============================================================================= 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 12 1.000 -0.912 76.589 10.277 -99.200 -91.000 TRP 23 1.040 -17.214 55.566 25.116 -99.200 -91.000 TRP6 23 1.020 -16.559 54.364 23.196 -99.200 -91.000 PHE 35 1.000 -6.063 72.085 24.057 -99.200 -91.000 PHE 47 1.000 -11.087 66.676 21.617 -99.200 -91.000 PHE 48 1.000 -11.550 71.987 15.055 -99.200 -91.000 TYR 59 0.840 -12.746 62.306 23.309 -99.200 -91.000 TYR 64 0.840 -16.767 65.490 34.586 -99.200 -91.000 PHE 65 1.000 -12.499 67.645 26.651 -99.200 -91.000 PHE 69 1.000 -1.913 70.941 27.328 -99.200 -91.000 PHE 76 1.000 2.568 64.426 21.827 -99.200 -91.000 PHE 79 1.000 -2.413 57.410 24.499 -99.200 -91.000 PHE 88 1.000 -5.207 55.063 28.272 -99.200 -91.000 TYR 93 0.840 -3.871 54.168 33.623 -99.200 -91.000 TYR 104 0.840 5.148 59.579 36.706 -99.200 -91.000 TYR 107 0.840 4.593 69.952 28.750 -99.200 -91.000 TYR 109 0.840 -3.466 66.831 35.263 -99.200 -91.000 TYR 115 0.840 -20.150 75.458 27.566 -99.200 -91.000 HIS 123 0.900 -12.515 65.983 11.489 -99.200 -91.000 TYR 134 0.840 -4.895 69.632 38.245 -99.200 -91.000 PHE 140 1.000 6.821 72.804 29.536 -99.200 -91.000 TYR 145 0.840 2.262 65.668 13.052 -99.200 -91.000 TYR 150 0.840 4.960 63.769 16.844 -99.200 -91.000 TYR 151 0.840 10.349 69.476 12.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d37A1 MET 1 HA -0.00 -0.04 0.22 -0.75 4.52 3.95 2d37A1 MET 1 HB2 -0.00 0.05 0.06 -0.04 2.15 2.22 2d37A1 MET 1 HB3 -0.01 0.02 -0.08 -0.04 2.03 1.92 2d37A1 MET 1 HG2 -0.01 0.05 -0.00 -0.04 2.63 2.63 2d37A1 MET 1 HG3 -0.01 -0.07 0.07 -0.04 2.56 2.51 2d37A1 MET 1 HE3 -0.00 -0.01 0.05 -0.04 2.10 2.09 2d37A1 ALA 2 H 0.00 0.27 0.13 -0.55 8.40 8.26 2d37A1 ALA 2 HA 0.01 0.08 0.57 -0.75 4.34 4.25 2d37A1 ALA 2 HB3 0.01 0.02 0.12 -0.04 1.41 1.53 2d37A1 GLU 3 H 0.01 0.18 -0.09 -0.55 8.60 8.15 2d37A1 GLU 3 HA 0.01 0.10 0.48 -0.75 4.29 4.13 2d37A1 GLU 3 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 2d37A1 GLU 3 HB3 0.01 0.05 -0.09 -0.04 1.99 1.92 2d37A1 GLU 3 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 2d37A1 GLU 3 HG3 0.01 0.03 0.03 -0.04 2.34 2.36 2d37A1 VAL 4 H 0.00 0.13 -0.27 -0.55 8.24 7.55 2d37A1 VAL 4 HA 0.00 0.08 0.53 -0.75 4.13 3.99 2d37A1 VAL 4 HB -0.01 0.02 0.07 -0.04 2.12 2.16 2d37A1 VAL 4 HG13 -0.00 -0.00 0.03 -0.04 0.97 0.95 2d37A1 VAL 4 HG23 -0.01 0.06 -0.01 -0.04 0.95 0.95 2d37A1 ILE 5 H -0.00 0.48 -0.20 -0.55 8.25 7.97 2d37A1 ILE 5 HA -0.02 0.03 0.38 -0.75 4.18 3.82 2d37A1 ILE 5 HB 0.00 0.10 0.21 -0.04 1.89 2.17 2d37A1 ILE 5 HG12 -0.03 -0.01 0.03 -0.04 1.49 1.44 2d37A1 ILE 5 HG13 -0.01 0.09 0.06 -0.04 1.21 1.31 2d37A1 ILE 5 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 2d37A1 ILE 5 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.78 2d37A1 LYS 6 H 0.01 0.50 -0.07 -0.55 8.42 8.31 2d37A1 LYS 6 HA 0.03 0.02 0.39 -0.75 4.32 4.02 2d37A1 LYS 6 HB2 0.02 0.04 0.13 -0.04 1.87 2.02 2d37A1 LYS 6 HB3 0.03 -0.02 -0.02 -0.04 1.79 1.74 2d37A1 LYS 6 HG2 0.04 -0.02 0.03 -0.04 1.46 1.47 2d37A1 LYS 6 HG3 0.03 0.11 0.08 -0.04 1.46 1.64 2d37A1 LYS 6 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.59 2d37A1 LYS 6 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 2d37A1 LYS 6 HE2 0.05 0.01 -0.01 -0.04 2.99 2.99 2d37A1 LYS 6 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.94 2d37A1 SER 7 H 0.01 0.51 -0.21 -0.55 8.46 8.23 2d37A1 SER 7 HA 0.01 0.02 0.46 -0.75 4.49 4.24 2d37A1 SER 7 HB2 0.01 -0.01 0.11 -0.04 3.95 4.01 2d37A1 SER 7 HB3 0.01 0.03 0.15 -0.04 3.93 4.08 2d37A1 ILE 8 H 0.00 0.52 -0.10 -0.55 8.25 8.12 2d37A1 ILE 8 HA 0.01 0.05 0.54 -0.75 4.18 4.03 2d37A1 ILE 8 HB -0.02 0.10 0.18 -0.04 1.89 2.11 2d37A1 ILE 8 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.45 2d37A1 ILE 8 HG13 -0.00 -0.01 0.07 -0.04 1.21 1.22 2d37A1 ILE 8 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 2d37A1 ILE 8 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 2d37A1 MET 9 H 0.02 0.65 -0.03 -0.55 8.47 8.56 2d37A1 MET 9 HA 0.11 0.06 0.45 -0.75 4.52 4.38 2d37A1 MET 9 HB2 0.05 0.02 0.11 -0.04 2.15 2.29 2d37A1 MET 9 HB3 0.10 -0.02 0.09 -0.04 2.03 2.16 2d37A1 MET 9 HG2 -0.01 0.18 0.11 -0.04 2.63 2.87 2d37A1 MET 9 HG3 0.02 -0.09 -0.01 -0.04 2.56 2.44 2d37A1 MET 9 HE3 0.13 0.01 0.02 -0.04 2.10 2.22 2d37A1 ARG 10 H 0.04 0.50 -0.30 -0.55 8.46 8.15 2d37A1 ARG 10 HA 0.02 -0.08 0.49 -0.75 4.34 4.02 2d37A1 ARG 10 HB2 0.02 0.19 0.17 -0.04 1.90 2.23 2d37A1 ARG 10 HB3 -0.00 -0.04 -0.02 -0.04 1.80 1.70 2d37A1 ARG 10 HG2 -0.00 -0.15 0.11 -0.04 1.67 1.59 2d37A1 ARG 10 HG3 0.03 0.07 0.06 -0.04 1.67 1.79 2d37A1 ARG 10 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2d37A1 ARG 10 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 2d37A1 LYS 11 H 0.05 0.40 -0.47 -0.55 8.42 7.84 2d37A1 LYS 11 HA -0.01 0.11 0.86 -0.75 4.32 4.52 2d37A1 LYS 11 HB2 0.03 0.10 0.10 -0.04 1.87 2.06 2d37A1 LYS 11 HB3 0.01 -0.06 0.19 -0.04 1.79 1.89 2d37A1 LYS 11 HG2 0.00 -0.05 -0.22 -0.04 1.46 1.15 2d37A1 LYS 11 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 2d37A1 LYS 11 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 2d37A1 LYS 11 HD3 -0.02 0.04 -0.04 -0.04 1.68 1.62 2d37A1 LYS 11 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 2d37A1 LYS 11 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2d37A1 PHE 12 H 0.15 0.47 -0.28 -0.55 8.34 8.13 2d37A1 PHE 12 HA -0.02 0.15 0.94 -0.75 4.62 4.94 2d37A1 PHE 12 HB2 -0.00 0.01 0.02 -0.04 3.15 3.14 2d37A1 PHE 12 HB3 0.01 -0.01 0.23 -0.04 3.06 3.25 2d37A1 PHE 12 HD2 0.00 -0.01 -0.02 -0.04 7.28 7.21 2d37A1 PHE 12 HE2 0.00 -0.05 -0.00 -0.04 7.38 7.29 2d37A1 PHE 12 HZ 0.00 -0.06 0.01 -0.04 7.32 7.23 2d37A1 PRO 13 HA -0.11 0.28 0.52 -0.51 4.44 4.62 2d37A1 PRO 13 HB2 -0.16 -0.04 -0.11 -0.04 2.28 1.93 2d37A1 PRO 13 HB3 -0.17 -0.00 -0.05 -0.04 2.02 1.76 2d37A1 PRO 13 HG2 -0.34 -0.01 0.09 -0.04 2.03 1.73 2d37A1 PRO 13 HG3 -0.21 0.01 0.05 -0.04 2.03 1.84 2d37A1 PRO 13 HD2 -0.56 0.04 0.25 -0.04 3.68 3.38 2d37A1 PRO 13 HD3 -0.18 0.30 0.12 -0.04 3.65 3.85 2d37A1 LEU 14 H -0.01 0.51 0.36 -0.55 8.37 8.68 2d37A1 LEU 14 HA -0.05 0.08 0.93 -0.75 4.35 4.56 2d37A1 LEU 14 HB2 0.10 -0.05 0.17 -0.04 1.64 1.82 2d37A1 LEU 14 HB3 0.06 0.18 0.15 -0.04 1.64 2.00 2d37A1 LEU 14 HG 