04 3.15 2.85 1oy7A1 PHE 113 HB3 -0.07 -0.01 -0.15 -0.04 3.06 2.79 1oy7A1 PHE 113 HD2 -0.14 0.02 -0.32 -0.04 7.28 6.80 1oy7A1 PHE 113 HE2 0.03 0.03 -0.16 -0.04 7.38 7.24 1oy7A1 PHE 113 HZ 0.02 -0.02 -0.14 -0.04 7.32 7.15 1oy7A1 PHE 114 H -0.22 0.52 0.34 -0.55 8.34 8.42 1oy7A1 PHE 114 HA -0.19 0.20 0.66 -0.75 4.62 4.53 1oy7A1 PHE 114 HB2 -0.18 0.02 0.14 -0.04 3.15 3.08 1oy7A1 PHE 114 HB3 -0.09 0.03 -0.00 -0.04 3.06 2.96 1oy7A1 PHE 114 HD2 -0.01 0.12 -0.19 -0.04 7.28 7.16 1oy7A1 PHE 114 HE2 0.21 -0.03 -0.26 -0.04 7.38 7.27 1oy7A1 PHE 114 HZ 0.50 -0.01 -0.15 -0.04 7.32 7.62 1oy7A1 HIS 115 H -0.61 0.16 0.06 -0.55 8.41 7.47 1oy7A1 HIS 115 HA -0.26 0.17 0.62 -0.75 4.63 4.41 1oy7A1 HIS 115 HB2 -1.44 -0.09 -0.08 -0.04 3.26 1.61 1oy7A1 HIS 115 HB3 -0.54 0.08 -0.13 -0.04 3.20 2.57 1oy7A1 HIS 115 HD2 0.28 0.31 0.01 -0.04 6.97 7.53 1oy7A1 HIS 115 HE1 -0.01 0.04 -0.23 -0.04 7.75 7.51 1oy7A1 THR 116 H -0.01 0.50 0.20 -0.55 8.28 8.42 1oy7A1 THR 116 HA -0.11 0.18 0.80 -0.75 4.39 4.51 1oy7A1 THR 116 HB 0.02 -0.09 0.03 -0.04 4.32 4.24 1oy7A1 THR 116 HG23 0.03 0.02 -0.23 -0.04 1.22 1.00 1oy7A1 GLY 117 H -0.10 0.08 0.09 -0.55 8.43 7.96 1oy7A1 GLY 117 HA2 -0.02 0.02 0.32 -0.51 4.01 3.82 1oy7A1 GLY 117 HA3 -0.01 -0.04 0.45 -0.51 4.01 3.90 1oy7A1 HIS 118 H 0.12 -0.05 0.20 -0.55 8.41 8.13 1oy7A1 HIS 118 HA 0.05 0.36 0.99 -0.75 4.63 5.27 1oy7A1 HIS 118 HB2 0.01 -0.08 0.08 -0.04 3.26 3.22 1oy7A1 HIS 118 HB3 0.01 0.03 0.11 -0.04 3.20 3.31 1oy7A1 HIS 118 HD2 0.01 -0.09 -0.14 -0.04 6.97 6.70 1oy7A1 HIS 118 HE1 0.07 -0.00 -0.02 -0.04 7.75 7.75 1oy7A1 GLN 119 H 0.11 -0.13 0.11 -0.55 8.47 8.02 1oy7A1 GLN 119 HA -0.01 0.19 0.73 -0.75 4.36 4.51 1oy7A1 GLN 119 HB2 0.05 -0.02 0.22 -0.04 2.15 2.36 1oy7A1 GLN 119 HB3 -0.00 -0.27 0.30 -0.04 2.02 2.00 1oy7A1 GLN 119 HG2 -0.01 0.02 0.08 -0.04 2.40 2.45 1oy7A1 GLN 119 HG3 0.00 0.07 0.04 -0.04 2.39 2.46 1oy7A1 GLN 119 HE21 0.03 0.03 0.03 -0.04 6.97 7.01 1oy7A1 GLN 119 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 1oy7A1 ASP 120 H 0.02 0.04 0.14 -0.55 8.40 8.05 1oy7A1 ASP 120 HA -0.29 0.37 0.90 -0.75 4.63 4.85 1oy7A1 ASP 120 HB2 -0.26 0.03 0.16 -0.04 2.71 2.59 1oy7A1 ASP 120 HB3 -0.40 0.04 -0.03 -0.04 2.70 2.27 1oy7A1 LYS 121 H 0.23 0.04 -0.11 -0.55 8.42 8.02 1oy7A1 LYS 