============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 7 0.840 18.819 33.079 62.910 -99.200 -91.000 PHE 15 1.000 9.505 49.734 51.453 -99.200 -91.000 TRP 24 1.040 11.074 47.653 47.036 -99.200 -91.000 TRP6 24 1.020 10.614 45.592 48.100 -99.200 -91.000 TRP 25 1.040 10.356 43.270 39.660 -99.200 -91.000 TRP6 25 1.020 12.489 43.187 40.683 -99.200 -91.000 TRP 30 1.040 -3.844 32.260 40.277 -99.200 -91.000 TRP6 30 1.020 -4.219 31.838 37.965 -99.200 -91.000 PHE 34 1.000 0.342 44.806 41.728 -99.200 -91.000 TRP 41 1.040 7.735 56.767 50.186 -99.200 -91.000 TRP6 41 1.020 7.448 59.020 50.918 -99.200 -91.000 TRP 62 1.040 -2.543 32.011 45.873 -99.200 -91.000 TRP6 62 1.020 -1.269 31.131 47.660 -99.200 -91.000 PHE 71 1.000 16.165 42.914 49.838 -99.200 -91.000 TYR 82 0.840 6.364 40.065 54.163 -99.200 -91.000 TYR 85 0.840 2.033 48.771 58.724 -99.200 -91.000 TYR 99 0.840 3.764 33.235 48.326 -99.200 -91.000 TRP 106 1.040 8.238 31.548 41.724 -99.200 -91.000 TRP6 106 1.020 8.410 33.836 41.090 -99.200 -91.000 PHE 125 1.000 1.486 53.473 60.809 -99.200 -91.000 TYR 130 0.840 -3.355 52.645 57.816 -99.200 -91.000 PHE 133 1.000 -3.319 41.413 58.190 -99.200 -91.000 HIS 134 0.900 6.653 40.989 62.372 -99.200 -91.000 PHE 139 1.000 15.244 32.991 53.802 -99.200 -91.000 HIS 149 0.900 9.968 37.845 42.811 -99.200 -91.000 HIS 156 0.900 -13.326 32.546 49.600 -99.200 -91.000 TYR 159 0.840 -8.341 47.065 50.594 -99.200 -91.000 PHE 164 1.000 -0.653 51.982 52.519 -99.200 -91.000 TYR 171 0.840 16.388 39.941 61.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1of3A1 ALA -1 HA -0.00 -0.04 0.22 -0.75 4.34 3.76 1of3A1 ALA -1 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.36 1of3A1 SER 0 H -0.00 0.13 0.10 -0.55 8.46 8.13 1of3A1 SER 0 HA -0.01 0.14 0.44 -0.75 4.49 4.30 1of3A1 SER 0 HB2 -0.00 0.03 0.12 -0.04 3.95 4.06 1of3A1 SER 0 HB3 -0.00 0.00 0.11 -0.04 3.93 4.00 1of3A1 ASN 1 H -0.00 0.00 -0.37 -0.55 8.53 7.62 1of3A1 ASN 1 HA 0.00 0.23 0.76 -0.75 4.76 5.00 1of3A1 ASN 1 HB2 -0.00 0.02 0.10 -0.04 2.88 2.95 1of3A1 ASN 1 HB3 -0.00 -0.02 -0.02 -0.04 2.79 2.71 1of3A1 ASN 1 HD21 0.00 -0.00 -0.06 -0.04 7.03 6.93 1of3A1 ASN 1 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.69 1of3A1 GLU 2 H -0.00 0.49 -0.38 -0.55 8.60 8.15 1of3A1 GLU 2 HA 0.00 -0.03 0.46 -0.75 4.29 3.97 1of3A1 GLU 2 HB2 -0.01 