0.06 0.09 -0.52 -0.04 1.64 1.23 2d37A1 LEU 14 HD13 0.20 0.02 0.03 -0.04 0.93 1.14 2d37A1 LEU 14 HD23 0.16 -0.01 0.09 -0.04 0.89 1.10 2d37A1 GLY 15 H 0.04 0.12 0.20 -0.55 8.43 8.24 2d37A1 GLY 15 HA2 0.07 0.16 0.77 -0.51 4.01 4.50 2d37A1 GLY 15 HA3 0.11 0.02 0.42 -0.51 4.01 4.04 2d37A1 VAL 16 H 0.01 0.24 0.32 -0.55 8.24 8.27 2d37A1 VAL 16 HA -0.03 0.34 1.20 -0.75 4.13 4.89 2d37A1 VAL 16 HB -0.46 -0.01 0.03 -0.04 2.12 1.63 2d37A1 VAL 16 HG13 -0.19 0.02 -0.12 -0.04 0.97 0.64 2d37A1 VAL 16 HG23 -0.64 -0.02 -0.03 -0.04 0.95 0.22 2d37A1 ALA 17 H -0.00 0.56 0.45 -0.55 8.40 8.86 2d37A1 ALA 17 HA 0.05 0.14 0.79 -0.75 4.34 4.56 2d37A1 ALA 17 HB3 -0.42 0.00 -0.03 -0.04 1.41 0.92 2d37A1 ILE 18 H -0.31 0.61 0.31 -0.55 8.25 8.31 2d37A1 ILE 18 HA -0.20 0.31 0.96 -0.75 4.18 4.50 2d37A1 ILE 18 HB -0.47 -0.08 0.11 -0.04 1.89 1.41 2d37A1 ILE 18 HG12 -0.14 0.05 -0.13 -0.04 1.49 1.23 2d37A1 ILE 18 HG13 -0.16 -0.07 -0.37 -0.04 1.21 0.56 2d37A1 ILE 18 HG23 -0.83 0.00 -0.28 -0.04 0.93 -0.21 2d37A1 ILE 18 HD13 -0.63 -0.02 -0.27 -0.04 0.88 -0.08 2d37A1 VAL 19 H -0.30 0.56 0.28 -0.55 8.24 8.23 2d37A1 VAL 19 HA -0.26 0.26 0.99 -0.75 4.13 4.38 2d37A1 VAL 19 HB -0.61 0.06 0.05 -0.04 2.12 1.58 2d37A1 VAL 19 HG13 -0.73 -0.03 -0.08 -0.04 0.97 0.09 2d37A1 VAL 19 HG23 -0.90 0.02 0.03 -0.04 0.95 0.06 2d37A1 THR 20 H 0.03 0.62 0.47 -0.55 8.28 8.85 2d37A1 THR 20 HA 0.14 0.20 1.13 -0.75 4.39 5.10 2d37A1 THR 20 HB 0.11 0.12 0.23 -0.04 4.32 4.74 2d37A1 THR 20 HG23 -0.07 -0.03 -0.21 -0.04 1.22 0.88 2d37A1 THR 21 H 0.08 0.66 0.37 -0.55 8.28 8.85 2d37A1 THR 21 HA 0.15 0.01 0.33 -0.75 4.39 4.12 2d37A1 THR 21 HB 0.29 0.04 -0.06 -0.04 4.32 4.55 2d37A1 THR 21 HG23 -0.29 -0.01 -0.34 -0.04 1.22 0.54 2d37A1 ASN 22 H 0.10 0.23 -0.01 -0.55 8.53 8.30 2d37A1 ASN 22 HA 0.00 0.19 0.58 -0.75 4.76 4.77 2d37A1 ASN 22 HB2 -0.01 0.15 -0.52 -0.04 2.88 2.46 2d37A1 ASN 22 HB3 0.06 0.15 0.01 -0.04 2.79 2.97 2d37A1 ASN 22 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.87 2d37A1 ASN 22 HD22 -0.04 0.34 -0.01 -0.04 7.74 8.00 2d37A1 TRP 23 H 0.19 0.80 0.02 -0.55 7.97 8.43 2d37A1 TRP 23 HA -0.04 0.19 0.63 -0.75 4.62 4.64 2d37A1 TRP 23 HB2 -0.11 -0.03 -0.03 -0.04 3.23 3.01 2d37A1 TRP 23 HB3 -0.07 0.06 0.18 -0.04 3.23 3.36 2d37A1 TRP 23 HD1 -0.03 0.12 -0.08 -0.04 7.22 7.19 2d37A1 TRP 23 HE1 -0.02 0.02 -0.12 -0.04 10.20 10.04 2d37A1 TRP 23 HE3 -0.05 0.01 -0.05 -0.04 7.59 7.46 2d37A1 TRP 23 HZ2 -0.02 -0.00 -0.11 -0.04 7.44 7.27 2d37A1 TRP 23 HZ3 -0.02 -0.01 -0.04 -0.04 7.13 7.02 2d37A1 TRP 23 HH2 -0.02 -0.00 -0.04 -0.04 7.19 7.09 2d37A1 LYS 24 H 0.13 0.32 0.13 -0.55 8.42 8.45 2d37A1 LYS 24 HA -0.01 0.04 0.32 -0.75 4.32 3.92 2d37A1 LYS 24 HB2 -0.37 0.10 0.02 -0.04 1.87 1.57 2d37A1 LYS 24 HB3 -0.14 -0.01 0.19 -0.04 1.79 1.79 2d37A1 LYS 24 HG2 0.01 0.03 0.08 -0.04 1.46 1.54 2d37A1 LYS 24 HG3 0.02 -0.01 -0.11 -0.04 1.46 1.33 2d37A1 LYS 24 HD2 -0.34 -0.01 -0.05 -0.04 1.69 1.24 2d37A1 LYS 24 HD3 -0.11 -0.03 0.01 -0.04 1.68 1.52 2d37A1 LYS 24 HE2 0.22 0.07 0.01 -0.04 2.99 3.25 2d37A1 LYS 24 HE3 0.06 -0.04 -0.01 -0.04 2.99 2.95 2d37A1 GLY 25 H 0.00 0.08 -0.49 -0.55 8.43 7.48 2d37A1 GLY 25 HA2 -0.03 -0.00 0.20 -0.51 4.01 3.67 2d37A1 GLY 25 HA3 -0.06 0.15 0.56 -0.51 4.01 4.15 2d37A1 GLU 26 H -0.08 0.57 -0.49 -0.55 8.60 8.06 2d37A1 GLU 26 HA -0.07 0.09 0.70 -0.75 4.29 4.25 2d37A1 GLU 26 HB2 -0.16 0.02 0.02 -0.04 2.09 1.93 2d37A1 GLU 26 HB3 -0.02 0.04 0.11 -0.04 1.99 2.08 2d37A1 GLU 26 HG2 0.07 0.07 -0.39 -0.04 2.34 2.05 2d37A1 GLU 26 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.25 2d37A1 LEU 27 H -0.16 0.17 0.14 -0.55 8.37 7.98 2d37A1 LEU 27 HA -0.28 0.17 0.70 -0.75 4.35 4.19 2d37A1 LEU 27 HB2 -0.80 -0.04 0.14 -0.04 1.64 0.89 2d37A1 LEU 27 HB3 -1.56 0.02 0.02 -0.04 1.64 0.09 2d37A1 LEU 27 HG -0.27 0.03 0.05 -0.04 1.64 1.41 2d37A1 LEU 27 HD13 -0.62 -0.01 -0.04 -0.04 0.93 0.23 2d37A1 LEU 27 HD23 -0.26 -0.01 -0.08 -0.04 0.89 0.49 2d37A1 VAL 28 H -0.04 0.59 0.42 -0.55 8.24 8.66 2d37A1 VAL 28 HA 0.35 0.17 0.91 -0.75 4.13 4.81 2d37A1 VAL 28 HB 0.13 0.01 0.09 -0.04 2.12 2.31 2d37A1 VAL 28 HG13 0.27 0.01 -0.30 -0.04 0.97 0.90 2d37A1 VAL 28 HG23 -0.04 -0.00 -0.11 -0.04 0.95 0.75 2d37A1 GLY 29 H 0.34 0.33 0.27 -0.55 8.43 8.83 2d37A1 GLY 29 HA2 0.19 0.10 0.43 -0.51 4.01 4.22 2d37A1 GLY 29 HA3 0.19 0.03 0.58 -0.51 4.01 4.30 2d37A1 MET 30 H -0.00 0.56 0.36 -0.55 8.47 8.84 2d37A1 MET 30 HA 0.22 0.25 0.66 -0.75 4.52 4.89 2d37A1 MET 30 HB2 0.07 0.13 0.19 -0.04 2.15 2.50 2d37A1 MET 30 HB3 0.11 0.06 0.04 -0.04 2.03 2.20 2d37A1 MET 30 HG2 0.06 -0.05 -0.06 -0.04 2.63 2.53 2d37A1 MET 30 HG3 -0.08 -0.06 -0.17 -0.04 2.56 2.20 2d37A1 MET 30 HE3 0.09 -0.00 -0.04 -0.04 2.10 2.11 2d37A1 THR 31 H 0.13 0.65 0.22 -0.55 8.28 8.73 2d37A1 THR 31 HA 0.06 0.16 0.88 -0.75 4.39 4.73 2d37A1 THR 31 HB 0.09 0.04 0.06 -0.04 4.32 4.47 2d37A1 THR 31 HG23 0.11 -0.02 -0.11 -0.04 1.22 1.15 2d37A1 VAL 32 H -0.04 0.66 0.49 -0.55 8.24 8.80 2d37A1 VAL 32 HA -0.02 0.17 0.87 -0.75 4.13 4.40 2d37A1 VAL 32 HB -0.01 -0.23 0.15 -0.04 2.12 1.99 2d37A1 VAL 32 HG13 -0.20 0.05 -0.14 -0.04 0.97 0.64 2d37A1 VAL 32 HG23 -0.16 0.02 0.02 -0.04 0.95 0.78 2d37A1 ASN 33 H -0.01 0.17 0.18 -0.55 8.53 8.32 2d37A1 ASN 33 HA 0.00 0.38 0.96 -0.75 4.76 5.35 2d37A1 ASN 33 HB2 0.04 0.12 0.18 -0.04 2.88 3.18 2d37A1 ASN 33 HB3 -0.11 -0.04 0.02 -0.04 2.79 2.63 2d37A1 ASN 33 HD21 0.14 -0.02 -0.01 -0.04 7.03 7.09 2d37A1 ASN 33 HD22 0.21 0.07 0.02 -0.04 7.74 8.00 2d37A1 THR 34 H 0.01 -0.02 0.06 -0.55 8.28 7.78 2d37A1 THR 34 HA -0.13 0.32 0.91 -0.75 4.39 4.74 2d37A1 THR 34 HB -0.73 0.02 0.19 -0.04 4.32 3.75 2d37A1 THR 34 HG23 0.07 0.00 -0.02 -0.04 1.22 1.23 2d37A1 PHE 35 H 0.12 0.06 -0.19 -0.55 8.34 7.78 2d37A1 PHE 35 HA 0.01 0.32 0.78 -0.75 4.62 4.97 2d37A1 PHE 35 HB2 -0.07 -0.08 0.02 -0.04 3.15 2.99 2d37A1 PHE 35 HB3 0.01 0.01 -0.03 -0.04 3.06 3.00 2d37A1 PHE 35 HD2 0.16 0.00 -0.19 -0.04 7.28 7.21 2d37A1 PHE 35 HE2 0.28 -0.04 -0.15 -0.04 7.38 7.43 2d37A1 PHE 35 HZ 0.27 -0.02 -0.15 -0.04 7.32 7.37 2d37A1 ASN 36 H -0.79 0.57 0.39 -0.55 8.53 8.16 2d37A1 ASN 36 HA -0.49 0.05 0.37 -0.75 4.76 3.94 2d37A1 ASN 36 HB2 -0.23 0.06 -0.46 -0.04 2.88 2.21 2d37A1 ASN 36 HB3 -0.21 0.03 -0.16 -0.04 2.79 2.40 2d37A1 ASN 36 HD21 -0.02 -0.04 0.02 -0.04 7.03 6.95 2d37A1 ASN 36 HD22 -0.06 0.02 -0.06 -0.04 