============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 2 1.000 19.889 29.072 52.740 -99.200 -91.000 PHE 5 1.000 20.483 32.581 56.355 -99.200 -91.000 TRP 6 1.040 14.338 31.111 63.495 -99.200 -91.000 TRP6 6 1.020 13.726 30.019 65.502 -99.200 -91.000 PHE 7 1.000 22.185 38.018 64.423 -99.200 -91.000 TRP 11 1.040 20.055 39.886 79.460 -99.200 -91.000 TRP6 11 1.020 21.395 41.774 78.978 -99.200 -91.000 PHE 18 1.000 17.466 30.074 83.348 -99.200 -91.000 PHE 32 1.000 19.557 40.713 74.201 -99.200 -91.000 HIS 35 0.900 22.752 29.844 70.825 -99.200 -91.000 TRP 38 1.040 21.264 28.614 65.191 -99.200 -91.000 TRP6 38 1.020 19.813 28.314 67.034 -99.200 -91.000 PHE 54 1.000 36.054 27.699 62.499 -99.200 -91.000 HIS 61 0.900 38.147 38.590 57.108 -99.200 -91.000 TRP 70 1.040 29.181 33.586 67.676 -99.200 -91.000 TRP6 70 1.020 28.600 33.277 65.399 -99.200 -91.000 PHE 81 1.000 28.994 29.869 70.870 -99.200 -91.000 TRP 82 1.040 33.724 32.444 67.254 -99.200 -91.000 TRP6 82 1.020 35.882 33.399 67.117 -99.200 -91.000 HIS 84 0.900 28.123 23.342 68.425 -99.200 -91.000 TRP 86 1.040 31.659 26.084 58.893 -99.200 -91.000 TRP6 86 1.020 30.626 27.481 57.289 -99.200 -91.000 HIS 89 0.900 22.913 25.698 64.224 -99.200 -91.000 PHE 97 1.000 24.541 34.237 52.521 -99.200 -91.000 TYR 102 0.840 27.320 31.149 59.361 -99.200 -91.000 PHE 103 1.000 31.932 32.112 61.617 -99.200 -91.000 TYR 113 0.840 16.912 42.799 65.544 -99.200 -91.000 HIS 122 0.900 10.486 52.939 72.337 -99.200 -91.000 PHE 139 1.000 8.119 49.213 73.745 -99.200 -91.000 PHE 144 1.000 16.117 46.513 65.240 -99.200 -91.000 PHE 147 1.000 4.686 41.632 64.745 -99.200 -91.000 TYR 162 0.840 14.499 34.903 85.720 -99.200 -91.000 PHE 170 1.000 18.233 39.404 59.288 -99.200 -91.000 PHE 189 1.000 9.588 38.610 78.187 -99.200 -91.000 PHE 191 1.000 15.816 42.304 78.689 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j1fA1 GLU 0 HA -0.01 -0.07 0.17 -0.75 4.29 3.63 1j1fA1 GLU 0 HB2 0.14 0.07 0.03 -0.04 2.09 2.28 1j1fA1 GLU 0 HB3 0.04 -0.02 0.03 -0.04 1.99 2.00 1j1fA1 GLU 0 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 1j1fA1 GLU 0 HG3 0.02 0.01 0.02 -0.04 2.34 2.36 1j1fA1 PHE 1 H -0.27 0.23 0.18 -0.55 8.34 7.93 1j1fA1 PHE 1 HA -0.09 0.23 1.13 -0.75 4.62 5.13 1j1fA1 PHE 1 HB2 -0.23 -0.03 0.25 -0.04 3.15 3.10 1j1fA1 PHE 1 HB3 -0.13 0.04 -0.04 -0.04 3.06 2.89 1j1fA1 PHE 1 HD2 -0.26 0.03 -0.01 -0.04 7.28 7.00 1j1fA1 PHE 1 HE2 0.11 0.01 0.05 -0.04 7.38 7.51 1j1fA1 PHE 1 HZ 0.32 -0.01 0.03 -0.04 7.32 7.62 1j1fA1 ASP 2 H 0.03 0.50 0.37 -0.55 8.40 8.76 1j1fA1 ASP 2 HA -0.10 0.21 1.00 -0.75 4.63 4.99 1j1fA1 ASP 2 HB2 0.00 -0.02 0.15 -0.04 2.71 2.81 1j1fA1 ASP 2 HB3 -0.03 0.04 0.02 -0.04 2.70 2.69 1j1fA1 SER 3 H 0.07 0.31 0.19 -0.55 8.46 8.49 1j1fA1 SER 3 HA 0.18 0.06 0.21 -0.75 4.49 4.18 1j1fA1 SER 3 HB2 0.23 0.12 0.16 -0.04 3.95 4.42 1j1fA1 SER 3 HB3 0.14 0.13 0.00 -0.04 3.93 4.16 1j1fA1 PHE 4 H 0.40 0.61 0.27 -0.55 8.34 9.07 1j1fA1 PHE 4 HA 0.19 0.24 0.85 -0.75 4.62 5.15 1j1fA1 PHE 4 HB2 0.20 -0.04 -0.08 -0.04 3.15 3.19 1j1fA1 PHE 4 HB3 0.11 0.00 -0.27 -0.04 3.06 2.87 1j1fA1 PHE 4 HD2 0.09 0.05 -0.35 -0.04 7.28 7.03 1j1fA1 PHE 4 HE2 0.10 0.09 -0.15 -0.04 7.38 7.38 1j1fA1 PHE 4 HZ -0.10 0.02 -0.07 -0.04 7.32 7.12 1j1fA1 TRP 5 H 0.48 0.58 0.14 -0.55 7.97 8.63 1j1fA1 TRP 5 HA 0.05 0.15 0.77 -0.75 4.62 4.84 1j1fA1 TRP 5 HB2 0.18 0.09 0.12 -0.04 3.23 3.58 1j1fA1 TRP 5 HB3 -0.15 -0.03 -0.08 -0.04 3.23 2.92 1j1fA1 TRP 5 HD1 0.09 0.07 -0.38 -0.04 7.22 6.96 1j1fA1 TRP 5 HE1 0.05 -0.04 -0.13 -0.04 10.20 10.04 1j1fA1 TRP 5 HE3 0.12 -0.02 -0.12 -0.04 7.59 7.53 1j1fA1 TRP 5 HZ2 0.04 -0.03 -0.09 -0.04 7.44 7.33 1j1fA1 TRP 5 HZ3 0.18 -0.00 -0.12 -0.04 7.13 7.15 1j1fA1 TRP 5 HH2 0.07 0.02 -0.12 -0.04 7.19 7.12 1j1fA1 PHE 6 H 0.12 0.80 0.19 -0.55 8.34 8.90 1j1fA1 PHE 6 HA -0.29 0.12 0.94 -0.75 4.62 4.64 1j1fA1 PHE 6 HB2 -0.11 -0.02 0.00 -0.04 3.15 2.98 1j1fA1 PHE 6 HB3 -0.10 0.05 0.25 -0.04 3.06 3.22 1j1fA1 PHE 6 HD2 -0.37 -0.02 -0.03 -0.04 7.28 6.82 1j1fA1 PHE 6 HE2 -0.35 0.02 -0.18 -0.04 7.38 6.83 1j1fA1 PHE 6 HZ -0.24 0.00 -0.10 -0.04 7.32 6.95 1j1fA1 VAL 7 H -0.74 0.64 0.27 -0.55 8.24 7.86 1j1fA1 VAL 7 HA -0.58 0.19 0.88 -0.75 4.13 3.86 1j1fA1 VAL 7 HB -1.10 -0.10 0.14 -0.04 2.12 1.02 1j1fA1 VAL 7 HG13 -0.39 -0.00 -0.21 -0.04 0.97 0.33 1j1fA1 VAL 7 HG23 -1.09 0.03 -0.20 -0.04 0.95 -0.35 1j1fA1 GLN 8 H -0.43 0.66 0.42 -0.55 8.47 8.57 1j1fA1 GLN 8 HA -0.29 0.15 1.10 -0.75 4.36 4.58 1j1fA1 GLN 8 HB2 -0.25 -0.02 0.18 -0.04 2.15 2.02 1j1fA1 GLN 8 HB3 0.11 0.02 0.04 -0.04 2.02 2.15 1j1fA1 GLN 8 HG2 -0.51 0.01 -0.19 -0.04 2.40 1.67 1j1fA1 GLN 8 HG3 -0.88 -0.00 -0.16 -0.04 2.39 1.31 1j1fA1 GLN 8 HE21 0.15 0.36 0.12 -0.04 6.97 7.57 1j1fA1 GLN 8 HE22 -0.19 -0.04 -0.03 -0.04 7.69 7.39 1j1fA1 GLN 9 H 0.11 0.69 0.35 -0.55 8.47 9.07 1j1fA1 GLN 9 HA 0.20 0.26 1.12 -0.75 4.36 5.19 1j1fA1 GLN 9 HB2 0.08 0.02 -0.03 -0.04 2.15 2.17 1j1fA1 GLN 9 HB3 0.11 -0.05 -0.10 -0.04 2.02 1.94 1j1fA1 GLN 9 HG2 0.10 0.11 -0.14 -0.04 2.40 2.43 1j1fA1 GLN 9 HG3 0.06 -0.03 -0.17 -0.04 2.39 2.21 1j1fA1 GLN 9 HE21 0.11 -0.13 -0.02 -0.04 6.97 6.89 1j1fA1 GLN 9 HE22 0.20 0.17 -0.20 -0.04 7.69 7.82 1j1fA1 TRP 10 H 0.22 0.69 0.25 -0.55 7.97 8.58 1j1fA1 TRP 10 HA -0.64 0.14 0.66 -0.75 4.62 4.03 1j1fA1 TRP 10 HB2 -0.61 -0.01 -0.05 -0.04 3.23 2.52 1j1fA1 TRP 10 HB3 -0.07 0.03 0.21 -0.04 3.23 3.36 1j1fA1 TRP 10 HD1 0.18 0.10 0.06 -0.04 7.22 7.51 1j1fA1 TRP 10 HE1 -0.02 -0.04 -0.03 -0.04 10.20 10.07 1j1fA1 TRP 10 HE3 -0.85 0.04 -0.20 -0.04 7.59 6.55 1j1fA1 TRP 10 HZ2 -0.14 -0.00 -0.04 -0.04 7.44 7.22 1j1fA1 TRP 10 HZ3 -0.06 -0.13 -0.58 -0.04 7.13 6.32 1j1fA1 TRP 10 HH2 -0.04 0.13 -0.13 -0.04 7.19 7.10 1j1fA1 PRO 11 HA -0.17 -0.08 0.34 -0.51 4.44 4.02 1j1fA1 PRO 11 HB2 -0.41 0.20 0.17 -0.04 2.28 2.20 1j1fA1 PRO 11 HB3 -0.18 -0.10 0.17 -0.04 2.02 1.87 1j1fA1 PRO 11 HG2 -0.12 0.08 0.12 -0.04 2.03 2.07 1j1fA1 PRO 11 HG3 -0.06 -0.03 0.05 -0.04 2.03 1.95 1j1fA1 PRO 11 HD2 -0.53 0.11 0.12 -0.04 3.68 3.34 1j1fA1 PRO 11 HD3 -0.05 0.34 0.41 -0.04 3.65 4.31 1j1fA1 PRO 12 HA -0.29 0.08 0.33 -0.51 4.44 4.05 1j1fA1 PRO 12 HB2 -0.52 -0.09 -0.01 -0.04 2.28 1.61 1j1fA1 PRO 12 HB3 -0.30 0.07 0.05 -0.04 2.02 1.79 1j1fA1 PRO 12 HG2 -0.99 -0.03 0.05 -0.04 2.03 1.03 1j1fA1 PRO 12 HG3 -0.54 0.26 0.05 -0.04 2.03 1.75 1j1fA1 PRO 12 HD2 -2.52 -0.07 -0.15 -0.04 3.68 0.90 1j1fA1 PRO 12 HD3 -1.06 0.13 0.07 -0.04 3.65 2.75 1j1fA1 ALA 13 H -0.43 0.19 -0.20 -0.55 8.40 7.41 1j1fA1 ALA 13 HA -0.03 0.03 0.41 -0.75 4.34 3.99 1j1fA1 ALA 13 HB3 0.42 -0.00 0.10 -0.04 1.41 1.89 1j1fA1 VAL 14 H -0.01 0.51 -0.09 -0.55 8.24 8.09 1j1fA1 VAL 14 HA 0.18 0.00 0.33 -0.75 4.13 3.89 1j1fA1 VAL 14 HB -0.04 0.09 0.05 -0.04 2.12 2.18 1j1fA1 VAL 14 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.72 1j1fA1 VAL 14 HG23 0.05 0.05 -0.06 -0.04 0.95 0.95 1j1fA1 CYS 15 H -0.08 0.59 -0.18 -0.55 8.50 8.28 1j1fA1 CYS 15 HA -0.03 0.00 0.43 -0.75 4.58 4.24 1j1fA1 CYS 15 HB2 -0.12 0.17 -0.06 -0.04 2.97 2.91 1j1fA1 CYS 15 HB3 -0.09 0.03 0.00 -0.04 2.97 2.87 1j1fA1 SER 16 H -0.13 0.36 -0.48 -0.55 8.46 7.66 1j1fA1 SER 16 HA -0.20 0.04 0.33 -0.75 4.49 3.90 1j1fA1 SER 16 HB2 -0.43 -0.11 0.07 -0.04 3.95 3.44 1j1fA1 SER 16 HB3 -0.28 0.14 0.13 -0.04 3.93 3.88 1j1fA1 PHE 17 H 0.04 0.34 -0.57 -0.55 8.34 7.60 1j1fA1 PHE 17 HA -0.06 0.07 0.63 -0.75 4.62 4.50 1j1fA1 PHE 17 HB2 -0.04 0.19 0.06 -0.04 3.15 3.32 1j1fA1 PHE 17 HB3 -0.02 -0.09 0.06 -0.04 3.06 2.96 1j1fA1 PHE 17 