121 HA 0.22 0.20 0.71 -0.75 4.32 4.69 1oy7A1 LYS 121 HB2 0.09 0.10 -0.03 -0.04 1.87 1.99 1oy7A1 LYS 121 HB3 0.04 0.07 -0.02 -0.04 1.79 1.84 1oy7A1 LYS 121 HG2 0.06 -0.08 -0.02 -0.04 1.46 1.39 1oy7A1 LYS 121 HG3 0.08 -0.12 0.04 -0.04 1.46 1.42 1oy7A1 LYS 121 HD2 0.02 0.00 -0.06 -0.04 1.69 1.61 1oy7A1 LYS 121 HD3 0.00 0.07 -0.07 -0.04 1.68 1.64 1oy7A1 LYS 121 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 1oy7A1 LYS 121 HE3 0.02 -0.05 0.00 -0.04 2.99 2.92 1oy7A1 VAL 122 H 0.19 0.66 0.42 -0.55 8.24 8.97 1oy7A1 VAL 122 HA -0.06 0.21 0.80 -0.75 4.13 4.33 1oy7A1 VAL 122 HB 0.00 -0.01 -0.02 -0.04 2.12 2.06 1oy7A1 VAL 122 HG13 -0.01 -0.00 -0.35 -0.04 0.97 0.56 1oy7A1 VAL 122 HG23 -0.05 0.01 -0.11 -0.04 0.95 0.76 1oy7A1 ARG 123 H -0.52 0.54 0.28 -0.55 8.46 8.21 1oy7A1 ARG 123 HA -0.18 0.39 0.59 -0.75 4.34 4.38 1oy7A1 ARG 123 HB2 -0.69 -0.03 -0.15 -0.04 1.90 0.99 1oy7A1 ARG 123 HB3 -0.76 0.06 -0.16 -0.04 1.80 0.90 1oy7A1 ARG 123 HG2 -0.32 0.11 -0.76 -0.04 1.67 0.66 1oy7A1 ARG 123 HG3 -0.42 -0.04 -0.27 -0.04 1.67 0.91 1oy7A1 ARG 123 HD2 -0.26 -0.06 -0.13 -0.04 3.22 2.72 1oy7A1 ARG 123 HD3 -0.56 -0.03 -0.11 -0.04 3.22 2.48 1oy7A1 CYS 124 H -0.15 0.39 0.04 -0.55 8.50 8.22 1oy7A1 CYS 124 HA -0.16 0.32 0.61 -0.75 4.58 4.59 1oy7A1 CYS 124 HB2 -0.59 0.18 0.04 -0.04 2.97 2.56 1oy7A1 CYS 124 HB3 -0.18 -0.24 0.18 -0.04 2.97 2.70 1oy7A1 PHE 125 H 0.28 0.74 0.27 -0.55 8.34 9.08 1oy7A1 PHE 125 HA 0.43 0.07 0.28 -0.75 4.62 4.65 1oy7A1 PHE 125 HB2 -0.09 -0.01 -0.11 -0.04 3.15 2.90 1oy7A1 PHE 125 HB3 0.05 0.21 0.06 -0.04 3.06 3.34 1oy7A1 PHE 125 HD2 -0.18 0.10 -0.13 -0.04 7.28 7.03 1oy7A1 PHE 125 HE2 -0.95 0.01 -0.03 -0.04 7.38 6.37 1oy7A1 PHE 125 HZ -0.09 0.01 0.01 -0.04 7.32 7.20 1oy7A1 PHE 126 H -0.50 0.02 -0.31 -0.55 8.34 7.00 1oy7A1 PHE 126 HA -0.33 0.10 0.88 -0.75 4.62 4.52 1oy7A1 PHE 126 HB2 -1.25 0.10 0.03 -0.04 3.15 1.98 1oy7A1 PHE 126 HB3 -0.30 -0.13 0.10 -0.04 3.06 2.69 1oy7A1 PHE 126 HD2 -0.06 0.00 -0.17 -0.04 7.28 7.01 1oy7A1 PHE 126 HE2 0.06 0.10 -0.06 -0.04 7.38 7.44 1oy7A1 PHE 126 HZ 0.05 0.13 -0.15 -0.04 7.32 7.30 1oy7A1 CYS 127 H 0.11 0.02 0.07 -0.55 8.50 8.15 1oy7A1 CYS 127 HA 0.11 0.25 0.69 -0.75 4.58 4.88 1oy7A1 CYS 127 HB2 0.15 0.11 0.12 -0.04 2.97 3.31 1oy7A1 CYS 127 HB3 0.28 -0.11 