7.74 7.59 2d37A1 SER 37 H -0.18 0.15 0.14 -0.55 8.46 8.02 2d37A1 SER 37 HA -0.12 0.09 0.96 -0.75 4.49 4.66 2d37A1 SER 37 HB2 -0.03 0.06 0.00 -0.04 3.95 3.95 2d37A1 SER 37 HB3 -0.02 -0.02 0.08 -0.04 3.93 3.93 2d37A1 LEU 38 H -0.05 0.59 0.37 -0.55 8.37 8.73 2d37A1 LEU 38 HA -0.03 0.17 0.76 -0.75 4.35 4.49 2d37A1 LEU 38 HB2 -0.03 -0.03 -0.23 -0.04 1.64 1.31 2d37A1 LEU 38 HB3 -0.03 0.01 -0.19 -0.04 1.64 1.39 2d37A1 LEU 38 HG -0.01 0.01 -0.33 -0.04 1.64 1.27 2d37A1 LEU 38 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 2d37A1 LEU 38 HD23 0.03 -0.01 -0.20 -0.04 0.89 0.67 2d37A1 SER 39 H -0.04 0.47 0.33 -0.55 8.46 8.68 2d37A1 SER 39 HA -0.02 0.09 0.68 -0.75 4.49 4.48 2d37A1 SER 39 HB2 -0.03 0.05 -0.18 -0.04 3.95 3.74 2d37A1 SER 39 HB3 -0.08 -0.07 -0.00 -0.04 3.93 3.74 2d37A1 LEU 40 H -0.02 0.10 0.11 -0.55 8.37 8.00 2d37A1 LEU 40 HA -0.02 0.16 0.95 -0.75 4.35 4.68 2d37A1 LEU 40 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.65 2d37A1 LEU 40 HB3 -0.01 0.01 -0.00 -0.04 1.64 1.60 2d37A1 LEU 40 HG -0.01 -0.01 -0.10 -0.04 1.64 1.48 2d37A1 LEU 40 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.86 2d37A1 LEU 40 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 2d37A1 ASN 41 H -0.02 0.08 -0.02 -0.55 8.53 8.02 2d37A1 ASN 41 HA -0.02 0.10 0.66 -0.75 4.76 4.75 2d37A1 ASN 41 HB2 -0.01 -0.03 0.15 -0.04 2.88 2.95 2d37A1 ASN 41 HB3 -0.00 0.03 0.04 -0.04 2.79 2.81 2d37A1 ASN 41 HD21 -0.01 0.03 -0.14 -0.04 7.03 6.88 2d37A1 ASN 41 HD22 -0.01 -0.05 -0.10 -0.04 7.74 7.54 2d37A1 PRO 42 HA -0.03 0.12 0.29 -0.51 4.44 4.30 2d37A1 PRO 42 HB2 -0.16 0.09 -0.10 -0.04 2.28 2.07 2d37A1 PRO 42 HB3 -0.02 0.02 0.05 -0.04 2.02 2.04 2d37A1 PRO 42 HG2 -0.23 -0.00 -0.11 -0.04 2.03 1.65 2d37A1 PRO 42 HG3 -0.00 0.04 0.01 -0.04 2.03 2.04 2d37A1 PRO 42 HD2 -0.03 0.08 0.25 -0.04 3.68 3.94 2d37A1 PRO 42 HD3 0.01 0.10 0.19 -0.04 3.65 3.91 2d37A1 PRO 43 HA -0.04 0.24 0.49 -0.51 4.44 4.62 2d37A1 PRO 43 HB2 -0.02 -0.08 0.15 -0.04 2.28 2.29 2d37A1 PRO 43 HB3 -0.02 0.09 0.17 -0.04 2.02 2.21 2d37A1 PRO 43 HG2 -0.03 0.04 0.23 -0.04 2.03 2.22 2d37A1 PRO 43 HG3 -0.02 0.05 0.15 -0.04 2.03 2.16 2d37A1 PRO 43 HD2 -0.05 0.06 0.15 -0.04 3.68 3.80 2d37A1 PRO 43 HD3 -0.03 0.10 0.20 -0.04 3.65 3.88 2d37A1 LEU 44 H -0.06 0.64 0.36 -0.55 8.37 8.77 2d37A1 LEU 44 HA -0.08 0.30 1.17 -0.75 4.35 4.98 2d37A1 LEU 44 HB2 -0.09 -0.15 -0.00 -0.04 1.64 1.36 2d37A1 LEU 44 HB3 -0.12 0.06 -0.05 -0.04 1.64 1.49 2d37A1 LEU 44 HG -0.25 0.13 -0.45 -0.04 1.64 1.03 2d37A1 LEU 44 HD13 -0.29 -0.01 -0.18 -0.04 0.93 0.42 2d37A1 LEU 44 HD23 -0.75 0.04 -0.35 -0.04 0.89 -0.21 2d37A1 VAL 45 H 0.07 0.65 0.41 -0.55 8.24 8.82 2d37A1 VAL 45 HA -0.02 0.06 1.03 -0.75 4.13 4.44 2d37A1 VAL 45 HB 0.18 0.09 0.16 -0.04 2.12 2.51 2d37A1 VAL 45 HG13 0.19 -0.02 -0.11 -0.04 0.97 0.99 2d37A1 VAL 45 HG23 0.39 -0.00 -0.12 -0.04 0.95 1.18 2d37A1 SER 46 H -0.14 0.61 0.39 -0.55 8.46 8.77 2d37A1 SER 46 HA 0.09 0.32 1.03 -0.75 4.49 5.18 2d37A1 SER 46 HB2 0.02 0.02 -0.01 -0.04 3.95 3.94 2d37A1 SER 46 HB3 0.03 -0.02 -0.22 -0.04 3.93 3.68 2d37A1 PHE 47 H -0.28 0.57 0.36 -0.55 8.34 8.44 2d37A1 PHE 47 HA -0.29 0.38 0.16 -0.75 4.62 4.12 2d37A1 PHE 47 HB2 -0.09 -0.10 -0.01 -0.04 3.15 2.91 2d37A1 PHE 47 HB3 0.04 0.04 -0.01 -0.04 3.06 3.10 2d37A1 PHE 47 HD2 -0.18 0.04 -0.33 -0.04 7.28 6.77 2d37A1 PHE 47 HE2 -1.21 0.01 -0.20 -0.04 7.38 5.94 2d37A1 PHE 47 HZ -2.08 0.03 -0.15 -0.04 7.32 5.07 2d37A1 PHE 48 H 0.11 0.15 0.10 -0.55 8.34 8.15 2d37A1 PHE 48 HA -0.05 0.23 0.93 -0.75 4.62 4.98 2d37A1 PHE 48 HB2 0.05 -0.03 0.10 -0.04 3.15 3.22 2d37A1 PHE 48 HB3 0.03 -0.02 -0.04 -0.04 3.06 2.98 2d37A1 PHE 48 HD2 -0.08 0.03 -0.22 -0.04 7.28 6.97 2d37A1 PHE 48 HE2 -0.05 0.02 -0.10 -0.04 7.38 7.21 2d37A1 PHE 48 HZ -0.03 0.03 -0.09 -0.04 7.32 7.18 2d37A1 ALA 49 H 0.13 0.64 0.29 -0.55 8.40 8.92 2d37A1 ALA 49 HA 0.19 0.17 0.84 -0.75 4.34 4.79 2d37A1 ALA 49 HB3 0.05 0.01 -0.23 -0.04 1.41 1.21 2d37A1 ASP 50 H -0.02 0.25 0.12 -0.55 8.40 8.19 2d37A1 ASP 50 HA -1.21 0.13 0.50 -0.75 4.63 3.30 2d37A1 ASP 50 HB2 -0.11 0.12 0.14 -0.04 2.71 2.81 2d37A1 ASP 50 HB3 -0.10 -0.02 0.21 -0.04 2.70 2.75 2d37A1 ARG 51 H -0.28 0.64 0.51 -0.55 8.46 8.78 2d37A1 ARG 51 HA -0.07 -0.07 0.46 -0.75 4.34 3.91 2d37A1 ARG 51 HB2 -0.06 0.15 -0.01 -0.04 1.90 1.94 2d37A1 ARG 51 HB3 -0.04 0.01 0.00 -0.04 1.80 1.73 2d37A1 ARG 51 HG2 -0.04 -0.07 -0.13 -0.04 1.67 1.39 2d37A1 ARG 51 HG3 -0.06 -0.08 -0.24 -0.04 1.67 1.25 2d37A1 ARG 51 HD2 -0.02 -0.04 -0.25 -0.04 3.22 2.87 2d37A1 ARG 51 HD3 -0.02 0.18 -0.31 -0.04 3.22 3.03 2d37A1 MET 52 H -0.12 0.16 -0.08 -0.55 8.47 7.88 2d37A1 MET 52 HA -0.02 0.14 0.45 -0.75 4.52 4.33 2d37A1 MET 52 HB2 -0.03 -0.01 0.04 -0.04 2.15 2.11 2d37A1 MET 52 HB3 -0.01 0.05 0.10 -0.04 2.03 2.14 2d37A1 MET 52 HG2 -0.04 0.02 0.15 -0.04 2.63 2.71 2d37A1 MET 52 HG3 0.00 0.01 0.06 -0.04 2.56 2.60 2d37A1 MET 52 HE3 -0.02 0.04 -0.11 -0.04 2.10 1.96 2d37A1 LYS 53 H -0.06 0.10 -0.40 -0.55 8.42 7.51 2d37A1 LYS 53 HA -0.00 0.24 0.80 -0.75 4.32 4.61 2d37A1 LYS 53 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.83 2d37A1 LYS 53 HB3 0.01 0.07 0.14 -0.04 1.79 1.97 2d37A1 LYS 53 HG2 0.01 0.09 -0.06 -0.04 1.46 1.45 2d37A1 LYS 53 HG3 -0.01 -0.13 -0.11 -0.04 1.46 1.16 2d37A1 LYS 53 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 2d37A1 LYS 53 HD3 0.02 0.07 0.03 -0.04 1.68 1.76 2d37A1 LYS 53 HE2 0.02 0.03 -0.00 -0.04 2.99 3.00 2d37A1 LYS 53 HE3 0.02 -0.07 -0.01 -0.04 2.99 2.89 2d37A1 GLY 54 H -0.03 0.31 -0.28 -0.55 8.43 7.88 2d37A1 GLY 54 HA2 -0.03 0.01 0.32 -0.51 4.01 3.80 2d37A1 GLY 54 HA3 -0.01 0.14 0.51 -0.51 4.01 4.14 2d37A1 ASN 55 H -0.03 0.33 -0.18 -0.55 8.53 8.10 2d37A1 ASN 55 HA -0.00 0.16 0.23 -0.75 4.76 4.39 2d37A1 ASN 55 HB2 0.01 -0.09 0.04 -0.04 2.88 2.80 2d37A1 ASN 55 HB3 0.11 0.02 0.02 -0.04 2.79 2.91 2d37A1 ASN 55 HD21 0.04 0.10 0.06 -0.04 7.03 7.19 2d37A1 ASN 55 HD22 0.04 -0.18 0.11 -0.04 7.74 7.68 2d37A1 ASP 56 H -0.03 0.07 -0.54 -0.55 8.40 7.36 2d37A1 ASP 56 HA 0.09 0.10 0.46 -0.75 4.63 4.53 2d37A1 ASP 56 HB2 -0.02 0.02 -0.09 -0.04 2.71 2.58 2d37A1 ASP 56 HB3 -0.02 0.00 -0.13 -0.04 2.70 2.51 2d37A1 ILE 57 H -0.14 0.38 -0.31 -0.55 8.25 7.63 2d37A1 ILE 57 HA -0.12 0.01 0.11 -0.75 4.18 3.43 2d37A1 ILE 57 HB -0.27 0.19 0.10 -0.04 1.89 1.87 2d37A1 ILE 57 HG12 -0.01 -0.00 -0.02 -0.04 1.49 1.41 2d37A1 ILE 57 HG13 -0.06 -0.17 -0.01 -0.04 1.21 0.93 2d37A1 ILE 57 HG23 0.04 -0.00 -0.13 -0.04 0.93 0.80 2d37A1 ILE 57 HD13 0.02 0.02 0.04 -0.04 0.88 0.93 2d37A1 PRO 58 HA -2.08 0.06 0.32 -0.51 4.44 2.24 2d37A1 PRO 58 HB2 -1.14 0.04 -0.12 -0.04 2.28 1.02 2d37A1 PRO 58 HB3 -1.07 0.01 -0.02 -0.04 2.02 0.90 2d37A1 PRO 58 HG2 -0.61 0.06 -0.04 -0.04 2.03 1.40 2d37A1 PRO 58 HG3 -1.78 0.03 -0.01 -0.04 2.03 0.23 2d37A1 PRO 58 HD2 -0.42 0.21 -0.34 -0.04 3.68 3.10 2d37A1 PRO 58 HD3 -0.65 0.20 0.08 -0.04 3.65 3.23 2d37A1 TYR 59 H -0.32 0.23 -0.45 -0.55 8.29 7.19 2d37A1 TYR 59 HA 0.00 0.11 0.31 -0.75 4.56 4.23 2d37A1 TYR 59 HB2 -0.08 0.04 -0.00 -0.04 3.06 2.97 2d37A1 TYR 59 HB3 -0.02 -0.01 -0.08 -0.04 2.98 2.82 2d37A1 TYR 59 HD2 0.04 0.08 -0.08 -0.04 7.15 7.15 2d37A1 TYR 59 HE2 0.01 0.06 -0.26 -0.04 6.85 6.62 2d37A1 LYS 60 H -0.03 0.46 -0.06 -0.55 8.42 8.24 2d37A1 LYS 60 HA 0.03 0.01 0.36 -0.75 4.32 3.97 2d37A1 LYS 60 HB2 -0.04 0.08 0.05 -0.04 1.87 1.92 2d37A1 LYS 60 HB3 0.01 -0.03 -0.04 -0.04 1.79 1.69 2d37A1 LYS 60 HG2 -0.00 -0.03 -0.03 -0.04 1.46 1.36 2d37A1 LYS 60 HG3 -0.00 0.03 -0.03 -0.04 1.46 1.41 2d37A1 LYS 60 HD2 -0.02 -0.06 -0.27 -0.04 1.69 1.30 2d37A1 LYS 60 HD3 -0.01 0.01 -0.10 -0.04 1.68 1.55 2d37A1 LYS 60 HE2 -0.01 0.01 -0.12 -0.04 2.99 2.83 2d37A1 LYS 60 HE3 -0.02 -0.05 -0.14 -0.04 2.99 2.74 2d37A1 GLU 61 H -0.08 0.32 -0.56 -0.55 8.60 7.74 2d37A1 GLU 61 HA 0.09 0.12 0.66 -0.75 4.29 4.41 2d37A1 GLU 61 HB2 0.22 0.06 0.01 -0.04 2.09 2.33 2d37A1 GLU 61 HB3 0.31 -0.08 0.14 -0.04 1.99 2.31 2d37A1 GLU 61 HG2 0.12 -0.00 -0.12 -0.04 2.34 2.29 2d37A1 GLU 61 HG3 0.07 0.04 -0.12 -0.04 2.34 2.29 2d37A1 SER 62 H 0.06 0.50 -0.32 -0.55 8.46 8.15 2d37A1 SER 62 HA 0.13 0.07 0.92 -0.75 4.49 4.85 2d37A1 SER 62 HB2 0.11 0.07 0.10 -0.04 3.95 4.19 2d37A1 SER 62 HB3 0.16 -0.10 0.20 -0.04 3.93 4.15 2d37A1 LYS 63 H 0.11 0.11 0.22 -0.55 8.42 8.30 2d37A1 LYS 63 HA -0.09 0.20 0.54 -0.75 4.32 4.22 2d37A1 LYS 63 HB2 -0.03 -0.04 0.13 -0.04 1.87 1.88 2d37A1 LYS 63 HB3 -0.38 0.00 0.15 -0.04 1.79 1.52 2d37A1 LYS 63 HG2 0.06 -0.01 0.08 -0.04 1.46 1.54 2d37A1 LYS 63 HG3 0.04 -0.02 0.06 -0.04 1.46 1.49 2d37A1 LYS 63 HD2 -0.05 0.03 0.02 -0.04 1.69 1.64 2d37A1 LYS 63 HD3 0.00 0.06 -0.17 -0.04 1.68 1.53 2d37A1 LYS 63 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.96 2d37A1 LYS 63 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2d37A1 TYR 64 H 0.19 0.15 -0.01 -0.55 8.29 8.07 2d37A1 TYR 64 HA 0.05 0.16 1.12 -0.75 4.56 5.14 2d37A1 TYR 64 HB2 0.07 -0.04 -0.06 -0.04 3.06 2.99 2d37A1 TYR 64 HB3 0.03 0.08 0.09 -0.04 2.98 3.14 2d37A1 TYR 64 HD2 0.03 0.04 -0.12 -0.04 7.15 7.06 2d37A1 TYR 64 HE2 0.04 0.01 -0.03 -0.04 6.85 6.82 2d37A1 PHE 65 H 0.00 0.62 0.35 -0.55 8.34 8.75 2d37A1 PHE 65 HA 0.20 0.13 0.51 -0.75 4.62 4.71 2d37A1 PHE 65 HB2 0.27 0.13 0.13 -0.04 3.15 3.64 2d37A1 PHE 65 HB3 0.39 0.08 0.00 -0.04 3.06 3.49 2d37A1 PHE 65 HD2 0.16 0.06 -0.42 -0.04 7.28 7.04 2d37A1 PHE 65 HE2 0.19 0.01 -0.40 -0.04 7.38 7.14 2d37A1 PHE 65 HZ 0.19 0.00 -0.28 -0.04 7.32 7.20 2d37A1 VAL 66 H 0.27 0.65 0.33 -0.55 8.24 8.94 2d37A1 VAL 66 HA 0.11 0.27 1.15 -0.75 4.13 4.91 2d37A1 VAL 66 HB 0.04 0.05 0.01 -0.04 2.12 2.18 2d37A1 VAL 66 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.69 2d37A1 VAL 66 HG23 0.07 -0.02 -0.19 -0.04 0.95 0.77 2d37A1 VAL 67 H 0.05 0.59 0.31 -0.55 8.24 8.63 2d37A1 VAL 67 HA -0.30 0.18 0.94 -0.75 4.13 4.18 2d37A1 VAL 67 HB -0.27 -0.09 0.15 -0.04 2.12 1.86 2d37A1 VAL 67 HG13 -1.49 0.00 -0.18 -0.04 0.97 -0.74 2d37A1 VAL 67 HG23 0.14 0.01 -0.16 -0.04 0.95 0.90 2d37A1 ASN 68 H -0.42 0.74 0.25 -0.55 8.53 8.55 2d37A1 ASN 68 HA -0.25 0.16 1.00 -0.75 4.76 4.92 2d37A1 ASN 68 HB2 -0.37 0.08 0.26 -0.04 2.88 2.81 2d37A1 ASN 68 HB3 -0.31 -0.06 -0.00 -0.04 2.79 2.37 2d37A1 ASN 68 HD21 -0.16 0.23 0.02 -0.04 7.03 7.08 2d37A1 ASN 68 HD22 -0.25 0.33 0.04 -0.04 7.74 7.81 2d37A1 PHE 69 H -0.20 0.73 0.39 -0.55 8.34 8.72 2d37A1 PHE 69 HA -0.24 0.15 0.97 -0.75 4.62 4.75 2d37A1 PHE 69 HB2 -0.59 -0.04 0.17 -0.04 3.15 2.65 2d37A1 PHE 69 HB3 -0.51 0.03 0.01 -0.04 3.06 2.55 2d37A1 PHE 69 HD2 -0.10 0.06 -0.23 -0.04 7.28 6.96 2d37A1 PHE 69 HE2 -0.10 -0.01 -0.17 -0.04 7.38 7.06 2d37A1 PHE 69 HZ -0.34 -0.01 -0.15 -0.04 7.32 6.78 2d37A1 THR 70 H -0.05 0.36 0.22 -0.55 8.28 8.26 2d37A1 THR 70 HA -0.34 0.10 1.01 -0.75 4.39 4.40 2d37A1 THR 70 HB -0.30 0.02 -0.37 -0.04 4.32 3.63 2d37A1 THR 70 HG23 -0.66 0.01 -0.15 -0.04 1.22 0.37 2d37A1 ASP 71 H 0.19 0.24 0.17 -0.55 8.40 8.45 2d37A1 ASP 71 HA 0.35 0.27 0.93 -0.75 4.63 5.42 2d37A1 ASP 71 HB2 0.21 0.13 0.28 -0.04 2.71 3.28 2d37A1 ASP 71 HB3 0.36 0.02 -0.05 -0.04 2.70 2.99 2d37A1 ASN 72 H -0.05 0.10 -0.21 -0.55 8.53 7.83 2d37A1 ASN 72 HA 0.02 0.18 0.73 -0.75 4.76 4.94 2d37A1 ASN 72 HB2 -0.02 0.11 0.06 -0.04 2.88 2.98 2d37A1 ASN 72 HB3 -0.14 -0.03 0.16 -0.04 2.79 2.75 2d37A1 ASN 72 HD21 -0.01 0.07 0.01 -0.04 7.03 7.05 2d37A1 ASN 72 HD22 -0.02 0.04 0.02 -0.04 7.74 7.73 2d37A1 GLU 73 H 0.03 0.32 0.14 -0.55 8.60 8.55 2d37A1 GLU 73 HA -0.01 0.08 0.32 -0.75 4.29 3.94 2d37A1 GLU 73 HB2 -0.21 0.06 0.07 -0.04 2.09 1.96 2d37A1 GLU 73 HB3 0.00 0.08 0.12 -0.04 1.99 2.16 2d37A1 GLU 73 HG2 -0.05 -0.02 -0.39 -0.04 2.34 1.84 2d37A1 GLU 73 HG3 0.00 0.07 -0.03 -0.04 2.34 2.35 2d37A1 GLU 74 H -0.04 0.10 -0.20 -0.55 8.60 7.92 2d37A1 GLU 74 HA -0.03 0.11 0.46 -0.75 4.29 4.06 2d37A1 GLU 74 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 2d37A1 GLU 74 HB3 -0.03 -0.02 0.01 -0.04 1.99 1.90 2d37A1 GLU 74 HG2 -0.03 0.01 -0.18 -0.04 2.34 2.10 2d37A1 GLU 74 HG3 -0.02 0.01 0.05 -0.04 2.34 2.33 2d37A1 LEU 75 H -0.12 0.16 -0.30 -0.55 8.37 7.56 2d37A1 LEU 75 HA -0.03 0.08 0.39 -0.75 4.35 4.04 2d37A1 LEU 75 HB2 -0.34 0.14 0.09 -0.04 1.64 1.49 2d37A1 LEU 75 HB3 -0.33 0.02 -0.12 -0.04 1.64 1.16 2d37A1 LEU 75 HG -0.08 -0.03 -0.01 -0.04 1.64 1.48 2d37A1 LEU 75 HD13 -0.18 -0.02 -0.06 -0.04 0.93 0.63 2d37A1 LEU 75 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 2d37A1 PHE 76 H -0.24 0.29 -0.19 -0.55 8.34 7.64 2d37A1 PHE 76 HA -0.02 0.03 0.37 -0.75 4.62 4.24 2d37A1 PHE 76 HB2 -0.57 0.07 0.05 -0.04 3.15 2.66 2d37A1 PHE 76 HB3 -0.07 0.01 -0.08 -0.04 3.06 2.88 2d37A1 PHE 76 HD2 -0.15 -0.03 -0.17 -0.04 7.28 6.89 2d37A1 PHE 76 HE2 -0.04 -0.01 -0.31 -0.04 7.38 