HD2 -0.03 0.10 0.02 -0.04 7.28 7.32 1j1fA1 PHE 17 HE2 0.02 -0.05 -0.37 -0.04 7.38 6.94 1j1fA1 PHE 17 HZ 0.11 0.09 -0.18 -0.04 7.32 7.30 1j1fA1 GLN 18 H 0.01 0.45 -0.25 -0.55 8.47 8.14 1j1fA1 GLN 18 HA 0.03 -0.01 0.69 -0.75 4.36 4.32 1j1fA1 GLN 18 HB2 0.00 -0.08 0.12 -0.04 2.15 2.15 1j1fA1 GLN 18 HB3 -0.02 0.13 0.21 -0.04 2.02 2.29 1j1fA1 GLN 18 HG2 -0.02 0.22 0.02 -0.04 2.40 2.59 1j1fA1 GLN 18 HG3 -0.01 -0.12 0.08 -0.04 2.39 2.30 1j1fA1 GLN 18 HE21 -0.03 0.21 0.07 -0.04 6.97 7.17 1j1fA1 GLN 18 HE22 -0.03 0.30 0.05 -0.04 7.69 7.97 1j1fA1 LYS 19 H 0.01 0.22 0.10 -0.55 8.42 8.20 1j1fA1 LYS 19 HA -0.03 0.13 0.30 -0.75 4.32 3.96 1j1fA1 LYS 19 HB2 0.00 -0.04 0.08 -0.04 1.87 1.87 1j1fA1 LYS 19 HB3 -0.01 -0.05 0.10 -0.04 1.79 1.80 1j1fA1 LYS 19 HG2 0.02 0.17 0.05 -0.04 1.46 1.65 1j1fA1 LYS 19 HG3 0.01 -0.08 0.06 -0.04 1.46 1.41 1j1fA1 LYS 19 HD2 -0.03 -0.06 0.05 -0.04 1.69 1.61 1j1fA1 LYS 19 HD3 -0.06 0.14 -0.07 -0.04 1.68 1.66 1j1fA1 LYS 19 HE2 -0.01 -0.11 0.04 -0.04 2.99 2.87 1j1fA1 LYS 19 HE3 -0.07 -0.02 0.03 -0.04 2.99 2.89 1j1fA1 SER 20 H -0.01 0.16 -0.41 -0.55 8.46 7.66 1j1fA1 SER 20 HA -0.02 0.14 0.69 -0.75 4.49 4.54 1j1fA1 SER 20 HB2 -0.01 -0.07 0.06 -0.04 3.95 3.89 1j1fA1 SER 20 HB3 -0.01 0.05 -0.17 -0.04 3.93 3.76 1j1fA1 GLY 21 H -0.02 0.05 0.10 -0.55 8.43 8.01 1j1fA1 GLY 21 HA2 -0.02 -0.06 0.37 -0.51 4.01 3.78 1j1fA1 GLY 21 HA3 -0.02 0.13 0.54 -0.51 4.01 4.14 1j1fA1 SER 22 H -0.03 0.02 0.16 -0.55 8.46 8.06 1j1fA1 SER 22 HA -0.04 0.11 0.50 -0.75 4.49 4.31 1j1fA1 SER 22 HB2 -0.04 -0.01 0.04 -0.04 3.95 3.90 1j1fA1 SER 22 HB3 -0.03 -0.03 0.08 -0.04 3.93 3.91 1j1fA1 CYS 23 H -0.05 0.10 -0.02 -0.55 8.50 7.99 1j1fA1 CYS 23 HA -0.06 0.24 0.64 -0.75 4.58 4.64 1j1fA1 CYS 23 HB2 -0.05 0.20 -0.33 -0.04 2.97 2.76 1j1fA1 CYS 23 HB3 -0.06 -0.07 0.18 -0.04 2.97 2.97 1j1fA1 PRO 24 HA -0.05 0.01 0.41 -0.51 4.44 4.30 1j1fA1 PRO 24 HB2 -0.04 0.10 -0.03 -0.04 2.28 2.26 1j1fA1 PRO 24 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.02 1j1fA1 PRO 24 HG2 -0.04 0.20 -0.07 -0.04 2.03 2.07 1j1fA1 PRO 24 HG3 -0.04 -0.06 0.01 -0.04 2.03 1.90 1j1fA1 PRO 24 HD2 -0.06 0.22 -0.15 -0.04 3.68 3.65 1j1fA1 PRO 24 HD3 -0.05 0.08 -0.06 -0.04 3.65 3.58 1j1fA1 GLY 25 H -0.08 0.43 -0.38 -0.55 8.43 7.85 1j1fA1 GLY 25 HA2 -0.11 0.01 0.42 -0.51 4.01 3.82 1j1fA1 GLY 25 HA3 -0.12 0.05 0.27 -0.51 4.01 3.70 1j1fA1 SER 26 H -0.10 0.62 -0.21 -0.55 8.46 8.22 1j1fA1 SER 26 HA -0.16 0.03 0.35 -0.75 4.49 3.96 1j1fA1 SER 26 HB2 -0.08 0.01 0.05 -0.04 3.95 3.88 1j1fA1 SER 26 HB3 -0.09 -0.04 0.05 -0.04 3.93 3.81 1j1fA1 GLY 27 H -0.10 0.31 -0.44 -0.55 8.43 7.65 1j1fA1 GLY 27 HA2 -0.09 0.17 0.80 -0.51 4.01 4.38 1j1fA1 GLY 27 HA3 -0.07 -0.05 0.26 -0.51 4.01 3.64 1j1fA1 LEU 28 H -0.17 0.24 -0.08 -0.55 8.37 7.81 1j1fA1 LEU 28 HA -0.08 0.07 0.65 -0.75 4.35 4.24 1j1fA1 LEU 28 HB2 -0.20 0.03 0.17 -0.04 1.64 1.59 1j1fA1 LEU 28 HB3 -0.10 -0.04 0.12 -0.04 1.64 1.58 1j1fA1 LEU 28 HG -0.06 0.04 0.03 -0.04 1.64 1.60 1j1fA1 LEU 28 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 1j1fA1 LEU 28 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 1j1fA1 ARG 29 H -0.03 0.11 0.16 -0.55 8.46 8.15 1j1fA1 ARG 29 HA -0.17 0.22 0.91 -0.75 4.34 4.54 1j1fA1 ARG 29 HB2 0.05 -0.02 0.09 -0.04 1.90 1.99 1j1fA1 ARG 29 HB3 0.15 -0.03 0.22 -0.04 1.80 2.09 1j1fA1 ARG 29 HG2 -0.04 0.11 -0.34 -0.04 1.67 1.37 1j1fA1 ARG 29 HG3 0.03 -0.03 -0.03 -0.04 1.67 1.59 1j1fA1 ARG 29 HD2 0.04 -0.04 -0.04 -0.04 3.22 3.14 1j1fA1 ARG 29 HD3 0.15 -0.06 0.04 -0.04 3.22 3.31 1j1fA1 THR 30 H 0.04 0.26 0.05 -0.55 8.28 8.08 1j1fA1 THR 30 HA 0.49 0.10 0.77 -0.75 4.39 5.00 1j1fA1 THR 30 HB 0.18 0.01 -0.10 -0.04 4.32 4.37 1j1fA1 THR 30 HG23 0.13 0.01 -0.13 -0.04 1.22 1.20 1j1fA1 PHE 31 H 0.56 0.01 0.19 -0.55 8.34 8.54 1j1fA1 PHE 31 HA 0.38 0.22 0.69 -0.75 4.62 5.16 1j1fA1 PHE 31 HB2 0.15 -0.14 0.21 -0.04 3.15 3.34 1j1fA1 PHE 31 HB3 0.09 0.09 -0.01 -0.04 3.06 3.19 1j1fA1 PHE 31 HD2 0.08 -0.04 -0.20 -0.04 7.28 7.08 1j1fA1 PHE 31 HE2 -0.08 -0.00 -0.20 -0.04 7.38 7.05 1j1fA1 PHE 31 HZ -0.42 0.00 -0.19 -0.04 7.32 6.67 1j1fA1 THR 32 H 0.20 0.48 0.43 -0.55 8.28 8.84 1j1fA1 THR 32 HA 0.13 0.22 1.00 -0.75 4.39 4.98 1j1fA1 THR 32 HB 0.16 0.14 0.10 -0.04 4.32 4.68 1j1fA1 THR 32 HG23 0.12 0.03 -0.13 -0.04 1.22 1.19 1j1fA1 ILE 33 H -0.02 0.83 0.41 -0.55 8.25 8.92 1j1fA1 ILE 33 HA -0.41 0.07 0.73 -0.75 4.18 3.81 1j1fA1 ILE 33 HB -0.93 -0.00 0.10 -0.04 1.89 1.02 1j1fA1 ILE 33 HG12 -0.16 0.00 -0.07 -0.04 1.49 1.22 1j1fA1 ILE 33 HG13 -0.09 0.07 0.04 -0.04 1.21 1.20 1j1fA1 ILE 33 HG23 -1.53 -0.01 -0.30 -0.04 0.93 -0.96 1j1fA1 ILE 33 HD13 -0.08 -0.03 -0.23 -0.04 0.88 0.50 1j1fA1 HIS 34 H -0.32 0.65 0.48 -0.55 8.41 8.67 1j1fA1 HIS 34 HA 0.35 0.09 0.73 -0.75 4.63 5.04 1j1fA1 HIS 34 HB2 0.03 -0.05 -0.07 -0.04 3.26 3.13 1j1fA1 HIS 34 HB3 -0.25 0.07 0.05 -0.04 3.20 3.03 1j1fA1 HIS 34 HD2 0.64 0.00 -0.11 -0.04 6.97 7.46 1j1fA1 HIS 34 HE1 0.46 -0.00 -0.09 -0.04 7.75 8.07 1j1fA1 GLY 35 H -0.56 0.45 0.34 -0.55 8.43 8.12 1j1fA1 GLY 35 HA2 -0.16 0.07 0.38 -0.51 4.01 3.79 1j1fA1 GLY 35 HA3 0.06 0.06 0.30 -0.51 4.01 3.91 1j1fA1 LEU 36 H 0.22 0.23 0.08 -0.55 8.37 8.35 1j1fA1 LEU 36 HA -0.06 0.19 0.92 -0.75 4.35 4.65 1j1fA1 LEU 36 HB2 -0.27 -0.01 -0.03 -0.04 1.64 1.29 1j1fA1 LEU 36 HB3 -0.21 -0.03 0.15 -0.04 1.64 1.50 1j1fA1 LEU 36 HG -0.01 0.00 -0.22 -0.04 1.64 1.37 1j1fA1 LEU 36 HD13 -0.22 0.03 -0.16 -0.04 0.93 0.54 1j1fA1 LEU 36 HD23 -0.82 0.00 -0.08 -0.04 0.89 -0.05 1j1fA1 TRP 37 H 0.13 0.73 0.20 -0.55 7.97 8.49 1j1fA1 TRP 37 HA 0.07 0.27 1.00 -0.75 4.62 5.21 1j1fA1 TRP 37 HB2 0.04 -0.09 0.14 -0.04 3.23 3.28 1j1fA1 TRP 37 HB3 -0.05 0.11 -0.03 -0.04 3.23 3.23 1j1fA1 TRP 37 HD1 -0.45 0.06 -0.54 -0.04 7.22 6.25 1j1fA1 TRP 37 HE1 -0.47 0.02 -0.16 -0.04 10.20 9.55 1j1fA1 TRP 37 HE3 0.04 -0.02 -0.08 -0.04 7.59 7.49 1j1fA1 TRP 37 HZ2 -0.83 0.01 -0.14 -0.04 7.44 6.44 1j1fA1 TRP 37 HZ3 0.20 -0.01 -0.10 -0.04 7.13 7.19 1j1fA1 TRP 37 HH2 -0.02 -0.00 -0.10 -0.04 7.19 7.02 1j1fA1 PRO 38 HA -0.40 0.13 0.57 -0.51 4.44 4.23 1j1fA1 PRO 38 HB2 -0.17 0.02 0.04 -0.04 2.28 2.13 1j1fA1 PRO 38 HB3 -0.68 0.05 0.02 -0.04 2.02 1.37 1j1fA1 PRO 38 HG2 -0.16 0.04 -0.03 -0.04 2.03 1.84 1j1fA1 PRO 38 HG3 0.05 -0.02 -0.03 -0.04 2.03 2.00 1j1fA1 PRO 38 HD2 0.12 0.18 0.30 -0.04 3.68 4.23 1j1fA1 PRO 38 HD3 0.32 0.29 0.21 -0.04 3.65 4.43 1j1fA1 GLN 39 H -0.12 0.67 0.40 -0.55 8.47 8.88 1j1fA1 GLN 39 HA -0.12 0.25 0.98 -0.75 4.36 4.72 1j1fA1 GLN 39 HB2 -0.00 -0.11 -0.19 -0.04 2.15 1.81 1j1fA1 GLN 39 HB3 -0.13 -0.11 -0.15 -0.04 2.02 1.59 1j1fA1 GLN 39 HG2 -0.00 0.15 -0.32 -0.04 2.40 2.18 1j1fA1 GLN 39 HG3 -0.09 -0.04 -0.37 -0.04 2.39 1.85 1j1fA1 GLN 39 HE21 -0.36 -0.08 -0.18 -0.04 6.97 6.31 1j1fA1 GLN 39 HE22 0.03 0.29 -0.29 -0.04 7.69 7.67 1j1fA1 GLN 40 H -0.09 0.63 0.16 -0.55 8.47 8.62 1j1fA1 GLN 40 HA -0.01 -0.08 0.66 -0.75 4.36 4.17 1j1fA1 GLN 40 HB2 0.00 0.24 0.07 -0.04 2.15 2.42 1j1fA1 GLN 40 HB3 -0.04 0.01 0.05 -0.04 2.02 2.00 1j1fA1 GLN 40 HG2 -0.02 0.12 0.04 -0.04 2.40 2.50 1j1fA1 GLN 40 HG3 -0.03 -0.06 -0.19 -0.04 2.39 2.07 1j1fA1 GLN 40 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 1j1fA1 GLN 40 HE22 -0.02 0.00 -0.11 -0.04 7.69 7.52 1j1fA1 SER 41 H -0.01 0.14 0.10 -0.55 8.46 8.14 1j1fA1 SER 41 HA -0.01 0.03 0.32 -0.75 4.49 4.08 1j1fA1 SER 41 HB2 -0.03 0.23 -0.01 -0.04 3.95 4.09 1j1fA1 SER 41 HB3 -0.02 0.01 0.19 -0.04 3.93 4.07 1j1fA1 GLY 42 H -0.02 0.01 -0.20 -0.55 8.43 7.68 1j1fA1 GLY 42 HA2 0.00 -0.03 