0.12 -0.04 2.97 3.22 1oy7A1 TYR 128 H 0.07 0.20 -0.19 -0.55 8.29 7.82 1oy7A1 TYR 128 HA -0.03 0.22 0.24 -0.75 4.56 4.23 1oy7A1 TYR 128 HB2 -0.01 -0.03 -0.31 -0.04 3.06 2.67 1oy7A1 TYR 128 HB3 -0.04 0.11 0.12 -0.04 2.98 3.13 1oy7A1 TYR 128 HD2 0.10 0.04 -0.05 -0.04 7.15 7.19 1oy7A1 TYR 128 HE2 0.18 -0.02 -0.07 -0.04 6.85 6.90 1oy7A1 GLY 129 H -0.38 -0.11 -0.39 -0.55 8.43 7.01 1oy7A1 GLY 129 HA2 -0.80 0.12 0.48 -0.51 4.01 3.31 1oy7A1 GLY 129 HA3 -2.22 0.02 0.23 -0.51 4.01 1.53 1oy7A1 GLY 130 H -0.13 0.18 0.21 -0.55 8.43 8.13 1oy7A1 GLY 130 HA2 -0.14 0.33 1.00 -0.51 4.01 4.69 1oy7A1 GLY 130 HA3 -0.15 -0.01 0.35 -0.51 4.01 3.69 1oy7A1 LEU 131 H -0.00 0.50 0.26 -0.55 8.37 8.59 1oy7A1 LEU 131 HA -0.23 0.17 0.93 -0.75 4.35 4.47 1oy7A1 LEU 131 HB2 -0.00 -0.04 -0.06 -0.04 1.64 1.49 1oy7A1 LEU 131 HB3 -0.55 0.05 -0.07 -0.04 1.64 1.03 1oy7A1 LEU 131 HG 0.19 -0.04 -0.55 -0.04 1.64 1.20 1oy7A1 LEU 131 HD13 0.13 0.00 -0.23 -0.04 0.93 0.79 1oy7A1 LEU 131 HD23 -0.73 0.03 -0.03 -0.04 0.89 0.12 1oy7A1 GLN 132 H -0.33 0.27 0.14 -0.55 8.47 8.00 1oy7A1 GLN 132 HA 0.13 0.34 0.59 -0.75 4.36 4.67 1oy7A1 GLN 132 HB2 0.01 -0.19 0.05 -0.04 2.15 1.98 1oy7A1 GLN 132 HB3 0.02 0.03 -0.17 -0.04 2.02 1.86 1oy7A1 GLN 132 HG2 -0.15 0.01 -0.08 -0.04 2.40 2.13 1oy7A1 GLN 132 HG3 -0.11 0.04 -0.21 -0.04 2.39 2.07 1oy7A1 GLN 132 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.88 1oy7A1 GLN 132 HE22 -0.04 -0.03 -0.03 -0.04 7.69 7.55 1oy7A1 SER 133 H -0.01 0.08 0.09 -0.55 8.46 8.07 1oy7A1 SER 133 HA -0.03 0.03 0.32 -0.75 4.49 4.05 1oy7A1 SER 133 HB2 -0.16 0.13 0.17 -0.04 3.95 4.04 1oy7A1 SER 133 HB3 -0.07 0.02 0.13 -0.04 3.93 3.97 1oy7A1 TRP 134 H 0.25 0.02 -0.12 -0.55 7.97 7.57 1oy7A1 TRP 134 HA 0.04 0.10 0.42 -0.75 4.62 4.43 1oy7A1 TRP 134 HB2 0.16 -0.06 0.05 -0.04 3.23 3.35 1oy7A1 TRP 134 HB3 0.14 -0.01 -0.08 -0.04 3.23 3.25 1oy7A1 TRP 134 HD1 0.26 0.09 0.03 -0.04 7.22 7.55 1oy7A1 TRP 134 HE1 -0.02 0.17 -0.20 -0.04 10.20 10.11 1oy7A1 TRP 134 HE3 0.03 -0.00 -0.12 -0.04 7.59 7.46 1oy7A1 TRP 134 HZ2 -0.70 0.00 -0.17 -0.04 7.44 6.54 1oy7A1 TRP 134 HZ3 0.01 -0.07 -0.37 -0.04 7.13 6.66 1oy7A1 TRP 134 HH2 -0.28 0.01 -0.12 -0.04 7.19 6.76 1oy7A1 LYS 135 H 0.27 0.19 0.14 -0.55 8.42 8.46 1oy7A1 LYS 135 HA 0.11 0.16 0.83 -0.75 