============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 2 0.840 31.692 -56.571 68.104 -99.200 -91.000 TYR 4 0.840 25.120 -56.616 69.356 -99.200 -91.000 PHE 19 1.000 20.199 -44.710 71.166 -99.200 -91.000 TRP 26 1.040 22.808 -31.653 65.109 -99.200 -91.000 TRP6 26 1.020 20.946 -30.686 64.072 -99.200 -91.000 TYR 28 0.840 29.591 -38.535 62.062 -99.200 -91.000 HIS 35 0.900 34.671 -35.666 60.756 -99.200 -91.000 TYR 51 0.840 39.989 -50.292 61.357 -99.200 -91.000 PHE 57 1.000 44.412 -51.228 58.120 -99.200 -91.000 TYR 60 0.840 40.405 -39.757 56.637 -99.200 -91.000 TYR 79 0.840 19.078 -33.323 14.634 -99.200 -91.000 TYR 92 0.840 26.305 -40.513 39.718 -99.200 -91.000 TYR 117 0.840 30.347 -52.557 54.301 -99.200 -91.000 TRP 118 1.040 26.977 -47.052 51.560 -99.200 -91.000 TRP6 118 1.020 26.264 -49.210 52.036 -99.200 -91.000 TYR 125 0.840 25.452 -34.728 50.204 -99.200 -91.000 TYR 127 0.840 27.747 -38.728 56.110 -99.200 -91.000 PHE 128 1.000 30.889 -46.485 50.989 -99.200 -91.000 HIS 137 0.900 53.191 -46.634 59.806 -99.200 -91.000 TYR 146 0.840 47.640 -53.112 56.950 -99.200 -91.000 TRP 148 1.040 48.200 -59.831 50.991 -99.200 -91.000 TRP6 148 1.020 46.070 -58.918 50.683 -99.200 -91.000 HIS 154 0.900 54.046 -55.481 41.737 -99.200 -91.000 HIS 156 0.900 49.482 -53.503 46.014 -99.200 -91.000 HIS 176 0.900 34.231 -67.779 37.919 -99.200 -91.000 PHE 178 1.000 26.164 -70.536 33.575 -99.200 -91.000 TRP 189 1.040 40.647 -51.897 27.231 -99.200 -91.000 TRP6 189 1.020 41.957 -53.813 26.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1iL1 ALA 2 HA -0.07 -0.05 0.20 -0.75 4.34 3.67 1s1iL1 ALA 2 HB3 -0.18 -0.00 0.02 -0.04 1.41 1.21 1s1iL1 TYR 3 H -0.04 0.28 0.03 -0.55 8.29 8.01 1s1iL1 TYR 3 HA -0.12 0.03 0.79 -0.75 4.56 4.51 1s1iL1 TYR 3 HB2 -0.07 0.15 0.19 -0.04 3.06 3.29 1s1iL1 TYR 3 HB3 -0.14 0.00 0.09 -0.04 2.98 2.89 1s1iL1 TYR 3 HD2 -0.15 0.04 -0.01 -0.04 7.15 6.99 1s1iL1 TYR 3 HE2 -0.05 -0.00 -0.03 -0.04 6.85 6.73 1s1iL1 LYS 4 H 0.08 0.29 -0.09 -0.55 8.42 8.15 1s1iL1 LYS 4 HA 0.04 0.25 0.56 -0.75 4.32 4.42 1s1iL1 LYS 4 HB2 0.14 -0.01 0.16 -0.04 1.87 2.11 1s1iL1 LYS 4 HB3 0.11 -0.05 0.04 -0.04 1.79 1.84 1s1iL1 LYS 4 HG2 0.04 0.10 -0.13 -0.04 1.46 1.43 1s1iL1 LYS 4 HG3 0.05 -0.00 -0.01 -0.04 1.46 1.45 1s1iL1 LYS 4 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 1s1iL1 LYS 4 HD3 0.03 0.04 -0.01 -0.04 1.68 1.70 1s1iL1 LYS 4 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.92 1s1iL1 LYS 4 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.93 1s1iL1 TYR 5 H 0.28 0.20 0.11 -0.55 8.29 8.33 1s1iL1 TYR 5 HA 0.02 -0.06 0.11 -0.75 4.56 3.88 1s1iL1 TYR 5 HB2 0.01 -0.05 0.12 -0.04 3.06 3.10 1s1iL1 TYR 5 HB3 0.03 0.10 0.12 -0.04 2.98 3.20 1s1iL1 TYR 5 HD2 0.03 -0.06 -0.04 -0.04 7.15 7.05 1s1iL1 TYR 5 HE2 0.06 0.06 -0.01 -0.04 6.85 6.91 1s1iL1 LEU 6 H -0.89 0.14 -0.37 -0.55 8.37 6.71 1s1iL1 LEU 6 HA -0.23 0.09 1.32 -0.75 4.35 4.77 1s1iL1 LEU 6 HB2 -0.62 0.03 0.15 -0.04 1.64 1.17 1s1iL1 LEU 6 HB3 -0.30 -0.05 0.17 -0.04 1.64 1.43 1s1iL1 LEU 6 HG -0.43 -0.01 0.06 -0.04 1.64 1.22 1s1iL1 LEU 6 HD13 -0.34 0.02 0.10 -0.04 0.93 0.67 1s1iL1 LEU 6 HD23 -0.11 0.00 0.08 -0.04 0.89 0.82 1s1iL1 GLU 7 H -0.04 0.09 -0.32 -0.55 8.60 7.79 1s1iL1 GLU 7 HA -0.02 0.07 0.40 -0.75 4.29 3.98 1s1iL1 GLU 7 HB2 -0.01 0.18 0.08 -0.04 2.09 2.29 1s1iL1 GLU 7 HB3 -0.00 0.12 -0.02 -0.04 1.99 2.05 1s1iL1 GLU 7 HG2 0.01 -0.04 -0.25 -0.04 2.34 2.01 1s1iL1 GLU 7 HG3 0.00 -0.00 0.01 -0.04 2.34 2.30 1s1iL1 GLU 8 H 0.03 0.28 -0.01 -0.55 8.60 8.35 1s1iL1 GLU 8 HA 0.04 0.13 0.38 -0.75 4.29 4.09 1s1iL1 GLU 8 HB2 0.09 0.08 0.02 -0.04 2.09 2.24 1s1iL1 GLU 8 HB3 0.14 -0.18 0.12 -0.04 1.99 2.03 1s1iL1 GLU 8 HG2 0.27 -0.08 0.08 -0.04 2.34 2.56 1s1iL1 GLU 8 HG3 0.11 0.06 -0.50 -0.04 2.34 1.97 1s1iL1 LEU 9 H 0.08 0.80 0.26 -0.55 8.37 8.97 1s1iL1 LEU 9 HA 0.05 -0.03 0.39 -0.75 4.35 4.00 1s1iL1 LEU 9 HB2 0.22 0.05 0.17 -0.04 1.64 2.04 1s1iL1 LEU 9 HB3 0.03 0.01 0.20 -0.04 1.64 1.83 1s1iL1 LEU 9 HG -0.01 -0.06 -0.07 -0.04 1.64 1.45 1s1iL1 LEU 9 HD13 0.03 -0.06 0.09 -0.04 0.93 0.95 1s1iL1 LEU 9 HD23 0.02 0.02 -0.02 -0.04 0.89 0.88 1s1iL1 GLN 10 H -0.01 0.01 -0.39 -0.55 8.47 7.54 1s1iL1 GLN 10 HA -0.01 0.00 0.50 -0.75 4.36 4.10 1s1iL1 GLN 10 HB2 -0.02 -0.08 -0.00 -0.04 2.15 2.00 1s1iL1 GLN 10 HB3 -0.00 0.09 0.12 -0.04 2.02 2.19 1s1iL1 GLN 10 HG2 0.05 0.03 -0.01 -0.04 2.40 2.44 1s1iL1 GLN 10 HG3 0.04 0.10 -0.13 -0.04 2.39 2.35 1s1iL1 GLN 10 HE21 0.01 -0.06 0.02 -0.04 6.97 6.90 1s1iL1 GLN 10 HE22 0.07 0.08 -0.01 -0.04 7.69 7.78 1s1iL1 ARG 11 H -0.00 0.13 -0.12 -0.55 8.46 7.91 1s1iL1 ARG 11 HA -0.00 0.19 0.66 -0.75 4.34 4.43 1s1iL1 ARG 11 HB2 0.01 0.23 -0.07 -0.04 1.90 2.03 1s1iL1 ARG 11 HB3 0.01 -0.30 0.20 -0.04 1.80 1.67 1s1iL1 ARG 11 HG2 0.00 -0.05 0.02 -0.04 1.67 1.60 1s1iL1 ARG 11 HG3 -0.00 -0.03 -0.10 -0.04 1.67 1.49 1s1iL1 ARG 11 HD2 -0.00 0.02 0.09 -0.04 3.22 3.29 1s1iL1 ARG 11 HD3 0.00 0.08 0.04 -0.04 3.22 3.30 1s1iL1 LYS 12 H -0.00 0.21 0.20 -0.55 8.42 8.28 1s1iL1 LYS 12 HA -0.01 0.20 0.42 -0.75 4.32 4.18 1s1iL1 LYS 12 HB2 -0.00 0.13 0.19 -0.04 1.87 2.14 1s1iL1 LYS 12 HB3 -0.00 -0.24 0.27 -0.04 1.79 1.77 1s1iL1 LYS 12 HG2 -0.00 0.05 -0.15 -0.04 1.46 1.32 1s1iL1 LYS 12 HG3 -0.01 -0.08 -0.15 -0.04 1.46 1.18 1s1iL1 LYS 12 HD2 -0.01 0.07 -0.03 -0.04 1.69 1.68 1s1iL1 LYS 12 HD3 -0.01 0.06 0.05 -0.04 1.68 1.74 1s1iL1 LYS 12 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1s1iL1 LYS 12 HE3 0.00 0.02 -0.03 -0.04 2.99 2.95 1s1iL1 LYS 13 H -0.01 0.18 0.12 -0.55 8.42 8.15 1s1iL1 LYS 13 HA -0.03 -0.03 0.24 -0.75 4.32 3.75 1s1iL1 LYS 13 HB2 -0.02 -0.01 -0.21 -0.04 1.87 1.58 1s1iL1 LYS 13 HB3 -0.03 0.41 0.16 -0.04 1.79 2.29 1s1iL1 LYS 13 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.40 1s1iL1 LYS 13 HG3 -0.02 0.01 0.13 -0.04 1.46 1.54 1s1iL1 LYS 13 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 1s1iL1 LYS 13 HD3 -0.02 0.00 0.00 -0.04 1.68 1.62 1s1iL1 LYS 13 HE2 -0.03 0.06 -0.05 -0.04 2.99 2.92 1s1iL1 LYS 13 HE3 -0.05 -0.17 -0.16 -0.04 2.99 2.58 1s1iL1 GLN 14 H -0.01 -0.13 -0.55 -0.55 8.47 7.22 1s1iL1 GLN 14 HA -0.01 0.23 0.74 -0.75 4.36 4.57 1s1iL1 GLN 14 HB2 -0.01 -0.01 -0.09 -0.04 2.15 2.01 1s1iL1 GLN 14 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 1s1iL1 GLN 14 HG2 -0.01 0.08 -0.42 -0.04 2.40 2.01 1s1iL1 GLN 14 HG3 -0.01 0.00 -0.07 -0.04 2.39 2.27 1s1iL1 GLN 14 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1s1iL1 GLN 14 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1s1iL1 SER 15 H -0.01 -0.12 0.01 -0.55 8.46 7.79 1s1iL1 SER 15 HA 0.00 0.19 0.31 -0.75 4.49 4.24 1s1iL1 SER 15 HB2 0.01 0.10 0.07 -0.04 3.95 4.09 1s1iL1 SER 15 HB3 0.00 0.02 0.19 -0.04 3.93 4.10 1s1iL1 ASP 16 H -0.01 -0.18 -0.08 -0.55 8.40 7.59 1s1iL1 ASP 16 HA 0.06 0.35 0.80 -0.75 4.63 5.08 1s1iL1 ASP 16 HB2 0.03 0.12 -0.26 -0.04 2.71 2.56 1s1iL1 ASP 16 HB3 0.05 -0.32 0.18 -0.04 2.70 2.57 1s1iL1 VAL 17 H 0.05 0.20 0.15 -0.55 8.24 8.09 1s1iL1 VAL 17 HA 0.32 0.17 0.40 -0.75 4.13 4.26 1s1iL1 VAL 17 HB -0.02 0.09 0.05 -0.04 2.12 2.20 1s1iL1 VAL 17 HG13 0.25 0.03 0.07 -0.04 0.97 1.28 1s1iL1 VAL 17 HG23 -0.03 0.01 0.05 -0.04 0.95 0.94 1s1iL1 LEU 18 H -0.11 -0.02 -0.09 -0.55 8.37 7.60 1s1iL1 LEU 18 HA -0.26 0.15 0.24 -0.75 4.35 3.73 1s1iL1 LEU 18 HB2 -0.07 0.01 0.05 -0.04 1.64 1.59 1s1iL1 LEU 18 HB3 -0.07 -0.18 -0.02 -0.04 1.64 1.33 1s1iL1 LEU 18 HG -0.08 0.10 -0.20 -0.04 1.64 1.42 1s1iL1 LEU 18 HD13 -0.09 0.02 -0.03 -0.04 0.93 0.79 1s1iL1 LEU 18 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 1s1iL1 ARG 19 H -0.08 -0.11 -0.61 -0.55 8.46 7.11 1s1iL1 ARG 19 HA -0.05 0.20 0.17 -0.75 4.34 3.91 1s1iL1 ARG 19 HB2 0.01 0.07 -0.08 -0.04 1.90 1.86 1s1iL1 ARG 19 HB3 -0.01 -0.16 -0.29 -0.04 1.80 1.31 1s1iL1 ARG 19 HG2 0.03 0.06 -0.12 -0.04 1.67 1.60 1s1iL1 ARG 19 HG3 0.07 0.01 -0.19 -0.04 1.67 1.52 1s1iL1 ARG 19 HD2 0.03 -0.02 -0.11 -0.04 3.22 3.08 1s1iL1 ARG 19 HD3 0.02 0.33 -0.34 -0.04 3.22 3.19 1s1iL1 PHE 20 H -0.10 0.38 -0.22 -0.55 8.34 7.86 1s1iL1 PHE 20 HA -0.00 0.06 0.23 -0.75 4.62 4.16 1s1iL1 PHE 20 HB2 -0.01 -0.01 0.07 -0.04 3.15 3.16 1s1iL1 PHE 20 HB3 -0.01 0.02 0.08 -0.04 3.06 3.11 1s1iL1 PHE 20 HD2 -0.00 -0.00 -0.23 -0.04 7.28 7.00 1s1iL1 PHE 20 HE2 0.00 -0.05 0.03 -0.04 