0.20 -0.51 4.01 3.68 1j1fA1 GLY 42 HA3 -0.00 0.13 0.43 -0.51 4.01 4.06 1j1fA1 THR 43 H -0.11 0.27 -0.46 -0.55 8.28 7.43 1j1fA1 THR 43 HA -0.22 0.16 0.87 -0.75 4.39 4.45 1j1fA1 THR 43 HB -0.09 0.02 -0.14 -0.04 4.32 4.07 1j1fA1 THR 43 HG23 -0.08 0.04 -0.10 -0.04 1.22 1.04 1j1fA1 SER 44 H -0.26 0.11 0.08 -0.55 8.46 7.84 1j1fA1 SER 44 HA -0.20 0.15 0.56 -0.75 4.49 4.24 1j1fA1 SER 44 HB2 -0.27 -0.05 0.06 -0.04 3.95 3.64 1j1fA1 SER 44 HB3 -0.22 0.12 -0.10 -0.04 3.93 3.69 1j1fA1 LEU 45 H -0.09 0.60 0.27 -0.55 8.37 8.60 1j1fA1 LEU 45 HA -0.11 0.05 0.61 -0.75 4.35 4.15 1j1fA1 LEU 45 HB2 -0.08 0.02 0.06 -0.04 1.64 1.61 1j1fA1 LEU 45 HB3 -0.08 -0.01 -0.05 -0.04 1.64 1.45 1j1fA1 LEU 45 HG -0.05 -0.10 -0.25 -0.04 1.64 1.20 1j1fA1 LEU 45 HD13 0.03 0.09 -0.19 -0.04 0.93 0.82 1j1fA1 LEU 45 HD23 -0.05 0.00 -0.05 -0.04 0.89 0.75 1j1fA1 THR 46 H -0.15 0.18 0.17 -0.55 8.28 7.92 1j1fA1 THR 46 HA -0.32 0.44 1.19 -0.75 4.39 4.95 1j1fA1 THR 46 HB -0.37 -0.04 0.10 -0.04 4.32 3.96 1j1fA1 THR 46 HG23 -0.40 0.01 -0.33 -0.04 1.22 0.45 1j1fA1 ASN 47 H -0.33 0.50 0.33 -0.55 8.53 8.48 1j1fA1 ASN 47 HA -0.21 0.19 0.41 -0.75 4.76 4.39 1j1fA1 ASN 47 HB2 -0.13 0.13 -0.05 -0.04 2.88 2.79 1j1fA1 ASN 47 HB3 -0.11 -0.04 0.16 -0.04 2.79 2.76 1j1fA1 ASN 47 HD21 -0.14 -0.03 -0.05 -0.04 7.03 6.76 1j1fA1 ASN 47 HD22 -0.14 0.05 -0.16 -0.04 7.74 7.45 1j1fA1 CYS 48 H -0.21 0.03 -0.24 -0.55 8.50 7.53 1j1fA1 CYS 48 HA -0.10 0.15 0.49 -0.75 4.58 4.36 1j1fA1 CYS 48 HB2 -0.18 -0.14 -0.43 -0.04 2.97 2.19 1j1fA1 CYS 48 HB3 -0.09 0.10 -0.13 -0.04 2.97 2.81 1j1fA1 PRO 49 HA -0.04 0.02 0.45 -0.51 4.44 4.36 1j1fA1 PRO 49 HB2 -0.02 -0.01 0.07 -0.04 2.28 2.29 1j1fA1 PRO 49 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 1j1fA1 PRO 49 HG2 -0.02 0.00 0.08 -0.04 2.03 2.05 1j1fA1 PRO 49 HG3 -0.03 0.06 0.07 -0.04 2.03 2.08 1j1fA1 PRO 49 HD2 -0.04 0.07 0.18 -0.04 3.68 3.85 1j1fA1 PRO 49 HD3 -0.06 0.21 0.24 -0.04 3.65 4.01 1j1fA1 GLY 50 H -0.00 0.24 0.21 -0.55 8.43 8.33 1j1fA1 GLY 50 HA2 0.04 0.06 0.41 -0.51 4.01 4.01 1j1fA1 GLY 50 HA3 -0.01 0.06 0.32 -0.51 4.01 3.88 1j1fA1 SER 51 H 0.25 0.09 0.12 -0.55 8.46 8.37 1j1fA1 SER 51 HA 0.14 0.10 0.46 -0.75 4.49 4.44 1j1fA1 SER 51 HB2 0.34 -0.07 0.08 -0.04 3.95 4.25 1j1fA1 SER 51 HB3 0.13 0.06 0.08 -0.04 3.93 4.16 1j1fA1 PRO 52 HA 0.25 0.07 0.49 -0.51 4.44 4.73 1j1fA1 PRO 52 HB2 0.09 0.01 -0.00 -0.04 2.28 2.33 1j1fA1 PRO 52 HB3 0.12 0.01 0.12 -0.04 2.02 2.23 1j1fA1 PRO 52 HG2 0.07 0.01 0.09 -0.04 2.03 2.15 1j1fA1 PRO 52 HG3 0.09 0.09 0.10 -0.04 2.03 2.27 1j1fA1 PRO 52 HD2 0.08 0.04 0.20 -0.04 3.68 3.96 1j1fA1 PRO 52 HD3 0.10 0.17 0.24 -0.04 3.65 4.13 1j1fA1 PHE 53 H 0.42 0.10 0.15 -0.55 8.34 8.46 1j1fA1 PHE 53 HA -0.21 0.04 0.38 -0.75 4.62 4.07 1j1fA1 PHE 53 HB2 0.33 0.10 0.17 -0.04 3.15 3.71 1j1fA1 PHE 53 HB3 0.12 -0.01 0.14 -0.04 3.06 3.27 1j1fA1 PHE 53 HD2 -0.03 0.03 -0.07 -0.04 7.28 7.18 1j1fA1 PHE 53 HE2 -0.18 0.01 -0.12 -0.04 7.38 7.05 1j1fA1 PHE 53 HZ 0.02 0.01 -0.10 -0.04 7.32 7.20 1j1fA1 ASP 54 H -0.82 0.16 0.08 -0.55 8.40 7.27 1j1fA1 ASP 54 HA -0.34 0.18 0.88 -0.75 4.63 4.60 1j1fA1 ASP 54 HB2 -0.18 0.23 -0.09 -0.04 2.71 2.62 1j1fA1 ASP 54 HB3 -0.31 -0.05 0.18 -0.04 2.70 2.48 1j1fA1 ILE 55 H -0.46 0.28 0.03 -0.55 8.25 7.54 1j1fA1 ILE 55 HA -0.52 0.08 0.30 -0.75 4.18 3.28 1j1fA1 ILE 55 HB -0.01 0.04 0.07 -0.04 1.89 1.95 1j1fA1 ILE 55 HG12 0.08 0.04 -0.03 -0.04 1.49 1.55 1j1fA1 ILE 55 HG13 -0.01 -0.02 -0.08 -0.04 1.21 1.05 1j1fA1 ILE 55 HG23 -0.06 0.02 -0.06 -0.04 0.93 0.80 1j1fA1 ILE 55 HD13 0.26 0.00 -0.02 -0.04 0.88 1.09 1j1fA1 THR 56 H -0.19 0.11 -0.34 -0.55 8.28 7.32 1j1fA1 THR 56 HA -0.07 0.09 0.41 -0.75 4.39 4.06 1j1fA1 THR 56 HB -0.06 0.05 0.08 -0.04 4.32 4.35 1j1fA1 THR 56 HG23 -0.06 0.01 0.02 -0.04 1.22 1.14 1j1fA1 LYS 57 H -0.24 0.48 -0.30 -0.55 8.42 7.80 1j1fA1 LYS 57 HA -0.06 0.13 0.51 -0.75 4.32 4.15 1j1fA1 LYS 57 HB2 -0.27 0.12 0.05 -0.04 1.87 1.73 1j1fA1 LYS 57 HB3 -0.11 -0.12 0.09 -0.04 1.79 1.60 1j1fA1 LYS 57 HG2 -0.19 -0.03 0.05 -0.04 1.46 1.26 1j1fA1 LYS 57 HG3 -0.18 -0.02 0.07 -0.04 1.46 1.29 1j1fA1 LYS 57 HD2 -0.07 -0.02 0.04 -0.04 1.69 1.61 1j1fA1 LYS 57 HD3 -0.08 0.02 -0.10 -0.04 1.68 1.48 1j1fA1 LYS 57 HE2 -0.08 -0.01 -0.02 -0.04 2.99 2.83 1j1fA1 LYS 57 HE3 -0.07 0.01 0.02 -0.04 2.99 2.91 1j1fA1 ILE 58 H -0.20 0.34 -0.33 -0.55 8.25 7.51 1j1fA1 ILE 58 HA -0.17 0.23 0.91 -0.75 4.18 4.40 1j1fA1 ILE 58 HB -0.45 -0.03 0.10 -0.04 1.89 1.47 1j1fA1 ILE 58 HG12 -0.41 -0.02 -0.05 -0.04 1.49 0.97 1j1fA1 ILE 58 HG13 -0.29 0.06 -0.17 -0.04 1.21 0.77 1j1fA1 ILE 58 HG23 -0.25 0.00 -0.22 -0.04 0.93 0.42 1j1fA1 ILE 58 HD13 -0.81 -0.00 -0.09 -0.04 0.88 -0.06 1j1fA1 SER 59 H -0.02 0.30 -0.19 -0.55 8.46 8.00 1j1fA1 SER 59 HA -0.04 0.05 0.38 -0.75 4.49 4.12 1j1fA1 SER 59 HB2 0.01 -0.00 0.06 -0.04 3.95 3.98 1j1fA1 SER 59 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 1j1fA1 HIS 60 H 0.29 0.14 -0.32 -0.55 8.41 7.97 1j1fA1 HIS 60 HA -0.02 0.11 0.44 -0.75 4.63 4.40 1j1fA1 HIS 60 HB2 -0.02 0.04 0.08 -0.04 3.26 3.32 1j1fA1 HIS 60 HB3 -0.03 0.02 0.06 -0.04 3.20 3.20 1j1fA1 HIS 60 HD2 -0.02 0.02 -0.11 -0.04 6.97 6.82 1j1fA1 HIS 60 HE1 -0.05 0.28 0.16 -0.04 7.75 8.09 1j1fA1 LEU 61 H -0.45 0.49 -0.45 -0.55 8.37 7.42 1j1fA1 LEU 61 HA -0.17 0.19 0.84 -0.75 4.35 4.45 1j1fA1 LEU 61 HB2 -0.41 0.12 0.03 -0.04 1.64 1.33 1j1fA1 LEU 61 HB3 -0.24 -0.04 0.11 -0.04 1.64 1.43 1j1fA1 LEU 61 HG -1.20 -0.08 -0.10 -0.04 1.64 0.22 1j1fA1 LEU 61 HD13 -0.15 0.03 -0.09 -0.04 0.93 0.67 1j1fA1 LEU 61 HD23 -0.10 0.03 -0.08 -0.04 0.89 0.70 1j1fA1 GLN 62 H -0.10 0.43 -0.22 -0.55 8.47 8.03 1j1fA1 GLN 62 HA -0.12 0.03 0.30 -0.75 4.36 3.81 1j1fA1 GLN 62 HB2 0.14 -0.03 0.04 -0.04 2.15 2.26 1j1fA1 GLN 62 HB3 0.04 0.02 0.12 -0.04 2.02 2.17 1j1fA1 GLN 62 HG2 0.01 0.20 0.12 -0.04 2.40 2.69 1j1fA1 GLN 62 HG3 0.04 -0.03 -0.07 -0.04 2.39 2.29 1j1fA1 GLN 62 HE21 0.03 -0.07 0.04 -0.04 6.97 6.92 1j1fA1 GLN 62 HE22 0.02 0.42 0.17 -0.04 7.69 8.25 1j1fA1 SER 63 H 0.00 0.18 -0.23 -0.55 8.46 7.86 1j1fA1 SER 63 HA 0.07 0.11 0.46 -0.75 4.49 4.37 1j1fA1 SER 63 HB2 0.03 0.02 0.07 -0.04 3.95 4.04 1j1fA1 SER 63 HB3 0.02 -0.00 0.08 -0.04 3.93 3.98 1j1fA1 GLN 64 H -0.01 0.12 -0.12 -0.55 8.47 7.91 1j1fA1 GLN 64 HA 0.05 0.09 0.42 -0.75 4.36 4.17 1j1fA1 GLN 64 HB2 -0.04 0.07 0.12 -0.04 2.15 2.26 1j1fA1 GLN 64 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 1j1fA1 GLN 64 HG2 0.02 0.04 0.03 -0.04 2.40 2.45 1j1fA1 GLN 64 HG3 0.00 -0.07 0.06 -0.04 2.39 2.34 1j1fA1 GLN 64 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1j1fA1 GLN 64 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1j1fA1 LEU 65 H -0.09 0.57 -0.17 -0.55 8.37 8.13 1j1fA1 LEU 65 HA 0.06 0.06 0.48 -0.75 4.35 4.20 1j1fA1 LEU 65 HB2 -0.66 0.02 0.01 -0.04 1.64 0.96 1j1fA1 LEU 65 HB3 -1.39 -0.01 -0.07 -0.04 1.64 0.13 1j1fA1 LEU 65 HG -0.31 0.07 -0.03 -0.04 1.64 1.32 1j1fA1 LEU 65 HD13 -1.10 -0.03 -0.12 -0.04 0.93 -0.37 1j1fA1 LEU 65 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 1j1fA1 ASN 66 H 0.19 0.52 -0.20 -0.55 8.53 8.49 1j1fA1 ASN 66 HA 0.49 -0.01 0.39 -0.75 4.76 4.88 1j1fA1 ASN 66 HB2 0.18 0.13 0.20 -0.04 2.88 3.35 1j1fA1 ASN 66 HB3 0.18 -0.02 0.04 -0.04 2.79 2.94 1j1fA1 ASN 66 HD21 0.23 -0.14 0.00 -0.04 7.03 7.08 1j1fA1 ASN 66 HD22 0.17 0.04 -0.05 -0.04 7.74 7.86 1j1fA1 THR 67 H 0.16 0.23 -0.43 -0.55 8.28 7.70 1j1fA1 THR 67 HA 0.13 0.10 0.64 -0.75 4.39 4.51 1j1fA1 THR 67 HB 0.10 0.02 0.16 -0.04 4.32 4.56 1j1fA1 THR 67 HG23 0.09 -0.01 -0.11 -0.04 1.22 1.15 1j1fA1 LEU 68 H 0.17 0.57 0.10 -0.55 8.37 8.66 1j1fA1 LEU 68 HA 0.16 0.18 0.81 -0.75 4.35 4.75 1j1fA1 LEU 68 HB2 0.15 0.02 0.07 -0.04 1.64 1.84 1j1fA1 LEU 68 HB3 0.12 -0.05 0.12 -0.04 1.64 1.78 1j1fA1 LEU 68 HG 0.10 -0.01 0.07 -0.04 1.64 1.76 1j1fA1 LEU 68 HD13 0.06 -0.02 0.02 -0.04 0.93 0.95 1j1fA1 LEU 68 HD23 0.10 0.02 -0.07 -0.04 0.89 0.89 1j1fA1 TRP 69 H 0.42 0.43 -0.10 -0.55 7.97 8.17 1j1fA1 TRP 69 HA 0.27 0.20 0.95 -0.75 4.62 5.29 1j1fA1 TRP 69 HB2 0.08 -0.10 -0.07 -0.04 3.23 3.10 1j1fA1 TRP 69 HB3 0.24 -0.05 0.16 -0.04 3.23 3.54 1j1fA1 TRP 69 HD1 0.47 0.13 -0.15 -0.04 7.22 7.63 1j1fA1 TRP 69 HE1 -0.70 0.14 -0.11 -0.04 10.20 9.50 1j1fA1 TRP 69 HE3 -0.00 -0.01 -0.08 -0.04 7.59 7.46 1j1fA1 TRP 69 HZ2 0.03 0.04 0.03 -0.04 7.44 7.50 1j1fA1 TRP 69 HZ3 -0.36 -0.02 -0.04 -0.04 7.13 6.67 1j1fA1 TRP 69 HH2 -0.14 -0.04 -0.03 -0.04 7.19 6.93 1j1fA1 PRO 70 HA 0.39 -0.06 0.55 -0.51 4.44 4.82 1j1fA1 PRO 70 HB2 0.14 0.11 0.00 -0.04 2.28 2.49 1j1fA1 PRO 70 HB3 0.21 0.19 0.10 -0.04 2.02 2.47 1j1fA1 PRO 70 HG2 0.19 -0.06 -0.25 -0.04 2.03 1.87 1j1fA1 PRO 70 HG3 0.15 0.07 -0.07 -0.04 2.03 2.14 1j1fA1 PRO 70 HD2 0.29 0.09 -0.33 -0.04 3.68 3.69 1j1fA1 PRO 70 HD3 0.29 0.17 -0.55 -0.04 3.65 3.52 1j1fA1 THR 71 H 0.11 -0.00 0.07 -0.55 8.28 7.90 1j1fA1 THR 71 HA -0.19 0.19 0.67 -0.75 4.39 4.30 1j1fA1 THR 71 HB -0.19 0.06 0.01 -0.04 4.32 4.15 1j1fA1 THR 71 HG23 -0.08 0.01 -0.46 -0.04 1.22 0.65 1j1fA1 VAL 72 H -0.17 0.10 0.11 -0.55 8.24 7.73 1j1fA1 VAL 72 HA -0.04 0.31 0.84 -0.75 4.13 4.49 1j1fA1 VAL 72 HB -0.07 -0.07 0.09 -0.04 2.12 2.03 1j1fA1 VAL 72 HG13 0.02 0.05 -0.17 -0.04 0.97 0.84 1j1fA1 VAL 72 HG23 -0.09 -0.01 -0.16 -0.04 0.95 0.66 1j1fA1 LEU 73 H -0.18 -0.14 0.04 -0.55 8.37 7.55 1j1fA1 LEU 73 HA -0.09 0.21 0.82 -0.75 4.35 4.53 1j1fA1 LEU 73 HB2 -0.17 -0.10 0.09 -0.04 1.64 1.41 1j1fA1 LEU 73 HB3 -0.10 0.08 0.01 -0.04 1.64 1.59 1j1fA1 LEU 73 HG -0.15 -0.09 -0.04 -0.04 1.64 1.31 1j1fA1 LEU 73 HD13 -0.11 0.01 -0.03 -0.04 0.93 0.77 1j1fA1 LEU 73 HD23 -0.06 0.04 -0.12 -0.04 0.89 0.71 1j1fA1 ARG 74 H -0.15 -0.11 -0.07 -0.55 8.46 7.57 1j1fA1 ARG 74 HA -0.08 0.31 0.81 -0.75 4.34 4.63 1j1fA1 ARG 74 HB2 -0.13 -0.02 0.07 -0.04 1.90 1.79 1j1fA1 ARG 74 HB3 -0.08 -0.18 0.21 -0.04 1.80 1.71 1j1fA1 ARG 74 HG2 -0.08 0.12 -0.06 -0.04 1.67 1.60 1j1fA1 ARG 74 HG3 -0.12 -0.07 -0.19 -0.04 1.67 1.24 1j1fA1 ARG 74 HD2 -0.13 -0.02 -0.00 -0.04 3.22 3.03 1j1fA1 ARG 74 HD3 -0.08 -0.02 0.02 -0.04 3.22 3.09 1j1fA1 ALA 75 H -0.08 -0.01 0.15 -0.55 8.40 7.92 1j1fA1 ALA 75 HA -0.06 0.34 0.96 -0.75 4.34 4.83 1j1fA1 ALA 75 HB3 -0.05 0.02 0.00 -0.04 1.41 1.35 1j1fA1 ASN 76 H -0.09 0.01 0.13 -0.55 8.53 8.03 1j1fA1 ASN 76 HA -0.13 0.21 0.86 -0.75 4.76 4.94 1j1fA1 ASN 76 HB2 -0.08 0.09 0.10 -0.04 2.88 2.95 1j1fA1 ASN 76 HB3 -0.10 -0.00 0.22 -0.04 2.79 2.87 1j1fA1 ASN 76 HD21 -0.07 0.03 0.01 -0.04 7.03 6.96 1j1fA1 ASN 76 HD22 -0.07 0.08 0.03 -0.04 7.74 7.74 1j1fA1 ASN 77 H -0.24 0.33 0.20 -0.55 8.53 8.27 1j1fA1 ASN 77 HA -0.28 0.07 0.45 -0.75 4.76 4.24 1j1fA1 ASN 77 HB2 -0.59 -0.04 0.14 -0.04 2.88 2.34 1j1fA1 ASN 77 HB3 -0.62 0.17 0.00 -0.04 2.79 2.30 1j1fA1 ASN 77 HD21 0.09 0.14 0.10 -0.04 7.03 7.32 1j1fA1 ASN 77 HD22 0.11 -0.04 0.07 -0.04 7.74 7.84 1j1fA1 GLN 78 H -0.66 0.14 -0.02 -0.55 8.47 7.37 1j1fA1 GLN 78 HA -1.13 0.11 0.39 -0.75 4.36 2.97 1j1fA1 GLN 78 HB2 -0.24 -0.01 0.07 -0.04 2.15 1.93 1j1fA1 GLN 78 HB3 -0.07 0.02 -0.04 -0.04 2.02 1.90 1j1fA1 GLN 78 HG2 0.07 0.02 0.02 -0.04 2.40 2.47 1j1fA1 GLN 78 HG3 -0.34 0.02 0.05 -0.04 2.39 2.07 1j1fA1 GLN 78 HE21 0.05 0.03 -0.00 -0.04 6.97 7.00 1j1fA1 GLN 78 HE22 0.04 0.03 0.01 -0.04 7.69 7.73 1j1fA1 GLN 79 H -0.26 0.11 -0.39 -0.55 8.47 7.38 1j1fA1 GLN 79 HA -0.09 0.06 0.41 -0.75 4.36 3.98 1j1fA1 GLN 79 HB2 -0.09 -0.05 0.09 -0.04 2.15 2.06 1j1fA1 GLN 79 HB3 -0.09 0.16 0.09 -0.04 2.02 2.14 1j1fA1 GLN 79 HG2 -0.01 0.03 -0.09 -0.04 2.40 2.29 1j1fA1 GLN 79 HG3 -0.01 -0.00 0.07 -0.04 2.39 2.40 1j1fA1 GLN 79 HE21 -0.02 0.03 0.01 -0.04 6.97 6.95 1j1fA1 GLN 79 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 1j1fA1 PHE 80 H -0.13 0.29 -0.26 -0.55 8.34 7.68 1j1fA1 PHE 80 HA 0.03 0.03 0.47 -0.75 4.62 4.39 1j1fA1 PHE 80 HB2 -0.08 -0.09 0.13 -0.04 3.15 3.06 1j1fA1 PHE 80 HB3 -0.24 0.23 0.18 -0.04 3.06 3.19 1j1fA1 PHE 80 HD2 0.27 0.00 -0.10 -0.04 7.28 7.42 1j1fA1 PHE 80 HE2 0.49 0.13 0.01 -0.04 7.38 7.97 1j1fA1 PHE 80 HZ 0.37 -0.02 0.11 -0.04 7.32 7.74 1j1fA1 TRP 81 H -0.50 0.43 -0.04 -0.55 7.97 7.32 1j1fA1 TRP 81 HA -0.64 0.10 0.37 -0.75 4.62 3.70 1j1fA1 TRP 81 HB2 -0.48 -0.00 0.08 -0.04 3.23 2.79 1j1fA1 TRP 81 HB3 -0.48 -0.05 0.01 -0.04 3.23 2.67 1j1fA1 TRP 81 HD1 -1.28 -0.00 -0.06 -0.04 7.22 5.84 1j1fA1 TRP 81 HE1 0.00 0.72 0.05 -0.04 10.20 10.93 1j1fA1 TRP 81 HE3 -0.09 -0.04 -0.04 -0.04 7.59 7.38 1j1fA1 TRP 81 HZ2 0.05 0.13 -0.54 -0.04 7.44 7.04 1j1fA1 TRP 81 HZ3 -0.06 -0.03 -0.06 -0.04 7.13 6.95 1j1fA1 TRP 81 HH2 -0.01 0.04 -0.07 -0.04 7.19 7.11 1j1fA1 SER 82 H -0.39 0.63 -0.16 -0.55 8.46 7.99 1j1fA1 SER 82 HA -1.15 -0.05 0.42 -0.75 4.49 2.95 1j1fA1 SER 82 HB2 -0.59 -0.00 0.11 -0.04 3.95 3.42 1j1fA1 SER 82 HB3 -0.16 0.13 0.17 -0.04 3.93 4.03 1j1fA1 HIS 83 H 0.10 0.53 -0.15 -0.55 8.41 8.35 1j1fA1 HIS 83 HA 0.06 0.00 0.45 -0.75 4.63 4.38 1j1fA1 HIS 83 HB2 0.10 0.00 0.15 -0.04 3.26 3.47 1j1fA1 HIS 83 HB3 0.21 0.13 0.21 -0.04 3.20 3.71 1j1fA1 HIS 83 HD2 0.06 -0.01 0.02 -0.04 6.97 6.99 1j1fA1 HIS 83 HE1 0.22 0.02 -0.07 -0.04 7.75 7.87 1j1fA1 GLU 84 H 0.20 0.61 -0.10 -0.55 8.60 8.76 1j1fA1 GLU 84 HA 0.34 0.03 0.46 -0.75 4.29 4.37 1j1fA1 GLU 84 HB2 0.16 0.08 0.18 -0.04 2.09 2.47 1j1fA1 GLU 84 HB3 0.58 -0.10 0.09 -0.04 1.99 2.52 1j1fA1 GLU 84 HG2 0.12 0.10 0.11 -0.04 2.34 2.63 1j1fA1 GLU 84 HG3 0.37 0.16 0.09 -0.04 2.34 2.92 1j1fA1 TRP 85 H 0.30 0.54 -0.19 -0.55 7.97 8.08 1j1fA1 TRP 85 HA -0.07 -0.04 0.58 -0.75 4.62 4.34 1j1fA1 TRP 85 HB2 0.47 -0.01 0.10 -0.04 3.23 3.75 1j1fA1 TRP 85 HB3 0.18 0.10 0.22 -0.04 3.23 3.68 1j1fA1 TRP 85 HD1 0.23 -0.06 -0.11 -0.04 7.22 7.24 1j1fA1 TRP 85 HE1 0.09 0.60 -0.19 -0.04 10.20 10.65 1j1fA1 TRP 85 HE3 -0.45 0.02 0.02 -0.04 7.59 7.14 1j1fA1 TRP 85 HZ2 0.03 -0.03 -0.03 -0.04 7.44 7.37 1j1fA1 TRP 85 HZ3 -0.34 0.09 -0.13 -0.04 7.13 6.71 1j1fA1 TRP 85 HH2 0.01 0.11 -0.10 -0.04 7.19 7.18 1j1fA1 THR 86 H 0.11 0.62 0.06 -0.55 8.28 8.53 1j1fA1 THR 86 HA -0.30 0.07 0.40 -0.75 4.39 3.81 1j1fA1 THR 86 HB -0.05 0.06 0.15 -0.04 4.32 4.43 1j1fA1 THR 86 HG23 -0.05 -0.00 -0.06 -0.04 1.22 1.06 1j1fA1 LYS 87 H -0.27 0.51 -0.16 -0.55 8.42 7.95 1j1fA1 LYS 87 HA -0.36 0.06 0.80 -0.75 4.32 4.06 1j1fA1 LYS 87 HB2 -0.52 -0.02 0.09 -0.04 1.87 1.38 1j1fA1 LYS 87 HB3 -0.54 0.09 0.11 -0.04 1.79 1.40 1j1fA1 LYS 87 HG2 -1.15 0.04 -0.09 -0.04 1.46 0.22 1j1fA1 LYS 87 HG3 -0.44 -0.06 0.11 -0.04 1.46 1.03 1j1fA1 LYS 87 HD2 -0.17 -0.02 -0.01 -0.04 1.69 1.45 1j1fA1 LYS 87 HD3 -0.17 0.01 -0.05 -0.04 1.68 1.42 1j1fA1 LYS 87 HE2 -0.37 0.02 -0.06 -0.04 2.99 2.53 1j1fA1 LYS 87 HE3 -0.22 -0.00 -0.03 -0.04 2.99 2.69 1j1fA1 HIS 88 H -0.20 0.29 -0.08 -0.55 8.41 7.88 1j1fA1 HIS 88 HA -0.21 0.30 1.16 -0.75 4.63 5.13 1j1fA1 HIS 88 HB2 0.16 0.11 0.23 -0.04 3.26 3.73 1j1fA1 HIS 88 HB3 0.17 0.05 0.14 -0.04 3.20 3.51 1j1fA1 HIS 88 HD2 0.06 -0.02 0.01 -0.04 6.97 6.98 1j1fA1 HIS 88 HE1 -1.24 -0.02 -0.11 -0.04 7.75 6.33 1j1fA1 GLY 89 H -0.27 0.38 0.42 -0.55 8.43 8.42 1j1fA1 GLY 89 HA2 -0.97 0.06 0.42 -0.51 4.01 3.02 1j1fA1 GLY 89 HA3 -1.28 -0.05 0.43 -0.51 