4.32 4.67 1oy7A1 LYS 135 HB2 0.06 -0.01 0.01 -0.04 1.87 1.89 1oy7A1 LYS 135 HB3 0.06 0.07 -0.03 -0.04 1.79 1.85 1oy7A1 LYS 135 HG2 0.03 -0.01 -0.02 -0.04 1.46 1.42 1oy7A1 LYS 135 HG3 0.03 0.10 -0.45 -0.04 1.46 1.10 1oy7A1 LYS 135 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1oy7A1 LYS 135 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 1oy7A1 LYS 135 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.85 1oy7A1 LYS 135 HE3 -0.03 0.21 -0.03 -0.04 2.99 3.10 1oy7A1 ARG 136 H 0.07 0.16 0.12 -0.55 8.46 8.25 1oy7A1 ARG 136 HA 0.08 0.16 0.38 -0.75 4.34 4.21 1oy7A1 ARG 136 HB2 0.05 -0.02 0.19 -0.04 1.90 2.08 1oy7A1 ARG 136 HB3 0.05 0.01 0.04 -0.04 1.80 1.85 1oy7A1 ARG 136 HG2 0.04 -0.02 0.04 -0.04 1.67 1.68 1oy7A1 ARG 136 HG3 0.05 0.16 0.14 -0.04 1.67 1.97 1oy7A1 ARG 136 HD2 0.03 0.04 0.06 -0.04 3.22 3.31 1oy7A1 ARG 136 HD3 0.03 -0.04 0.05 -0.04 3.22 3.22 1oy7A1 GLY 137 H 0.09 0.18 0.18 -0.55 8.43 8.33 1oy7A1 GLY 137 HA2 0.07 -0.02 0.36 -0.51 4.01 3.92 1oy7A1 GLY 137 HA3 0.07 0.16 0.71 -0.51 4.01 4.44 1oy7A1 ASP 138 H 0.15 0.49 -0.30 -0.55 8.40 8.19 1oy7A1 ASP 138 HA 0.16 -0.01 0.37 -0.75 4.63 4.39 1oy7A1 ASP 138 HB2 0.38 0.05 0.11 -0.04 2.71 3.21 1oy7A1 ASP 138 HB3 0.40 -0.04 -0.13 -0.04 2.70 2.90 1oy7A1 ASP 139 H 0.21 0.13 0.17 -0.55 8.40 8.36 1oy7A1 ASP 139 HA 0.20 0.29 0.96 -0.75 4.63 5.32 1oy7A1 ASP 139 HB2 0.18 0.18 0.09 -0.04 2.71 3.11 1oy7A1 ASP 139 HB3 0.23 -0.06 0.20 -0.04 2.70 3.03 1oy7A1 PRO 140 HA 0.54 0.08 0.31 -0.51 4.44 4.86 1oy7A1 PRO 140 HB2 -0.08 0.07 -0.01 -0.04 2.28 2.21 1oy7A1 PRO 140 HB3 -0.03 0.06 -0.06 -0.04 2.02 1.96 1oy7A1 PRO 140 HG2 -0.16 -0.02 -0.25 -0.04 2.03 1.55 1oy7A1 PRO 140 HG3 -0.29 0.05 -0.12 -0.04 2.03 1.64 1oy7A1 PRO 140 HD2 0.10 0.07 0.19 -0.04 3.68 4.01 1oy7A1 PRO 140 HD3 0.13 0.47 0.20 -0.04 3.65 4.41 1oy7A1 TRP 141 H 0.32 0.16 -0.09 -0.55 7.97 7.82 1oy7A1 TRP 141 HA 0.37 0.12 0.45 -0.75 4.62 4.80 1oy7A1 TRP 141 HB2 0.14 -0.05 0.06 -0.04 3.23 3.34 1oy7A1 TRP 141 HB3 0.10 0.06 -0.08 -0.04 3.23 3.27 1oy7A1 TRP 141 HD1 -0.01 -0.02 -0.00 -0.04 7.22 7.14 1oy7A1 TRP 141 HE1 -0.03 0.02 -0.08 -0.04 10.20 10.06 1oy7A1 TRP 141 HE3 0.11 -0.06 0.08 -0.04 7.59 7.68 1oy7A1 TRP 141 HZ2 -0.04 0.08 -0.07 -0.04 7.44 7.37 1oy7A1 TRP 141 HZ3 -0.26 -0.09 -0.04 -0.04 7.13 6.71 1oy7A1 TRP 141 HH2 -0.53 0.02 -0.06 -0.04 7.19 6.57 1oy7A1 THR 142 H 0.49 0.05 -0.36 -0.55 8.28 7.90 1oy7A1 THR 142 HA 0.34 0.09 0.43 -0.75 4.39 4.50 1oy7A1 THR 142 HB 0.26 0.07 0.18 -0.04 4.32 4.78 1oy7A1 THR 142 HG23 0.07 0.02 -0.07 -0.04 1.22 1.19 1oy7A1 GLU 143 H 0.36 0.75 0.06 -0.55 8.60 9.22 1oy7A1 GLU 143 HA 0.20 0.04 0.39 -0.75 4.29 4.17 1oy7A1 GLU 143 HB2 0.48 0.08 0.04 -0.04 2.09 2.65 1oy7A1 GLU 143 HB3 0.26 -0.02 -0.07 -0.04 1.99 2.13 1oy7A1 GLU 143 HG2 0.27 0.08 -0.07 -0.04 2.34 2.58 1oy7A1 GLU 143 HG3 -0.09 -0.03 -0.14 -0.04 2.34 2.03 1oy7A1 HIS 144 H 0.65 0.47 -0.43 -0.55 8.41 8.56 1oy7A1 HIS 144 HA 0.72 -0.04 0.37 -0.75 4.63 4.92 1oy7A1 HIS 144 HB2 0.60 0.20 0.17 -0.04 3.26 4.20 1oy7A1 HIS 144 HB3 0.60 0.11 0.10 -0.04 3.20 3.96 1oy7A1 HIS 144 HD2 0.55 -0.00 0.02 -0.04 6.97 7.49 1oy7A1 HIS 144 HE1 -0.12 -0.01 0.08 -0.04 7.75 7.65 1oy7A1 ALA 145 H 0.44 0.47 -0.10 -0.55 8.40 8.66 1oy7A1 ALA 145 HA 0.19 -0.00 0.26 -0.75 4.34 4.03 1oy7A1 ALA 145 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 1oy7A1 LYS 146 H 0.04 0.45 -0.30 -0.55 8.42 8.06 1oy7A1 LYS 146 HA -0.29 0.09 0.41 -0.75 4.32 3.78 1oy7A1 LYS 146 HB2 -0.23 -0.02 0.02 -0.04 1.87 1.60 1oy7A1 LYS 146 HB3 -0.37 0.06 0.14 -0.04 1.79 1.57 1oy7A1 LYS 146 HG2 -1.61 -0.00 -0.20 -0.04 1.46 -0.40 1oy7A1 LYS 146 HG3 -0.60 0.06 0.01 -0.04 1.46 0.89 1oy7A1 LYS 146 HD2 -0.27 -0.03 -0.03 -0.04 1.69 1.32 1oy7A1 LYS 146 HD3 -0.37 -0.05 -0.03 -0.04 1.68 1.19 1oy7A1 LYS 146 HE2 -0.92 -0.01 -0.04 -0.04 2.99 1.98 1oy7A1 LYS 146 HE3 -0.51 0.05 -0.02 -0.04 2.99 2.47 1oy7A1 TRP 147 H -0.06 0.41 -0.17 -0.55 7.97 7.60 1oy7A1 TRP 147 HA -0.32 0.16 0.59 -0.75 4.62 4.30 1oy7A1 TRP 147 HB2 -1.27 0.04 0.05 -0.04 3.23 2.01 1oy7A1 TRP 147 HB3 -1.30 -0.07 0.01 -0.04 3.23 1.82 1oy7A1 TRP 147 HD1 -0.17 0.14 0.03 -0.04 7.22 7.18 1oy7A1 TRP 147 HE1 -0.17 -0.05 -0.02 -0.04 10.20 9.92 1oy7A1 TRP 147 HE3 -0.18 0.01 0.04 -0.04 7.59 7.42 1oy7A1 TRP 147 HZ2 -0.11 -0.03 -0.02 -0.04 7.44 7.25 1oy7A1 TRP 147 HZ3 -0.07 -0.02 0.01 -0.04 7.13 7.01 1oy7A1 TRP 147 HH2 -0.07 -0.03 -0.01 -0.04 7.19 7.05 1oy7A1 PHE 148 H 0.09 0.65 -0.02 -0.55 8.34 8.50 1oy7A1 PHE 148 HA 0.22 0.16 0.87 -0.75 4.62 5.12 1oy7A1 PHE 148 HB2 0.43 -0.01 0.20 -0.04 3.15 3.73 