0.11 0.11 -0.04 2.09 2.26 1of3A1 GLU 2 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.94 1of3A1 GLU 2 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.21 1of3A1 GLU 2 HG3 -0.01 0.12 -0.14 -0.04 2.34 2.27 1of3A1 ALA 3 H 0.01 0.09 0.18 -0.55 8.40 8.13 1of3A1 ALA 3 HA 0.03 0.08 0.52 -0.75 4.34 4.21 1of3A1 ALA 3 HB3 0.04 0.01 0.15 -0.04 1.41 1.57 1of3A1 ARG 4 H 0.03 0.19 0.15 -0.55 8.46 8.28 1of3A1 ARG 4 HA -0.13 0.14 0.56 -0.75 4.34 4.15 1of3A1 ARG 4 HB2 -0.30 0.02 0.10 -0.04 1.90 1.68 1of3A1 ARG 4 HB3 -0.38 -0.12 0.19 -0.04 1.80 1.45 1of3A1 ARG 4 HG2 -0.10 -0.04 -0.01 -0.04 1.67 1.48 1of3A1 ARG 4 HG3 -0.06 0.24 -0.02 -0.04 1.67 1.80 1of3A1 ARG 4 HD2 -0.03 0.08 0.02 -0.04 3.22 3.25 1of3A1 ARG 4 HD3 -0.10 -0.06 0.03 -0.04 3.22 3.04 1of3A1 TYR 5 H 0.07 0.26 -0.57 -0.55 8.29 7.50 1of3A1 TYR 5 HA 0.02 0.12 0.79 -0.75 4.56 4.74 1of3A1 TYR 5 HB2 -0.09 -0.01 -0.15 -0.04 3.06 2.77 1of3A1 TYR 5 HB3 0.05 0.02 -0.24 -0.04 2.98 2.77 1of3A1 TYR 5 HD2 -0.05 -0.06 -0.40 -0.04 7.15 6.59 1of3A1 TYR 5 HE2 -0.07 0.02 -0.07 -0.04 6.85 6.69 1of3A1 VAL 6 H 0.21 0.70 0.24 -0.55 8.24 8.84 1of3A1 VAL 6 HA 0.20 0.20 0.77 -0.75 4.13 4.55 1of3A1 VAL 6 HB 0.07 0.05 0.05 -0.04 2.12 2.25 1of3A1 VAL 6 HG13 0.06 -0.01 -0.17 -0.04 0.97 0.80 1of3A1 VAL 6 HG23 0.06 0.01 -0.13 -0.04 0.95 0.85 1of3A1 LEU 7 H 0.12 0.16 0.08 -0.55 8.37 8.18 1of3A1 LEU 7 HA -0.46 0.08 0.50 -0.75 4.35 3.71 1of3A1 LEU 7 HB2 -0.07 -0.00 0.07 -0.04 1.64 1.60 1of3A1 LEU 7 HB3 -0.04 -0.00 0.12 -0.04 1.64 1.68 1of3A1 LEU 7 HG -0.16 -0.00 -0.34 -0.04 1.64 1.09 1of3A1 LEU 7 HD13 -0.55 0.04 -0.03 -0.04 0.93 0.35 1of3A1 LEU 7 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 1of3A1 ALA 8 H -0.17 0.57 0.59 -0.55 8.40 8.84 1of3A1 ALA 8 HA -0.02 0.16 0.87 -0.75 4.34 4.59 1of3A1 ALA 8 HB3 -0.02 -0.02 -0.03 -0.04 1.41 1.30 1of3A1 GLU 9 H -0.16 0.43 0.31 -0.55 8.60 8.64 1of3A1 GLU 9 HA -0.00 0.19 0.82 -0.75 4.29 4.55 1of3A1 GLU 9 HB2 -0.18 -0.04 -0.03 -0.04 2.09 1.80 1of3A1 GLU 9 HB3 0.14 0.03 0.01 -0.04 1.99 2.13 1of3A1 GLU 9 HG2 -0.00 0.03 -0.70 -0.04 2.34 1.63 1of3A1 GLU 9 HG3 -0.06 -0.03 -0.19 -0.04 2.34 2.02 1of3A1 GLU 10 H 0.03 0.28 0.15 -0.55 8.60 8.52 1of3A1 GLU 10 HA -0.02 0.34 0.93 -0.75 4.29 4.79 1of3A1 GLU 10 HB2 -0.05 0.01 -0.21 -0.04 2.09 1.80 1of3A1 GLU 10 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.92 