7.38 7.31 1s1iL1 PHE 20 HZ 0.00 -0.02 0.01 -0.04 7.32 7.27 1s1iL1 LEU 21 H -0.88 0.49 -0.13 -0.55 8.37 7.31 1s1iL1 LEU 21 HA 0.06 0.07 0.43 -0.75 4.35 4.16 1s1iL1 LEU 21 HB2 -0.09 0.02 0.07 -0.04 1.64 1.60 1s1iL1 LEU 21 HB3 -0.40 -0.05 0.10 -0.04 1.64 1.25 1s1iL1 LEU 21 HG -0.32 0.27 0.22 -0.04 1.64 1.77 1s1iL1 LEU 21 HD13 -0.08 0.01 -0.29 -0.04 0.93 0.52 1s1iL1 LEU 21 HD23 -0.19 -0.05 -0.03 -0.04 0.89 0.58 1s1iL1 GLN 22 H -0.11 0.38 -0.47 -0.55 8.47 7.72 1s1iL1 GLN 22 HA 0.00 -0.07 0.37 -0.75 4.36 3.91 1s1iL1 GLN 22 HB2 -0.04 -0.04 0.06 -0.04 2.15 2.09 1s1iL1 GLN 22 HB3 -0.01 0.22 0.08 -0.04 2.02 2.26 1s1iL1 GLN 22 HG2 0.01 0.00 -0.04 -0.04 2.40 2.33 1s1iL1 GLN 22 HG3 0.03 -0.04 0.00 -0.04 2.39 2.34 1s1iL1 GLN 22 HE21 -0.00 0.15 -0.11 -0.04 6.97 6.96 1s1iL1 GLN 22 HE22 -0.00 -0.00 -0.12 -0.04 7.69 7.52 1s1iL1 ARG 23 H 0.06 0.29 -0.23 -0.55 8.46 8.03 1s1iL1 ARG 23 HA 0.06 0.06 0.92 -0.75 4.34 4.63 1s1iL1 ARG 23 HB2 0.08 0.08 0.16 -0.04 1.90 2.17 1s1iL1 ARG 23 HB3 0.02 -0.08 0.04 -0.04 1.80 1.74 1s1iL1 ARG 23 HG2 0.07 0.14 -0.02 -0.04 1.67 1.81 1s1iL1 ARG 23 HG3 0.06 -0.08 0.01 -0.04 1.67 1.62 1s1iL1 ARG 23 HD2 0.04 0.04 -0.00 -0.04 3.22 3.25 1s1iL1 ARG 23 HD3 0.03 -0.04 -0.06 -0.04 3.22 3.12 1s1iL1 VAL 24 H 0.10 0.51 -0.07 -0.55 8.24 8.23 1s1iL1 VAL 24 HA 0.08 0.09 0.95 -0.75 4.13 4.50 1s1iL1 VAL 24 HB 0.09 0.01 0.24 -0.04 2.12 2.42 1s1iL1 VAL 24 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.88 1s1iL1 VAL 24 HG23 -0.02 -0.00 -0.06 -0.04 0.95 0.82 1s1iL1 ARG 25 H 0.19 -0.20 -0.03 -0.55 8.46 7.88 1s1iL1 ARG 25 HA 0.15 0.19 0.90 -0.75 4.34 4.82 1s1iL1 ARG 25 HB2 0.13 -0.04 -0.01 -0.04 1.90 1.93 1s1iL1 ARG 25 HB3 0.07 0.51 -0.15 -0.04 1.80 2.19 1s1iL1 ARG 25 HG2 0.02 0.00 0.02 -0.04 1.67 1.68 1s1iL1 ARG 25 HG3 0.05 -0.04 0.18 -0.04 1.67 1.82 1s1iL1 ARG 25 HD2 0.07 -0.06 0.16 -0.04 3.22 3.35 1s1iL1 ARG 25 HD3 0.06 0.20 0.13 -0.04 3.22 3.57 1s1iL1 VAL 26 H 0.15 0.35 0.14 -0.55 8.24 8.34 1s1iL1 VAL 26 HA 0.27 0.05 0.57 -0.75 4.13 4.27 1s1iL1 VAL 26 HB 0.06 0.11 0.08 -0.04 2.12 2.33 1s1iL1 VAL 26 HG13 0.01 0.02 0.08 -0.04 0.97 1.04 1s1iL1 VAL 26 HG23 -0.19 0.03 0.06 -0.04 0.95 0.81 1s1iL1 TRP 27 H 0.29 -0.20 -0.18 -0.55 7.97 7.33 1s1iL1 TRP 27 HA 0.02 0.10 0.62 -0.75 4.62 4.61 1s1iL1 TRP 27 HB2 0.01 0.14 0.17 -0.04 3.23 3.52 1s1iL1 TRP 27 HB3 -0.00 -0.12 0.08 -0.04 3.23 3.14 1s1iL1 TRP 27 HD1 -0.02 -0.01 -0.20 -0.04 7.22 6.95 1s1iL1 TRP 27 HE1 -0.01 -0.01 -0.07 -0.04 10.20 10.07 1s1iL1 TRP 27 HE3 0.01 0.01 0.06 -0.04 7.59 7.63 1s1iL1 TRP 27 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.36 1s1iL1 TRP 27 HZ3 0.01 -0.02 0.01 -0.04 7.13 7.09 1s1iL1 TRP 27 HH2 0.00 -0.02 -0.01 -0.04 7.19 7.13 1s1iL1 GLU 28 H 0.15 0.07 -0.27 -0.55 8.60 8.00 1s1iL1 GLU 28 HA -0.11 0.11 0.41 -0.75 4.29 3.94 1s1iL1 GLU 28 HB2 0.02 -0.11 0.05 -0.04 2.09 2.01 1s1iL1 GLU 28 HB3 -0.33 0.12 0.06 -0.04 1.99 1.80 1s1iL1 GLU 28 HG2 -0.19 0.02 -0.11 -0.04 2.34 2.02 1s1iL1 GLU 28 HG3 -0.06 0.02 0.02 -0.04 2.34 2.28 1s1iL1 TYR 29 H -0.04 -0.10 0.07 -0.55 8.29 7.67 1s1iL1 TYR 29 HA 0.08 0.06 0.39 -0.75 4.56 4.33 1s1iL1 TYR 29 HB2 -0.28 -0.18 0.18 -0.04 3.06 2.74 1s1iL1 TYR 29 HB3 -0.25 0.02 -0.02 -0.04 2.98 2.69 1s1iL1 TYR 29 HD2 0.00 -0.07 -0.35 -0.04 7.15 6.69 1s1iL1 TYR 29 HE2 -0.16 -0.01 -0.05 -0.04 6.85 6.59 1s1iL1 ARG 30 H 0.06 0.51 -0.01 -0.55 8.46 8.46 1s1iL1 ARG 30 HA 0.06 -0.04 0.52 -0.75 4.34 4.13 1s1iL1 ARG 30 HB2 0.01 -0.07 0.18 -0.04 1.90 1.97 1s1iL1 ARG 30 HB3 -0.20 0.19 0.08 -0.04 1.80 1.83 1s1iL1 ARG 30 HG2 -0.14 -0.04 0.03 -0.04 1.67 1.48 1s1iL1 ARG 30 HG3 -0.19 -0.04 -0.01 -0.04 1.67 1.39 1s1iL1 ARG 30 HD2 -0.03 -0.02 0.06 -0.04 3.22 3.19 1s1iL1 ARG 30 HD3 -0.12 -0.03 0.04 -0.04 3.22 3.06 1s1iL1 GLN 31 H -0.11 0.03 0.11 -0.55 8.47 7.94 1s1iL1 GLN 31 HA -0.13 -0.10 0.28 -0.75 4.36 3.66 1s1iL1 GLN 31 HB2 -0.17 -0.10 0.19 -0.04 2.15 2.03 1s1iL1 GLN 31 HB3 -0.30 -0.11 -0.00 -0.04 2.02 1.57 1s1iL1 GLN 31 HG2 -0.42 0.51 0.05 -0.04 2.40 2.50 1s1iL1 GLN 31 HG3 -0.18 0.04 0.08 -0.04 2.39 2.28 1s1iL1 GLN 31 HE21 -0.05 -0.10 -0.01 -0.04 6.97 6.76 1s1iL1 GLN 31 HE22 -0.11 0.02 -0.00 -0.04 7.69 7.56 1s1iL1 LYS 32 H 0.01 0.29 -0.30 -0.55 8.42 7.87 1s1iL1 LYS 32 HA -0.05 0.02 0.69 -0.75 4.32 4.23 1s1iL1 LYS 32 HB2 0.03 0.19 0.02 -0.04 1.87 2.07 1s1iL1 LYS 32 HB3 0.21 0.06 0.16 -0.04 1.79 2.19 1s1iL1 LYS 32 HG2 -0.35 -0.13 0.02 -0.04 1.46 0.96 1s1iL1 LYS 32 HG3 -0.22 0.18 -0.04 -0.04 1.46 1.33 1s1iL1 LYS 32 HD2 -0.37 -0.09 0.05 -0.04 1.69 1.24 1s1iL1 LYS 32 HD3 -0.19 -0.10 0.12 -0.04 1.68 1.47 1s1iL1 LYS 32 HE2 -0.07 0.27 0.44 -0.04 2.99 3.59 1s1iL1 LYS 32 HE3 -0.05 -0.07 0.06 -0.04 2.99 2.89 1s1iL1 ASN 33 H -0.05 0.10 0.06 -0.55 8.53 8.09 1s1iL1 ASN 33 HA 0.01 0.07 0.46 -0.75 4.76 4.54 1s1iL1 ASN 33 HB2 0.00 -0.14 0.19 -0.04 2.88 2.89 1s1iL1 ASN 33 HB3 -0.02 -0.06 0.04 -0.04 2.79 2.70 1s1iL1 ASN 33 HD21 -0.01 -0.08 0.00 -0.04 7.03 6.90 1s1iL1 ASN 33 HD22 0.00 0.07 0.01 -0.04 7.74 7.78 1s1iL1 VAL 34 H 0.03 0.01 0.15 -0.55 8.24 7.88 1s1iL1 VAL 34 HA 0.07 -0.06 0.36 -0.75 4.13 3.75 1s1iL1 VAL 34 HB 0.03 -0.03 0.08 -0.04 2.12 2.16 1s1iL1 VAL 34 HG13 0.03 0.02 0.01 -0.04 0.97 0.99 1s1iL1 VAL 34 HG23 0.06 -0.01 0.08 -0.04 0.95 1.03 1s1iL1 ILE 35 H 0.12 0.07 0.09 -0.55 8.25 7.97 1s1iL1 ILE 35 HA 0.19 -0.01 0.36 -0.75 4.18 3.97 1s1iL1 ILE 35 HB 0.06 0.29 0.43 -0.04 1.89 2.63 1s1iL1 ILE 35 HG12 0.02 -0.03 -0.03 -0.04 1.49 1.42 1s1iL1 ILE 35 HG13 0.04 -0.07 -0.37 -0.04 1.21 0.77 1s1iL1 ILE 35 HG23 0.19 -0.02 -0.15 -0.04 0.93 0.91 1s1iL1 ILE 35 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 1s1iL1 HIS 36 H 0.49 0.08 -0.11 -0.55 8.41 8.32 1s1iL1 HIS 36 HA 0.09 0.23 0.66 -0.75 4.63 4.86 1s1iL1 HIS 36 HB2 0.18 0.07 -0.16 -0.04 3.26 3.31 1s1iL1 HIS 36 HB3 0.09 -0.48 0.28 -0.04 3.20 3.05 1s1iL1 HIS 36 HD2 -0.00 -0.04 -0.13 -0.04 6.97 6.75 1s1iL1 HIS 36 HE1 -0.04 0.03 -0.02 -0.04 7.75 7.67 1s1iL1 ARG 37 H 0.05 0.21 0.24 -0.55 8.46 8.42 1s1iL1 ARG 37 HA -1.35 0.06 0.40 -0.75 4.34 2.69 1s1iL1 ARG 37 HB2 -0.36 -0.03 0.09 -0.04 1.90 1.55 1s1iL1 ARG 37 HB3 -0.52 0.19 0.41 -0.04 1.80 1.83 1s1iL1 ARG 37 HG2 0.14 0.04 -0.70 -0.04 1.67 1.12 1s1iL1 ARG 37 HG3 -0.01 -0.05 -0.36 -0.04 1.67 1.21 1s1iL1 ARG 37 HD2 -0.03 0.01 -0.07 -0.04 3.22 3.09 1s1iL1 ARG 37 HD3 0.05 -0.00 -0.12 -0.04 3.22 3.11 1s1iL1 ALA 38 H -0.25 0.48 0.31 -0.55 8.40 8.40 1s1iL1 ALA 38 HA -0.13 0.09 0.56 -0.75 4.34 4.10 1s1iL1 ALA 38 HB3 -0.10 0.01 -0.03 -0.04 1.41 1.25 1s1iL1 ALA 39 H -0.06 0.12 0.14 -0.55 8.40 8.06 1s1iL1 ALA 39 HA -0.01 0.07 0.49 -0.75 4.34 4.14 1s1iL1 ALA 39 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 1s1iL1 ARG 40 H -0.06 0.14 0.00 -0.55 8.46 7.99 1s1iL1 ARG 40 HA -0.08 0.20 0.81 -0.75 4.34 4.52 1s1iL1 ARG 40 HB2 -0.09 0.11 -0.15 -0.04 1.90 1.73 1s1iL1 ARG 40 HB3 -0.09 0.02 0.05 -0.04 1.80 1.73 1s1iL1 ARG 40 HG2 -0.02 0.03 -0.12 -0.04 1.67 1.51 1s1iL1 ARG 40 HG3 -0.03 -0.21 -0.27 -0.04 1.67 1.12 1s1iL1 ARG 40 HD2 -0.03 0.03 -0.05 -0.04 3.22 3.12 1s1iL1 ARG 40 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 1s1iL1 PRO 41 HA -0.21 0.12 0.52 -0.51 4.44 4.36 1s1iL1 PRO 41 HB2 -0.30 0.16 -0.17 -0.04 2.28 1.93 1s1iL1 PRO 41 HB3 -0.32 -0.05 0.06 -0.04 2.02 1.66 1s1iL1 PRO 41 HG2 -0.85 0.05 -0.06 -0.04 2.03 1.13 1s1iL1 PRO 41 HG3 -1.05 0.05 -0.09 -0.04 2.03 0.90 1s1iL1 PRO 41 HD2 -0.34 0.12 0.10 -0.04 3.68 3.52 1s1iL1 PRO 41 HD3 -0.47 0.22 -0.00 -0.04 3.65 3.35 1s1iL1 THR 42 H -0.15 0.10 0.06 -0.55 8.28 7.74 1s1iL1 THR 42 HA -0.11 0.15 0.54 -0.75 4.39 4.22 1s1iL1 THR 42 HB -0.14 0.05 0.04 -0.04 4.32 4.23 1s1iL1 THR 42 HG23 -0.11 -0.02 0.00 -0.04 1.22 1.06 1s1iL1 ARG 43 H -0.16 0.12 -0.07 -0.55 8.46 7.81 1s1iL1 ARG 43 HA -0.15 0.23 0.91 -0.75 4.34 4.58 1s1iL1 ARG 43 HB2 -0.09 -0.11 0.14 -0.04 1.90 1.81 1s1iL1 ARG 43 HB3 -0.08 0.04 0.07 -0.04 1.80 1.79 1s1iL1 ARG 43 HG2 -0.01 0.07 -0.03 -0.04 1.67 1.66 1s1iL1 ARG 43 HG3 -0.07 0.01 -0.36 -0.04 1.67 1.21 1s1iL1 ARG 43 HD2 -0.01 0.24 -0.06 -0.04 3.22 3.35 1s1iL1 ARG 43 HD3 -0.10 -0.12 -0.03 -0.04 3.22 2.93 1s1iL1 PRO 44 HA -0.18 0.13 0.69 -0.51 4.44 4.57 1s1iL1 PRO 44 HB2 -0.47 -0.00 -0.05 -0.04 2.28 1.72 1s1iL1 PRO 44 HB3 -0.12 0.04 0.04 -0.04 2.02 1.94 1s1iL1 PRO 44 HG2 -0.27 -0.00 -0.01 -0.04 2.03 1.71 