1oy7A1 PHE 148 HB3 0.26 -0.10 0.12 -0.04 3.06 3.30 1oy7A1 PHE 148 HD2 0.25 0.07 -0.03 -0.04 7.28 7.53 1oy7A1 PHE 148 HE2 0.16 0.04 -0.14 -0.04 7.38 7.40 1oy7A1 PHE 148 HZ -0.06 0.14 -0.23 -0.04 7.32 7.13 1oy7A1 PRO 149 HA 0.11 0.07 0.28 -0.51 4.44 4.39 1oy7A1 PRO 149 HB2 0.04 -0.04 -0.08 -0.04 2.28 2.16 1oy7A1 PRO 149 HB3 -0.00 0.17 0.06 -0.04 2.02 2.21 1oy7A1 PRO 149 HG2 0.08 -0.08 0.01 -0.04 2.03 1.99 1oy7A1 PRO 149 HG3 0.01 0.11 -0.01 -0.04 2.03 2.09 1oy7A1 PRO 149 HD2 0.13 0.20 -0.14 -0.04 3.68 3.83 1oy7A1 PRO 149 HD3 0.01 0.31 -0.44 -0.04 3.65 3.49 1oy7A1 SER 150 H 0.17 0.09 -0.38 -0.55 8.46 7.80 1oy7A1 SER 150 HA 0.08 0.22 0.64 -0.75 4.49 4.68 1oy7A1 SER 150 HB2 0.10 -0.02 0.10 -0.04 3.95 4.08 1oy7A1 SER 150 HB3 0.09 0.03 -0.02 -0.04 3.93 3.99 1oy7A1 CYS 151 H 0.23 0.53 -0.22 -0.55 8.50 8.49 1oy7A1 CYS 151 HA 0.22 0.02 0.40 -0.75 4.58 4.47 1oy7A1 CYS 151 HB2 0.34 0.03 0.16 -0.04 2.97 3.46 1oy7A1 CYS 151 HB3 0.24 0.21 0.17 -0.04 2.97 3.54 1oy7A1 GLN 152 H 0.02 0.20 0.20 -0.55 8.47 8.35 1oy7A1 GLN 152 HA -0.11 0.12 0.35 -0.75 4.36 3.96 1oy7A1 GLN 152 HB2 -0.54 0.02 0.09 -0.04 2.15 1.67 1oy7A1 GLN 152 HB3 -0.29 0.01 0.01 -0.04 2.02 1.71 1oy7A1 GLN 152 HG2 -0.00 -0.02 0.03 -0.04 2.40 2.37 1oy7A1 GLN 152 HG3 0.03 0.11 0.05 -0.04 2.39 2.54 1oy7A1 GLN 152 HE21 0.30 0.37 -0.04 -0.04 6.97 7.56 1oy7A1 GLN 152 HE22 0.34 -0.10 0.05 -0.04 7.69 7.94 1oy7A1 PHE 153 H -0.53 0.02 -0.19 -0.55 8.34 7.09 1oy7A1 PHE 153 HA -0.25 0.15 0.57 -0.75 4.62 4.33 1oy7A1 PHE 153 HB2 -0.40 0.02 0.07 -0.04 3.15 2.79 1oy7A1 PHE 153 HB3 -0.19 -0.10 0.05 -0.04 3.06 2.78 1oy7A1 PHE 153 HD2 0.17 -0.01 -0.08 -0.04 7.28 7.32 1oy7A1 PHE 153 HE2 0.16 0.02 -0.26 -0.04 7.38 7.26 1oy7A1 PHE 153 HZ 0.26 0.16 0.02 -0.04 7.32 7.72 1oy7A1 LEU 154 H -0.04 0.08 -0.25 -0.55 8.37 7.62 1oy7A1 LEU 154 HA -0.10 0.08 0.39 -0.75 4.35 3.96 1oy7A1 LEU 154 HB2 -0.48 -0.04 0.04 -0.04 1.64 1.12 1oy7A1 LEU 154 HB3 -0.04 0.19 0.07 -0.04 1.64 1.82 1oy7A1 LEU 154 HG 0.02 -0.01 -0.35 -0.04 1.64 1.26 1oy7A1 LEU 154 HD13 0.22 -0.02 0.01 -0.04 0.93 1.10 1oy7A1 LEU 154 HD23 0.19 0.02 -0.25 -0.04 0.89 0.81 1oy7A1 LEU 155 H -0.12 0.35 -0.30 -0.55 8.37 7.75 1oy7A1 LEU 155 HA -0.09 0.07 0.37 -0.75 4.35 3.94 1oy7A1 LEU 155 HB2 -0.07 0.05 0.03 -0.04 1.64 