6.99 2d37A1 PHE 76 HZ -0.01 0.07 0.02 -0.04 7.32 7.35 2d37A1 ASN 77 H -0.02 0.52 -0.19 -0.55 8.53 8.30 2d37A1 ASN 77 HA 0.10 0.07 0.56 -0.75 4.76 4.74 2d37A1 ASN 77 HB2 0.00 0.06 0.15 -0.04 2.88 3.06 2d37A1 ASN 77 HB3 0.03 -0.02 0.01 -0.04 2.79 2.77 2d37A1 ASN 77 HD21 0.11 -0.01 -0.03 -0.04 7.03 7.06 2d37A1 ASN 77 HD22 -0.01 -0.02 -0.09 -0.04 7.74 7.58 2d37A1 ILE 78 H -0.02 0.56 -0.07 -0.55 8.25 8.17 2d37A1 ILE 78 HA -0.12 -0.02 0.49 -0.75 4.18 3.78 2d37A1 ILE 78 HB -0.07 0.08 0.17 -0.04 1.89 2.03 2d37A1 ILE 78 HG12 -0.11 -0.03 0.02 -0.04 1.49 1.33 2d37A1 ILE 78 HG13 -0.06 0.10 0.08 -0.04 1.21 1.29 2d37A1 ILE 78 HG23 -0.54 0.00 -0.13 -0.04 0.93 0.22 2d37A1 ILE 78 HD13 -0.07 -0.03 -0.11 -0.04 0.88 0.63 2d37A1 PHE 79 H 0.14 0.50 -0.25 -0.55 8.34 8.18 2d37A1 PHE 79 HA -0.08 0.17 0.44 -0.75 4.62 4.39 2d37A1 PHE 79 HB2 -0.10 0.12 0.05 -0.04 3.15 3.18 2d37A1 PHE 79 HB3 -0.07 -0.21 0.03 -0.04 3.06 2.77 2d37A1 PHE 79 HD2 -0.16 0.14 -0.21 -0.04 7.28 7.01 2d37A1 PHE 79 HE2 -0.37 -0.03 -0.17 -0.04 7.38 6.78 2d37A1 PHE 79 HZ -1.32 0.00 -0.25 -0.04 7.32 5.71 2d37A1 ALA 80 H 0.06 0.20 -0.52 -0.55 8.40 7.59 2d37A1 ALA 80 HA 0.06 0.13 0.94 -0.75 4.34 4.72 2d37A1 ALA 80 HB3 0.08 -0.02 0.08 -0.04 1.41 1.51 2d37A1 LEU 81 H -0.00 0.36 0.12 -0.55 8.37 8.30 2d37A1 LEU 81 HA 0.02 0.17 0.83 -0.75 4.35 4.61 2d37A1 LEU 81 HB2 0.00 0.04 0.07 -0.04 1.64 1.71 2d37A1 LEU 81 HB3 0.01 -0.07 0.04 -0.04 1.64 1.59 2d37A1 LEU 81 HG 0.06 -0.00 0.02 -0.04 1.64 1.68 2d37A1 LEU 81 HD13 0.05 -0.02 -0.00 -0.04 0.93 0.92 2d37A1 LEU 81 HD23 0.05 0.02 -0.13 -0.04 0.89 0.80 2d37A1 LYS 82 H -0.08 0.32 0.22 -0.55 8.42 8.33 2d37A1 LYS 82 HA -0.05 0.09 0.51 -0.75 4.32 4.12 2d37A1 LYS 82 HB2 -0.18 0.14 0.15 -0.04 1.87 1.94 2d37A1 LYS 82 HB3 -0.11 -0.02 0.05 -0.04 1.79 1.68 2d37A1 LYS 82 HG2 -0.05 0.00 -0.03 -0.04 1.46 1.34 2d37A1 LYS 82 HG3 -0.08 -0.03 0.07 -0.04 1.46 1.37 2d37A1 LYS 82 HD2 -0.12 -0.00 -0.01 -0.04 1.69 1.51 2d37A1 LYS 82 HD3 -0.07 0.00 -0.01 -0.04 1.68 1.56 2d37A1 LYS 82 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.88 2d37A1 LYS 82 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.82 2d37A1 PRO 83 HA -0.02 0.09 0.49 -0.51 4.44 4.49 2d37A1 PRO 83 HB2 -0.02 -0.12 0.02 -0.04 2.28 2.12 2d37A1 PRO 83 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 2d37A1 PRO 83 HG2 -0.02 0.03 0.09 -0.04 2.03 2.09 2d37A1 PRO 83 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 2d37A1 PRO 83 HD2 -0.05 0.06 0.19 -0.04 3.68 3.84 2d37A1 PRO 83 HD3 -0.03 0.20 0.24 -0.04 3.65 4.03 2d37A1 VAL 84 H 0.01 0.16 0.19 -0.55 8.24 8.06 2d37A1 VAL 84 HA -0.01 0.14 0.42 -0.75 4.13 3.93 2d37A1 VAL 84 HB 0.05 -0.06 0.19 -0.04 2.12 2.26 2d37A1 VAL 84 HG13 0.12 0.01 -0.08 -0.04 0.97 0.97 2d37A1 VAL 84 HG23 0.06 0.03 0.11 -0.04 0.95 1.12 2d37A1 LYS 85 H 0.01 0.07 -0.17 -0.55 8.42 7.77 2d37A1 LYS 85 HA 0.04 0.11 0.23 -0.75 4.32 3.95 2d37A1 LYS 85 HB2 0.01 0.04 0.10 -0.04 1.87 1.97 2d37A1 LYS 85 HB3 0.01 -0.00 0.08 -0.04 1.79 1.84 2d37A1 LYS 85 HG2 0.00 -0.08 -0.00 -0.04 1.46 1.35 2d37A1 LYS 85 HG3 -0.00 0.06 -0.19 -0.04 1.46 1.28 2d37A1 LYS 85 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 2d37A1 LYS 85 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 2d37A1 LYS 85 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.91 2d37A1 LYS 85 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2d37A1 GLU 86 H -0.03 0.42 -0.59 -0.55 8.60 7.85 2d37A1 GLU 86 HA -0.02 0.12 0.65 -0.75 4.29 4.29 2d37A1 GLU 86 HB2 -0.03 -0.06 -0.01 -0.04 2.09 1.94 2d37A1 GLU 86 HB3 -0.07 0.19 0.03 -0.04 1.99 2.10 2d37A1 GLU 86 HG2 -0.05 -0.01 -0.01 -0.04 2.34 2.22 2d37A1 GLU 86 HG3 -0.08 -0.00 -0.14 -0.04 2.34 2.07 2d37A1 ARG 87 H -0.11 0.49 -0.06 -0.55 8.46 8.22 2d37A1 ARG 87 HA -0.38 0.02 0.10 -0.75 4.34 3.32 2d37A1 ARG 87 HB2 -0.39 0.08 0.09 -0.04 1.90 1.64 2d37A1 ARG 87 HB3 -1.44 -0.07 -0.09 -0.04 1.80 0.16 2d37A1 ARG 87 HG2 -0.59 0.02 -0.12 -0.04 1.67 0.93 2d37A1 ARG 87 HG3 -0.27 0.16 -0.08 -0.04 1.67 1.44 2d37A1 ARG 87 HD2 -0.14 -0.05 0.05 -0.04 3.22 3.04 2d37A1 ARG 87 HD3 -0.62 -0.08 -0.05 -0.04 3.22 2.43 2d37A1 PHE 88 H 0.11 0.23 -0.18 -0.55 8.34 7.95 2d37A1 PHE 88 HA 0.01 0.10 0.53 -0.75 4.62 4.51 2d37A1 PHE 88 HB2 -0.09 0.06 0.02 -0.04 3.15 3.10 2d37A1 PHE 88 HB3 -0.22 0.01 0.07 -0.04 3.06 2.88 2d37A1 PHE 88 HD2 -0.30 0.05 -0.10 -0.04 7.28 6.90 2d37A1 PHE 88 HE2 -0.01 -0.06 -0.32 -0.04 7.38 6.95 2d37A1 PHE 88 HZ 0.04 0.07 -0.32 -0.04 7.32 7.07 2d37A1 ARG 89 H 0.02 0.31 -0.44 -0.55 8.46 7.80 2d37A1 ARG 89 HA 0.10 0.12 0.66 -0.75 4.34 4.45 2d37A1 ARG 89 HB2 -0.00 0.17 0.08 -0.04 1.90 2.11 2d37A1 ARG 89 HB3 0.02 -0.05 0.06 -0.04 1.80 1.79 2d37A1 ARG 89 HG2 0.05 -0.02 0.01 -0.04 1.67 1.67 2d37A1 ARG 89 HG3 0.04 0.04 0.04 -0.04 1.67 1.75 2d37A1 ARG 89 HD2 0.02 0.01 0.03 -0.04 3.22 3.23 2d37A1 ARG 89 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 2d37A1 GLU 90 H -0.03 0.28 -0.27 -0.55 8.60 8.03 2d37A1 GLU 90 HA -0.01 0.14 0.44 -0.75 4.29 4.10 2d37A1 GLU 90 HB2 -0.09 0.10 0.01 -0.04 2.09 2.06 2d37A1 GLU 90 HB3 -0.05 -0.08 0.08 -0.04 1.99 1.90 2d37A1 GLU 90 HG2 -0.04 -0.02 -0.12 -0.04 2.34 2.13 2d37A1 GLU 90 HG3 -0.07 0.23 -0.01 -0.04 2.34 2.45 2d37A1 ILE 91 H 0.07 0.26 -0.28 -0.55 8.25 7.75 2d37A1 ILE 91 HA 0.03 0.11 0.85 -0.75 4.18 4.42 2d37A1 ILE 91 HB 0.06 -0.06 0.01 -0.04 1.89 1.86 2d37A1 ILE 91 HG12 -0.04 0.04 -0.12 -0.04 1.49 1.33 2d37A1 ILE 91 HG13 0.06 -0.00 0.01 -0.04 1.21 1.23 2d37A1 ILE 91 HG23 -0.01 -0.00 -0.23 -0.04 0.93 0.65 2d37A1 ILE 91 HD13 0.24 -0.03 -0.44 -0.04 0.88 0.60 2d37A1 LYS 92 H 0.06 0.06 0.14 -0.55 8.42 8.13 2d37A1 LYS 92 HA -0.02 0.21 0.80 -0.75 4.32 4.56 2d37A1 LYS 92 HB2 0.01 -0.11 0.15 -0.04 1.87 1.87 2d37A1 LYS 92 HB3 -0.19 0.05 0.03 -0.04 1.79 1.64 2d37A1 LYS 92 HG2 -0.15 0.07 0.02 -0.04 1.46 1.36 2d37A1 LYS 92 HG3 -0.07 -0.01 -0.01 -0.04 1.46 1.33 2d37A1 LYS 92 HD2 -0.24 -0.04 -0.00 -0.04 1.69 1.36 2d37A1 LYS 92 HD3 -0.58 0.02 -0.01 -0.04 1.68 1.07 2d37A1 LYS 92 HE2 -0.22 0.01 -0.01 -0.04 2.99 2.72 2d37A1 LYS 92 HE3 -0.13 0.03 -0.02 -0.04 2.99 2.83 2d37A1 TYR 93 H -0.20 0.36 0.23 -0.55 8.29 8.13 2d37A1 TYR 93 HA 0.04 0.09 0.70 -0.75 4.56 4.63 2d37A1 TYR 93 HB2 0.09 0.04 -0.12 -0.04 3.06 3.04 2d37A1 TYR 93 HB3 0.16 -0.03 -0.37 -0.04 2.98 2.70 2d37A1 TYR 93 HD2 0.09 