4.01 2.59 1j1fA1 THR 90 H -1.05 0.50 -0.15 -0.55 8.28 7.03 1j1fA1 THR 90 HA -0.85 -0.05 0.37 -0.75 4.39 3.10 1j1fA1 THR 90 HB -0.29 0.08 -0.28 -0.04 4.32 3.79 1j1fA1 THR 90 HG23 -0.63 -0.00 -0.07 -0.04 1.22 0.48 1j1fA1 CYS 91 H -0.36 0.41 -0.50 -0.55 8.50 7.50 1j1fA1 CYS 91 HA -0.13 0.07 0.34 -0.75 4.58 4.10 1j1fA1 CYS 91 HB2 -0.17 0.26 0.11 -0.04 2.97 3.12 1j1fA1 CYS 91 HB3 -0.12 -0.06 0.03 -0.04 2.97 2.79 1j1fA1 SER 92 H -0.24 0.47 -0.35 -0.55 8.46 7.79 1j1fA1 SER 92 HA -0.19 0.19 0.90 -0.75 4.49 4.63 1j1fA1 SER 92 HB2 -0.03 -0.06 0.17 -0.04 3.95 3.99 1j1fA1 SER 92 HB3 -0.85 0.02 -0.03 -0.04 3.93 3.04 1j1fA1 GLU 93 H -0.05 0.45 -0.13 -0.55 8.60 8.32 1j1fA1 GLU 93 HA 0.28 0.42 0.40 -0.75 4.29 4.63 1j1fA1 GLU 93 HB2 0.07 0.00 0.15 -0.04 2.09 2.28 1j1fA1 GLU 93 HB3 0.06 0.16 0.12 -0.04 1.99 2.29 1j1fA1 GLU 93 HG2 0.18 0.02 -0.07 -0.04 2.34 2.43 1j1fA1 GLU 93 HG3 0.35 -0.08 0.08 -0.04 2.34 2.65 1j1fA1 SER 94 H 0.16 0.15 -0.50 -0.55 8.46 7.73 1j1fA1 SER 94 HA 0.09 0.04 0.35 -0.75 4.49 4.21 1j1fA1 SER 94 HB2 0.08 -0.01 0.04 -0.04 3.95 4.02 1j1fA1 SER 94 HB3 0.11 0.03 0.03 -0.04 3.93 4.07 1j1fA1 THR 95 H 0.22 0.27 -0.30 -0.55 8.28 7.93 1j1fA1 THR 95 HA -0.04 0.19 0.94 -0.75 4.39 4.73 1j1fA1 THR 95 HB -0.29 -0.04 0.04 -0.04 4.32 3.99 1j1fA1 THR 95 HG23 0.06 -0.01 -0.17 -0.04 1.22 1.05 1j1fA1 PHE 96 H 0.29 0.47 0.12 -0.55 8.34 8.66 1j1fA1 PHE 96 HA 0.15 0.11 0.97 -0.75 4.62 5.10 1j1fA1 PHE 96 HB2 0.24 0.08 0.06 -0.04 3.15 3.49 1j1fA1 PHE 96 HB3 0.23 -0.09 -0.10 -0.04 3.06 3.06 1j1fA1 PHE 96 HD2 0.20 -0.02 -0.07 -0.04 7.28 7.35 1j1fA1 PHE 96 HE2 0.27 0.06 -0.09 -0.04 7.38 7.58 1j1fA1 PHE 96 HZ 0.11 0.19 -0.25 -0.04 7.32 7.33 1j1fA1 ASN 97 H 0.19 0.13 0.06 -0.55 8.53 8.36 1j1fA1 ASN 97 HA 0.25 0.21 0.51 -0.75 4.76 4.97 1j1fA1 ASN 97 HB2 0.07 -0.09 0.17 -0.04 2.88 2.99 1j1fA1 ASN 97 HB3 0.10 0.16 0.10 -0.04 2.79 3.11 1j1fA1 ASN 97 HD21 0.06 0.03 0.03 -0.04 7.03 7.11 1j1fA1 ASN 97 HD22 0.05 0.11 0.04 -0.04 7.74 7.90 1j1fA1 GLN 98 H -0.07 0.18 0.15 -0.55 8.47 8.19 1j1fA1 GLN 98 HA -0.40 0.14 0.32 -0.75 4.36 3.66 1j1fA1 GLN 98 HB2 -0.97 0.09 0.13 -0.04 2.15 1.36 1j1fA1 GLN 98 HB3 -0.36 -0.03 0.09 -0.04 2.02 1.68 1j1fA1 GLN 98 HG2 -0.13 -0.02 -0.18 -0.04 2.40 2.03 1j1fA1 GLN 98 HG3 -1.19 0.05 0.01 -0.04 2.39 1.21 1j1fA1 GLN 98 HE21 -0.93 0.08 -0.28 -0.04 6.97 5.80 1j1fA1 GLN 98 HE22 -0.48 -0.02 -0.17 -0.04 7.69 6.99 1j1fA1 ALA 99 H 0.01 0.09 -0.16 -0.55 8.40 7.79 1j1fA1 ALA 99 HA 0.09 0.08 0.36 -0.75 4.34 4.11 1j1fA1 ALA 99 HB3 0.09 0.03 0.09 -0.04 1.41 1.58 1j1fA1 ALA 100 H 0.16 0.08 -0.26 -0.55 8.40 7.82 1j1fA1 ALA 100 HA 0.14 0.07 0.43 -0.75 4.34 4.22 1j1fA1 ALA 100 HB3 0.27 0.03 0.06 -0.04 1.41 1.73 1j1fA1 TYR 101 H 0.35 0.57 -0.25 -0.55 8.29 8.41 1j1fA1 TYR 101 HA -0.11 0.08 0.37 -0.75 4.56 4.15 1j1fA1 TYR 101 HB2 0.35 0.14 -0.06 -0.04 3.06 3.45 1j1fA1 TYR 101 HB3 0.24 0.02 0.08 -0.04 2.98 3.28 1j1fA1 TYR 101 HD2 -0.34 0.01 -0.06 -0.04 7.15 6.71 1j1fA1 TYR 101 HE2 -0.13 0.06 -0.05 -0.04 6.85 6.68 1j1fA1 PHE 102 H 0.34 0.53 -0.09 -0.55 8.34 8.57 1j1fA1 PHE 102 HA -0.01 0.05 0.46 -0.75 4.62 4.37 1j1fA1 PHE 102 HB2 -0.05 0.11 0.12 -0.04 3.15 3.29 1j1fA1 PHE 102 HB3 -0.14 -0.04 -0.02 -0.04 3.06 2.82 1j1fA1 PHE 102 HD2 -0.13 0.13 0.01 -0.04 7.28 7.25 1j1fA1 PHE 102 HE2 -0.54 -0.01 -0.02 -0.04 7.38 6.76 1j1fA1 PHE 102 HZ 0.09 0.15 -0.02 -0.04 7.32 7.51 1j1fA1 LYS 103 H 0.09 0.45 -0.26 -0.55 8.42 8.15 1j1fA1 LYS 103 HA -0.01 -0.02 0.44 -0.75 4.32 3.97 1j1fA1 LYS 103 HB2 0.07 -0.02 0.10 -0.04 1.87 1.98 1j1fA1 LYS 103 HB3 0.05 0.10 0.17 -0.04 1.79 2.06 1j1fA1 LYS 103 HG2 0.04 -0.02 -0.03 -0.04 1.46 1.41 1j1fA1 LYS 103 HG3 -0.02 0.05 -0.21 -0.04 1.46 1.24 1j1fA1 LYS 103 HD2 -0.02 -0.07 0.10 -0.04 1.69 1.65 1j1fA1 LYS 103 HD3 0.03 -0.03 0.02 -0.04 1.68 1.65 1j1fA1 LYS 103 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 1j1fA1 LYS 103 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.94 1j1fA1 LEU 104 H -0.14 0.50 -0.31 -0.55 8.37 7.88 1j1fA1 LEU 104 HA -0.28 0.02 0.40 -0.75 4.35 3.74 1j1fA1 LEU 104 HB2 -0.35 0.15 0.16 -0.04 1.64 1.56 1j1fA1 LEU 104 HB3 -0.56 0.11 0.15 -0.04 1.64 1.31 1j1fA1 LEU 104 HG -0.77 -0.05 -0.10 -0.04 1.64 0.68 1j1fA1 LEU 104 HD13 -0.37 0.08 0.05 -0.04 0.93 0.65 1j1fA1 LEU 104 HD23 -1.22 -0.02 -0.04 -0.04 0.89 -0.43 1j1fA1 ALA 105 H -0.36 0.44 -0.16 -0.55 8.40 7.78 1j1fA1 ALA 105 HA -0.60 0.04 0.34 -0.75 4.34 3.36 1j1fA1 ALA 105 HB3 -0.23 0.02 0.02 -0.04 1.41 1.18 1j1fA1 VAL 106 H -0.09 0.47 -0.25 -0.55 8.24 7.82 1j1fA1 VAL 106 HA -0.01 0.02 0.39 -0.75 4.13 3.78 1j1fA1 VAL 106 HB -0.04 0.11 0.16 -0.04 2.12 2.31 1j1fA1 VAL 106 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.78 1j1fA1 VAL 106 HG23 0.04 0.02 -0.04 -0.04 0.95 0.92 1j1fA1 ASP 107 H -0.16 0.66 -0.09 -0.55 8.40 8.27 1j1fA1 ASP 107 HA -0.08 -0.02 0.38 -0.75 4.63 4.16 1j1fA1 ASP 107 HB2 -0.20 0.13 0.14 -0.04 2.71 2.75 1j1fA1 ASP 107 HB3 -0.12 -0.02 -0.01 -0.04 2.70 2.50 1j1fA1 MET 108 H -0.46 0.61 -0.22 -0.55 8.47 7.86 1j1fA1 MET 108 HA -0.36 0.04 0.35 -0.75 4.52 3.80 1j1fA1 MET 108 HB2 -1.49 0.07 0.12 -0.04 2.15 0.80 1j1fA1 MET 108 HB3 -1.73 -0.06 -0.07 -0.04 2.03 0.12 1j1fA1 MET 108 HG2 -1.14 -0.02 -0.06 -0.04 2.63 1.36 1j1fA1 MET 108 HG3 -0.81 0.17 0.02 -0.04 2.56 1.90 1j1fA1 MET 108 HE3 -1.31 0.01 -0.14 -0.04 2.10 0.61 1j1fA1 ARG 109 H -0.22 0.51 -0.23 -0.55 8.46 7.97 1j1fA1 ARG 109 HA 0.28 0.04 0.36 -0.75 4.34 4.27 1j1fA1 ARG 109 HB2 0.24 -0.02 0.07 -0.04 1.90 2.15 1j1fA1 ARG 109 HB3 0.06 0.10 0.17 -0.04 1.80 2.08 1j1fA1 ARG 109 HG2 0.11 -0.03 0.01 -0.04 1.67 1.72 1j1fA1 ARG 109 HG3 0.10 -0.02 -0.28 -0.04 1.67 1.43 1j1fA1 ARG 109 HD2 0.16 0.02 0.06 -0.04 3.22 3.42 1j1fA1 ARG 109 HD3 0.12 -0.05 -0.07 -0.04 3.22 3.18 1j1fA1 ASN 110 H -0.02 0.54 -0.11 -0.55 8.53 8.40 1j1fA1 ASN 110 HA 0.06 0.00 0.40 -0.75 4.76 4.47 1j1fA1 ASN 110 HB2 -0.01 0.09 0.11 -0.04 2.88 3.03 1j1fA1 ASN 110 HB3 0.02 -0.06 0.05 -0.04 2.79 2.76 1j1fA1 ASN 110 HD21 0.02 -0.10 -0.03 -0.04 7.03 6.87 1j1fA1 ASN 110 HD22 -0.00 -0.01 -0.09 -0.04 7.74 7.60 1j1fA1 ASN 111 H -0.00 0.38 -0.52 -0.55 8.53 7.84 1j1fA1 ASN 111 HA 0.08 0.10 0.79 -0.75 4.76 4.97 1j1fA1 ASN 111 HB2 0.01 0.08 0.06 -0.04 2.88 3.00 1j1fA1 ASN 111 HB3 0.08 -0.06 0.14 -0.04 2.79 2.92 1j1fA1 ASN 111 HD21 -0.03 -0.14 -0.04 -0.04 7.03 6.79 1j1fA1 ASN 111 HD22 -0.06 0.00 -0.15 -0.04 7.74 7.49 1j1fA1 TYR 112 H 0.12 0.39 -0.44 -0.55 8.29 7.81 1j1fA1 TYR 112 HA -0.45 0.13 0.74 -0.75 4.56 4.23 1j1fA1 TYR 112 HB2 -0.18 0.08 -0.12 -0.04 3.06 2.80 1j1fA1 TYR 112 HB3 -0.05 -0.04 0.17 -0.04 2.98 3.01 1j1fA1 TYR 112 HD2 -0.47 -0.01 -0.05 -0.04 7.15 6.58 1j1fA1 TYR 112 HE2 -0.39 -0.03 -0.08 -0.04 6.85 6.32 1j1fA1 ASP 113 H 0.18 0.23 -0.16 -0.55 8.40 8.11 1j1fA1 ASP 113 HA 0.12 0.11 0.63 -0.75 4.63 4.74 1j1fA1 ASP 113 HB2 0.10 0.17 0.07 -0.04 2.71 3.02 1j1fA1 ASP 113 HB3 0.10 0.02 0.16 -0.04 2.70 2.94 1j1fA1 ILE 114 H 0.03 0.31 0.20 -0.55 8.25 8.25 1j1fA1 ILE 114 HA 0.01 0.13 0.31 -0.75 4.18 3.88 1j1fA1 ILE 114 HB -0.43 -0.08 0.14 -0.04 1.89 1.48 1j1fA1 ILE 114 HG12 -0.08 0.01 -0.05 -0.04 1.49 1.33 1j1fA1 ILE 114 HG13 -0.03 0.20 0.04 -0.04 1.21 1.37 1j1fA1 ILE 114 HG23 -0.40 0.00 -0.17 -0.04 0.93 0.32 1j1fA1 ILE 114 HD13 -0.88 -0.00 -0.01 -0.04 0.88 -0.05 1j1fA1 ILE 115 H 0.15 0.12 0.02 -0.55 8.25 8.00 1j1fA1 ILE 115 HA 0.10 0.10 0.39 -0.75 4.18 4.02 1j1fA1 ILE 115 HB 0.13 0.01 0.09 -0.04 1.89 2.08 1j1fA1 ILE 115 HG12 0.38 -0.12 0.14 -0.04 1.49 1.85 1j1fA1 