1.61 1oy7A1 LEU 155 HB3 -0.05 -0.06 -0.08 -0.04 1.64 1.40 1oy7A1 LEU 155 HG -0.00 0.10 -0.13 -0.04 1.64 1.58 1oy7A1 LEU 155 HD13 0.01 0.01 -0.10 -0.04 0.93 0.81 1oy7A1 LEU 155 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1oy7A1 ARG 156 H -0.19 0.48 -0.10 -0.55 8.46 8.10 1oy7A1 ARG 156 HA -0.12 0.02 0.50 -0.75 4.34 3.98 1oy7A1 ARG 156 HB2 -0.17 0.15 0.22 -0.04 1.90 2.07 1oy7A1 ARG 156 HB3 -0.13 0.00 -0.03 -0.04 1.80 1.60 1oy7A1 ARG 156 HG2 -0.04 -0.03 0.04 -0.04 1.67 1.60 1oy7A1 ARG 156 HG3 -0.07 -0.04 0.08 -0.04 1.67 1.60 1oy7A1 ARG 156 HD2 -0.10 0.06 0.08 -0.04 3.22 3.22 1oy7A1 ARG 156 HD3 -0.08 -0.02 0.00 -0.04 3.22 3.08 1oy7A1 SER 157 H -0.40 0.28 -0.38 -0.55 8.46 7.41 1oy7A1 SER 157 HA -0.30 0.08 0.46 -0.75 4.49 3.97 1oy7A1 SER 157 HB2 -0.78 0.04 0.09 -0.04 3.95 3.26 1oy7A1 SER 157 HB3 -0.53 -0.05 0.03 -0.04 3.93 3.34 1oy7A1 LYS 158 H -0.43 0.30 -0.05 -0.55 8.42 7.69 1oy7A1 LYS 158 HA -0.57 0.19 0.94 -0.75 4.32 4.12 1oy7A1 LYS 158 HB2 -0.39 0.16 0.07 -0.04 1.87 1.67 1oy7A1 LYS 158 HB3 -0.87 -0.10 0.08 -0.04 1.79 0.85 1oy7A1 LYS 158 HG2 -1.89 -0.03 -0.17 -0.04 1.46 -0.66 1oy7A1 LYS 158 HG3 -1.40 -0.05 -0.03 -0.04 1.46 -0.06 1oy7A1 LYS 158 HD2 -1.02 0.11 -0.01 -0.04 1.69 0.73 1oy7A1 LYS 158 HD3 -2.01 -0.00 -0.11 -0.04 1.68 -0.49 1oy7A1 LYS 158 HE2 -1.43 -0.09 -0.04 -0.04 2.99 1.39 1oy7A1 LYS 158 HE3 -2.06 -0.01 -0.02 -0.04 2.99 0.86 1oy7A1 GLY 159 H -0.19 0.30 0.01 -0.55 8.43 8.00 1oy7A1 GLY 159 HA2 -0.08 0.15 0.41 -0.51 4.01 3.98 1oy7A1 GLY 159 HA3 -0.08 0.05 0.48 -0.51 4.01 3.95 1oy7A1 ARG 160 H -0.03 0.17 0.17 -0.55 8.46 8.22 1oy7A1 ARG 160 HA 0.02 0.11 0.39 -0.75 4.34 4.10 1oy7A1 ARG 160 HB2 -0.01 0.01 0.18 -0.04 1.90 2.03 1oy7A1 ARG 160 HB3 -0.01 0.02 0.03 -0.04 1.80 1.79 1oy7A1 ARG 160 HG2 0.00 0.02 0.01 -0.04 1.67 1.66 1oy7A1 ARG 160 HG3 0.03 0.00 0.06 -0.04 1.67 1.72 1oy7A1 ARG 160 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 1oy7A1 ARG 160 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 1oy7A1 ASP 161 H 0.00 0.09 -0.09 -0.55 8.40 7.86 1oy7A1 ASP 161 HA -0.00 0.08 0.38 -0.75 4.63 4.34 1oy7A1 ASP 161 HB2 0.02 0.03 0.07 -0.04 2.71 2.78 1oy7A1 ASP 161 HB3 0.00 0.05 -0.00 -0.04 2.70 2.70 1oy7A1 PHE 162 H 0.13 0.20 -0.18 -0.55 8.34 7.94 1oy7A1 PHE 162 HA -0.03 