1s1iL1 PRO 44 HG3 -0.17 0.12 -0.13 -0.04 2.03 1.81 1s1iL1 PRO 44 HD2 -0.29 0.04 0.17 -0.04 3.68 3.56 1s1iL1 PRO 44 HD3 -0.19 0.41 -0.52 -0.04 3.65 3.31 1s1iL1 ASP 45 H -0.21 0.03 -0.07 -0.55 8.40 7.60 1s1iL1 ASP 45 HA 0.08 0.12 0.65 -0.75 4.63 4.72 1s1iL1 ASP 45 HB2 -0.03 -0.04 0.17 -0.04 2.71 2.77 1s1iL1 ASP 45 HB3 -0.05 -0.05 0.17 -0.04 2.70 2.73 1s1iL1 LYS 46 H -0.05 -0.09 -0.18 -0.55 8.42 7.55 1s1iL1 LYS 46 HA 0.07 0.05 0.34 -0.75 4.32 4.03 1s1iL1 LYS 46 HB2 -0.02 -0.04 0.07 -0.04 1.87 1.83 1s1iL1 LYS 46 HB3 0.09 -0.06 -0.01 -0.04 1.79 1.77 1s1iL1 LYS 46 HG2 0.19 0.04 0.01 -0.04 1.46 1.65 1s1iL1 LYS 46 HG3 0.06 0.00 0.02 -0.04 1.46 1.50 1s1iL1 LYS 46 HD2 0.71 0.01 -0.00 -0.04 1.69 2.36 1s1iL1 LYS 46 HD3 0.08 0.06 0.01 -0.04 1.68 1.79 1s1iL1 LYS 46 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 1s1iL1 LYS 46 HE3 0.07 -0.07 0.02 -0.04 2.99 2.97 1s1iL1 ALA 47 H -0.15 0.23 -0.16 -0.55 8.40 7.78 1s1iL1 ALA 47 HA -0.12 -0.03 0.55 -0.75 4.34 3.99 1s1iL1 ALA 47 HB3 -0.38 0.00 -0.01 -0.04 1.41 0.97 1s1iL1 ARG 48 H 0.05 -0.04 0.01 -0.55 8.46 7.92 1s1iL1 ARG 48 HA -0.01 0.06 0.44 -0.75 4.34 4.07 1s1iL1 ARG 48 HB2 0.02 0.56 0.35 -0.04 1.90 2.79 1s1iL1 ARG 48 HB3 0.03 -0.11 0.28 -0.04 1.80 1.95 1s1iL1 ARG 48 HG2 0.07 0.01 0.07 -0.04 1.67 1.77 1s1iL1 ARG 48 HG3 0.11 -0.23 -0.40 -0.04 1.67 1.10 1s1iL1 ARG 48 HD2 0.02 0.29 0.00 -0.04 3.22 3.49 1s1iL1 ARG 48 HD3 0.06 -0.08 0.02 -0.04 3.22 3.18 1s1iL1 ARG 49 H -0.00 -0.33 -0.36 -0.55 8.46 7.22 1s1iL1 ARG 49 HA 0.03 0.06 0.35 -0.75 4.34 4.02 1s1iL1 ARG 49 HB2 0.03 0.64 0.19 -0.04 1.90 2.72 1s1iL1 ARG 49 HB3 0.03 0.26 0.23 -0.04 1.80 2.28 1s1iL1 ARG 49 HG2 0.07 -0.10 -0.02 -0.04 1.67 1.58 1s1iL1 ARG 49 HG3 0.07 -0.04 -0.20 -0.04 1.67 1.46 1s1iL1 ARG 49 HD2 0.04 -0.03 0.01 -0.04 3.22 3.19 1s1iL1 ARG 49 HD3 0.03 0.06 0.02 -0.04 3.22 3.29 1s1iL1 LEU 50 H 0.01 0.79 0.24 -0.55 8.37 8.86 1s1iL1 LEU 50 HA 0.06 0.09 0.49 -0.75 4.35 4.24 1s1iL1 LEU 50 HB2 -0.05 -0.08 0.08 -0.04 1.64 1.55 1s1iL1 LEU 50 HB3 0.02 0.03 -0.08 -0.04 1.64 1.57 1s1iL1 LEU 50 HG 0.12 0.01 0.07 -0.04 1.64 1.80 1s1iL1 LEU 50 HD13 0.18 0.02 0.04 -0.04 0.93 1.13 1s1iL1 LEU 50 HD23 -0.03 0.13 0.19 -0.04 0.89 1.14 1s1iL1 GLY 51 H -0.01 -0.13 -0.18 -0.55 8.43 7.56 1s1iL1 GLY 51 HA2 -0.06 0.03 0.17 -0.51 4.01 3.65 1s1iL1 GLY 51 HA3 -0.01 0.21 0.70 -0.51 4.01 4.40 1s1iL1 TYR 52 H -0.17 0.44 0.09 -0.55 8.29 8.10 1s1iL1 TYR 52 HA -0.92 0.24 0.68 -0.75 4.56 3.81 1s1iL1 TYR 52 HB2 -0.22 0.07 -0.16 -0.04 3.06 2.70 1s1iL1 TYR 52 HB3 -0.21 -0.13 0.04 -0.04 2.98 2.63 1s1iL1 TYR 52 HD2 -0.18 -0.01 -0.28 -0.04 7.15 6.64 1s1iL1 TYR 52 HE2 -0.06 -0.03 -0.24 -0.04 6.85 6.48 1s1iL1 LYS 53 H -1.48 0.42 0.15 -0.55 8.42 6.95 1s1iL1 LYS 53 HA -0.13 0.14 0.52 -0.75 4.32 4.09 1s1iL1 LYS 53 HB2 -0.17 0.18 0.06 -0.04 1.87 1.90 1s1iL1 LYS 53 HB3 -0.16 0.02 0.13 -0.04 1.79 1.74 1s1iL1 LYS 53 HG2 -0.19 0.03 -0.10 -0.04 1.46 1.15 1s1iL1 LYS 53 HG3 -0.46 -0.14 -0.29 -0.04 1.46 0.53 1s1iL1 LYS 53 HD2 -0.92 -0.11 -0.02 -0.04 1.69 0.60 1s1iL1 LYS 53 HD3 -0.26 0.15 -0.49 -0.04 1.68 1.04 1s1iL1 LYS 53 HE2 -0.68 -0.01 -0.12 -0.04 2.99 2.14 1s1iL1 LYS 53 HE3 -0.06 0.05 -0.13 -0.04 2.99 2.80 1s1iL1 ALA 54 H -0.06 0.11 0.12 -0.55 8.40 8.03 1s1iL1 ALA 54 HA -0.08 0.13 0.70 -0.75 4.34 4.33 1s1iL1 ALA 54 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 1s1iL1 LYS 55 H -0.07 0.51 0.29 -0.55 8.42 8.60 1s1iL1 LYS 55 HA -0.00 0.00 0.27 -0.75 4.32 3.84 1s1iL1 LYS 55 HB2 0.02 0.02 -0.22 -0.04 1.87 1.65 1s1iL1 LYS 55 HB3 0.08 0.05 0.02 -0.04 1.79 1.90 1s1iL1 LYS 55 HG2 -0.11 0.11 -0.23 -0.04 1.46 1.19 1s1iL1 LYS 55 HG3 0.02 0.01 -0.04 -0.04 1.46 1.40 1s1iL1 LYS 55 HD2 0.03 -0.07 0.08 -0.04 1.69 1.69 1s1iL1 LYS 55 HD3 -0.00 -0.05 0.14 -0.04 1.68 1.73 1s1iL1 LYS 55 HE2 0.01 -0.05 0.04 -0.04 2.99 2.94 1s1iL1 LYS 55 HE3 -0.00 -0.07 0.04 -0.04 2.99 2.92 1s1iL1 GLN 56 H 0.04 0.10 0.14 -0.55 8.47 8.20 1s1iL1 GLN 56 HA -0.03 0.13 0.65 -0.75 4.36 4.35 1s1iL1 GLN 56 HB2 0.04 -0.02 0.13 -0.04 2.15 2.27 1s1iL1 GLN 56 HB3 0.06 0.06 0.07 -0.04 2.02 2.17 1s1iL1 GLN 56 HG2 0.18 -0.00 0.05 -0.04 2.40 2.58 1s1iL1 GLN 56 HG3 -0.32 -0.06 0.11 -0.04 2.39 2.09 1s1iL1 GLN 56 HE21 0.03 0.02 0.03 -0.04 6.97 7.01 1s1iL1 GLN 56 HE22 0.06 -0.01 0.03 -0.04 7.69 7.73 1s1iL1 GLY 57 H -0.25 0.16 0.17 -0.55 8.43 7.96 1s1iL1 GLY 57 HA2 -0.45 -0.02 0.26 -0.51 4.01 3.29 1s1iL1 GLY 57 HA3 -0.26 0.15 0.59 -0.51 4.01 3.98 1s1iL1 PHE 58 H -0.02 0.19 -0.19 -0.55 8.34 7.77 1s1iL1 PHE 58 HA -0.15 0.31 1.16 -0.75 4.62 5.19 1s1iL1 PHE 58 HB2 -0.42 0.10 0.11 -0.04 3.15 2.91 1s1iL1 PHE 58 HB3 -0.43 -0.05 -0.03 -0.04 3.06 2.50 1s1iL1 PHE 58 HD2 -0.43 0.03 -0.01 -0.04 7.28 6.83 1s1iL1 PHE 58 HE2 -1.55 0.02 -0.04 -0.04 7.38 5.77 1s1iL1 PHE 58 HZ -0.73 -0.04 -0.08 -0.04 7.32 6.43 1s1iL1 VAL 59 H 0.12 0.43 0.16 -0.55 8.24 8.40 1s1iL1 VAL 59 HA 0.16 0.19 0.78 -0.75 4.13 4.50 1s1iL1 VAL 59 HB 0.26 -0.00 -0.00 -0.04 2.12 2.33 1s1iL1 VAL 59 HG13 0.06 -0.02 -0.27 -0.04 0.97 0.70 1s1iL1 VAL 59 HG23 0.13 0.02 -0.07 -0.04 0.95 0.99 1s1iL1 ILE 60 H 0.14 0.33 0.16 -0.55 8.25 8.34 1s1iL1 ILE 60 HA 0.22 0.33 1.31 -0.75 4.18 5.29 1s1iL1 ILE 60 HB 0.01 -0.03 -0.11 -0.04 1.89 1.71 1s1iL1 ILE 60 HG12 -0.05 -0.00 -0.28 -0.04 1.49 1.12 1s1iL1 ILE 60 HG13 -0.20 -0.14 -0.43 -0.04 1.21 0.41 1s1iL1 ILE 60 HG23 0.20 -0.05 -0.11 -0.04 0.93 0.94 1s1iL1 ILE 60 HD13 0.11 -0.01 -0.22 -0.04 0.88 0.72 1s1iL1 TYR 61 H 0.26 0.79 0.20 -0.55 8.29 9.00 1s1iL1 TYR 61 HA 0.06 -0.04 0.93 -0.75 4.56 4.75 1s1iL1 TYR 61 HB2 0.04 0.09 -0.03 -0.04 3.06 3.13 1s1iL1 TYR 61 HB3 0.08 0.20 -0.02 -0.04 2.98 3.19 1s1iL1 TYR 61 HD2 0.07 -0.17 -0.36 -0.04 7.15 6.64 1s1iL1 TYR 61 HE2 0.05 0.05 -0.09 -0.04 6.85 6.81 1s1iL1 ARG 62 H 0.16 -0.08 0.08 -0.55 8.46 8.07 1s1iL1 ARG 62 HA 0.15 0.20 0.72 -0.75 4.34 4.65 1s1iL1 ARG 62 HB2 0.29 -0.01 -0.03 -0.04 1.90 2.10 1s1iL1 ARG 62 HB3 0.31 0.01 0.21 -0.04 1.80 2.29 1s1iL1 ARG 62 HG2 -0.04 -0.06 -0.02 -0.04 1.67 1.51 1s1iL1 ARG 62 HG3 0.02 0.01 0.04 -0.04 1.67 1.70 1s1iL1 ARG 62 HD2 -0.75 -0.04 -0.01 -0.04 3.22 2.37 1s1iL1 ARG 62 HD3 -0.11 0.06 -0.00 -0.04 3.22 3.12 1s1iL1 VAL 63 H 0.28 0.54 0.33 -0.55 8.24 8.84 1s1iL1 VAL 63 HA 0.12 -0.06 0.38 -0.75 4.13 3.82 1s1iL1 VAL 63 HB 0.12 -0.13 -0.20 -0.04 2.12 1.87 1s1iL1 VAL 63 HG13 0.00 0.12 0.14 -0.04 0.97 1.19 1s1iL1 VAL 63 HG23 0.05 0.10 -0.19 -0.04 0.95 0.87 1s1iL1 ARG 64 H -0.02 0.21 0.22 -0.55 8.46 8.32 1s1iL1 ARG 64 HA -0.74 0.25 0.79 -0.75 4.34 3.88 1s1iL1 ARG 64 HB2 -0.05 -0.10 0.10 -0.04 1.90 1.81 1s1iL1 ARG 64 HB3 -0.64 0.04 -0.05 -0.04 1.80 1.10 1s1iL1 ARG 64 HG2 0.11 0.05 -0.18 -0.04 1.67 1.60 1s1iL1 ARG 64 HG3 0.01 0.02 -0.07 -0.04 1.67 1.60 1s1iL1 ARG 64 HD2 0.04 -0.22 0.03 -0.04 3.22 3.03 1s1iL1 ARG 64 HD3 0.06 -0.11 -0.17 -0.04 3.22 2.97 1s1iL1 VAL 65 H 0.16 0.07 0.15 -0.55 8.24 8.07 1s1iL1 VAL 65 HA -0.05 0.24 1.01 -0.75 4.13 4.57 1s1iL1 VAL 65 HB -0.09 -0.05 -0.05 -0.04 2.12 1.89 1s1iL1 VAL 65 HG13 0.03 -0.01 -0.48 -0.04 0.97 0.47 1s1iL1 VAL 65 HG23 -0.12 0.13 0.21 -0.04 0.95 1.12 1s1iL1 ARG 66 H -0.57 0.47 0.22 -0.55 8.46 8.03 1s1iL1 ARG 66 HA -2.10 0.09 0.24 -0.75 4.34 1.81 1s1iL1 ARG 66 HB2 -0.21 0.16 -0.09 -0.04 1.90 1.71 1s1iL1 ARG 66 HB3 -0.19 -0.07 0.18 -0.04 1.80 1.68 1s1iL1 ARG 66 HG2 -0.08 -0.00 0.05 -0.04 1.67 1.60 1s1iL1 ARG 66 HG3 -0.21 0.10 -0.52 -0.04 1.67 0.99 1s1iL1 ARG 66 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.13 1s1iL1 ARG 66 HD3 0.00 -0.00 -0.13 -0.04 3.22 3.05 1s1iL1 ARG 67 H -0.15 0.16 0.01 -0.55 8.46 7.92 1s1iL1 ARG 67 HA -0.04 0.42 0.43 -0.75 4.34 4.40 1s1iL1 ARG 67 HB2 0.02 0.00 0.27 -0.04 1.90 2.15 1s1iL1 ARG 67 HB3 0.04 0.13 0.07 -0.04 1.80 2.00 1s1iL1 ARG 67 HG2 0.21 -0.07 0.08 -0.04 1.67 1.84 1s1iL1 ARG 67 HG3 0.24 -0.17 -0.45 -0.04 1.67 1.24 1s1iL1 ARG 67 HD2 0.10 0.02 0.07 -0.04 3.22 3.36 1s1iL1 ARG 67 HD3 0.19 0.06 0.04 -0.04 3.22 3.46 1s1iL1 GLY 68 H -0.01 0.05 0.12 -0.55 8.43 8.05 1s1iL1 GLY 68 HA2 -0.05 0.12 0.48 -0.51 4.01 4.05 1s1iL1 GLY 68 HA3 -0.03 0.04 0.30 -0.51 4.01 3.81 1s1iL1 ASN 69 H -0.10 0.20 0.17 -0.55 8.53 8.25 1s1iL1 ASN 69 HA 0.02 0.17 0.89 -0.75 4.76 5.08 1s1iL1 ASN 69 HB2 -1.18 -0.04 0.07 -0.04 2.88 1.69 1s1iL1 ASN 69 HB3 -0.54 0.05 0.00 -0.04 2.79 2.26 1s1iL1 ASN 69 HD21 -0.23 0.01 0.02 -0.04 7.03 6.79 1s1iL1 ASN 69 HD22 -0.61 0.17 0.05 -0.04 7.74 7.31 1s1iL1 ARG 70 H 0.20 0.25 -0.11 -0.55 8.46 8.25 1s1iL1 ARG 70 HA 0.06 0.29 0.37 -0.75 4.34 4.30 1s1iL1 ARG 70 HB2 0.03 -0.04 0.10 -0.04 1.90 1.94 1s1iL1 ARG 70 HB3 0.01 0.25 0.13 -0.04 1.80 2.15 1s1iL1 ARG 70 HG2 0.04 -0.49 0.08 -0.04 1.67 1.25 1s1iL1 ARG 70 HG3 0.02 0.05 -0.06 -0.04 1.67 1.64 1s1iL1 ARG 70 HD2 0.00 0.05 -0.47 -0.04 3.22 2.76 1s1iL1 ARG 70 HD3 0.03 -0.15 -0.84 -0.04 3.22 2.22 1s1iL1 LYS 71 H 0.05 0.09 0.04 -0.55 8.42 8.04 1s1iL1 LYS 71 HA 0.03 -0.02 0.37 -0.75 4.32 3.95 1s1iL1 LYS 71 HB2 0.02 0.04 0.05 -0.04 1.87 1.93 1s1iL1 LYS 71 HB3 0.04 -0.02 0.07 -0.04 1.79 1.83 1s1iL1 LYS 71 HG2 0.04 0.02 -0.04 -0.04 1.46 1.43 1s1iL1 LYS 71 HG3 0.12 -0.24 -0.46 -0.04 1.46 0.84 1s1iL1 LYS 71 HD2 0.02 0.23 0.24 -0.04 1.69 2.13 1s1iL1 LYS 71 HD3 -0.03 -0.01 0.06 -0.04 1.68 1.66 1s1iL1 LYS 71 HE2 0.06 -0.06 -0.04 -0.04 2.99 2.91 1s1iL1 LYS 71 HE3 -0.34 -0.00 0.00 -0.04 2.99 2.61 1s1iL1 ARG 72 H 0.02 0.19 0.07 -0.55 8.46 8.19 1s1iL1 ARG 72 HA 0.01 0.20 0.83 -0.75 4.34 4.63 1s1iL1 ARG 72 HB2 0.02 0.08 0.03 -0.04 1.90 2.00 1s1iL1 ARG 72 HB3 0.05 0.09 -0.29 -0.04 1.80 1.60 1s1iL1 ARG 72 HG2 0.02 -0.11 -0.24 -0.04 1.67 1.30 1s1iL1 ARG 72 HG3 0.02 0.12 -0.20 -0.04 1.67 1.57 1s1iL1 ARG 72 HD2 0.02 0.23 -0.31 -0.04 3.22 3.12 1s1iL1 ARG 72 HD3 0.05 0.08 -0.24 -0.04 3.22 3.06 1s1iL1 PRO 73 HA 0.00 0.06 0.63 -0.51 4.44 4.62 1s1iL1 PRO 73 HB2 -0.00 0.13 -0.02 -0.04 2.28 2.35 1s1iL1 PRO 73 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.04 1s1iL1 PRO 73 HG2 -0.00 0.04 0.01 -0.04 2.03 2.04 1s1iL1 PRO 73 HG3 -0.01 0.02 0.02 -0.04 2.03 2.03 1s1iL1 PRO 73 HD2 0.00 0.15 0.22 -0.04 3.68 4.02 1s1iL1 PRO 73 HD3 -0.00 0.13 -0.02 -0.04 3.65 3.72 1s1iL1 VAL 74 H 0.00 0.07 0.17 -0.55 8.24 7.94 1s1iL1 VAL 74 HA 0.00 0.26 0.80 -0.75 4.13 4.44 1s1iL1 VAL 74 HB 0.01 -0.08 0.07 -0.04 2.12 2.07 1s1iL1 VAL 74 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.87 1s1iL1 VAL 74 HG23 0.00 0.07 0.08 -0.04 0.95 1.07 1s1iL1 PRO 75 HA -0.01 0.03 0.55 -0.51 4.44 4.50 1s1iL1 PRO 75 HB2 -0.02 0.08 0.02 -0.04 2.28 2.32 1s1iL1 PRO 75 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.03 1s1iL1 PRO 75 HG2 -0.01 -0.04 0.07 -0.04 2.03 2.01 1s1iL1 PRO 75 HG3 -0.01 0.04 -0.09 -0.04 2.03 1.93 1s1iL1 PRO 75 HD2 -0.00 0.10 0.22 -0.04 3.68 3.96 1s1iL1 PRO 75 HD3 0.00 0.31 0.09 -0.04 3.65 4.01 1s1iL1 LYS 76 H -0.01 0.05 0.11 -0.55 8.42 8.02 1s1iL1 LYS 76 HA 0.00 0.08 0.41 -0.75 4.32 4.06 1s1iL1 LYS 76 HB2 0.00 -0.13 0.22 -0.04 1.87 1.91 1s1iL1 LYS 76 HB3 -0.00 0.02 0.14 -0.04 1.79 1.91 1s1iL1 LYS 76 HG2 -0.01 0.14 -0.07 -0.04 1.46 1.47 1s1iL1 LYS 76 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.40 1s1iL1 LYS 76 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1s1iL1 LYS 76 HD3 -0.01 -0.05 0.09 -0.04 1.68 1.67 1s1iL1 LYS 76 HE2 -0.02 -0.22 -0.23 -0.04 2.99 2.49 1s1iL1 LYS 76 HE3 -0.04 0.38 -0.16 -0.04 2.99 3.13 1s1iL1 GLY 77 H 0.01 0.05 0.10 -0.55 8.43 8.04 1s1iL1 GLY 77 HA2 0.03 0.10 0.45 -0.51 4.01 4.08 1s1iL1 GLY 77 HA3 0.04 -0.00 0.39 -0.51 4.01 3.92 1s1iL1 ALA 78 H 0.11 0.11 0.17 -0.55 8.40 8.24 1s1iL1 ALA 78 HA -0.27 0.00 0.33 -0.75 4.34 3.66 1s1iL1 ALA 78 HB3 -0.12 0.08 0.08 -0.04 1.41 1.41 1s1iL1 THR 79 H -0.02 -0.08 -0.33 -0.55 8.28 7.31 1s1iL1 THR 79 HA -0.09 0.15 0.28 -0.75 4.39 3.98 1s1iL1 THR 79 HB -0.00 0.22 0.02 -0.04 4.32 4.52 1s1iL1 THR 79 HG23 0.06 -0.04 -0.09 -0.04 1.22 1.11 1s1iL1 TYR 80 H 0.08 -0.11 -0.18 -0.55 8.29 7.53 1s1iL1 TYR 80 HA 0.00 0.04 0.25 -0.75 4.56 4.10 1s1iL1 TYR 80 HB2 0.00 0.05 0.00 -0.04 3.06 3.07 1s1iL1 TYR 80 HB3 0.00 -0.04 0.07 -0.04 2.98 2.97 1s1iL1 TYR 80 HD2 0.00 -0.02 -0.15 -0.04 7.15 6.94 1s1iL1 TYR 80 HE2 0.00 -0.03 0.01 -0.04 6.85 6.79 1s1iL1 GLY 81 H 0.08 0.31 0.14 -0.55 8.43 8.42 1s1iL1 GLY 81 HA2 0.06 0.00 0.26 -0.51 4.01 3.82 1s1iL1 GLY 81 HA3 -0.06 0.09 0.60 -0.51 4.01 4.13 1s1iL1 LYS 82 H -0.02 0.06 0.07 -0.55 8.42 7.98 1s1iL1 LYS 82 HA 0.01 0.05 0.36 -0.75 4.32 3.98 1s1iL1 LYS 82 HB2 -0.00 -0.06 -0.04 -0.04 1.87 1.72 1s1iL1 LYS 82 HB3 -0.01 -0.12 -0.93 -0.04 1.79 0.68 1s1iL1 LYS 82 HG2 -0.00 -0.03 -0.13 -0.04 1.46 1.26 1s1iL1 LYS 82 HG3 0.00 0.13 -0.27 -0.04 1.46 1.28 1s1iL1 LYS 82 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.58 1s1iL1 LYS 82 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1s1iL1 LYS 82 HE2 0.01 0.03 0.18 -0.04 2.99 3.18 1s1iL1 LYS 82 HE3 0.01 -0.05 0.03 -0.04 2.99 2.94 1s1iL1 PRO 83 HA -0.03 -0.17 0.14 -0.51 4.44 3.87 1s1iL1 PRO 83 HB2 -0.02 0.05 -0.22 -0.04 2.28 2.05 1s1iL1 PRO 83 HB3 -0.03 0.49 -0.02 -0.04 2.02 2.41 1s1iL1 PRO 83 HG2 -0.00 -0.04 0.03 -0.04 2.03 1.98 1s1iL1 PRO 83 HG3 -0.00 -0.01 -0.03 -0.04 2.03 1.95 1s1iL1 PRO 83 HD2 0.01 0.10 0.51 -0.04 3.68 4.26 1s1iL1 PRO 83 HD3 0.01 0.08 -0.38 -0.04 3.65 3.32 1s1iL1 THR 84 H -0.04 0.13 -0.03 -0.55 8.28 7.80 1s1iL1 THR 84 HA -0.01 0.14 0.54 -0.75 4.39 4.31 1s1iL1 THR 84 HB -0.02 -0.00 0.18 -0.04 4.32 4.44 1s1iL1 THR 84 HG23 -0.02 -0.02 0.04 -0.04 1.22 1.18 1s1iL1 ASN 85 H -0.02 0.09 0.09 -0.55 8.53 8.14 1s1iL1 ASN 85 HA -0.01 0.07 0.49 -0.75 4.76 4.56 1s1iL1 ASN 85 HB2 -0.02 -0.04 0.18 -0.04 2.88 2.97 1s1iL1 ASN 85 HB3 -0.01 0.06 0.03 -0.04 2.79 2.83 1s1iL1 ASN 85 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 1s1iL1 ASN 85 HD22 -0.01 -0.01 0.06 -0.04 7.74 7.74 1s1iL1 GLN 86 H -0.01 0.33 0.24 -0.55 8.47 8.49 1s1iL1 GLN 86 HA -0.01 0.08 0.44 -0.75 4.36 4.11 1s1iL1 GLN 86 HB2 -0.03 -0.02 -0.45 -0.04 2.15 1.60 1s1iL1 GLN 86 HB3 -0.01 0.03 -0.05 -0.04 2.02 1.95 1s1iL1 GLN 86 HG2 -0.01 0.08 0.13 -0.04 2.40 2.55 1s1iL1 GLN 86 HG3 -0.02 0.05 0.03 -0.04 2.39 2.41 1s1iL1 GLN 86 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1s1iL1 GLN 86 HE22 0.00 0.07 0.02 -0.04 7.69 7.75 1s1iL1 GLY 87 H -0.00 0.08 0.11 -0.55 8.43 8.07 1s1iL1 GLY 87 HA2 0.00 -0.01 0.31 -0.51 4.01 3.81 1s1iL1 GLY 87 HA3 0.00 0.15 0.59 -0.51 4.01 4.24 1s1iL1 VAL 88 H 0.01 0.09 -0.09 -0.55 8.24 7.70 1s1iL1 VAL 88 HA 0.01 0.27 0.62 -0.75 4.13 4.28 1s1iL1 VAL 88 HB 0.01 -0.07 0.11 -0.04 2.12 2.13 1s1iL1 VAL 88 HG13 0.01 0.03 0.05 -0.04 0.97 1.02 1s1iL1 VAL 88 HG23 0.01 0.02 -0.32 -0.04 0.95 0.61 1s1iL1 ASN 89 H 0.01 0.17 0.09 -0.55 8.53 8.25 1s1iL1 ASN 89 HA 0.01 0.12 0.50 -0.75 4.76 4.64 1s1iL1 ASN 89 HB2 0.01 -0.02 0.13 -0.04 2.88 2.97 1s1iL1 ASN 89 HB3 0.01 0.00 0.24 -0.04 2.79 3.00 1s1iL1 ASN 89 HD21 -0.00 0.02 -0.10 -0.04 7.03 6.91 1s1iL1 ASN 89 HD22 0.00 -0.03 0.03 -0.04 7.74 7.71 1s1iL1 GLU 90 H 0.01 0.25 0.40 -0.55 8.60 8.71 1s1iL1 GLU 90 HA -0.00 0.08 0.42 -0.75 4.29 4.03 1s1iL1 GLU 90 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.11 1s1iL1 GLU 90 HB3 0.00 0.04 -0.11 -0.04 1.99 1.88 1s1iL1 GLU 90 HG2 0.00 0.10 -0.27 -0.04 2.34 2.13 1s1iL1 GLU 90 HG3 0.00 0.01 -0.09 -0.04 2.34 2.23 1s1iL1 LEU 91 H 0.01 0.22 0.25 -0.55 8.37 8.30 1s1iL1 LEU 91 HA -0.00 0.06 0.42 -0.75 4.35 4.07 1s1iL1 LEU 91 HB2 0.02 0.05 0.01 -0.04 1.64 1.68 1s1iL1 LEU 91 HB3 0.01 0.01 0.11 -0.04 1.64 1.73 1s1iL1 LEU 91 HG 0.02 0.12 0.16 -0.04 1.64 1.90 1s1iL1 LEU 91 HD13 0.06 -0.02 -0.30 -0.04 0.93 0.64 1s1iL1 LEU 91 HD23 0.02 0.02 -0.06 -0.04 0.89 0.83 1s1iL1 LYS 92 H -0.02 0.19 0.22 -0.55 8.42 8.26 1s1iL1 LYS 92 HA -0.11 0.21 0.76 -0.75 4.32 4.43 1s1iL1 LYS 92 HB2 -0.07 -0.04 0.01 -0.04 1.87 1.72 1s1iL1 LYS 92 HB3 -0.18 0.02 0.02 -0.04 1.79 1.61 1s1iL1 LYS 92 HG2 -0.05 0.06 -0.07 -0.04 1.46 1.37 1s1iL1 LYS 92 HG3 -0.07 -0.05 -0.00 -0.04 1.46 1.29 1s1iL1 LYS 92 HD2 -0.11 -0.11 0.07 -0.04 1.69 1.49 1s1iL1 LYS 92 HD3 -0.07 0.23 -0.16 -0.04 1.68 1.64 1s1iL1 LYS 92 HE2 -0.03 0.12 -0.07 -0.04 2.99 2.97 1s1iL1 LYS 92 HE3 -0.05 -0.09 -0.00 -0.04 2.99 2.81 1s1iL1 TYR 93 H -0.56 0.12 0.04 -0.55 8.29 7.34 1s1iL1 TYR 93 HA 0.00 0.13 0.75 -0.75 4.56 4.69 1s1iL1 TYR 93 HB2 0.00 -0.11 0.05 -0.04 3.06 2.95 1s1iL1 TYR 93 HB3 -0.00 0.07 0.02 -0.04 2.98 3.03 1s1iL1 TYR 93 HD2 -0.00 0.11 -0.08 -0.04 7.15 7.14 1s1iL1 TYR 93 HE2 -0.01 -0.07 -0.11 -0.04 6.85 6.61 1s1iL1 GLN 94 H 0.12 0.10 0.17 -0.55 8.47 8.32 1s1iL1 GLN 94 HA 0.03 0.08 0.23 -0.75 4.36 3.95 1s1iL1 GLN 94 HB2 0.05 0.00 0.03 -0.04 2.15 2.18 1s1iL1 GLN 94 HB3 0.05 0.03 0.12 -0.04 2.02 2.18 1s1iL1 GLN 94 HG2 0.05 0.03 