1of3A1 GLU 10 HG2 0.01 -0.10 -0.28 -0.04 2.34 1.93 1of3A1 GLU 10 HG3 0.01 0.08 -0.10 -0.04 2.34 2.29 1of3A1 VAL 11 H 0.04 0.78 0.22 -0.55 8.24 8.73 1of3A1 VAL 11 HA -0.07 0.13 0.96 -0.75 4.13 4.41 1of3A1 VAL 11 HB 0.07 0.02 0.15 -0.04 2.12 2.32 1of3A1 VAL 11 HG13 -0.75 -0.01 -0.08 -0.04 0.97 0.09 1of3A1 VAL 11 HG23 0.23 0.02 -0.12 -0.04 0.95 1.04 1of3A1 ASP 12 H -0.08 0.16 0.09 -0.55 8.40 8.02 1of3A1 ASP 12 HA 0.07 0.10 1.11 -0.75 4.63 5.16 1of3A1 ASP 12 HB2 0.09 0.16 0.16 -0.04 2.71 3.09 1of3A1 ASP 12 HB3 0.05 0.00 -0.02 -0.04 2.70 2.70 1of3A1 PHE 13 H -0.31 -0.02 -0.04 -0.55 8.34 7.42 1of3A1 PHE 13 HA 0.16 -0.05 0.21 -0.75 4.62 4.19 1of3A1 PHE 13 HB2 0.10 0.42 -0.48 -0.04 3.15 3.16 1of3A1 PHE 13 HB3 0.30 -0.03 -0.16 -0.04 3.06 3.12 1of3A1 PHE 13 HD2 0.00 0.01 -0.22 -0.04 7.28 7.04 1of3A1 PHE 13 HE2 -0.72 0.00 -0.20 -0.04 7.38 6.41 1of3A1 PHE 13 HZ -1.25 0.03 -0.13 -0.04 7.32 5.93 1of3A1 SER 14 H 0.14 -0.09 -0.22 -0.55 8.46 7.73 1of3A1 SER 14 HA 0.29 0.41 0.48 -0.75 4.49 4.92 1of3A1 SER 14 HB2 0.10 0.01 0.07 -0.04 3.95 4.09 1of3A1 SER 14 HB3 0.11 0.08 0.07 -0.04 3.93 4.15 1of3A1 SER 15 H 0.04 -0.03 -0.15 -0.55 8.46 7.77 1of3A1 SER 15 HA -0.36 0.31 0.89 -0.75 4.49 4.57 1of3A1 SER 15 HB2 -0.11 0.12 0.03 -0.04 3.95 3.94 1of3A1 SER 15 HB3 -0.08 -0.05 0.09 -0.04 3.93 3.84 1of3A1 PRO 16 HA -1.13 0.10 0.47 -0.51 4.44 3.38 1of3A1 PRO 16 HB2 -0.33 0.05 -0.01 -0.04 2.28 1.95 1of3A1 PRO 16 HB3 -0.89 0.04 0.10 -0.04 2.02 1.23 1of3A1 PRO 16 HG2 -0.44 0.00 0.07 -0.04 2.03 1.63 1of3A1 PRO 16 HG3 -0.66 0.09 0.07 -0.04 2.03 1.49 1of3A1 PRO 16 HD2 -0.64 0.10 0.26 -0.04 3.68 3.35 1of3A1 PRO 16 HD3 -2.06 0.25 0.14 -0.04 3.65 1.94 1of3A1 GLU 17 H -0.27 0.12 -0.27 -0.55 8.60 7.64 1of3A1 GLU 17 HA -0.07 0.11 0.41 -0.75 4.29 3.99 1of3A1 GLU 17 HB2 -0.08 -0.03 -0.01 -0.04 2.09 1.93 1of3A1 GLU 17 HB3 -0.04 0.05 -0.03 -0.04 1.99 1.93 1of3A1 GLU 17 HG2 -0.12 -0.03 0.03 -0.04 2.34 2.19 1of3A1 GLU 17 HG3 -0.06 0.04 0.01 -0.04 2.34 2.29 1of3A1 GLU 18 H -0.05 0.30 -0.38 -0.55 8.60 7.92 1of3A1 GLU 18 HA 0.09 0.07 0.38 -0.75 4.29 4.07 1of3A1 GLU 18 HB2 0.05 -0.05 0.10 -0.04 2.09 2.14 1of3A1 GLU 18 HB3 0.15 0.20 0.09 -0.04 1.99 2.39 1of3A1 GLU 18 HG2 -0.09 -0.17 0.00 -0.04 2.34 2.04 1of3A1 GLU 18 HG3 0.36 0.07 -0.28 -0.04 2.34 2.45 1of3A1 VAL 19 H 0.15 0.30 -0.37 -0.55 8.24 7.78 