ILE 115 HG13 0.20 0.15 0.10 -0.04 1.21 1.62 1j1fA1 ILE 115 HG23 0.05 0.02 0.01 -0.04 0.93 0.97 1j1fA1 ILE 115 HD13 0.04 0.01 -0.01 -0.04 0.88 0.88 1j1fA1 GLY 116 H 0.07 0.06 -0.37 -0.55 8.43 7.64 1j1fA1 GLY 116 HA2 -0.01 0.04 0.39 -0.51 4.01 3.92 1j1fA1 GLY 116 HA3 0.01 0.07 0.26 -0.51 4.01 3.84 1j1fA1 ALA 117 H 0.00 0.37 -0.27 -0.55 8.40 7.96 1j1fA1 ALA 117 HA -0.14 0.08 0.47 -0.75 4.34 4.00 1j1fA1 ALA 117 HB3 -0.14 0.03 0.04 -0.04 1.41 1.29 1j1fA1 LEU 118 H -0.01 0.25 -0.32 -0.55 8.37 7.75 1j1fA1 LEU 118 HA -0.03 0.13 0.66 -0.75 4.35 4.35 1j1fA1 LEU 118 HB2 0.07 0.00 -0.03 -0.04 1.64 1.64 1j1fA1 LEU 118 HB3 0.08 -0.03 -0.38 -0.04 1.64 1.27 1j1fA1 LEU 118 HG 0.07 0.17 -0.07 -0.04 1.64 1.76 1j1fA1 LEU 118 HD13 0.15 0.01 -0.12 -0.04 0.93 0.93 1j1fA1 LEU 118 HD23 0.20 0.01 -0.10 -0.04 0.89 0.96 1j1fA1 ARG 119 H -0.06 0.65 0.02 -0.55 8.46 8.52 1j1fA1 ARG 119 HA -0.07 -0.11 0.37 -0.75 4.34 3.77 1j1fA1 ARG 119 HB2 -0.04 0.05 0.14 -0.04 1.90 2.01 1j1fA1 ARG 119 HB3 -0.09 0.14 0.14 -0.04 1.80 1.95 1j1fA1 ARG 119 HG2 -0.08 0.00 -0.23 -0.04 1.67 1.33 1j1fA1 ARG 119 HG3 -0.04 -0.05 0.02 -0.04 1.67 1.56 1j1fA1 ARG 119 HD2 -0.04 0.03 -0.01 -0.04 3.22 3.16 1j1fA1 ARG 119 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1j1fA1 PRO 120 HA -0.20 0.04 0.45 -0.51 4.44 4.22 1j1fA1 PRO 120 HB2 -0.81 0.07 -0.05 -0.04 2.28 1.45 1j1fA1 PRO 120 HB3 -0.28 -0.01 0.07 -0.04 2.02 1.75 1j1fA1 PRO 120 HG2 -0.26 0.10 0.04 -0.04 2.03 1.87 1j1fA1 PRO 120 HG3 -0.18 -0.03 0.05 -0.04 2.03 1.82 1j1fA1 PRO 120 HD2 -0.35 0.18 -0.46 -0.04 3.68 3.01 1j1fA1 PRO 120 HD3 -0.17 0.15 0.05 -0.04 3.65 3.64 1j1fA1 HIS 121 H -0.56 0.34 -0.35 -0.55 8.41 7.29 1j1fA1 HIS 121 HA -0.22 0.13 0.67 -0.75 4.63 4.46 1j1fA1 HIS 121 HB2 -1.22 0.03 0.06 -0.04 3.26 2.09 1j1fA1 HIS 121 HB3 -0.89 -0.05 0.14 -0.04 3.20 2.36 1j1fA1 HIS 121 HD2 -0.45 0.12 0.13 -0.04 6.97 6.72 1j1fA1 HIS 121 HE1 -0.07 -0.03 -0.04 -0.04 7.75 7.57 1j1fA1 ALA 122 H -0.15 0.39 -0.50 -0.55 8.40 7.60 1j1fA1 ALA 122 HA -0.06 0.03 0.31 -0.75 4.34 3.87 1j1fA1 ALA 122 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 1j1fA1 ALA 123 H -0.11 0.45 -0.23 -0.55 8.40 7.97 1j1fA1 ALA 123 HA 0.07 0.21 0.82 -0.75 4.34 4.69 1j1fA1 ALA 123 HB3 0.05 -0.01 -0.02 -0.04 1.41 1.39 1j1fA1 GLY 124 H -0.02 0.05 -0.26 -0.55 8.43 7.65 1j1fA1 GLY 124 HA2 0.05 0.02 0.37 -0.51 4.01 3.94 1j1fA1 GLY 124 HA3 -0.04 0.02 0.23 -0.51 4.01 3.71 1j1fA1 PRO 125 HA -0.76 0.31 0.51 -0.51 4.44 3.99 1j1fA1 PRO 125 HB2 -0.38 -0.02 0.00 -0.04 2.28 1.85 1j1fA1 PRO 125 HB3 -2.26 -0.02 0.10 -0.04 2.02 -0.20 1j1fA1 PRO 125 HG2 -0.15 0.07 0.09 -0.04 2.03 2.00 1j1fA1 PRO 125 HG3 -0.64 0.03 0.05 -0.04 2.03 1.43 1j1fA1 PRO 125 HD2 -0.16 0.07 0.21 -0.04 3.68 3.76 1j1fA1 PRO 125 HD3 -0.35 0.09 0.16 -0.04 3.65 3.50 1j1fA1 ASN 126 H -0.16 -0.00 0.26 -0.55 8.53 8.08 1j1fA1 ASN 126 HA -0.03 0.14 0.47 -0.75 4.76 4.59 1j1fA1 ASN 126 HB2 -0.01 -0.03 0.14 -0.04 2.88 2.94 1j1fA1 ASN 126 HB3 -0.04 0.15 -0.10 -0.04 2.79 2.76 1j1fA1 ASN 126 HD21 -0.00 0.04 -0.10 -0.04 7.03 6.93 1j1fA1 ASN 126 HD22 -0.02 -0.01 -0.15 -0.04 7.74 7.52 1j1fA1 GLY 127 H -0.01 -0.15 0.19 -0.55 8.43 7.91 1j1fA1 GLY 127 HA2 0.12 -0.04 0.31 -0.51 4.01 3.90 1j1fA1 GLY 127 HA3 0.07 0.17 0.47 -0.51 4.01 4.21 1j1fA1 ARG 128 H 0.02 0.06 -0.29 -0.55 8.46 7.69 1j1fA1 ARG 128 HA 0.01 0.20 0.85 -0.75 4.34 4.65 1j1fA1 ARG 128 HB2 0.01 0.07 -0.05 -0.04 1.90 1.89 1j1fA1 ARG 128 HB3 0.01 -0.03 0.11 -0.04 1.80 1.84 1j1fA1 ARG 128 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.58 1j1fA1 ARG 128 HG3 0.01 0.12 -0.23 -0.04 1.67 1.54 1j1fA1 ARG 128 HD2 0.00 0.04 -0.04 -0.04 3.22 3.17 1j1fA1 ARG 128 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17 1j1fA1 THR 129 H -0.01 0.11 0.14 -0.55 8.28 7.98 1j1fA1 THR 129 HA -0.03 0.14 0.48 -0.75 4.39 4.22 1j1fA1 THR 129 HB -0.04 -0.00 0.09 -0.04 4.32 4.33 1j1fA1 THR 129 HG23 -0.09 -0.01 -0.11 -0.04 1.22 0.97 1j1fA1 LYS 130 H -0.23 0.63 0.43 -0.55 8.42 8.70 1j1fA1 LYS 130 HA -0.08 0.20 0.89 -0.75 4.32 4.57 1j1fA1 LYS 130 HB2 -0.35 -0.03 -0.04 -0.04 1.87 1.40 1j1fA1 LYS 130 HB3 -0.09 -0.04 0.02 -0.04 1.79 1.64 1j1fA1 LYS 130 HG2 0.13 0.03 -0.29 -0.04 1.46 1.29 1j1fA1 LYS 130 HG3 0.38 -0.00 -0.11 -0.04 1.46 1.68 1j1fA1 LYS 130 HD2 0.14 -0.07 0.02 -0.04 1.69 1.74 1j1fA1 LYS 130 HD3 0.06 0.08 -0.03 -0.04 1.68 1.75 1j1fA1 LYS 130 HE2 0.22 0.15 -0.25 -0.04 2.99 3.07 1j1fA1 LYS 130 HE3 0.09 0.03 -0.07 -0.04 2.99 2.99 1j1fA1 SER 131 H -0.13 0.20 0.17 -0.55 8.46 8.15 1j1fA1 SER 131 HA -0.25 0.30 0.99 -0.75 4.49 4.78 1j1fA1 SER 131 HB2 -0.10 0.11 0.09 -0.04 3.95 4.01 1j1fA1 SER 131 HB3 -0.09 0.03 0.20 -0.04 3.93 4.02 1j1fA1 ARG 132 H -0.15 0.83 0.27 -0.55 8.46 8.86 1j1fA1 ARG 132 HA 0.27 0.04 0.31 -0.75 4.34 4.20 1j1fA1 ARG 132 HB2 0.21 0.24 -0.02 -0.04 1.90 2.30 1j1fA1 ARG 132 HB3 0.03 -0.08 0.14 -0.04 1.80 1.84 1j1fA1 ARG 132 HG2 0.04 -0.03 -0.29 -0.04 1.67 1.35 1j1fA1 ARG 132 HG3 0.15 -0.07 -0.08 -0.04 1.67 1.64 1j1fA1 ARG 132 HD2 0.02 -0.05 -0.12 -0.04 3.22 3.03 1j1fA1 ARG 132 HD3 0.10 0.23 -0.35 -0.04 3.22 3.16 1j1fA1 GLN 133 H -0.05 0.15 -0.03 -0.55 8.47 7.99 1j1fA1 GLN 133 HA -0.05 0.11 0.39 -0.75 4.36 4.06 1j1fA1 GLN 133 HB2 -0.06 0.03 0.08 -0.04 2.15 2.15 1j1fA1 GLN 133 HB3 -0.08 -0.03 0.06 -0.04 2.02 1.94 1j1fA1 GLN 133 HG2 -0.09 0.02 -0.23 -0.04 2.40 2.06 1j1fA1 GLN 133 HG3 -0.06 0.01 0.02 -0.04 2.39 2.32 1j1fA1 GLN 133 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 1j1fA1 GLN 133 HE22 -0.06 0.00 -0.05 -0.04 7.69 7.54 1j1fA1 ALA 134 H -0.12 0.02 -0.36 -0.55 8.40 7.40 1j1fA1 ALA 134 HA -0.42 0.09 0.41 -0.75 4.34 3.66 1j1fA1 ALA 134 HB3 -0.15 0.03 0.11 -0.04 1.41 1.36 1j1fA1 ILE 135 H -0.03 0.63 -0.01 -0.55 8.25 8.29 1j1fA1 ILE 135 HA 0.23 0.07 0.39 -0.75 4.18 4.11 1j1fA1 ILE 135 HB 0.18 0.04 0.08 -0.04 1.89 2.16 1j1fA1 ILE 135 HG12 0.07 0.13 0.05 -0.04 1.49 1.70 1j1fA1 ILE 135 HG13 0.29 -0.04 -0.10 -0.04 1.21 1.32 1j1fA1 ILE 135 HG23 0.08 -0.01 -0.16 -0.04 0.93 0.80 1j1fA1 ILE 135 HD13 0.26 0.01 -0.02 -0.04 0.88 1.09 1j1fA1 LYS 136 H 0.02 0.59 -0.12 -0.55 8.42 8.35 1j1fA1 LYS 136 HA 0.08 0.02 0.41 -0.75 4.32 4.07 1j1fA1 LYS 136 HB2 0.03 0.05 0.10 -0.04 1.87 2.01 1j1fA1 LYS 136 HB3 0.17 -0.02 0.04 -0.04 1.79 1.94 1j1fA1 LYS 136 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.40 1j1fA1 LYS 136 HG3 0.04 0.08 0.05 -0.04 1.46 1.59 1j1fA1 LYS 136 HD2 -0.02 -0.11 -0.07 -0.04 1.69 1.45 1j1fA1 LYS 136 HD3 -0.04 -0.04 -0.14 -0.04 1.68 1.41 1j1fA1 LYS 136 HE2 -0.13 -0.02 -0.03 -0.04 2.99 2.78 1j1fA1 LYS 136 HE3 -0.05 0.24 -0.01 -0.04 2.99 3.14 1j1fA1 GLY 137 H -0.11 0.46 -0.38 -0.55 8.43 7.85 1j1fA1 GLY 137 HA2 0.01 -0.02 0.41 -0.51 4.01 3.90 1j1fA1 GLY 137 HA3 -0.20 0.07 0.32 -0.51 4.01 3.69 1j1fA1 PHE 138 H -0.26 0.55 -0.05 -0.55 8.34 8.03 1j1fA1 PHE 138 HA -0.17 0.03 0.48 -0.75 4.62 4.21 1j1fA1 PHE 138 HB2 0.02 0.05 0.12 -0.04 3.15 3.30 1j1fA1 PHE 138 HB3 0.06 0.07 0.01 -0.04 3.06 3.16 1j1fA1 PHE 138 HD2 -0.23 -0.04 -0.04 -0.04 7.28 6.93 1j1fA1 PHE 138 HE2 -0.11 -0.04 -0.05 -0.04 7.38 7.14 1j1fA1 PHE 138 HZ -0.02 -0.01 0.00 -0.04 7.32 7.25 1j1fA1 LEU 139 H 0.12 0.50 -0.15 -0.55 8.37 8.30 1j1fA1 LEU 139 HA 0.06 0.04 0.47 -0.75 4.35 4.17 1j1fA1 LEU 139 HB2 0.11 0.08 0.14 -0.04 1.64 1.93 1j1fA1 LEU 139 HB3 0.22 -0.02 0.02 -0.04 1.64 1.82 1j1fA1 LEU 139 HG 0.12 0.07 -0.01 -0.04 1.64 1.78 1j1fA1 LEU 139 HD13 0.03 -0.03 -0.09 -0.04 0.93 0.80 1j1fA1 LEU 139 HD23 0.12 -0.01 -0.05 -0.04 0.89 