0.02 0.33 -0.75 4.62 4.19 1oy7A1 PHE 162 HB2 -0.11 0.04 0.11 -0.04 3.15 3.15 1oy7A1 PHE 162 HB3 -0.12 0.17 -0.04 -0.04 3.06 3.03 1oy7A1 PHE 162 HD2 -0.08 0.01 -0.10 -0.04 7.28 7.07 1oy7A1 PHE 162 HE2 0.05 0.05 -0.11 -0.04 7.38 7.33 1oy7A1 PHE 162 HZ 0.14 -0.13 -0.26 -0.04 7.32 7.02 1oy7A1 VAL 163 H 0.09 0.37 -0.24 -0.55 8.24 7.91 1oy7A1 VAL 163 HA -0.16 0.03 0.38 -0.75 4.13 3.62 1oy7A1 VAL 163 HB 0.03 0.04 0.11 -0.04 2.12 2.26 1oy7A1 VAL 163 HG13 0.01 0.06 -0.02 -0.04 0.97 0.97 1oy7A1 VAL 163 HG23 0.10 0.03 -0.07 -0.04 0.95 0.97 1oy7A1 HIS 164 H 0.08 0.52 -0.04 -0.55 8.41 8.41 1oy7A1 HIS 164 HA -0.06 0.01 0.39 -0.75 4.63 4.22 1oy7A1 HIS 164 HB2 -0.03 0.07 0.15 -0.04 3.26 3.41 1oy7A1 HIS 164 HB3 -0.04 0.06 0.11 -0.04 3.20 3.28 1oy7A1 HIS 164 HD2 -0.02 -0.01 0.01 -0.04 6.97 6.90 1oy7A1 HIS 164 HE1 -0.03 -0.00 -0.02 -0.04 7.75 7.65 1oy7A1 SER 165 H -0.02 0.56 -0.31 -0.55 8.46 8.15 1oy7A1 SER 165 HA 0.00 -0.02 0.39 -0.75 4.49 4.11 1oy7A1 SER 165 HB2 -0.02 -0.07 0.05 -0.04 3.95 3.87 1oy7A1 SER 165 HB3 -0.15 0.18 0.17 -0.04 3.93 4.10 1oy7A1 VAL 166 H -0.28 0.44 -0.14 -0.55 8.24 7.71 1oy7A1 VAL 166 HA -0.18 0.01 0.53 -0.75 4.13 3.73 1oy7A1 VAL 166 HB -0.26 0.11 0.01 -0.04 2.12 1.93 1oy7A1 VAL 166 HG13 -0.15 0.01 -0.07 -0.04 0.97 0.72 1oy7A1 VAL 166 HG23 -0.64 0.05 0.01 -0.04 0.95 0.34 1oy7A1 GLN 167 H -0.18 0.48 -0.06 -0.55 8.47 8.16 1oy7A1 GLN 167 HA -0.18 0.10 0.48 -0.75 4.36 4.01 1oy7A1 GLN 167 HB2 -0.23 0.02 0.14 -0.04 2.15 2.04 1oy7A1 GLN 167 HB3 -0.20 -0.06 -0.01 -0.04 2.02 1.70 1oy7A1 GLN 167 HG2 -0.12 0.11 0.03 -0.04 2.40 2.37 1oy7A1 GLN 167 HG3 -0.11 -0.13 -0.01 -0.04 2.39 2.10 1oy7A1 GLN 167 HE21 -0.20 0.18 0.13 -0.04 6.97 7.04 1oy7A1 GLN 167 HE22 -0.15 0.22 0.12 -0.04 7.69 7.84 1oy7A1 GLU 168 H -0.17 0.43 -0.20 -0.55 8.60 8.11 1oy7A1 GLU 168 HA -0.13 0.03 0.39 -0.75 4.29 3.83 1oy7A1 GLU 168 HB2 -0.08 0.25 0.13 -0.04 2.09 2.35 1oy7A1 GLU 168 HB3 -0.03 -0.05 -0.02 -0.04 1.99 1.84 1oy7A1 GLU 168 HG2 -0.06 -0.01 0.08 -0.04 2.34 2.31 1oy7A1 GLU 168 HG3 -0.13 -0.03 0.02 -0.04 2.34 2.16 1oy7A1 THR 169 H -0.11 0.25 -0.71 -0.55 8.28 7.16 1oy7A1 THR 169 HA -0.06 0.18 0.78 -0.75 4.39 4.53 1oy7A1 THR 169 HB -0.05 -0.07 0.05 -0.04 4.32 4.20 1oy7A1 THR 169 HG23 -0.05 0.07 -0.07 -0.04 1.22 1.12