0.04 -0.04 2.40 2.47 1s1iL1 GLN 94 HG3 0.09 -0.13 0.13 -0.04 2.39 2.44 1s1iL1 GLN 94 HE21 0.05 -0.03 -0.03 -0.04 6.97 6.91 1s1iL1 GLN 94 HE22 0.05 0.01 0.01 -0.04 7.69 7.71 1s1iL1 ARG 95 H 0.18 0.00 -0.13 -0.55 8.46 7.97 1s1iL1 ARG 95 HA 0.10 -0.01 0.37 -0.75 4.34 4.04 1s1iL1 ARG 95 HB2 0.08 -0.03 0.04 -0.04 1.90 1.95 1s1iL1 ARG 95 HB3 0.07 0.00 0.07 -0.04 1.80 1.90 1s1iL1 ARG 95 HG2 0.18 -0.08 -0.03 -0.04 1.67 1.70 1s1iL1 ARG 95 HG3 0.33 0.05 -0.25 -0.04 1.67 1.76 1s1iL1 ARG 95 HD2 -0.23 0.03 -0.08 -0.04 3.22 2.90 1s1iL1 ARG 95 HD3 -0.03 -0.00 -0.09 -0.04 3.22 3.06 1s1iL1 SER 96 H 0.11 -0.01 0.22 -0.55 8.46 8.23 1s1iL1 SER 96 HA 0.08 0.31 0.52 -0.75 4.49 4.65 1s1iL1 SER 96 HB2 0.17 -0.31 0.08 -0.04 3.95 3.85 1s1iL1 SER 96 HB3 0.20 0.08 -0.06 -0.04 3.93 4.11 1s1iL1 LEU 97 H 0.13 0.31 -0.02 -0.55 8.37 8.24 1s1iL1 LEU 97 HA 0.14 0.11 0.53 -0.75 4.35 4.38 1s1iL1 LEU 97 HB2 0.12 0.01 0.29 -0.04 1.64 2.03 1s1iL1 LEU 97 HB3 0.07 0.04 0.07 -0.04 1.64 1.78 1s1iL1 LEU 97 HG -0.02 0.19 0.00 -0.04 1.64 1.77 1s1iL1 LEU 97 HD13 0.09 -0.01 -0.17 -0.04 0.93 0.80 1s1iL1 LEU 97 HD23 -0.02 -0.05 0.08 -0.04 0.89 0.86 1s1iL1 ARG 98 H 0.12 0.14 -0.61 -0.55 8.46 7.55 1s1iL1 ARG 98 HA 0.59 0.22 0.44 -0.75 4.34 4.84 1s1iL1 ARG 98 HB2 0.28 -0.24 -0.05 -0.04 1.90 1.85 1s1iL1 ARG 98 HB3 0.48 0.05 -0.03 -0.04 1.80 2.26 1s1iL1 ARG 98 HG2 1.55 0.03 0.08 -0.04 1.67 3.28 1s1iL1 ARG 98 HG3 0.58 0.27 -0.51 -0.04 1.67 1.97 1s1iL1 ARG 98 HD2 0.51 0.06 -0.02 -0.04 3.22 3.73 1s1iL1 ARG 98 HD3 0.28 -0.06 -0.06 -0.04 3.22 3.34 1s1iL1 ALA 99 H 0.10 0.13 -0.00 -0.55 8.40 8.08 1s1iL1 ALA 99 HA -0.06 0.07 0.40 -0.75 4.34 4.00 1s1iL1 ALA 99 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 1s1iL1 THR 100 H 0.03 0.36 -0.04 -0.55 8.28 8.08 1s1iL1 THR 100 HA -0.04 0.03 0.10 -0.75 4.39 3.73 1s1iL1 THR 100 HB 0.03 -0.11 -0.02 -0.04 4.32 4.18 1s1iL1 THR 100 HG23 -0.04 0.03 -0.13 -0.04 1.22 1.04 1s1iL1 ALA 101 H -0.15 -0.20 -0.65 -0.55 8.40 6.87 1s1iL1 ALA 101 HA -0.10 0.10 0.39 -0.75 4.34 3.98 1s1iL1 ALA 101 HB3 -0.43 -0.01 -0.16 -0.04 1.41 0.77 1s1iL1 GLU 102 H -0.33 0.23 -0.18 -0.55 8.60 7.77 1s1iL1 GLU 102 HA -0.23 0.01 0.22 -0.75 4.29 3.53 1s1iL1 GLU 102 HB2 -0.12 -0.02 -0.02 -0.04 2.09 1.88 1s1iL1 GLU 102 HB3 -0.27 -0.12 0.05 -0.04 1.99 1.62 1s1iL1 GLU 102 HG2 -0.11 -0.26 0.07 -0.04 2.34 2.00 1s1iL1 GLU 102 HG3 -0.18 0.20 0.36 -0.04 2.34 2.68 1s1iL1 GLU 103 H -0.10 0.15 -0.10 -0.55 8.60 8.01 1s1iL1 GLU 103 HA -0.07 0.32 0.62 -0.75 4.29 4.41 1s1iL1 GLU 103 HB2 -0.05 -0.04 0.10 -0.04 2.09 2.06 1s1iL1 GLU 103 HB3 -0.05 -0.08 -0.01 -0.04 1.99 1.80 1s1iL1 GLU 103 HG2 -0.05 0.07 -0.40 -0.04 2.34 1.92 1s1iL1 GLU 103 HG3 -0.05 -0.09 -0.08 -0.04 2.34 2.08 1s1iL1 ARG 104 H -0.06 0.03 0.10 -0.55 8.46 7.98 1s1iL1 ARG 104 HA -0.04 -0.04 0.35 -0.75 4.34 3.85 1s1iL1 ARG 104 HB2 -0.05 0.53 0.39 -0.04 1.90 2.73 1s1iL1 ARG 104 HB3 -0.03 -0.15 0.24 -0.04 1.80 1.83 1s1iL1 ARG 104 HG2 -0.05 -0.10 -0.42 -0.04 1.67 1.06 1s1iL1 ARG 104 HG3 -0.05 -0.05 -0.04 -0.04 1.67 1.49 1s1iL1 ARG 104 HD2 -0.04 -0.06 -0.02 -0.04 3.22 3.05 1s1iL1 ARG 104 HD3 -0.03 -0.01 0.04 -0.04 3.22 3.17 1s1iL1 VAL 105 H -0.07 0.09 -0.25 -0.55 8.24 7.45 1s1iL1 VAL 105 HA -0.14 -0.10 0.16 -0.75 4.13 3.30 1s1iL1 VAL 105 HB -0.10 0.70 -0.00 -0.04 2.12 2.68 1s1iL1 VAL 105 HG13 -0.16 -0.06 -0.12 -0.04 0.97 0.59 1s1iL1 VAL 105 HG23 -0.05 0.07 -0.03 -0.04 0.95 0.90 1s1iL1 GLY 106 H -0.15 -0.05 -0.02 -0.55 8.43 7.65 1s1iL1 GLY 106 HA2 -0.08 0.29 0.47 -0.51 4.01 4.18 1s1iL1 GLY 106 HA3 -0.07 0.31 0.99 -0.51 4.01 4.73 1s1iL1 ARG 107 H -0.07 0.07 -1.03 -0.55 8.46 6.88 1s1iL1 ARG 107 HA -0.05 0.18 0.58 -0.75 4.34 4.31 1s1iL1 ARG 107 HB2 -0.05 -0.15 0.12 -0.04 1.90 1.79 1s1iL1 ARG 107 HB3 -0.04 0.03 0.09 -0.04 1.80 1.84 1s1iL1 ARG 107 HG2 -0.04 0.04 -0.09 -0.04 1.67 1.54 1s1iL1 ARG 107 HG3 -0.03 -0.02 0.00 -0.04 1.67 1.58 1s1iL1 ARG 107 HD2 -0.04 0.34 0.05 -0.04 3.22 3.53 1s1iL1 ARG 107 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.13 1s1iL1 ARG 108 H -0.07 0.24 -0.86 -0.55 8.46 7.22 1s1iL1 ARG 108 HA -0.05 0.13 0.30 -0.75 4.34 3.96 1s1iL1 ARG 108 HB2 -0.12 0.15 -0.15 -0.04 1.90 1.74 1s1iL1 ARG 108 HB3 -0.23 -0.23 0.04 -0.04 1.80 1.33 1s1iL1 ARG 108 HG2 -0.03 0.07 0.01 -0.04 1.67 1.67 1s1iL1 ARG 108 HG3 -0.18 0.01 -0.05 -0.04 1.67 1.42 1s1iL1 ARG 108 HD2 -0.07 -0.04 -0.35 -0.04 3.22 2.73 1s1iL1 ARG 108 HD3 -0.02 -0.03 -0.06 -0.04 3.22 3.07 1s1iL1 ALA 109 H -0.16 0.09 -0.04 -0.55 8.40 7.74 1s1iL1 ALA 109 HA -0.05 0.18 0.95 -0.75 4.34 4.67 1s1iL1 ALA 109 HB3 -0.10 0.02 0.10 -0.04 1.41 1.40 1s1iL1 ALA 110 H -0.03 0.19 0.07 -0.55 8.40 8.08 1s1iL1 ALA 110 HA -0.04 0.34 0.48 -0.75 4.34 4.37 1s1iL1 ALA 110 HB3 -0.02 -0.02 0.07 -0.04 1.41 1.40 1s1iL1 ASN 111 H -0.02 -0.05 -0.07 -0.55 8.53 7.84 1s1iL1 ASN 111 HA -0.02 0.05 0.21 -0.75 4.76 4.24 1s1iL1 ASN 111 HB2 -0.01 -0.02 0.09 -0.04 2.88 2.90 1s1iL1 ASN 111 HB3 -0.01 -0.02 0.05 -0.04 2.79 2.77 1s1iL1 ASN 111 HD21 0.00 0.01 0.05 -0.04 7.03 7.06 1s1iL1 ASN 111 HD22 0.00 0.02 0.06 -0.04 7.74 7.78 1s1iL1 LEU 112 H -0.04 0.01 -0.29 -0.55 8.37 7.50 1s1iL1 LEU 112 HA -0.03 0.20 0.65 -0.75 4.35 4.41 1s1iL1 LEU 112 HB2 -0.06 0.01 -0.04 -0.04 1.64 1.50 1s1iL1 LEU 112 HB3 -0.06 -0.13 -0.05 -0.04 1.64 1.36 1s1iL1 LEU 112 HG -0.04 0.15 0.07 -0.04 1.64 1.78 1s1iL1 LEU 112 HD13 -0.03 -0.09 0.04 -0.04 0.93 0.81 1s1iL1 LEU 112 HD23 -0.08 0.04 0.01 -0.04 0.89 0.82 1s1iL1 ARG 113 H -0.04 -0.03 0.08 -0.55 8.46 7.91 1s1iL1 ARG 113 HA -0.02 0.29 0.77 -0.75 4.34 4.62 1s1iL1 ARG 113 HB2 -0.02 -0.03 0.05 -0.04 1.90 1.85 1s1iL1 ARG 113 HB3 0.00 -0.13 0.18 -0.04 1.80 1.80 1s1iL1 ARG 113 HG2 0.08 -0.07 0.03 -0.04 1.67 1.66 1s1iL1 ARG 113 HG3 0.02 0.16 0.12 -0.04 1.67 1.93 1s1iL1 ARG 113 HD2 -0.01 -0.14 -0.06 -0.04 3.22 2.97 1s1iL1 ARG 113 HD3 0.02 -0.01 0.07 -0.04 3.22 3.25 1s1iL1 VAL 114 H -0.00 0.25 0.12 -0.55 8.24 8.05 1s1iL1 VAL 114 HA 0.01 0.10 1.07 -0.75 4.13 4.56 1s1iL1 VAL 114 HB -0.03 0.08 -0.21 -0.04 2.12 1.93 1s1iL1 VAL 114 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.83 1s1iL1 VAL 114 HG23 -0.00 0.14 -0.32 -0.04 0.95 0.73 1s1iL1 LEU 115 H 0.08 0.20 0.01 -0.55 8.37 8.10 1s1iL1 LEU 115 HA 0.06 0.15 0.80 -0.75 4.35 4.60 1s1iL1 LEU 115 HB2 0.11 0.03 0.01 -0.04 1.64 1.74 1s1iL1 LEU 115 HB3 0.07 0.03 -0.08 -0.04 1.64 1.62 1s1iL1 LEU 115 HG 0.08 -0.04 -0.05 -0.04 1.64 1.59 1s1iL1 LEU 115 HD13 0.12 0.02 0.01 -0.04 0.93 1.04 1s1iL1 LEU 115 HD23 0.12 0.04 0.11 -0.04 0.89 1.11 1s1iL1 ASN 116 H 0.04 0.13 0.12 -0.55 8.53 8.27 1s1iL1 ASN 116 HA -0.00 0.26 0.77 -0.75 4.76 5.03 1s1iL1 ASN 116 HB2 0.03 -0.20 0.16 -0.04 2.88 2.82 1s1iL1 ASN 116 HB3 -0.00 0.19 0.04 -0.04 2.79 2.98 1s1iL1 ASN 116 HD21 -0.06 0.10 -0.11 -0.04 7.03 6.92 1s1iL1 ASN 116 HD22 -0.10 0.07 -0.02 -0.04 7.74 7.65 1s1iL1 SER 117 H -0.06 0.00 0.22 -0.55 8.46 8.08 1s1iL1 SER 117 HA -0.51 0.16 0.63 -0.75 4.49 4.01 1s1iL1 SER 117 HB2 -0.71 -0.01 0.16 -0.04 3.95 3.36 1s1iL1 SER 117 HB3 -0.29 0.03 0.06 -0.04 3.93 3.69 1s1iL1 TYR 118 H -1.75 0.31 0.19 -0.55 8.29 6.48 1s1iL1 TYR 118 HA -1.40 0.18 0.70 -0.75 4.56 3.28 1s1iL1 TYR 118 HB2 -2.70 0.04 0.03 -0.04 3.06 0.39 1s1iL1 TYR 118 HB3 -0.92 0.04 0.01 -0.04 2.98 2.07 1s1iL1 TYR 118 HD2 -0.35 0.18 -0.30 -0.04 7.15 6.64 1s1iL1 TYR 118 HE2 -0.11 0.03 -0.02 -0.04 6.85 6.71 1s1iL1 TRP 119 H -3.79 0.17 0.15 -0.55 7.97 3.95 1s1iL1 TRP 119 HA -0.31 -0.18 0.07 -0.75 4.62 3.44 1s1iL1 TRP 119 HB2 -0.10 0.67 0.05 -0.04 3.23 3.81 1s1iL1 TRP 119 HB3 -0.17 0.42 -0.45 -0.04 3.23 2.99 1s1iL1 TRP 119 HD1 0.18 0.23 0.17 -0.04 7.22 7.75 1s1iL1 TRP 119 HE1 0.20 -0.03 0.11 -0.04 10.20 10.44 1s1iL1 TRP 119 HE3 -0.11 0.06 -0.38 -0.04 7.59 7.12 1s1iL1 TRP 119 HZ2 -0.01 -0.01 0.01 -0.04 7.44 7.39 1s1iL1 TRP 119 HZ3 -0.14 0.02 -0.09 -0.04 7.13 6.87 1s1iL1 TRP 119 HH2 -0.15 0.02 -0.03 -0.04 7.19 6.99 1s1iL1 VAL 120 H 0.20 0.07 0.02 -0.55 8.24 7.99 1s1iL1 VAL 120 HA 0.15 0.13 0.58 -0.75 4.13 4.24 1s1iL1 VAL 120 HB -0.01 0.03 0.09 -0.04 2.12 2.20 1s1iL1 VAL 120 HG13 -0.03 -0.00 -0.04 -0.04 0.97 0.86 1s1iL1 VAL 120 HG23 0.00 0.02 -0.13 -0.04 0.95 0.80 1s1iL1 ASN 121 H 0.03 0.09 0.06 -0.55 8.53 8.17 1s1iL1 ASN 121 HA -0.04 0.16 0.65 -0.75 4.76 4.78 1s1iL1 ASN 121 HB2 -0.02 -0.04 0.06 -0.04 2.88 2.83 