0.91 1j1fA1 LYS 140 H 0.01 0.52 -0.18 -0.55 8.42 8.21 1j1fA1 LYS 140 HA -0.08 0.19 0.36 -0.75 4.32 4.04 1j1fA1 LYS 140 HB2 -0.38 -0.03 -0.18 -0.04 1.87 1.23 1j1fA1 LYS 140 HB3 -0.18 0.08 0.06 -0.04 1.79 1.70 1j1fA1 LYS 140 HG2 -0.28 0.04 -0.50 -0.04 1.46 0.68 1j1fA1 LYS 140 HG3 -0.48 -0.07 -0.49 -0.04 1.46 0.38 1j1fA1 LYS 140 HD2 -2.32 -0.08 -0.13 -0.04 1.69 -0.88 1j1fA1 LYS 140 HD3 -0.54 0.01 -0.11 -0.04 1.68 1.00 1j1fA1 LYS 140 HE2 -0.30 -0.05 -0.06 -0.04 2.99 2.53 1j1fA1 LYS 140 HE3 -0.23 0.01 -0.11 -0.04 2.99 2.62 1j1fA1 ALA 141 H -0.06 0.50 -0.23 -0.55 8.40 8.06 1j1fA1 ALA 141 HA -0.09 -0.00 0.38 -0.75 4.34 3.87 1j1fA1 ALA 141 HB3 -0.05 0.02 0.11 -0.04 1.41 1.44 1j1fA1 LYS 142 H -0.14 0.34 -0.29 -0.55 8.42 7.77 1j1fA1 LYS 142 HA -0.24 0.06 0.57 -0.75 4.32 3.95 1j1fA1 LYS 142 HB2 -0.28 0.01 0.12 -0.04 1.87 1.67 1j1fA1 LYS 142 HB3 -0.57 0.04 0.19 -0.04 1.79 1.40 1j1fA1 LYS 142 HG2 -1.00 -0.08 -0.02 -0.04 1.46 0.33 1j1fA1 LYS 142 HG3 -1.91 0.04 -0.30 -0.04 1.46 -0.75 1j1fA1 LYS 142 HD2 -0.36 0.03 0.09 -0.04 1.69 1.41 1j1fA1 LYS 142 HD3 -0.29 -0.01 0.03 -0.04 1.68 1.36 1j1fA1 LYS 142 HE2 -0.32 -0.04 -0.05 -0.04 2.99 2.54 1j1fA1 LYS 142 HE3 -0.37 0.03 -0.03 -0.04 2.99 2.58 1j1fA1 PHE 143 H -0.18 0.61 0.05 -0.55 8.34 8.27 1j1fA1 PHE 143 HA -0.08 0.18 0.87 -0.75 4.62 4.83 1j1fA1 PHE 143 HB2 -0.09 0.10 0.11 -0.04 3.15 3.24 1j1fA1 PHE 143 HB3 -0.02 -0.06 0.12 -0.04 3.06 3.05 1j1fA1 PHE 143 HD2 -0.28 0.07 0.06 -0.04 7.28 7.09 1j1fA1 PHE 143 HE2 -0.39 0.03 -0.05 -0.04 7.38 6.92 1j1fA1 PHE 143 HZ -0.37 -0.08 -0.20 -0.04 7.32 6.63 1j1fA1 GLY 144 H -0.05 0.61 -0.06 -0.55 8.43 8.38 1j1fA1 GLY 144 HA2 -0.08 0.03 0.32 -0.51 4.01 3.77 1j1fA1 GLY 144 HA3 -0.03 0.10 0.68 -0.51 4.01 4.24 1j1fA1 LYS 145 H -0.02 0.22 -0.19 -0.55 8.42 7.88 1j1fA1 LYS 145 HA -0.24 0.12 0.74 -0.75 4.32 4.19 1j1fA1 LYS 145 HB2 -0.07 0.04 -0.29 -0.04 1.87 1.52 1j1fA1 LYS 145 HB3 -0.05 -0.08 -0.41 -0.04 1.79 1.20 1j1fA1 LYS 145 HG2 -0.05 0.01 -0.64 -0.04 1.46 0.74 1j1fA1 LYS 145 HG3 -0.06 0.03 -0.70 -0.04 1.46 0.69 1j1fA1 LYS 145 HD2 -0.03 -0.21 -0.04 -0.04 1.69 1.37 1j1fA1 LYS 145 HD3 -0.09 0.21 0.08 -0.04 1.68 1.84 1j1fA1 LYS 145 HE2 -0.03 0.04 -0.06 -0.04 2.99 2.90 1j1fA1 LYS 145 HE3 -0.01 0.12 0.00 -0.04 2.99 3.06 1j1fA1 PHE 146 H -0.07 0.06 0.13 -0.55 8.34 7.92 1j1fA1 PHE 146 HA -0.01 0.17 0.57 -0.75 4.62 4.60 1j1fA1 PHE 146 HB2 -0.04 -0.07 0.20 -0.04 3.15 3.21 1j1fA1 PHE 146 HB3 -0.04 0.13 0.05 -0.04 3.06 3.16 1j1fA1 PHE 146 HD2 -0.03 0.02 0.01 -0.04 7.28 7.25 1j1fA1 PHE 146 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.25 1j1fA1 PHE 146 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.20 1j1fA1 PRO 147 HA -0.12 0.15 0.76 -0.51 4.44 4.72 1j1fA1 PRO 147 HB2 -0.09 0.01 0.07 -0.04 2.28 2.22 1j1fA1 PRO 147 HB3 0.08 0.04 0.06 -0.04 2.02 2.17 1j1fA1 PRO 147 HG2 0.01 -0.07 -0.13 -0.04 2.03 1.80 1j1fA1 PRO 147 HG3 0.07 0.03 0.01 -0.04 2.03 2.10 1j1fA1 PRO 147 HD2 0.20 0.02 0.28 -0.04 3.68 4.14 1j1fA1 PRO 147 HD3 0.12 0.26 0.21 -0.04 3.65 4.20 1j1fA1 GLY 148 H -0.29 0.62 0.37 -0.55 8.43 8.57 1j1fA1 GLY 148 HA2 -0.18 0.18 0.89 -0.51 4.01 4.38 1j1fA1 GLY 148 HA3 -0.40 0.02 0.38 -0.51 4.01 3.50 1j1fA1 LEU 149 H -0.13 0.16 0.18 -0.55 8.37 8.03 1j1fA1 LEU 149 HA -0.20 0.25 1.03 -0.75 4.35 4.68 1j1fA1 LEU 149 HB2 -0.11 -0.07 0.08 -0.04 1.64 1.50 1j1fA1 LEU 149 HB3 -0.29 0.02 -0.03 -0.04 1.64 1.31 1j1fA1 LEU 149 HG -0.05 0.03 -0.14 -0.04 1.64 1.44 1j1fA1 LEU 149 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 1j1fA1 LEU 149 HD23 -0.13 0.03 -0.19 -0.04 0.89 0.56 1j1fA1 ARG 150 H -0.17 0.76 0.34 -0.55 8.46 8.84 1j1fA1 ARG 150 HA -0.06 0.02 0.93 -0.75 4.34 4.47 1j1fA1 ARG 150 HB2 -0.03 -0.10 0.14 -0.04 1.90 1.87 1j1fA1 ARG 150 HB3 0.02 0.08 -0.03 -0.04 1.80 1.83 1j1fA1 ARG 150 HG2 -0.15 -0.07 -0.66 -0.04 1.67 0.75 1j1fA1 ARG 150 HG3 -0.12 -0.00 -0.26 -0.04 1.67 1.24 1j1fA1 ARG 150 HD2 0.07 0.02 -0.11 -0.04 3.22 3.15 1j1fA1 ARG 150 HD3 -0.01 0.01 -0.19 -0.04 3.22 2.99 1j1fA1 CYS 151 H -0.04 0.28 -0.01 -0.55 8.50 8.18 1j1fA1 CYS 151 HA -0.02 0.18 1.11 -0.75 4.58 5.10 1j1fA1 CYS 151 HB2 -0.01 0.18 0.05 -0.04 2.97 3.16 1j1fA1 CYS 151 HB3 0.06 0.00 -0.04 -0.04 2.97 2.94 1j1fA1 ARG 152 H 0.15 0.60 0.35 -0.55 8.46 9.02 1j1fA1 ARG 152 HA -0.06 0.15 0.85 -0.75 4.34 4.53 1j1fA1 ARG 152 HB2 -0.30 0.01 0.01 -0.04 1.90 1.58 1j1fA1 ARG 152 HB3 -0.89 0.05 -0.04 -0.04 1.80 0.89 1j1fA1 ARG 152 HG2 -0.18 0.07 -0.03 -0.04 1.67 1.49 1j1fA1 ARG 152 HG3 -0.10 -0.09 -0.36 -0.04 1.67 1.08 1j1fA1 ARG 152 HD2 -0.18 -0.03 -0.08 -0.04 3.22 2.89 1j1fA1 ARG 152 HD3 -0.43 0.02 -0.10 -0.04 3.22 2.68 1j1fA1 THR 153 H 0.02 0.19 0.12 -0.55 8.28 8.06 1j1fA1 THR 153 HA 0.29 0.26 0.91 -0.75 4.39 5.09 1j1fA1 THR 153 HB 0.09 -0.02 0.03 -0.04 4.32 4.38 1j1fA1 THR 153 HG23 0.12 0.05 -0.38 -0.04 1.22 0.97 1j1fA1 ASP 154 H 0.38 0.62 0.21 -0.55 8.40 9.06 1j1fA1 ASP 154 HA 0.40 0.18 0.50 -0.75 4.63 4.96 1j1fA1 ASP 154 HB2 0.20 0.16 0.15 -0.04 2.71 3.18 1j1fA1 ASP 154 HB3 0.21 -0.27 0.25 -0.04 2.70 2.84 1j1fA1 PRO 155 HA 0.08 0.10 0.39 -0.51 4.44 4.50 1j1fA1 PRO 155 HB2 0.07 0.01 0.05 -0.04 2.28 2.37 1j1fA1 PRO 155 HB3 0.06 0.03 0.13 -0.04 2.02 2.19 1j1fA1 PRO 155 HG2 0.09 0.04 0.13 -0.04 2.03 2.25 1j1fA1 PRO 155 HG3 0.08 0.09 0.14 -0.04 2.03 2.30 1j1fA1 PRO 155 HD2 0.16 0.07 0.26 -0.04 3.68 4.14 1j1fA1 PRO 155 HD3 0.28 0.26 0.39 -0.04 3.65 4.54 1j1fA1 GLN 156 H 0.08 -0.00 -0.32 -0.55 8.47 7.68 1j1fA1 GLN 156 HA 0.04 0.23 0.77 -0.75 4.36 4.65 1j1fA1 GLN 156 HB2 0.04 -0.05 0.09 -0.04 2.15 2.18 1j1fA1 GLN 156 HB3 0.03 0.04 -0.01 -0.04 2.02 2.03 1j1fA1 GLN 156 HG2 0.04 -0.05 -0.06 -0.04 2.40 2.29 1j1fA1 GLN 156 HG3 0.02 0.04 0.01 -0.04 2.39 2.42 1j1fA1 GLN 156 HE21 0.02 -0.00 -0.00 -0.04 6.97 6.94 1j1fA1 GLN 156 HE22 0.02 0.01 -0.00 -0.04 7.69 7.67 1j1fA1 THR 157 H 0.08 -0.02 0.02 -0.55 8.28 7.82 1j1fA1 THR 157 HA 0.05 0.25 0.80 -0.75 4.39 4.74 1j1fA1 THR 157 HB 0.07 0.04 0.11 -0.04 4.32 4.50 1j1fA1 THR 157 HG23 0.05 0.01 -0.02 -0.04 1.22 1.23 1j1fA1 LYS 158 H 0.10 0.43 -0.03 -0.55 8.42 8.37 1j1fA1 LYS 158 HA 0.10 0.12 0.22 -0.75 4.32 4.00 1j1fA1 LYS 158 HB2 0.05 0.24 0.12 -0.04 1.87 2.24 1j1fA1 LYS 158 HB3 0.06 -0.08 0.13 -0.04 1.79 1.86 1j1fA1 LYS 158 HG2 0.05 0.03 -0.58 -0.04 1.46 0.92 1j1fA1 LYS 158 HG3 0.04 -0.04 -0.13 -0.04 1.46 1.29 1j1fA1 LYS 158 HD2 0.05 -0.07 -0.05 -0.04 1.69 1.58 1j1fA1 LYS 158 HD3 0.07 0.10 -0.11 -0.04 1.68 1.71 1j1fA1 LYS 158 HE2 0.05 0.13 -0.11 -0.04 2.99 3.02 1j1fA1 LYS 158 HE3 0.04 -0.08 -0.05 -0.04 2.99 2.86 1j1fA1 VAL 159 H 0.14 -0.07 -0.36 -0.55 8.24 7.40 1j1fA1 VAL 159 HA 0.04 0.11 0.53 -0.75 4.13 4.05 1j1fA1 VAL 159 HB 0.24 -0.06 0.04 -0.04 2.12 2.30 1j1fA1 VAL 159 HG13 -0.30 0.02 -0.09 -0.04 0.97 0.55 1j1fA1 VAL 159 HG23 0.06 0.01 -0.06 -0.04 0.95 0.91 1j1fA1 SER 160 H 0.01 0.15 0.21 -0.55 8.46 8.28 1j1fA1 SER 160 HA 0.25 0.27 0.88 -0.75 4.49 5.14 1j1fA1 SER 160 HB2 0.11 0.05 0.03 -0.04 3.95 4.10 1j1fA1 SER 160 HB3 0.12 0.00 0.20 -0.04 3.93 4.21 1j1fA1 TYR 161 H 0.47 0.71 0.38 -0.55 8.29 9.30 1j1fA1 TYR 161 HA 0.25 0.12 1.11 -0.75 4.56 5.29 1j1fA1 TYR 161 HB2 0.36 0.02 0.04 -0.04 3.06 3.43 1j1fA1 TYR 161 HB3 0.26 0.10 0.01 -0.04 2.98 3.31 1j1fA1 TYR 161 HD2 0.19 0.06 -0.10 -0.04 7.15 7.26 1j1fA1 TYR 161 HE2 0.04 -0.03 -0.07 -0.04 6.85 6.75 1j1fA1 LEU 162 H 0.30 0.58 0.22 -0.55 8.37 8.92 1j1fA1 LEU 162 HA -0.23 0.04 0.54 -0.75 4.35 3.95 1j1fA1 LEU 162 HB2 -0.68 -0.03 -0.04 -0.04 1.64 0.85 1j1fA1 