0.09 -0.29 -0.04 7.15 7.01 2d37A1 TYR 93 HE2 0.03 0.07 -0.08 -0.04 6.85 6.83 2d37A1 LYS 94 H 0.11 0.57 0.27 -0.55 8.42 8.80 2d37A1 LYS 94 HA -0.10 0.14 0.58 -0.75 4.32 4.19 2d37A1 LYS 94 HB2 -0.04 0.02 0.09 -0.04 1.87 1.90 2d37A1 LYS 94 HB3 -0.05 0.01 -0.04 -0.04 1.79 1.67 2d37A1 LYS 94 HG2 -0.05 0.01 -0.10 -0.04 1.46 1.27 2d37A1 LYS 94 HG3 -0.08 -0.03 -0.38 -0.04 1.46 0.93 2d37A1 LYS 94 HD2 -0.06 0.07 -0.12 -0.04 1.69 1.54 2d37A1 LYS 94 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.53 2d37A1 LYS 94 HE2 -0.05 0.01 -0.13 -0.04 2.99 2.78 2d37A1 LYS 94 HE3 -0.17 -0.04 -0.15 -0.04 2.99 2.59 2d37A1 GLU 95 H 0.01 0.15 0.09 -0.55 8.60 8.30 2d37A1 GLU 95 HA 0.03 0.23 0.58 -0.75 4.29 4.37 2d37A1 GLU 95 HB2 0.01 -0.04 0.04 -0.04 2.09 2.06 2d37A1 GLU 95 HB3 0.01 -0.03 -0.11 -0.04 1.99 1.81 2d37A1 GLU 95 HG2 0.10 0.08 -0.27 -0.04 2.34 2.20 2d37A1 GLU 95 HG3 0.13 -0.08 -0.12 -0.04 2.34 2.23 2d37A1 GLY 96 H -0.03 0.74 -0.07 -0.55 8.43 8.52 2d37A1 GLY 96 HA2 -0.03 0.17 0.70 -0.51 4.01 4.33 2d37A1 GLY 96 HA3 -0.04 -0.01 0.29 -0.51 4.01 3.75 2d37A1 ILE 97 H -0.02 0.13 0.07 -0.55 8.25 7.88 2d37A1 ILE 97 HA -0.16 0.05 0.37 -0.75 4.18 3.69 2d37A1 ILE 97 HB -0.09 0.02 0.10 -0.04 1.89 1.88 2d37A1 ILE 97 HG12 -1.27 0.03 -0.11 -0.04 1.49 0.10 2d37A1 ILE 97 HG13 -0.38 -0.01 0.05 -0.04 1.21 0.83 2d37A1 ILE 97 HG23 -0.08 0.00 -0.07 -0.04 0.93 0.75 2d37A1 ILE 97 HD13 -0.15 0.02 -0.06 -0.04 0.88 0.64 2d37A1 GLY 98 H -0.24 0.16 0.16 -0.55 8.43 7.97 2d37A1 GLY 98 HA2 -0.02 0.05 0.35 -0.51 4.01 3.88 2d37A1 GLY 98 HA3 0.04 0.05 0.41 -0.51 4.01 4.00 2d37A1 GLY 99 H -0.04 0.38 -0.39 -0.55 8.43 7.83 2d37A1 GLY 99 HA2 -0.01 0.03 0.16 -0.51 4.01 3.68 2d37A1 GLY 99 HA3 0.00 0.06 0.53 -0.51 4.01 4.10 2d37A1 CYS 100 H 0.01 0.50 -0.48 -0.55 8.50 7.98 2d37A1 CYS 100 HA 0.01 0.07 0.06 -0.75 4.58 3.96 2d37A1 CYS 100 HB2 0.05 -0.05 -0.13 -0.04 2.97 2.80 2d37A1 CYS 100 HB3 0.08 0.04 -0.26 -0.04 2.97 2.79 2d37A1 PRO 101 HA 0.01 0.25 0.47 -0.51 4.44 4.67 2d37A1 PRO 101 HB2 0.11 -0.04 -0.14 -0.04 2.28 2.17 2d37A1 PRO 101 HB3 -0.38 0.04 -0.06 -0.04 2.02 1.57 2d37A1 PRO 101 HG2 -0.11 0.04 0.02 -0.04 2.03 1.95 2d37A1 PRO 101 HG3 -0.68 0.02 0.02 -0.04 2.03 1.34 2d37A1 PRO 101 HD2 -0.03 -0.01 -0.08 -0.04 3.68 3.53 2d37A1 PRO 101 HD3 -0.13 0.21 -0.05 -0.04 3.65 3.63 2d37A1 ILE 102 H -0.02 0.83 0.31 -0.55 8.25 8.82 2d37A1 ILE 102 HA -0.24 0.09 0.78 -0.75 4.18 4.06 2d37A1 ILE 102 HB -0.28 -0.02 -0.03 -0.04 1.89 1.52 2d37A1 ILE 102 HG12 -0.65 -0.01 -0.15 -0.04 1.49 0.63 2d37A1 ILE 102 HG13 -0.21 0.08 -0.29 -0.04 1.21 0.74 2d37A1 ILE 102 HG23 -0.84 0.01 -0.23 -0.04 0.93 -0.18 2d37A1 ILE 102 HD13 -0.32 -0.02 -0.21 -0.04 0.88 0.29 2d37A1 LEU 103 H -0.17 0.14 0.03 -0.55 8.37 7.83 2d37A1 LEU 103 HA 0.06 0.19 0.57 -0.75 4.35 4.43 2d37A1 LEU 103 HB2 -0.18 -0.06 0.05 -0.04 1.64 1.41 2d37A1 LEU 103 HB3 -0.09 -0.06 0.01 -0.04 1.64 1.46 2d37A1 LEU 103 HG -0.22 0.04 -0.06 -0.04 1.64 1.37 2d37A1 LEU 103 HD13 -0.49 -0.01 -0.10 -0.04 0.93 0.28 2d37A1 LEU 103 HD23 -0.07 0.02 -0.19 -0.04 0.89 0.61 2d37A1 TYR 104 H 0.16 0.62 0.20 -0.55 8.29 8.72 2d37A1 TYR 104 HA -0.05 0.10 0.34 -0.75 4.56 4.20 2d37A1 TYR 104 HB2 -0.03 -0.00 -0.13 -0.04 3.06 2.86 2d37A1 TYR 104 HB3 -0.02 -0.03 0.05 -0.04 2.98 2.94 2d37A1 TYR 104 HD2 -0.02 -0.02 -0.11 -0.04 7.15 6.96 2d37A1 TYR 104 HE2 -0.01 -0.00 -0.05 -0.04 6.85 6.75 2d37A1 ASP 105 H 0.03 0.05 -0.21 -0.55 8.40 7.72 2d37A1 ASP 105 HA -0.10 0.18 0.46 -0.75 4.63 4.41 2d37A1 ASP 105 HB2 -0.05 -0.02 0.03 -0.04 2.71 2.63 2d37A1 ASP 105 HB3 -0.05 -0.09 0.11 -0.04 2.70 2.64 2d37A1 SER 106 H -0.13 0.39 -0.61 -0.55 8.46 7.56 2d37A1 SER 106 HA -0.25 0.01 0.53 -0.75 4.49 4.03 2d37A1 SER 106 HB2 -0.11 0.17 0.05 -0.04 3.95 4.02 2d37A1 SER 106 HB3 -0.10 0.12 0.03 -0.04 3.93 3.94 2d37A1 TYR 107 H -0.50 0.27 0.42 -0.55 8.29 7.93 2d37A1 TYR 107 HA -0.07 0.13 0.80 -0.75 4.56 4.67 2d37A1 TYR 107 HB2 -0.26 0.12 0.10 -0.04 3.06 2.99 2d37A1 TYR 107 HB3 -0.10 -0.01 0.06 -0.04 2.98 2.88 2d37A1 TYR 107 HD2 -0.42 -0.04 -0.17 -0.04 7.15 6.49 2d37A1 TYR 107 HE2 -0.24 0.01 -0.35 -0.04 6.85 6.23 2d37A1 ALA 108 H -0.28 0.41 0.18 -0.55 8.40 8.17 2d37A1 ALA 108 HA 0.07 0.10 0.63 -0.75 4.34 4.40 2d37A1 ALA 108 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 2d37A1 TYR 109 H 0.01 0.55 0.39 -0.55 8.29 8.69 2d37A1 TYR 109 HA 0.13 0.23 0.67 -0.75 4.56 4.84 2d37A1 TYR 109 HB2 -0.04 0.08 0.10 -0.04 3.06 3.16 2d37A1 TYR 109 HB3 -0.07 0.00 0.04 -0.04 2.98 2.92 2d37A1 TYR 109 HD2 0.00 0.02 -0.33 -0.04 7.15 6.80 2d37A1 TYR 109 HE2 -0.25 -0.00 -0.16 -0.04 6.85 6.39 2d37A1 ILE 110 H 0.17 0.51 0.39 -0.55 8.25 8.77 2d37A1 ILE 110 HA 0.10 0.23 1.12 -0.75 4.18 4.88 2d37A1 ILE 110 HB 0.16 -0.07 0.13 -0.04 1.89 2.07 2d37A1 ILE 110 HG12 0.11 0.05 0.05 -0.04 1.49 1.66 2d37A1 ILE 110 HG13 0.26 -0.06 -0.27 -0.04 1.21 1.10 2d37A1 ILE 110 HG23 0.10 0.01 -0.25 -0.04 0.93 0.75 2d37A1 ILE 110 HD13 0.32 0.00 -0.09 -0.04 0.88 1.07 2d37A1 GLU 111 H 0.14 0.63 0.33 -0.55 8.60 9.15 2d37A1 GLU 111 HA 0.11 0.20 1.04 -0.75 4.29 4.89 2d37A1 GLU 111 HB2 0.17 -0.03 0.18 -0.04 2.09 2.37 2d37A1 GLU 111 HB3 0.11 0.02 0.05 -0.04 1.99 2.12 2d37A1 GLU 111 HG2 0.20 0.04 -0.02 -0.04 2.34 2.52 2d37A1 GLU 111 HG3 0.47 -0.01 -0.18 -0.04 2.34 2.58 2d37A1 ALA 112 H -0.09 0.73 0.37 -0.55 8.40 8.87 2d37A1 ALA 112 HA -0.06 0.23 1.07 -0.75 4.34 4.83 2d37A1 ALA 112 HB3 -0.65 -0.02 -0.21 -0.04 1.41 0.48 2d37A1 LYS 113 H -0.01 0.63 0.32 -0.55 8.42 8.81 2d37A1 LYS 113 HA -0.17 0.18 1.08 -0.75 4.32 4.66 2d37A1 LYS 113 HB2 0.13 -0.07 0.11 -0.04 1.87 1.99 2d37A1 LYS 113 HB3 0.04 -0.04 0.16 -0.04 1.79 1.91 2d37A1 LYS 113 HG2 -0.10 0.21 -0.11 -0.04 1.46 1.42 2d37A1 LYS 113 HG3 -0.52 0.10 0.16 -0.04 1.46 1.15 2d37A1 LYS 113 HD2 0.07 -0.08 0.03 -0.04 1.69 1.67 2d37A1 LYS 113 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 2d37A1 LYS 113 HE2 -0.08 0.12 0.04 -0.04 2.99 3.03 2d37A1 LYS 113 HE3 -0.10 -0.05 0.04 -0.04 2.99 2.84 2d37A1 LEU 114 H -0.11 0.57 0.19 -0.55 8.37 8.48 2d37A1 LEU 114 HA 0.21 -0.01 0.49 -0.75 4.35 4.28 2d37A1 LEU 114 HB2 0.17 0.03 -0.07 -0.04 1.64 1.73 2d37A1 LEU 114 HB3 0.02 0.01 0.13 -0.04 1.64 1.76 2d37A1 LEU 114 HG 0.09 -0.07 -0.25 -0.04 1.64 1.37 2d37A1 LEU 114 HD13 0.23 -0.00 -0.12 -0.04 0.93 0.99 2d37A1 LEU 114 HD23 0.06 0.07 -0.06 -0.04 0.89 0.91 2d37A1 TYR 115 H 0.24 0.62 0.51 -0.55 8.29 9.11 2d37A1 TYR 115 HA 0.01 0.13 0.79 -0.75 4.56 4.73 2d37A1 TYR 115 HB2 0.03 -0.07 -0.04 -0.04 3.06 2.94 2d37A1 TYR 115 HB3 0.05 -0.01 -0.17 -0.04 2.98 2.81 2d37A1 TYR 115 HD2 0.02 0.00 -0.16 -0.04 7.15 6.97 2d37A1 TYR 115 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.73 2d37A1 ASP 116 H 0.18 0.42 0.32 -0.55 8.40 8.78 2d37A1 ASP 116 HA -0.02 0.10 0.40 -0.75 4.63 4.36 2d37A1 ASP 116 HB2 0.03 0.09 -0.25 -0.04 2.71 2.53 2d37A1 ASP 116 HB3 0.11 -0.07 -0.11 -0.04 2.70 2.59 2d37A1 THR 117 H -0.00 0.27 0.18 -0.55 8.28 8.18 2d37A1 THR 117 HA -0.02 0.39 0.69 -0.75 4.39 4.70 2d37A1 THR 117 HB -0.03 -0.06 -0.01 -0.04 4.32 4.18 2d37A1 THR 117 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.02 2d37A1 ILE 118 H -0.03 0.45 0.14 -0.55 8.25 8.27 2d37A1 ILE 118 HA -0.02 0.18 0.94 -0.75 4.18 4.53 2d37A1 ILE 118 HB -0.03 -0.07 0.11 -0.04 1.89 1.86 2d37A1 ILE 118 HG12 0.00 0.05 -0.13 -0.04 1.49 1.38 2d37A1 ILE 118 HG13 0.00 -0.12 -0.75 -0.04 1.21 0.30 2d37A1 ILE 118 HG23 -0.03 0.03 -0.12 -0.04 0.93 0.77 2d37A1 ILE 118 HD13 0.02 0.01 -0.13 -0.04 0.88 0.73 2d37A1 ASP 119 H -0.02 0.18 0.11 -0.55 8.40 8.11 2d37A1 ASP 119 HA -0.03 0.13 0.78 -0.75 4.63 4.75 2d37A1 ASP 119 HB2 -0.02 -0.02 0.15 -0.04 2.71 2.78 2d37A1 ASP 119 HB3 -0.02 0.09 0.00 -0.04 2.70 2.73 2d37A1 VAL 120 H -0.05 0.62 0.25 -0.55 8.24 8.51 2d37A1 VAL 120 HA -0.05 0.09 0.68 -0.75 4.13 4.10 2d37A1 VAL 120 HB -0.15 -0.05 0.07 -0.04 2.12 1.94 2d37A1 VAL 120 HG13 -0.08 -0.01 -0.05 -0.04 0.97 0.78 2d37A1 VAL 120 HG23 -0.09 0.05 -0.27 -0.04 0.95 0.60 2d37A1 GLY 121 H -0.03 0.15 0.09 -0.55 8.43 8.09 2d37A1 GLY 121 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 2d37A1 GLY 121 HA3 -0.02 0.01 0.50 -0.51 4.01 4.00 2d37A1 ASP 122 H 0.05 0.13 0.20 -0.55 8.40 8.23 2d37A1 ASP 122 HA 0.01 0.19 0.53 -0.75 4.63 4.61 2d37A1 ASP 122 HB2 0.01 -0.06 0.21 -0.04 2.71 2.82 2d37A1 ASP 122 HB3 0.03 0.03 0.10 -0.04 2.70 2.82 2d37A1 HIS 123 H 0.09 0.47 -0.30 -0.55 8.41 8.12 2d37A1 HIS 123 HA -0.02 -0.01 0.97 -0.75 4.63 4.82 2d37A1 HIS 123 HB2 -0.12 0.07 -0.00 -0.04 3.26 3.17 2d37A1 HIS 123 HB3 -0.06 0.00 -0.06 -0.04 3.20 3.04 2d37A1 HIS 123 HD2 0.13 -0.04 -0.65 -0.04 6.97 6.36 2d37A1 HIS 123 HE1 0.03 0.02 -0.06 -0.04 7.75 7.70 2d37A1 SER 124 H 0.03 0.59 0.31 -0.55 8.46 8.84 2d37A1 SER 124 HA -0.03 0.23 0.82 -0.75 4.49 4.75 2d37A1 SER 124 HB2 -0.03 -0.01 -0.11 -0.04 3.95 3.77 2d37A1 SER 124 HB3 -0.04 -0.04 0.01 -0.04 3.93 3.82 2d37A1 ILE 125 H -0.06 0.78 0.21 -0.55 8.25 8.63 2d37A1 ILE 125 HA 0.09 0.14 0.76 -0.75 4.18 4.42 2d37A1 ILE 125 HB -0.03 -0.04 0.17 -0.04 1.89 1.95 2d37A1 ILE 125 HG12 -0.46 -0.02 -0.07 -0.04 1.49 0.90 2d37A1 ILE 125 HG13 -0.20 0.03 0.00 -0.04 1.21 1.00 2d37A1 ILE 125 HG23 0.15 0.01 -0.17 -0.04 0.93 0.88 2d37A1 ILE 125 HD13 -0.15 0.00 -0.06 -0.04 0.88 0.63 2d37A1 ILE 126 H -0.33 0.67 0.38 -0.55 8.25 8.42 2d37A1 ILE 126 HA -0.18 0.15 0.88 -0.75 4.18 4.28 2d37A1 ILE 126 HB -1.81 -0.06 0.10 -0.04 1.89 0.07 2d37A1 ILE 126 HG12 -0.50 0.06 -0.07 -0.04 1.49 0.94 2d37A1 ILE 126 HG13 -0.68 -0.01 -0.10 -0.04 1.21 0.38 2d37A1 ILE 126 HG23 -0.48 0.01 -0.21 -0.04 0.93 0.21 2d37A1 ILE 126 HD13 -0.12 -0.01 -0.19 -0.04 0.88 0.52 2d37A1 VAL 127 H 0.04 0.66 0.33 -0.55 8.24 8.72 2d37A1 VAL 127 HA 0.12 0.29 1.03 -0.75 4.13 4.81 2d37A1 VAL 127 HB 0.18 -0.08 0.13 -0.04 2.12 2.31 2d37A1 VAL 127 HG13 0.10 0.00 -0.19 -0.04 0.97 0.85 2d37A1 VAL 127 HG23 0.07 0.01 -0.29 -0.04 0.95 0.70 2d37A1 GLY 128 H 0.29 0.72 0.33 -0.55 8.43 9.22 2d37A1 GLY 128 HA2 0.16 0.21 0.86 -0.51 4.01 4.72 2d37A1 GLY 128 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.59 2d37A1 GLU 129 H 0.05 0.73 0.26 -0.55 8.60 9.10 2d37A1 GLU 129 HA -0.10 0.28 1.00 -0.75 4.29 4.72 2d37A1 GLU 129 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.10 2d37A1 GLU 129 HB3 0.06 -0.05 0.16 -0.04 1.99 2.12 2d37A1 GLU 129 HG2 0.00 0.06 -0.26 -0.04 2.34 2.10 2d37A1 GLU 129 HG3 -0.08 0.15 0.08 -0.04 2.34 2.46 2d37A1 VAL 130 H -0.03 0.62 0.26 -0.55 8.24 8.55 2d37A1 VAL 130 HA 0.00 0.03 0.52 -0.75 4.13 3.93 2d37A1 VAL 130 HB -0.00 0.04 0.13 -0.04 2.12 2.24 2d37A1 VAL 130 HG13 0.00 -0.00 -0.18 -0.04 0.97 0.75 2d37A1 VAL 130 HG23 0.06 0.00 -0.11 -0.04 0.95 0.85 2d37A1 ILE 131 H 0.02 0.54 0.55 -0.55 8.25 8.81 2d37A1 ILE 131 HA 0.02 0.13 0.79 -0.75 4.18 4.37 2d37A1 ILE 131 HB 0.07 0.01 0.03 -0.04 1.89 1.96 2d37A1 ILE 131 HG12 0.08 0.06 0.08 -0.04 1.49 1.67 2d37A1 ILE 131 HG13 0.19 -0.05 -0.06 -0.04 1.21 1.25 2d37A1 ILE 131 HG23 0.05 -0.02 -0.05 -0.04 0.93 0.87 2d37A1 ILE 131 HD13 0.08 0.02 -0.05 -0.04 0.88 0.89 2d37A1 ASP 132 H 0.00 0.42 0.35 -0.55 8.40 8.62 2d37A1 ASP 132 HA -0.15 0.15 0.52 -0.75 4.63 4.40 2d37A1 ASP 132 HB2 0.04 -0.11 -0.04 -0.04 2.71 2.56 2d37A1 ASP 132 HB3 -0.56 0.03 -0.02 -0.04 2.70 2.11 2d37A1 GLY 133 H -0.37 0.29 0.22 -0.55 8.43 8.03 2d37A1 GLY 133 HA2 -0.16 0.22 0.98 -0.51 4.01 4.54 2d37A1 GLY 133 HA3 -0.15 0.02 0.36 -0.51 4.01 3.73 2d37A1 TYR 134 H -0.14 0.60 0.34 -0.55 8.29 8.54 2d37A1 TYR 134 HA -0.15 0.16 0.94 -0.75 4.56 4.76 2d37A1 TYR 134 HB2 -0.88 -0.07 0.04 -0.04 3.06 2.12 2d37A1 TYR 134 HB3 -0.24 0.05 -0.08 -0.04 2.98 2.68 2d37A1 TYR 134 HD2 -0.56 0.07 -0.13 -0.04 7.15 6.49 2d37A1 TYR 134 HE2 -0.02 -0.02 -0.14 -0.04 6.85 6.64 2d37A1 GLN 135 H 0.01 0.23 0.10 -0.55 8.47 8.27 2d37A1 GLN 135 HA 0.05 0.17 1.02 -0.75 4.36 4.84 2d37A1 GLN 135 HB2 0.01 -0.05 0.08 -0.04 2.15 2.15 2d37A1 GLN 135 HB3 0.05 0.02 0.07 -0.04 2.02 2.12 2d37A1 GLN 135 HG2 0.03 -0.02 0.06 -0.04 2.40 2.42 2d37A1 GLN 135 HG3 0.05 -0.03 -0.02 -0.04 2.39 2.35 2d37A1 GLN 135 HE21 0.25 0.04 -0.04 -0.04 6.97 7.18 2d37A1 GLN 135 HE22 0.11 -0.08 -0.07 -0.04 7.69 7.61 2d37A1 ILE 136 H 0.08 0.41 0.07 -0.55 8.25 8.26 2d37A1 ILE 136 HA 0.07 0.02 0.35 -0.75 4.18 3.86 2d37A1 ILE 136 HB 0.06 0.10 -0.00 -0.04 1.89 2.01 2d37A1 ILE 136 HG12 0.15 -0.06 -0.25 -0.04 1.49 1.29 2d37A1 ILE 136 HG13 0.16 0.06 -0.14 -0.04 1.21 1.25 2d37A1 ILE 136 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.78 2d37A1 ILE 136 HD13 0.10 -0.02 -0.20 -0.04 0.88 0.72 2d37A1 ARG 137 H 0.11 0.53 0.19 -0.55 8.46 8.73 2d37A1 ARG 137 HA 0.08 0.09 0.84 -0.75 4.34 4.59 2d37A1 ARG 137 HB2 0.06 0.06 -0.08 -0.04 1.90 1.90 2d37A1 ARG 137 HB3 