1s1iL1 ASN 121 HB3 -0.04 0.08 0.00 -0.04 2.79 2.79 1s1iL1 ASN 121 HD21 -0.11 0.06 -0.09 -0.04 7.03 6.85 1s1iL1 ASN 121 HD22 -0.04 -0.07 -0.07 -0.04 7.74 7.52 1s1iL1 GLN 122 H 0.01 0.26 0.27 -0.55 8.47 8.46 1s1iL1 GLN 122 HA 0.08 0.12 0.57 -0.75 4.36 4.37 1s1iL1 GLN 122 HB2 0.36 -0.23 0.06 -0.04 2.15 2.29 1s1iL1 GLN 122 HB3 0.28 0.29 0.10 -0.04 2.02 2.65 1s1iL1 GLN 122 HG2 0.04 0.24 0.10 -0.04 2.40 2.74 1s1iL1 GLN 122 HG3 0.21 -0.02 -0.07 -0.04 2.39 2.47 1s1iL1 GLN 122 HE21 0.05 0.01 0.08 -0.04 6.97 7.07 1s1iL1 GLN 122 HE22 -0.00 0.14 0.14 -0.04 7.69 7.93 1s1iL1 ASP 123 H 0.11 0.19 0.17 -0.55 8.40 8.32 1s1iL1 ASP 123 HA 0.05 0.35 1.36 -0.75 4.63 5.63 1s1iL1 ASP 123 HB2 0.04 -0.01 0.04 -0.04 2.71 2.73 1s1iL1 ASP 123 HB3 0.04 0.03 -0.15 -0.04 2.70 2.58 1s1iL1 SER 124 H 0.04 0.21 0.14 -0.55 8.46 8.31 1s1iL1 SER 124 HA 0.04 0.02 0.34 -0.75 4.49 4.14 1s1iL1 SER 124 HB2 0.06 0.17 -0.04 -0.04 3.95 4.10 1s1iL1 SER 124 HB3 0.05 -0.01 0.14 -0.04 3.93 4.07 1s1iL1 THR 125 H 0.11 0.11 -1.31 -0.55 8.28 6.65 1s1iL1 THR 125 HA 0.14 0.06 0.71 -0.75 4.39 4.55 1s1iL1 THR 125 HB 0.44 -0.04 0.06 -0.04 4.32 4.74 1s1iL1 THR 125 HG23 0.09 0.00 -0.16 -0.04 1.22 1.10 1s1iL1 TYR 126 H 0.45 0.09 0.02 -0.55 8.29 8.30 1s1iL1 TYR 126 HA 0.02 0.70 0.29 -0.75 4.56 4.81 1s1iL1 TYR 126 HB2 0.05 -0.03 0.06 -0.04 3.06 3.09 1s1iL1 TYR 126 HB3 -0.14 0.13 0.14 -0.04 2.98 3.08 1s1iL1 TYR 126 HD2 -0.04 -0.17 -0.10 -0.04 7.15 6.80 1s1iL1 TYR 126 HE2 -0.00 0.08 -0.12 -0.04 6.85 6.76 1s1iL1 LYS 127 H 0.02 0.18 0.35 -0.55 8.42 8.41 1s1iL1 LYS 127 HA 0.17 0.16 1.15 -0.75 4.32 5.04 1s1iL1 LYS 127 HB2 0.21 0.22 -0.02 -0.04 1.87 2.24 1s1iL1 LYS 127 HB3 -0.00 -0.09 0.25 -0.04 1.79 1.91 1s1iL1 LYS 127 HG2 0.03 -0.01 0.14 -0.04 1.46 1.58 1s1iL1 LYS 127 HG3 -0.08 0.00 0.11 -0.04 1.46 1.44 1s1iL1 LYS 127 HD2 -0.09 -0.05 0.03 -0.04 1.69 1.55 1s1iL1 LYS 127 HD3 0.02 0.03 -0.25 -0.04 1.68 1.43 1s1iL1 LYS 127 HE2 -0.06 -0.09 0.04 -0.04 2.99 2.84 1s1iL1 LYS 127 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 1s1iL1 TYR 128 H 0.36 0.14 0.10 -0.55 8.29 8.34 1s1iL1 TYR 128 HA 0.22 0.35 0.84 -0.75 4.56 5.21 1s1iL1 TYR 128 HB2 0.08 -0.04 -0.01 -0.04 3.06 3.05 1s1iL1 TYR 128 HB3 0.07 -0.11 0.27 -0.04 2.98 3.16 1s1iL1 TYR 128 HD2 0.08 -0.08 -0.16 -0.04 7.15 6.96 1s1iL1 TYR 128 HE2 0.15 0.02 -0.16 -0.04 6.85 6.81 1s1iL1 PHE 129 H 0.36 0.60 0.35 -0.55 8.34 9.09 1s1iL1 PHE 129 HA 0.09 -0.16 0.36 -0.75 4.62 4.15 1s1iL1 PHE 129 HB2 0.12 0.04 -0.74 -0.04 3.15 2.53 1s1iL1 PHE 129 HB3 0.02 0.37 -0.34 -0.04 3.06 3.08 1s1iL1 PHE 129 HD2 0.07 0.08 -0.24 -0.04 7.28 7.14 1s1iL1 PHE 129 HE2 -0.06 0.30 0.16 -0.04 7.38 7.74 1s1iL1 PHE 129 HZ -0.27 -0.06 0.05 -0.04 7.32 7.00 1s1iL1 GLU 130 H 0.04 0.02 -0.38 -0.55 8.60 7.74 1s1iL1 GLU 130 HA 0.08 0.17 0.85 -0.75 4.29 4.64 1s1iL1 GLU 130 HB2 -0.11 -0.06 0.01 -0.04 2.09 1.89 1s1iL1 GLU 130 HB3 -0.09 -0.21 0.14 -0.04 1.99 1.79 1s1iL1 GLU 130 HG2 -0.12 -0.15 -0.04 -0.04 2.34 1.99 1s1iL1 GLU 130 HG3 -0.01 0.20 -0.15 -0.04 2.34 2.35 1s1iL1 VAL 131 H 0.00 -0.05 -0.08 -0.55 8.24 7.56 1s1iL1 VAL 131 HA 0.02 -0.23 0.38 -0.75 4.13 3.55 1s1iL1 VAL 131 HB 0.05 0.16 0.06 -0.04 2.12 2.36 1s1iL1 VAL 131 HG13 -0.01 -0.00 -0.22 -0.04 0.97 0.69 1s1iL1 VAL 131 HG23 -0.11 0.03 -0.11 -0.04 0.95 0.72 1s1iL1 ILE 132 H 0.04 0.09 0.39 -0.55 8.25 8.22 1s1iL1 ILE 132 HA 0.19 0.09 0.93 -0.75 4.18 4.65 1s1iL1 ILE 132 HB 0.17 0.10 0.16 -0.04 1.89 2.28 1s1iL1 ILE 132 HG12 0.22 -0.02 0.02 -0.04 1.49 1.67 1s1iL1 ILE 132 HG13 0.02 -0.27 0.04 -0.04 1.21 0.97 1s1iL1 ILE 132 HG23 0.44 0.16 0.21 -0.04 0.93 1.69 1s1iL1 ILE 132 HD13 0.09 0.01 -0.00 -0.04 0.88 0.94 1s1iL1 LEU 133 H 0.17 0.52 0.54 -0.55 8.37 9.05 1s1iL1 LEU 133 HA 0.01 0.14 0.90 -0.75 4.35 4.65 1s1iL1 LEU 133 HB2 0.02 -0.07 0.12 -0.04 1.64 1.67 1s1iL1 LEU 133 HB3 -0.04 0.05 0.19 -0.04 1.64 1.80 1s1iL1 LEU 133 HG 0.03 -0.05 -0.40 -0.04 1.64 1.17 1s1iL1 LEU 133 HD13 -0.15 -0.03 -0.08 -0.04 0.93 0.62 1s1iL1 LEU 133 HD23 -0.03 0.07 -0.02 -0.04 0.89 0.87 1s1iL1 VAL 134 H -0.09 0.33 0.14 -0.55 8.24 8.07 1s1iL1 VAL 134 HA -0.79 0.18 0.82 -0.75 4.13 3.59 1s1iL1 VAL 134 HB -0.08 0.01 0.12 -0.04 2.12 2.13 1s1iL1 VAL 134 HG13 -0.09 -0.02 -0.17 -0.04 0.97 0.65 1s1iL1 VAL 134 HG23 -0.09 0.02 -0.17 -0.04 0.95 0.67 1s1iL1 ASP 135 H -0.16 0.43 0.11 -0.55 8.40 8.23 1s1iL1 ASP 135 HA -0.07 0.04 0.23 -0.75 4.63 4.07 1s1iL1 ASP 135 HB2 -0.02 -0.05 0.02 -0.04 2.71 2.62 1s1iL1 ASP 135 HB3 -0.09 0.11 0.16 -0.04 2.70 2.83 1s1iL1 PRO 136 HA -0.10 0.20 1.01 -0.51 4.44 5.04 1s1iL1 PRO 136 HB2 -0.01 -0.03 -0.02 -0.04 2.28 2.18 1s1iL1 PRO 136 HB3 -0.00 0.17 0.21 -0.04 2.02 2.35 1s1iL1 PRO 136 HG2 -0.01 -0.02 0.13 -0.04 2.03 2.08 1s1iL1 PRO 136 HG3 -0.01 0.15 0.13 -0.04 2.03 2.27 1s1iL1 PRO 136 HD2 -0.03 0.11 0.02 -0.04 3.68 3.73 1s1iL1 PRO 136 HD3 -0.05 0.03 -0.04 -0.04 3.65 3.56 1s1iL1 GLN 137 H 0.00 0.16 -0.06 -0.55 8.47 8.02 1s1iL1 GLN 137 HA -0.02 0.22 0.85 -0.75 4.36 4.65 1s1iL1 GLN 137 HB2 -0.03 0.00 0.07 -0.04 2.15 2.16 1s1iL1 GLN 137 HB3 -0.02 0.01 0.03 -0.04 2.02 2.00 1s1iL1 GLN 137 HG2 0.00 -0.01 0.12 -0.04 2.40 2.47 1s1iL1 GLN 137 HG3 -0.00 -0.01 0.21 -0.04 2.39 2.55 1s1iL1 GLN 137 HE21 0.00 -0.01 0.05 -0.04 6.97 6.97 1s1iL1 GLN 137 HE22 -0.01 -0.00 0.03 -0.04 7.69 7.67 1s1iL1 HIS 138 H 0.01 0.58 0.07 -0.55 8.41 8.53 1s1iL1 HIS 138 HA -0.03 0.15 0.74 -0.75 4.63 4.74 1s1iL1 HIS 138 HB2 -0.05 -0.03 -0.42 -0.04 3.26 2.73 1s1iL1 HIS 138 HB3 -0.05 0.03 -0.16 -0.04 3.20 2.98 1s1iL1 HIS 138 HD2 -0.02 0.04 0.02 -0.04 6.97 6.97 1s1iL1 HIS 138 HE1 0.01 -0.03 0.02 -0.04 7.75 7.70 1s1iL1 LYS 139 H -0.20 0.17 0.16 -0.55 8.42 8.01 1s1iL1 LYS 139 HA -0.01 0.26 0.95 -0.75 4.32 4.76 1s1iL1 LYS 139 HB2 -0.00 0.00 0.09 -0.04 1.87 1.92 1s1iL1 LYS 139 HB3 -0.06 0.06 0.05 -0.04 1.79 1.80 1s1iL1 LYS 139 HG2 -0.04 0.04 -0.00 -0.04 1.46 1.42 1s1iL1 LYS 139 HG3 -0.14 -0.04 0.09 -0.04 1.46 1.33 1s1iL1 LYS 139 HD2 0.15 -0.02 -0.51 -0.04 1.69 1.28 1s1iL1 LYS 139 HD3 0.05 0.02 -0.19 -0.04 1.68 1.52 1s1iL1 LYS 139 HE2 0.04 0.03 -0.02 -0.04 2.99 2.99 1s1iL1 LYS 139 HE3 0.14 -0.01 -0.01 -0.04 2.99 3.07 1s1iL1 ALA 140 H 0.02 0.27 -0.06 -0.55 8.40 8.08 1s1iL1 ALA 140 HA 0.05 -0.00 0.27 -0.75 4.34 3.91 1s1iL1 ALA 140 HB3 0.10 0.08 0.13 -0.04 1.41 1.68 1s1iL1 ILE 141 H 0.07 0.24 -1.32 -0.55 8.25 6.69 1s1iL1 ILE 141 HA -0.19 0.15 0.63 -0.75 4.18 4.01 1s1iL1 ILE 141 HB -0.04 0.02 0.02 -0.04 1.89 1.85 1s1iL1 ILE 141 HG12 -1.94 0.03 0.06 -0.04 1.49 -0.40 1s1iL1 ILE 141 HG13 -0.39 0.31 0.13 -0.04 1.21 1.22 1s1iL1 ILE 141 HG23 -0.01 -0.03 -0.33 -0.04 0.93 0.53 1s1iL1 ILE 141 HD13 -0.41 -0.02 -0.32 -0.04 0.88 0.09 1s1iL1 ARG 142 H -0.09 0.09 -0.22 -0.55 8.46 7.69 1s1iL1 ARG 142 HA -0.18 0.19 0.63 -0.75 4.34 4.22 1s1iL1 ARG 142 HB2 -0.06 -0.04 0.32 -0.04 1.90 2.08 1s1iL1 ARG 142 HB3 -0.06 -0.03 0.19 -0.04 1.80 1.85 1s1iL1 ARG 142 HG2 -0.14 0.02 0.07 -0.04 1.67 1.58 1s1iL1 ARG 142 HG3 -0.06 -0.01 0.22 -0.04 1.67 1.78 1s1iL1 ARG 142 HD2 -0.09 -0.04 0.13 -0.04 3.22 3.18 1s1iL1 ARG 142 HD3 -0.06 0.07 0.15 -0.04 3.22 3.33 1s1iL1 ARG 143 H -0.11 0.62 -0.58 -0.55 8.46 7.84 1s1iL1 ARG 143 HA -0.02 0.09 0.58 -0.75 4.34 4.23 1s1iL1 ARG 143 HB2 0.01 0.10 -0.02 -0.04 1.90 1.95 1s1iL1 ARG 143 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.75 1s1iL1 ARG 143 HG2 -0.01 0.15 -0.47 -0.04 1.67 1.30 1s1iL1 ARG 143 HG3 0.02 -0.13 -0.00 -0.04 1.67 1.52 1s1iL1 ARG 143 HD2 -0.00 0.06 0.11 -0.04 3.22 3.35 1s1iL1 ARG 143 HD3 -0.00 -0.02 0.06 -0.04 3.22 3.22 1s1iL1 ASP 144 H 0.02 0.31 0.02 -0.55 8.40 8.20 1s1iL1 ASP 144 HA 0.03 -0.10 0.38 -0.75 4.63 4.18 1s1iL1 ASP 144 HB2 0.11 0.20 0.14 -0.04 2.71 3.12 1s1iL1 ASP 144 HB3 0.06 -0.07 0.02 -0.04 2.70 2.67 1s1iL1 ALA 145 H 0.04 0.03 0.22 -0.55 8.40 8.14 1s1iL1 ALA 145 HA 0.06 0.07 0.28 -0.75 4.34 4.00 1s1iL1 ALA 145 HB3 0.11 -0.02 0.10 -0.04 1.41 1.56 1s1iL1 ARG 146 H 0.08 -0.01 -0.09 -0.55 8.46 7.89 1s1iL1 ARG 146 HA 0.21 0.08 0.58 -0.75 4.34 4.46 1s1iL1 ARG 146 HB2 0.11 0.04 0.01 -0.04 1.90 2.01 1s1iL1 ARG 146 HB3 0.14 -0.01 0.06 -0.04 1.80 1.95 1s1iL1 ARG 146 HG2 0.06 0.07 -0.16 -0.04 1.67 1.60 1s1iL1 ARG 146 HG3 0.04 0.03 -0.07 -0.04 1.67 1.63 1s1iL1 ARG 146 HD2 0.06 -0.18 0.08 -0.04 3.22 3.14 1s1iL1 ARG 146 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 