LEU 162 HB3 -0.01 0.01 0.12 -0.04 1.64 1.71 1j1fA1 LEU 162 HG -0.18 -0.01 -0.31 -0.04 1.64 1.11 1j1fA1 LEU 162 HD13 -0.55 0.04 -0.05 -0.04 0.93 0.33 1j1fA1 LEU 162 HD23 -0.80 -0.00 -0.13 -0.04 0.89 -0.09 1j1fA1 VAL 163 H 0.01 0.64 0.50 -0.55 8.24 8.84 1j1fA1 VAL 163 HA 0.27 0.17 1.03 -0.75 4.13 4.85 1j1fA1 VAL 163 HB 0.13 -0.05 -0.05 -0.04 2.12 2.10 1j1fA1 VAL 163 HG13 0.24 0.01 -0.29 -0.04 0.97 0.89 1j1fA1 VAL 163 HG23 0.04 0.01 -0.17 -0.04 0.95 0.78 1j1fA1 GLU 164 H 0.01 0.43 0.38 -0.55 8.60 8.88 1j1fA1 GLU 164 HA 0.20 0.24 1.00 -0.75 4.29 4.97 1j1fA1 GLU 164 HB2 -0.00 -0.11 -0.03 -0.04 2.09 1.91 1j1fA1 GLU 164 HB3 -0.04 0.11 0.04 -0.04 1.99 2.06 1j1fA1 GLU 164 HG2 0.13 0.09 -0.09 -0.04 2.34 2.42 1j1fA1 GLU 164 HG3 0.10 -0.13 -0.50 -0.04 2.34 1.77 1j1fA1 VAL 165 H -0.07 0.60 0.32 -0.55 8.24 8.55 1j1fA1 VAL 165 HA -0.22 0.20 1.04 -0.75 4.13 4.38 1j1fA1 VAL 165 HB -0.46 -0.02 0.10 -0.04 2.12 1.70 1j1fA1 VAL 165 HG13 -0.21 0.01 -0.15 -0.04 0.97 0.57 1j1fA1 VAL 165 HG23 -0.29 -0.02 -0.19 -0.04 0.95 0.40 1j1fA1 VAL 166 H -0.34 0.79 0.38 -0.55 8.24 8.52 1j1fA1 VAL 166 HA -0.47 0.33 1.03 -0.75 4.13 4.26 1j1fA1 VAL 166 HB -0.68 -0.10 0.16 -0.04 2.12 1.46 1j1fA1 VAL 166 HG13 -0.99 -0.01 -0.28 -0.04 0.97 -0.35 1j1fA1 VAL 166 HG23 -0.60 0.00 -0.19 -0.04 0.95 0.12 1j1fA1 ALA 167 H -0.38 0.68 0.33 -0.55 8.40 8.48 1j1fA1 ALA 167 HA -0.47 0.13 0.84 -0.75 4.34 4.09 1j1fA1 ALA 167 HB3 -0.84 0.02 0.05 -0.04 1.41 0.60 1j1fA1 CYS 168 H -0.29 0.28 0.12 -0.55 8.50 8.06 1j1fA1 CYS 168 HA 0.07 0.25 0.93 -0.75 4.58 5.08 1j1fA1 CYS 168 HB2 -0.08 0.22 -0.17 -0.04 2.97 2.90 1j1fA1 CYS 168 HB3 0.09 0.01 -0.12 -0.04 2.97 2.91 1j1fA1 PHE 169 H 0.37 0.52 0.30 -0.55 8.34 8.98 1j1fA1 PHE 169 HA 0.07 0.23 0.93 -0.75 4.62 5.10 1j1fA1 PHE 169 HB2 0.15 -0.06 -0.10 -0.04 3.15 3.11 1j1fA1 PHE 169 HB3 0.10 -0.08 -0.20 -0.04 3.06 2.83 1j1fA1 PHE 169 HD2 -0.04 -0.09 -0.61 -0.04 7.28 6.50 1j1fA1 PHE 169 HE2 -0.17 0.06 -0.18 -0.04 7.38 7.04 1j1fA1 PHE 169 HZ -0.22 0.05 -0.13 -0.04 7.32 6.98 1j1fA1 ALA 170 H 0.27 0.67 0.21 -0.55 8.40 9.00 1j1fA1 ALA 170 HA 0.19 0.19 0.53 -0.75 4.34 4.49 1j1fA1 ALA 170 HB3 0.15 -0.02 0.14 -0.04 1.41 1.64 1j1fA1 GLN 171 H 0.15 0.25 0.11 -0.55 8.47 8.43 1j1fA1 GLN 171 HA 0.39 0.09 0.17 -0.75 4.36 4.26 1j1fA1 GLN 171 HB2 -0.11 0.07 0.03 -0.04 2.15 2.10 1j1fA1 GLN 171 HB3 -0.05 0.07 -0.05 -0.04 2.02 1.95 1j1fA1 GLN 171 HG2 0.05 -0.06 0.10 -0.04 2.40 2.45 1j1fA1 GLN 171 HG3 0.07 -0.02 -0.14 -0.04 2.39 2.27 1j1fA1 GLN 171 HE21 -0.07 0.01 0.00 -0.04 6.97 6.87 1j1fA1 GLN 171 HE22 -0.02 -0.04 -0.05 -0.04 7.69 7.55 1j1fA1 ASP 172 H 0.24 -0.01 -0.44 -0.55 8.40 7.64 1j1fA1 ASP 172 HA 0.30 0.18 0.42 -0.75 4.63 4.77 1j1fA1 ASP 172 HB2 0.15 0.07 0.08 -0.04 2.71 2.97 1j1fA1 ASP 172 HB3 0.14 0.03 0.04 -0.04 2.70 2.87 1j1fA1 GLY 173 H 0.42 0.50 -0.56 -0.55 8.43 8.24 1j1fA1 GLY 173 HA2 -0.17 0.04 0.11 -0.51 4.01 3.47 1j1fA1 GLY 173 HA3 -0.25 0.09 0.25 -0.51 4.01 3.59 1j1fA1 SER 174 H 0.16 -0.24 -0.40 -0.55 8.46 7.44 1j1fA1 SER 174 HA -0.08 0.24 0.76 -0.75 4.49 4.66 1j1fA1 SER 174 HB2 0.05 0.00 -0.04 -0.04 3.95 3.92 1j1fA1 SER 174 HB3 0.01 0.10 -0.20 -0.04 3.93 3.80 1j1fA1 THR 175 H 0.21 -0.14 0.02 -0.55 8.28 7.82 1j1fA1 THR 175 HA 0.14 0.20 0.70 -0.75 4.39 4.68 1j1fA1 THR 175 HB 0.13 -0.17 0.15 -0.04 4.32 4.39 1j1fA1 THR 175 HG23 0.06 0.08 -0.06 -0.04 1.22 1.26 1j1fA1 LEU 176 H 0.04 0.20 0.18 -0.55 8.37 8.25 1j1fA1 LEU 176 HA -0.50 0.14 0.53 -0.75 4.35 3.77 1j1fA1 LEU 176 HB2 -0.17 0.02 0.12 -0.04 1.64 1.57 1j1fA1 LEU 176 HB3 -0.08 0.00 0.03 -0.04 1.64 1.55 1j1fA1 LEU 176 HG -0.26 0.11 -0.03 -0.04 1.64 1.43 1j1fA1 LEU 176 HD13 -0.90 -0.01 -0.08 -0.04 0.93 -0.09 1j1fA1 LEU 176 HD23 0.03 0.00 -0.11 -0.04 0.89 0.77 1j1fA1 ILE 177 H -0.18 0.78 0.27 -0.55 8.25 8.56 1j1fA1 ILE 177 HA -0.01 0.15 0.74 -0.75 4.18 4.30 1j1fA1 ILE 177 HB 0.04 -0.03 0.05 -0.04 1.89 1.90 1j1fA1 ILE 177 HG12 0.05 -0.07 -0.59 -0.04 1.49 0.83 1j1fA1 ILE 177 HG13 0.04 0.11 -0.54 -0.04 1.21 0.77 1j1fA1 ILE 177 HG23 0.06 0.01 -0.23 -0.04 0.93 0.73 1j1fA1 ILE 177 HD13 0.12 -0.02 -0.20 -0.04 0.88 0.74 1j1fA1 ASP 178 H 0.04 0.08 0.12 -0.55 8.40 8.09 1j1fA1 ASP 178 HA 0.05 0.11 0.61 -0.75 4.63 4.65 1j1fA1 ASP 178 HB2 0.11 -0.05 0.10 -0.04 2.71 2.83 1j1fA1 ASP 178 HB3 0.20 0.19 0.09 -0.04 2.70 3.14 1j1fA1 CYS 179 H 0.03 0.58 0.24 -0.55 8.50 8.80 1j1fA1 CYS 179 HA 0.01 0.05 0.55 -0.75 4.58 4.44 1j1fA1 CYS 179 HB2 -0.10 0.16 -0.39 -0.04 2.97 2.60 1j1fA1 CYS 179 HB3 -0.21 -0.13 -0.04 -0.04 2.97 2.56 1j1fA1 THR 180 H 0.10 0.08 0.09 -0.55 8.28 8.00 1j1fA1 THR 180 HA 0.02 0.27 0.95 -0.75 4.39 4.87 1j1fA1 THR 180 HB 0.06 -0.00 0.12 -0.04 4.32 4.46 1j1fA1 THR 180 HG23 0.08 0.02 -0.22 -0.04 1.22 1.06 1j1fA1 ARG 181 H 0.00 0.13 0.02 -0.55 8.46 8.06 1j1fA1 ARG 181 HA 0.03 0.18 0.83 -0.75 4.34 4.63 1j1fA1 ARG 181 HB2 0.18 0.05 -0.24 -0.04 1.90 1.84 1j1fA1 ARG 181 HB3 0.27 -0.06 -0.03 -0.04 1.80 1.94 1j1fA1 ARG 181 HG2 0.10 0.09 -0.17 -0.04 1.67 1.64 1j1fA1 ARG 181 HG3 0.10 0.03 0.04 -0.04 1.67 1.80 1j1fA1 ARG 181 HD2 0.32 -0.05 -0.16 -0.04 3.22 3.29 1j1fA1 ARG 181 HD3 0.16 0.02 -0.06 -0.04 3.22 3.29 1j1fA1 ASP 182 H 0.01 0.31 0.22 -0.55 8.40 8.39 1j1fA1 ASP 182 HA -0.07 0.19 0.95 -0.75 4.63 4.94 1j1fA1 ASP 182 HB2 -0.02 0.07 0.09 -0.04 2.71 2.81 1j1fA1 ASP 182 HB3 -0.03 -0.07 0.17 -0.04 2.70 2.73 1j1fA1 THR 183 H -0.03 0.66 0.34 -0.55 8.28 8.69 1j1fA1 THR 183 HA 0.03 0.24 0.93 -0.75 4.39 4.84 1j1fA1 THR 183 HB 0.04 0.05 0.25 -0.04 4.32 4.61 1j1fA1 THR 183 HG23 0.08 0.01 -0.10 -0.04 1.22 1.17 1j1fA1 CYS 184 H -0.01 0.12 -0.13 -0.55 8.50 7.93 1j1fA1 CYS 184 HA 0.03 0.15 0.84 -0.75 4.58 4.84 1j1fA1 CYS 184 HB2 0.01 -0.03 -0.06 -0.04 2.97 2.85 1j1fA1 CYS 184 HB3 0.16 0.14 -0.13 -0.04 2.97 3.11 1j1fA1 GLY 185 H 0.13 0.13 0.04 -0.55 8.43 8.19 1j1fA1 GLY 185 HA2 0.05 0.17 0.60 -0.51 4.01 4.33 1j1fA1 GLY 185 HA3 0.07 0.04 0.35 -0.51 4.01 3.96 1j1fA1 ALA 186 H 0.03 0.16 0.15 -0.55 8.40 8.19 1j1fA1 ALA 186 HA 0.01 0.03 0.39 -0.75 4.34 4.02 1j1fA1 ALA 186 HB3 -0.01 0.02 0.12 -0.04 1.41 1.49 1j1fA1 ASN 187 H 0.02 0.12 -0.23 -0.55 8.53 7.90 1j1fA1 ASN 187 HA -0.31 0.30 0.97 -0.75 4.76 4.96 1j1fA1 ASN 187 HB2 -0.04 -0.05 -0.00 -0.04 2.88 2.74 1j1fA1 ASN 187 HB3 -0.12 0.04 0.05 -0.04 2.79 2.72 1j1fA1 ASN 187 HD21 -0.05 0.02 -0.11 -0.04 7.03 6.86 1j1fA1 ASN 187 HD22 -0.03 -0.03 -0.10 -0.04 7.74 7.53 1j1fA1 PHE 188 H -0.49 0.50 0.31 -0.55 8.34 8.10 1j1fA1 PHE 188 HA -0.02 0.13 0.53 -0.75 4.62 4.50 1j1fA1 PHE 188 HB2 0.05 0.01 -0.20 -0.04 3.15 2.97 1j1fA1 PHE 188 HB3 0.03 0.04 -0.21 -0.04 3.06 2.87 1j1fA1 PHE 188 HD2 0.05 0.09 -0.55 -0.04 7.28 6.83 1j1fA1 PHE 188 HE2 -0.04 0.01 -0.22 -0.04 7.38 7.10 1j1fA1 PHE 188 HZ -0.05 0.02 -0.22 -0.04 7.32 7.03 1j1fA1 ILE 189 H 0.04 0.77 0.41 -0.55 8.25 8.93 1j1fA1 ILE 189 HA 0.06 0.19 0.54 -0.75 4.18 4.23 1j1fA1 ILE 189 HB -0.61 -0.02 0.08 -0.04 1.89 1.30 1j1fA1 ILE 189 HG12 -0.27 -0.01 -0.01 -0.04 1.49 1.16 1j1fA1 ILE 189 HG13 -0.44 0.01 -0.06 -0.04 1.21 0.68 1j1fA1 ILE 189 HG23 0.11 0.00 -0.30 -0.04 0.93 0.70 1j1fA1 ILE 189 HD13 -0.06 0.04 -0.21 -0.04 0.88 0.61 1j1fA1 PHE 190 H 0.22 0.74 0.13 -0.55 8.34 8.88 1j1fA1 PHE 190 HA 0.21 0.18 0.44 -0.75 4.62 4.70 1j1fA1 PHE 190 HB2 0.35 0.01 -0.23 -0.04 3.15 3.23 1j1fA1 PHE 190 HB3 0.16 0.09 -0.07 -0.04 3.06 3.21 1j1fA1 PHE 190 HD2 0.00 0.11 -0.03 -0.04 7.28 7.32 1j1fA1 PHE 190 HE2 -1.01 0.04 -0.05 -0.04 7.38 6.31 1j1fA1 PHE 190 HZ -0.52 -0.04 -0.05 -0.04 7.32 6.67