0.17 -0.04 0.13 -0.04 1.80 2.01 2d37A1 ARG 137 HG2 0.17 0.12 -0.15 -0.04 1.67 1.77 2d37A1 ARG 137 HG3 0.09 -0.11 0.08 -0.04 1.67 1.69 2d37A1 ARG 137 HD2 0.07 0.03 0.04 -0.04 3.22 3.31 2d37A1 ARG 137 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 2d37A1 ASP 138 H 0.09 0.14 0.15 -0.55 8.40 8.23 2d37A1 ASP 138 HA 0.18 0.17 0.61 -0.75 4.63 4.85 2d37A1 ASP 138 HB2 0.03 -0.02 0.09 -0.04 2.71 2.78 2d37A1 ASP 138 HB3 0.02 0.01 0.06 -0.04 2.70 2.75 2d37A1 ASN 139 H 0.09 0.04 -0.05 -0.55 8.53 8.07 2d37A1 ASN 139 HA -0.14 0.19 0.91 -0.75 4.76 4.96 2d37A1 ASN 139 HB2 0.02 -0.03 0.16 -0.04 2.88 2.99 2d37A1 ASN 139 HB3 -0.02 0.03 0.00 -0.04 2.79 2.76 2d37A1 ASN 139 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.99 2d37A1 ASN 139 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 2d37A1 PHE 140 H -0.47 0.39 0.20 -0.55 8.34 7.91 2d37A1 PHE 140 HA -0.07 0.09 0.63 -0.75 4.62 4.52 2d37A1 PHE 140 HB2 -0.41 -0.09 -0.05 -0.04 3.15 2.56 2d37A1 PHE 140 HB3 -0.21 0.08 -0.32 -0.04 3.06 2.57 2d37A1 PHE 140 HD2 -0.43 -0.03 -0.52 -0.04 7.28 6.26 2d37A1 PHE 140 HE2 -0.19 0.02 -0.06 -0.04 7.38 7.11 2d37A1 PHE 140 HZ -0.14 -0.01 -0.05 -0.04 7.32 7.08 2d37A1 THR 141 H 0.15 0.15 0.08 -0.55 8.28 8.10 2d37A1 THR 141 HA -0.03 0.22 0.90 -0.75 4.39 4.73 2d37A1 THR 141 HB 0.05 0.05 0.08 -0.04 4.32 4.46 2d37A1 THR 141 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.10 2d37A1 PRO 142 HA 0.33 0.01 0.38 -0.51 4.44 4.65 2d37A1 PRO 142 HB2 0.19 0.08 -0.02 -0.04 2.28 2.49 2d37A1 PRO 142 HB3 0.32 0.00 0.05 -0.04 2.02 2.35 2d37A1 PRO 142 HG2 0.07 -0.01 0.07 -0.04 2.03 2.13 2d37A1 PRO 142 HG3 0.07 0.05 0.04 -0.04 2.03 2.16 2d37A1 PRO 142 HD2 -0.03 0.09 0.25 -0.04 3.68 3.94 2d37A1 PRO 142 HD3 -0.06 0.18 0.01 -0.04 3.65 3.74 2d37A1 LEU 143 H 0.25 0.13 0.26 -0.55 8.37 8.46 2d37A1 LEU 143 HA 0.16 0.38 0.97 -0.75 4.35 5.10 2d37A1 LEU 143 HB2 0.15 -0.06 0.06 -0.04 1.64 1.75 2d37A1 LEU 143 HB3 0.21 -0.00 -0.07 -0.04 1.64 1.73 2d37A1 LEU 143 HG 0.26 0.01 0.01 -0.04 1.64 1.88 2d37A1 LEU 143 HD13 0.25 -0.01 -0.20 -0.04 0.93 0.93 2d37A1 LEU 143 HD23 0.16 0.04 -0.25 -0.04 0.89 0.79 2d37A1 VAL 144 H 0.15 0.69 0.29 -0.55 8.24 8.82 2d37A1 VAL 144 HA 0.08 0.17 0.86 -0.75 4.13 4.48 2d37A1 VAL 144 HB 0.01 0.01 -0.19 -0.04 2.12 1.91 2d37A1 VAL 144 HG13 0.03 -0.01 -0.28 -0.04 0.97 0.67 2d37A1 VAL 144 HG23 0.06 -0.00 -0.13 -0.04 0.95 0.84 2d37A1 TYR 145 H 0.10 0.80 0.30 -0.55 8.29 8.94 2d37A1 TYR 145 HA -0.20 0.32 0.98 -0.75 4.56 4.89 2d37A1 TYR 145 HB2 -0.29 -0.08 0.02 -0.04 3.06 2.67 2d37A1 TYR 145 HB3 -0.13 0.10 0.19 -0.04 2.98 3.10 2d37A1 TYR 145 HD2 -0.80 0.02 -0.20 -0.04 7.15 6.13 2d37A1 TYR 145 HE2 -0.23 0.05 -0.20 -0.04 6.85 6.42 2d37A1 MET 146 H -0.36 0.67 0.28 -0.55 8.47 8.51 2d37A1 MET 146 HA -0.22 0.17 0.47 -0.75 4.52 4.18 2d37A1 MET 146 HB2 -0.11 -0.04 -0.28 -0.04 2.15 1.69 2d37A1 MET 146 HB3 -0.05 -0.05 -0.04 -0.04 2.03 1.85 2d37A1 MET 146 HG2 -0.08 0.22 -0.02 -0.04 2.63 2.70 2d37A1 MET 146 HG3 -0.08 0.02 -0.44 -0.04 2.56 2.02 2d37A1 MET 146 HE3 -0.21 -0.02 -0.08 -0.04 2.10 1.76 2d37A1 ASN 147 H -0.19 0.33 0.24 -0.55 8.53 8.36 2d37A1 ASN 147 HA -0.09 0.01 0.45 -0.75 4.76 4.37 2d37A1 ASN 147 HB2 -0.04 0.16 -0.02 -0.04 2.88 2.94 2d37A1 ASN 147 HB3 -0.00 0.05 -0.05 -0.04 2.79 2.74 2d37A1 ASN 147 HD21 0.00 -0.04 0.03 -0.04 7.03 6.98 2d37A1 ASN 147 HD22 0.02 -0.00 0.03 -0.04 7.74 7.75 2d37A1 ARG 148 H -0.58 0.07 -0.19 -0.55 8.46 7.21 2d37A1 ARG 148 HA -0.19 -0.02 0.20 -0.75 4.34 3.58 2d37A1 ARG 148 HB2 -0.04 0.19 0.00 -0.04 1.90 2.01 2d37A1 ARG 148 HB3 0.03 -0.03 0.14 -0.04 1.80 1.90 2d37A1 ARG 148 HG2 0.06 -0.00 -0.02 -0.04 1.67 1.67 2d37A1 ARG 148 HG3 -0.04 -0.11 -0.34 -0.04 1.67 1.14 2d37A1 ARG 148 HD2 0.01 0.04 -0.08 -0.04 3.22 3.14 2d37A1 ARG 148 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 2d37A1 LYS 149 H -0.44 0.47 -0.43 -0.55 8.42 7.46 2d37A1 LYS 149 HA -0.13 0.13 0.90 -0.75 4.32 4.46 2d37A1 LYS 149 HB2 -0.30 0.14 0.02 -0.04 1.87 1.69 2d37A1 LYS 149 HB3 -0.51 -0.06 -0.01 -0.04 1.79 1.17 2d37A1 LYS 149 HG2 -0.12 -0.06 -0.04 -0.04 1.46 1.20 2d37A1 LYS 149 HG3 -0.11 0.03 -0.32 -0.04 1.46 1.02 2d37A1 LYS 149 HD2 0.02 0.08 0.01 -0.04 1.69 1.76 2d37A1 LYS 149 HD3 -0.10 -0.08 -0.02 -0.04 1.68 1.45 2d37A1 LYS 149 HE2 0.01 -0.06 0.01 -0.04 2.99 2.91 2d37A1 LYS 149 HE3 -0.03 -0.07 -0.00 -0.04 2.99 2.85 2d37A1 TYR 150 H 0.03 0.17 0.12 -0.55 8.29 8.06 2d37A1 TYR 150 HA 0.06 0.25 0.87 -0.75 4.56 4.98 2d37A1 TYR 150 HB2 0.03 -0.05 0.16 -0.04 3.06 3.15 2d37A1 TYR 150 HB3 0.05 0.01 -0.04 -0.04 2.98 2.96 2d37A1 TYR 150 HD2 -0.03 0.01 -0.10 -0.04 7.15 6.99 2d37A1 TYR 150 HE2 -0.17 0.03 -0.13 -0.04 6.85 6.54 2d37A1 TYR 151 H 0.22 0.82 0.32 -0.55 8.29 9.10 2d37A1 TYR 151 HA 0.05 0.07 0.77 -0.75 4.56 4.69 2d37A1 TYR 151 HB2 -0.01 0.02 0.07 -0.04 3.06 3.10 2d37A1 TYR 151 HB3 0.00 0.21 0.03 -0.04 2.98 3.18 2d37A1 TYR 151 HD2 -0.05 0.05 -0.03 -0.04 7.15 7.08 2d37A1 TYR 151 HE2 -0.07 0.10 -0.03 -0.04 6.85 6.80 2d37A1 LYS 152 H 0.14 0.08 0.18 -0.55 8.42 8.27 2d37A1 LYS 152 HA 0.11 0.29 0.80 -0.75 4.32 4.76 2d37A1 LYS 152 HB2 0.08 -0.05 0.04 -0.04 1.87 1.90 2d37A1 LYS 152 HB3 0.06 0.05 0.11 -0.04 1.79 1.96 2d37A1 LYS 152 HG2 0.08 0.08 0.02 -0.04 1.46 1.59 2d37A1 LYS 152 HG3 0.09 -0.05 -0.01 -0.04 1.46 1.45 2d37A1 LYS 152 HD2 0.05 -0.02 0.03 -0.04 1.69 1.71 2d37A1 LYS 152 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 2d37A1 LYS 152 HE2 0.04 -0.03 0.02 -0.04 2.99 2.98 2d37A1 LYS 152 HE3 0.05 -0.00 0.02 -0.04 2.99 3.02 2d37A1 LEU 153 H 0.05 0.19 0.11 -0.55 8.37 8.17 2d37A1 LEU 153 HA 0.01 0.10 0.64 -0.75 4.35 4.35 2d37A1 LEU 153 HB2 0.01 -0.03 -0.01 -0.04 1.64 1.57 2d37A1 LEU 153 HB3 -0.00 0.05 0.01 -0.04 1.64 1.65 2d37A1 LEU 153 HG 0.04 0.07 0.01 -0.04 1.64 1.72 2d37A1 LEU 153 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 2d37A1 LEU 153 HD23 0.03 -0.01 -0.26 -0.04 0.89 0.61 2d37A1 SER 154 H -0.01 0.15 0.11 -0.55 8.46 8.16 2d37A1 SER 154 HA 0.01 0.03 0.52 -0.75 4.49 4.30 2d37A1 SER 154 HB2 -0.02 0.01 0.15 -0.04 3.95 4.05 2d37A1 SER 154 HB3 -0.01 0.02 -0.04 -0.04 3.93 3.86 2d37A1 SER 155 H -0.00 0.16 0.10 -0.55 8.46 8.17 2d37A1 SER 155 HA -0.01 0.03 0.19 -0.75 4.49 3.94 2d37A1 SER 155 HB2 -0.01 -0.02 -0.61 -0.04 3.95 3.27 2d37A1 SER 155 HB3 -0.01 0.06 0.07 -0.04 3.93 4.00