1s1iL1 TYR 147 H -0.50 0.13 0.16 -0.55 8.29 7.52 1s1iL1 TYR 147 HA -0.50 -0.04 0.31 -0.75 4.56 3.57 1s1iL1 TYR 147 HB2 -0.04 -0.14 -0.15 -0.04 3.06 2.70 1s1iL1 TYR 147 HB3 -0.08 0.32 0.09 -0.04 2.98 3.27 1s1iL1 TYR 147 HD2 -0.03 0.01 0.05 -0.04 7.15 7.14 1s1iL1 TYR 147 HE2 -0.35 -0.04 -0.03 -0.04 6.85 6.39 1s1iL1 ASN 148 H -0.79 0.23 -0.29 -0.55 8.53 7.13 1s1iL1 ASN 148 HA -0.43 0.24 0.77 -0.75 4.76 4.58 1s1iL1 ASN 148 HB2 -0.13 0.23 0.14 -0.04 2.88 3.09 1s1iL1 ASN 148 HB3 -0.06 -0.23 0.17 -0.04 2.79 2.63 1s1iL1 ASN 148 HD21 -0.02 0.25 -0.38 -0.04 7.03 6.84 1s1iL1 ASN 148 HD22 0.03 -0.15 -0.10 -0.04 7.74 7.47 1s1iL1 TRP 149 H -0.05 0.26 0.06 -0.55 7.97 7.70 1s1iL1 TRP 149 HA 0.02 0.01 0.22 -0.75 4.62 4.11 1s1iL1 TRP 149 HB2 -0.02 -0.03 0.12 -0.04 3.23 3.27 1s1iL1 TRP 149 HB3 0.01 -0.01 -0.02 -0.04 3.23 3.17 1s1iL1 TRP 149 HD1 0.00 -0.03 -0.12 -0.04 7.22 7.03 1s1iL1 TRP 149 HE1 0.02 -0.05 -0.04 -0.04 10.20 10.09 1s1iL1 TRP 149 HE3 -0.12 -0.08 -0.28 -0.04 7.59 7.07 1s1iL1 TRP 149 HZ2 0.03 -0.05 0.04 -0.04 7.44 7.42 1s1iL1 TRP 149 HZ3 -0.04 -0.02 -0.05 -0.04 7.13 6.98 1s1iL1 TRP 149 HH2 0.02 0.02 0.01 -0.04 7.19 7.20 1s1iL1 ILE 150 H -0.50 0.22 -1.19 -0.55 8.25 6.23 1s1iL1 ILE 150 HA -0.46 0.18 0.89 -0.75 4.18 4.04 1s1iL1 ILE 150 HB -0.20 -0.05 0.06 -0.04 1.89 1.65 1s1iL1 ILE 150 HG12 -0.26 -0.02 -0.39 -0.04 1.49 0.79 1s1iL1 ILE 150 HG13 -0.14 -0.04 -0.13 -0.04 1.21 0.85 1s1iL1 ILE 150 HG23 -0.52 0.05 -0.09 -0.04 0.93 0.34 1s1iL1 ILE 150 HD13 -0.66 -0.05 -0.46 -0.04 0.88 -0.33 1s1iL1 CYS 151 H -0.06 -0.10 -0.58 -0.55 8.50 7.21 1s1iL1 CYS 151 HA 0.38 0.39 0.60 -0.75 4.58 5.18 1s1iL1 CYS 151 HB2 -0.11 -0.09 0.16 -0.04 2.97 2.89 1s1iL1 CYS 151 HB3 -0.02 0.07 0.21 -0.04 2.97 3.19 1s1iL1 ASP 152 H 0.09 0.17 -0.48 -0.55 8.40 7.64 1s1iL1 ASP 152 HA 0.11 0.45 1.34 -0.75 4.63 5.77 1s1iL1 ASP 152 HB2 0.21 0.07 0.19 -0.04 2.71 3.13 1s1iL1 ASP 152 HB3 0.25 0.00 -0.04 -0.04 2.70 2.87 1s1iL1 PRO 153 HA 0.04 0.26 -0.37 -0.51 4.44 3.85 1s1iL1 PRO 153 HB2 -0.00 0.07 -0.14 -0.04 2.28 2.16 1s1iL1 PRO 153 HB3 0.00 0.08 -0.01 -0.04 2.02 2.05 1s1iL1 PRO 153 HG2 -0.00 0.04 0.03 -0.04 2.03 2.05 1s1iL1 PRO 153 HG3 0.00 0.06 0.02 -0.04 2.03 2.07 1s1iL1 PRO 153 HD2 0.04 0.15 0.50 -0.04 3.68 4.33 1s1iL1 PRO 153 HD3 0.03 0.12 -0.24 -0.04 3.65 3.52 1s1iL1 VAL 154 H -0.06 0.24 -0.21 -0.55 8.24 7.65 1s1iL1 VAL 154 HA -0.34 0.16 0.29 -0.75 4.13 3.48 1s1iL1 VAL 154 HB -0.05 -0.05 0.01 -0.04 2.12 1.98 1s1iL1 VAL 154 HG13 -0.05 0.02 0.16 -0.04 0.97 1.07 1s1iL1 VAL 154 HG23 -0.00 -0.01 -0.22 -0.04 0.95 0.67 1s1iL1 HIS 155 H -0.22 0.09 -0.42 -0.55 8.41 7.32 1s1iL1 HIS 155 HA -0.10 0.09 0.19 -0.75 4.63 4.06 1s1iL1 HIS 155 HB2 -0.06 -0.02 0.10 -0.04 3.26 3.24 1s1iL1 HIS 155 HB3 -0.07 0.21 0.26 -0.04 3.20 3.56 1s1iL1 HIS 155 HD2 -0.01 0.19 0.17 -0.04 6.97 7.27 1s1iL1 HIS 155 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 1s1iL1 LYS 156 H -1.08 -0.05 -0.08 -0.55 8.42 6.66 1s1iL1 LYS 156 HA -0.08 0.24 0.85 -0.75 4.32 4.58 1s1iL1 LYS 156 HB2 -0.07 0.01 0.00 -0.04 1.87 1.77 1s1iL1 LYS 156 HB3 -0.22 -0.00 0.00 -0.04 1.79 1.53 1s1iL1 LYS 156 HG2 -0.07 0.02 -0.01 -0.04 1.46 1.36 1s1iL1 LYS 156 HG3 -0.07 0.04 0.01 -0.04 1.46 1.40 1s1iL1 LYS 156 HD2 -1.06 0.04 0.06 -0.04 1.69 0.70 1s1iL1 LYS 156 HD3 -0.69 -0.12 0.12 -0.04 1.68 0.95 1s1iL1 LYS 156 HE2 0.30 0.02 0.02 -0.04 2.99 3.29 1s1iL1 LYS 156 HE3 0.35 0.04 0.04 -0.04 2.99 3.38 1s1iL1 HIS 157 H -0.37 0.01 0.00 -0.55 8.41 7.51 1s1iL1 HIS 157 HA -0.04 -0.00 0.42 -0.75 4.63 4.25 1s1iL1 HIS 157 HB2 -0.01 0.05 -0.04 -0.04 3.26 3.23 1s1iL1 HIS 157 HB3 -0.00 0.02 0.06 -0.04 3.20 3.24 1s1iL1 HIS 157 HD2 -0.03 0.20 -0.29 -0.04 6.97 6.80 1s1iL1 HIS 157 HE1 0.02 0.00 -0.26 -0.04 7.75 7.47 1s1iL1 ARG 158 H 0.03 -0.03 -0.07 -0.55 8.46 7.84 1s1iL1 ARG 158 HA -0.04 0.22 0.78 -0.75 4.34 4.55 1s1iL1 ARG 158 HB2 -0.06 0.24 -0.19 -0.04 1.90 1.86 1s1iL1 ARG 158 HB3 -0.03 -0.20 0.13 -0.04 1.80 1.66 1s1iL1 ARG 158 HG2 -0.02 0.08 -0.21 -0.04 1.67 1.47 1s1iL1 ARG 158 HG3 -0.03 0.06 -0.02 -0.04 1.67 1.63 1s1iL1 ARG 158 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 1s1iL1 ARG 158 HD3 -0.03 0.04 0.00 -0.04 3.22 3.19 1s1iL1 GLU 159 H -0.01 0.16 0.02 -0.55 8.60 8.22 1s1iL1 GLU 159 HA -0.01 0.34 0.84 -0.75 4.29 4.71 1s1iL1 GLU 159 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.11 1s1iL1 GLU 159 HB3 -0.02 -0.19 0.18 -0.04 1.99 1.93 1s1iL1 GLU 159 HG2 -0.02 0.14 0.06 -0.04 2.34 2.48 1s1iL1 GLU 159 HG3 -0.02 -0.08 0.04 -0.04 2.34 2.23 1s1iL1 ALA 160 H 0.03 0.34 -0.39 -0.55 8.40 7.83 1s1iL1 ALA 160 HA 0.02 -0.16 0.40 -0.75 4.34 3.86 1s1iL1 ALA 160 HB3 0.04 0.10 0.09 -0.04 1.41 1.60 1s1iL1 ARG 161 H 0.01 0.06 -0.18 -0.55 8.46 7.79 1s1iL1 ARG 161 HA -0.01 -0.14 0.17 -0.75 4.34 3.61 1s1iL1 ARG 161 HB2 -0.02 0.07 -0.10 -0.04 1.90 1.82 1s1iL1 ARG 161 HB3 -0.04 0.07 0.03 -0.04 1.80 1.82 1s1iL1 ARG 161 HG2 -0.00 0.06 -0.15 -0.04 1.67 1.54 1s1iL1 ARG 161 HG3 -0.03 -0.06 -0.02 -0.04 1.67 1.52 1s1iL1 ARG 161 HD2 -0.00 -0.34 -0.03 -0.04 3.22 2.80 1s1iL1 ARG 161 HD3 0.00 -0.03 0.03 -0.04 3.22 3.18 1s1iL1 GLY 162 H -0.01 -0.12 -0.45 -0.55 8.43 7.30 1s1iL1 GLY 162 HA2 -0.02 0.03 0.24 -0.51 4.01 3.75 1s1iL1 GLY 162 HA3 -0.02 0.15 0.34 -0.51 4.01 3.97 1s1iL1 LEU 163 H -0.01 0.53 0.10 -0.55 8.37 8.44 1s1iL1 LEU 163 HA -0.02 0.14 0.57 -0.75 4.35 4.28 1s1iL1 LEU 163 HB2 -0.02 0.09 0.12 -0.04 1.64 1.79 1s1iL1 LEU 163 HB3 -0.00 -0.16 0.21 -0.04 1.64 1.65 1s1iL1 LEU 163 HG -0.02 0.06 0.01 -0.04 1.64 1.65 1s1iL1 LEU 163 HD13 0.01 0.04 -0.20 -0.04 0.93 0.74 1s1iL1 LEU 163 HD23 -0.03 0.03 0.03 -0.04 0.89 0.88 1s1iL1 THR 164 H 0.00 0.01 0.03 -0.55 8.28 7.77 1s1iL1 THR 164 HA 0.01 0.05 0.19 -0.75 4.39 3.88 1s1iL1 THR 164 HB 0.01 0.51 0.54 -0.04 4.32 5.34 1s1iL1 THR 164 HG23 0.02 -0.03 -0.32 -0.04 1.22 0.85 1s1iL1 ALA 165 H 0.01 0.06 0.06 -0.55 8.40 7.99 1s1iL1 ALA 165 HA 0.03 0.12 0.18 -0.75 4.34 3.91 1s1iL1 ALA 165 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 1s1iL1 THR 166 H 0.03 0.40 0.16 -0.55 8.28 8.33 1s1iL1 THR 166 HA 0.04 0.08 0.53 -0.75 4.39 4.29 1s1iL1 THR 166 HB 0.03 -0.40 0.29 -0.04 4.32 4.19 1s1iL1 THR 166 HG23 0.01 0.04 -0.10 -0.04 1.22 1.14 1s1iL1 GLY 167 H 0.04 -0.03 0.17 -0.55 8.43 8.06 1s1iL1 GLY 167 HA2 0.06 0.20 0.73 -0.51 4.01 4.49 1s1iL1 GLY 167 HA3 0.07 -0.00 0.38 -0.51 4.01 3.95 1s1iL1 LYS 168 H 0.07 0.08 0.11 -0.55 8.42 8.12 1s1iL1 LYS 168 HA 0.09 0.06 0.22 -0.75 4.32 3.94 1s1iL1 LYS 168 HB2 0.13 -0.06 -0.01 -0.04 1.87 1.88 1s1iL1 LYS 168 HB3 0.16 0.05 0.05 -0.04 1.79 2.01 1s1iL1 LYS 168 HG2 0.02 0.04 -0.21 -0.04 1.46 1.28 1s1iL1 LYS 168 HG3 0.03 -0.03 0.08 -0.04 1.46 1.49 1s1iL1 LYS 168 HD2 0.04 0.21 -0.43 -0.04 1.69 1.47 1s1iL1 LYS 168 HD3 0.04 -0.21 -0.04 -0.04 1.68 1.43 1s1iL1 LYS 168 HE2 -0.00 0.02 0.03 -0.04 2.99 3.00 1s1iL1 LYS 168 HE3 -0.05 0.06 0.15 -0.04 2.99 3.10 1s1iL1 LYS 169 H 0.04 -0.01 -0.17 -0.55 8.42 7.71 1s1iL1 LYS 169 HA 0.04 0.15 0.86 -0.75 4.32 4.62 1s1iL1 LYS 169 HB2 0.02 0.19 0.09 -0.04 1.87 2.12 1s1iL1 LYS 169 HB3 0.03 -0.08 0.01 -0.04 1.79 1.71 1s1iL1 LYS 169 HG2 0.02 -0.12 0.01 -0.04 1.46 1.33 1s1iL1 LYS 169 HG3 0.01 0.01 0.04 -0.04 1.46 1.47 1s1iL1 LYS 169 HD2 0.03 -0.05 0.04 -0.04 1.69 1.68 1s1iL1 LYS 169 HD3 0.03 0.03 0.10 -0.04 1.68 1.79 1s1iL1 LYS 169 HE2 0.05 -0.06 0.14 -0.04 2.99 3.07 1s1iL1 LYS 169 HE3 0.04 0.18 0.34 -0.04 2.99 3.52 1s1iL1 SER 170 H 0.04 0.08 0.14 -0.55 8.46 8.17 1s1iL1 SER 170 HA 0.04 -0.04 0.24 -0.75 4.49 3.96 1s1iL1 SER 170 HB2 0.04 -0.08 0.20 -0.04 3.95 4.06 1s1iL1 SER 170 HB3 0.04 -0.25 0.17 -0.04 3.93 3.84 1s1iL1 ARG 171 H 0.05 0.37 0.20 -0.55 8.46 8.53 1s1iL1 ARG 171 HA 0.04 0.51 0.56 -0.75 4.34 4.70 1s1iL1 ARG 171 HB2 0.05 0.11 -0.07 -0.04 1.90 1.95 1s1iL1 ARG 171 HB3 0.06 0.25 0.04 -0.04 1.80 2.12 1s1iL1 ARG 171 HG2 0.06 -0.22 0.16 -0.04 1.67 1.63 1s1iL1 ARG 171 HG3 0.05 0.04 0.20 -0.04 1.67 1.92 1s1iL1 ARG 171 HD2 0.07 -0.07 -0.01 -0.04 3.22 3.17 1s1iL1 ARG 171 HD3 0.05 -0.05 0.03 -0.04 3.22 3.21 1s1iL1 GLY 172 H 0.05 0.15 0.14 -0.55 8.43 8.21 1s1iL1 GLY 172 HA2 0.05 0.02 0.47 -0.51 4.01 4.04 1s1iL1 GLY 172 HA3 0.05 0.09 0.89 -0.51 4.01 4.54 1s1iL1 ILE 173 H 0.04 0.28 0.19 -0.55 8.25 8.21 1s1iL1 ILE 173 HA 0.03 0.15 0.55 -0.75 4.18 4.16 1s1iL1 ILE 173 HB 0.04 -0.04 0.24 -0.04 1.89 2.09 1s1iL1 ILE 173 HG12 0.04 -0.01 0.12 -0.04 1.49 1.60 1s1iL1 ILE 173 HG13 0.04 0.03 0.22 -0.04 1.21 1.46 1s1iL1 ILE 173 HG23 0.04 -0.00 0.02 -0.04 0.93 0.95 1s1iL1 ILE 173 HD13 0.04 0.00 -0.09 -0.04 0.88 0.80 1s1iL1 ASN 174 H 0.03 0.24 -1.08 -0.55 8.53 7.18 1s1iL1 ASN 174 HA 0.02 0.03 0.25 -0.75 4.76 4.30 1s1iL1 ASN 174 HB2 0.02 0.06 -0.03 -0.04 2.88 2.90 1s1iL1 ASN 174 HB3 0.03 0.16 0.33 -0.04 2.79 3.26 1s1iL1 ASN 174 HD21 0.04 0.02 -0.08 -0.04 7.03 6.96 1s1iL1 ASN 174 HD22 0.03 0.03 -0.17 -0.04 7.74 7.59 1s1iL1 LYS 175 H 0.02 0.48 0.19 -0.55 8.42 8.56 1s1iL1 LYS 175 HA 0.03 0.15 0.48 -0.75 4.32 4.23 1s1iL1 LYS 175 HB2 0.03 0.02 -0.01 -0.04 1.87 1.87 1s1iL1 LYS 175 HB3 0.02 -0.01 -0.05 -0.04 1.79 1.71 1s1iL1 LYS 175 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 1s1iL1 LYS 175 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 1s1iL1 LYS 175 HD2 0.03 0.03 0.14 -0.04 1.69 1.85 1s1iL1 LYS 175 HD3 0.03 -0.03 0.07 -0.04 1.68 1.71 1s1iL1 LYS 175 HE2 0.03 0.01 0.08 -0.04 2.99 3.07 1s1iL1 LYS 175 HE3 0.03 -0.68 0.22 -0.04 2.99 2.53 1s1iL1 GLY 176 H 0.04 0.06 0.13 -0.55 8.43 8.11 1s1iL1 GLY 176 HA2 0.04 -0.04 0.32 -0.51 4.01 3.82 1s1iL1 GLY 176 HA3 0.03 0.16 0.39 -0.51 4.01 4.08 1s1iL1 HIS 177 H 0.07 0.21 -0.03 -0.55 8.41 8.12 1s1iL1 HIS 177 HA 0.00 0.20 0.72 -0.75 4.63 4.80 1s1iL1 HIS 177 HB2 -0.00 0.03 -0.09 -0.04 3.26 3.15 1s1iL1 HIS 177 HB3 -0.01 -0.10 0.21 -0.04 3.20 3.26 1s1iL1 HIS 177 HD2 0.00 0.07 0.02 -0.04 6.97 7.02 1s1iL1 HIS 177 HE1 0.01 -0.02 0.01 -0.04 7.75 7.69 1s1iL1 LYS 178 H 0.39 0.05 0.14 -0.55 8.42 8.45 1s1iL1 LYS 178 HA -0.03 0.03 0.39 -0.75 4.32 3.96 1s1iL1 LYS 178 HB2 0.06 -0.01 0.09 -0.04 1.87 1.97 1s1iL1 LYS 178 HB3 0.11 -0.03 0.05 -0.04 1.79 1.88 1s1iL1 LYS 178 HG2 0.57 -0.01 0.10 -0.04 1.46 2.08 1s1iL1 LYS 178 HG3 0.13 0.00 0.05 -0.04 1.46 1.61 1s1iL1 LYS 178 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 1s1iL1 LYS 178 HD3 0.14 0.03 0.02 -0.04 1.68 1.82 1s1iL1 LYS 178 HE2 0.11 -0.05 0.04 -0.04 2.99 3.05 1s1iL1 LYS 178 HE3 0.05 0.02 0.01 -0.04 2.99 3.03 1s1iL1 PHE 179 H 0.12 0.03 0.10 -0.55 8.34 8.04 1s1iL1 PHE 179 HA 0.00 -0.06 0.39 -0.75 4.62 4.20 1s1iL1 PHE 179 HB2 0.02 0.33 0.24 -0.04 3.15 3.70 1s1iL1 PHE 179 HB3 0.01 -0.02 0.07 -0.04 3.06 3.07 1s1iL1 PHE 179 HD2 0.01 0.00 -0.03 -0.04 7.28 7.22 1s1iL1 PHE 179 HE2 0.01 0.00 -0.01 -0.04 7.38 7.35 1s1iL1 PHE 179 HZ 0.03 0.03 -0.30 -0.04 7.32 7.04 1s1iL1 ASN 180 H -0.04 0.09 0.11 -0.55 8.53 8.15 1s1iL1 ASN 180 HA -0.02 -0.01 0.32 -0.75 4.76 4.30 1s1iL1 ASN 180 HB2 -0.01 0.02 0.15 -0.04 2.88 3.00 1s1iL1 ASN 180 HB3 -0.02 -0.06 -0.02 -0.04 2.79 2.65 1s1iL1 ASN 180 HD21 0.00 -0.08 -0.13 -0.04 7.03 6.79 1s1iL1 ASN 180 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.66 1s1iL1 ASN 181 H -0.03 -0.10 -0.83 -0.55 8.53 7.04 1s1iL1 ASN 181 HA -0.03 0.20 0.77 -0.75 4.76 4.95 1s1iL1 ASN 181 HB2 -0.08 0.60 -0.05 -0.04 2.88 3.31 1s1iL1 ASN 181 HB3 -0.09 -0.20 -0.06 -0.04 2.79 2.40 1s1iL1 ASN 181 HD21 -0.10 0.12 0.01 -0.04 7.03 7.03 1s1iL1 ASN 181 HD22 -0.27 -0.11 -0.10 -0.04 7.74 7.22 1s1iL1 THR 182 H -0.02 0.14 -0.45 -0.55 8.28 7.40 1s1iL1 THR 182 HA -0.02 0.19 0.78 -0.75 4.39 4.59 1s1iL1 THR 182 HB -0.01 -0.07 -0.05 -0.04 4.32 4.16 1s1iL1 THR 182 HG23 -0.01 0.00 -0.10 -0.04 1.22 1.07 1s1iL1 LYS 183 H -0.02 0.15 0.04 -0.55 8.42 8.04 1s1iL1 LYS 183 HA -0.02 0.11 0.29 -0.75 4.32 3.95 1s1iL1 LYS 183 HB2 -0.02 -0.10 -0.12 -0.04 1.87 1.59 1s1iL1 LYS 183 HB3 -0.01 0.19 0.03 -0.04 1.79 1.96 1s1iL1 LYS 183 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.38 1s1iL1 LYS 183 HG3 -0.01 -0.04 0.19 -0.04 1.46 1.57 1s1iL1 LYS 183 HD2 -0.02 -0.14 -0.05 -0.04 1.69 1.44 1s1iL1 LYS 183 HD3 -0.02 0.07 -0.13 -0.04 1.68 1.56 1s1iL1 LYS 183 HE2 -0.02 -0.18 0.01 -0.04 2.99 2.76 1s1iL1 LYS 183 HE3 -0.04 -0.00 -0.48 -0.04 2.99 2.42 1s1iL1 ALA 184 H -0.01 0.12 -0.51 -0.55 8.40 7.45 1s1iL1 ALA 184 HA 0.01 0.11 0.36 -0.75 4.34 4.07 1s1iL1 ALA 184 HB3 -0.00 0.01 -0.20 -0.04 1.41 1.17 1s1iL1 GLY 185 H 0.00 0.19 -0.06 -0.55 8.43 8.02 1s1iL1 GLY 185 HA2 0.03 -0.06 -0.32 -0.51 4.01 3.16 1s1iL1 GLY 185 HA3 0.01 0.13 0.07 -0.51 4.01 3.72 1s1iL1 ARG 186 H 0.02 0.41 0.32 -0.55 8.46 8.65 1s1iL1 ARG 186 HA -0.01 0.11 0.72 -0.75 4.34 4.41 1s1iL1 ARG 186 HB2 0.01 -0.03 0.07 -0.04 1.90 1.92 1s1iL1 ARG 186 HB3 -0.00 0.01 0.13 -0.04 1.80 1.90 1s1iL1 ARG 186 HG2 0.02 -0.03 -0.03 -0.04 1.67 1.60 1s1iL1 ARG 186 HG3 0.05 -0.14 0.19 -0.04 1.67 1.73 1s1iL1 ARG 186 HD2 0.13 -0.01 -0.09 -0.04 3.22 3.21 1s1iL1 ARG 186 HD3 0.07 0.10 -0.68 -0.04 3.22 2.67 1s1iL1 ARG 187 H 0.06 -0.08 0.23 -0.55 8.46 8.11 1s1iL1 ARG 187 HA 0.05 0.13 0.45 -0.75 4.34 4.22 1s1iL1 ARG 187 HB2 0.08 0.03 0.03 -0.04 1.90 2.00 1s1iL1 ARG 187 HB3 0.14 -0.00 0.04 -0.04 1.80 1.93 1s1iL1 ARG 187 HG2 0.06 -0.01 -0.11 -0.04 1.67 1.57 1s1iL1 ARG 187 HG3 0.07 -0.03 -0.05 -0.04 1.67 1.62 1s1iL1 ARG 187 HD2 0.17 0.09 -0.43 -0.04 3.22 3.01 1s1iL1 ARG 187 HD3 0.11 -0.08 -0.17 -0.04 3.22 3.04 1s1iL1 LYS 188 H 0.10 0.33 0.25 -0.55 8.42 8.53 1s1iL1 LYS 188 HA 0.05 0.00 0.03 -0.75 4.32 3.64 1s1iL1 LYS 188 HB2 0.08 0.23 -0.23 -0.04 1.87 1.91 1s1iL1 LYS 188 HB3 0.13 -0.09 0.01 -0.04 1.79 1.79 1s1iL1 LYS 188 HG2 0.06 -0.03 0.12 -0.04 1.46 1.57 1s1iL1 LYS 188 HG3 0.06 -0.20 0.22 -0.04 1.46 1.50 1s1iL1 LYS 188 HD2 0.04 -0.02 0.11 -0.04 1.69 1.78 1s1iL1 LYS 188 HD3 0.04 0.16 0.12 -0.04 1.68 1.96 1s1iL1 LYS 188 HE2 0.03 0.00 0.04 -0.04 2.99 3.02 1s1iL1 LYS 188 HE3 0.04 0.00 -0.04 -0.04 2.99 2.95 1s1iL1 THR 189 H 0.08 0.06 0.11 -0.55 8.28 7.98 1s1iL1 THR 189 HA 0.03 0.18 0.25 -0.75 4.39 4.10 1s1iL1 THR 189 HB 0.09 -0.09 0.12 -0.04 4.32 4.41 1s1iL1 THR 189 HG23 0.04 -0.04 -0.07 -0.04 1.22 1.11 1s1iL1 TRP 190 H 0.26 -0.04 -0.08 -0.55 7.97 7.56 1s1iL1 TRP 190 HA 0.00 -0.04 0.37 -0.75 4.62 4.19 1s1iL1 TRP 190 HB2 0.00 -0.01 0.07 -0.04 3.23 3.25 1s1iL1 TRP 190 HB3 0.00 -0.01 -0.01 -0.04 3.23 3.16 1s1iL1 TRP 190 HD1 0.00 0.01 0.01 -0.04 7.22 7.20 1s1iL1 TRP 190 HE1 -0.00 0.01 -0.00 -0.04 10.20 10.16 1s1iL1 TRP 190 HE3 0.00 0.01 -0.42 -0.04 7.59 7.14 1s1iL1 TRP 190 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.39 1s1iL1 TRP 190 HZ3 0.00 -0.00 -0.10 -0.04 7.13 6.99 1s1iL1 TRP 190 HH2 0.00 0.00 -0.04 -0.04 7.19 7.12 1s1iL1 LYS 191 H -1.04 -0.03 0.02 -0.55 8.42 6.81 1s1iL1 LYS 191 HA -0.67 -0.11 0.35 -0.75 4.32 3.14 1s1iL1 LYS 191 HB2 -0.43 -0.08 -0.10 -0.04 1.87 1.21 1s1iL1 LYS 191 HB3 0.05 0.26 0.31 -0.04 1.79 2.37 1s1iL1 LYS 191 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.37 1s1iL1 LYS 191 HG3 -0.10 0.02 -0.15 -0.04 1.46 1.19 1s1iL1 LYS 191 HD2 -0.12 0.00 0.02 -0.04 1.69 1.56 1s1iL1 LYS 191 HD3 -0.32 -0.08 0.10 -0.04 1.68 1.34 1s1iL1 LYS 191 HE2 -0.22 -0.01 0.02 -0.04 2.99 2.74 1s1iL1 LYS 191 HE3 -0.51 -0.00 -0.01 -0.04 2.99 2.42 1s1iL1 ARG 192 H -0.19 0.00 0.09 -0.55 8.46 7.81 1s1iL1 ARG 192 HA -0.09 -0.09 0.39 -0.75 4.34 3.80 1s1iL1 ARG 192 HB2 -0.04 0.57 0.46 -0.04 1.90 2.85 1s1iL1 ARG 192 HB3 -0.04 -0.10 0.20 -0.04 1.80 1.82 1s1iL1 ARG 192 HG2 -0.06 -0.10 -0.06 -0.04 1.67 1.41 1s1iL1 ARG 192 HG3 -0.03 -0.01 0.04 -0.04 1.67 1.63 1s1iL1 ARG 192 HD2 -0.03 -0.01 0.05 -0.04 3.22 3.19 1s1iL1 ARG 192 HD3 -0.03 -0.09 0.09 -0.04 3.22 3.14 1s1iL1 GLN 193 H -0.14 -0.09 0.02 -0.55 8.47 7.72 1s1iL1 GLN 193 HA -0.14 -0.09 0.23 -0.75 4.36 3.60 1s1iL1 GLN 193 HB2 -0.07 0.02 0.00 -0.04 2.15 2.07 1s1iL1 GLN 193 HB3 -0.07 0.05 0.03 -0.04 2.02 1.99 1s1iL1 GLN 193 HG2 -0.09 0.03 0.05 -0.04 2.40 2.35 1s1iL1 GLN 193 HG3 -0.16 -0.04 0.08 -0.04 2.39 2.23 1s1iL1 GLN 193 HE21 -0.12 -0.01 0.08 -0.04 6.97 6.87 1s1iL1 GLN 193 HE22 -0.16 0.02 0.06 -0.04 7.69 7.57 1s1iL1 ASN 194 H -0.03 -0.06 0.09 -0.55 8.53 7.98 1s1iL1 ASN 194 HA 0.01 0.03 0.28 -0.75 4.76 4.32 1s1iL1 ASN 194 HB2 0.02 -0.03 0.03 -0.04 2.88 2.85 1s1iL1 ASN 194 HB3 0.02 -0.06 0.08 -0.04 2.79 2.80 1s1iL1 ASN 194 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.93 1s1iL1 ASN 194 HD22 0.01 -0.04 -0.07 -0.04 7.74 7.60 1s1iL1 THR 195 H 0.01 0.06 0.10 -0.55 8.28 7.89 1s1iL1 THR 195 HA -0.01 0.15 0.28 -0.75 4.39 4.05 1s1iL1 THR 195 HB 0.01 -0.07 0.12 -0.04 4.32 4.33 1s1iL1 THR 195 HG23 -0.00 -0.01 0.07 -0.04 1.22 1.23