1of3A1 VAL 19 HA 0.36 0.03 0.31 -0.75 4.13 4.07 1of3A1 VAL 19 HB 0.15 0.17 0.08 -0.04 2.12 2.48 1of3A1 VAL 19 HG13 0.12 -0.03 -0.20 -0.04 0.97 0.83 1of3A1 VAL 19 HG23 0.28 -0.02 -0.07 -0.04 0.95 1.09 1of3A1 LYS 20 H 0.12 0.29 -0.30 -0.55 8.42 7.98 1of3A1 LYS 20 HA 0.11 0.06 0.42 -0.75 4.32 4.16 1of3A1 LYS 20 HB2 0.05 0.16 0.09 -0.04 1.87 2.12 1of3A1 LYS 20 HB3 0.04 -0.03 0.10 -0.04 1.79 1.86 1of3A1 LYS 20 HG2 0.04 -0.01 0.06 -0.04 1.46 1.51 1of3A1 LYS 20 HG3 0.04 -0.01 0.10 -0.04 1.46 1.54 1of3A1 LYS 20 HD2 -0.00 -0.01 0.07 -0.04 1.69 1.71 1of3A1 LYS 20 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 1of3A1 LYS 20 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 1of3A1 LYS 20 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1of3A1 ASN 21 H 0.22 0.45 -0.44 -0.55 8.53 8.21 1of3A1 ASN 21 HA 0.05 0.08 0.73 -0.75 4.76 4.87 1of3A1 ASN 21 HB2 0.03 0.16 0.12 -0.04 2.88 3.15 1of3A1 ASN 21 HB3 -0.18 -0.10 0.18 -0.04 2.79 2.65 1of3A1 ASN 21 HD21 -0.00 -0.07 -0.01 -0.04 7.03 6.91 1of3A1 ASN 21 HD22 0.05 0.02 0.12 -0.04 7.74 7.89 1of3A1 TRP 22 H 0.42 0.52 -0.17 -0.55 7.97 8.19 1of3A1 TRP 22 HA -0.05 0.32 1.00 -0.75 4.62 5.14 1of3A1 TRP 22 HB2 0.06 0.08 0.13 -0.04 3.23 3.46 1of3A1 TRP 22 HB3 -0.06 -0.08 0.07 -0.04 3.23 3.13 1of3A1 TRP 22 HD1 0.13 0.18 -0.07 -0.04 7.22 7.42 1of3A1 TRP 22 HE1 -0.05 -0.09 -0.11 -0.04 10.20 9.91 1of3A1 TRP 22 HE3 -0.21 -0.04 -0.12 -0.04 7.59 7.18 1of3A1 TRP 22 HZ2 0.07 -0.06 -0.10 -0.04 7.44 7.31 1of3A1 TRP 22 HZ3 -0.16 0.01 -0.22 -0.04 7.13 6.73 1of3A1 TRP 22 HH2 0.09 -0.01 -0.14 -0.04 7.19 7.10 1of3A1 TRP 23 H -0.21 0.45 0.39 -0.55 7.97 8.05 1of3A1 TRP 23 HA 0.03 0.13 0.55 -0.75 4.62 4.59 1of3A1 TRP 23 HB2 -0.01 -0.01 0.09 -0.04 3.23 3.26 1of3A1 TRP 23 HB3 -0.01 0.11 -0.11 -0.04 3.23 3.18 1of3A1 TRP 23 HD1 0.05 0.28 -0.47 -0.04 7.22 7.03 1of3A1 TRP 23 HE1 0.11 -0.02 -0.19 -0.04 10.20 10.06 1of3A1 TRP 23 HE3 -0.13 0.10 -0.28 -0.04 7.59 7.25 1of3A1 TRP 23 HZ2 -0.04 -0.02 -0.20 -0.04 7.44 7.15 1of3A1 TRP 23 HZ3 -0.26 -0.05 0.01 -0.04 7.13 6.78 1of3A1 TRP 23 HH2 -0.17 -0.03 -0.24 -0.04 7.19 6.71 1of3A1 ASN 24 H 0.13 0.14 0.16 -0.55 8.53 8.41 1of3A1 ASN 24 HA -0.01 0.23 0.97 -0.75 4.76 5.20 1of3A1 ASN 24 HB2 -0.83 0.05 0.12 -0.04 2.88 2.18 1of3A1 ASN 24 HB3 -0.27 -0.05 0.21 -0.04 2.79 2.64 1of3A1 ASN 24 HD21 -0.01 0.00 0.01 -0.04 7.03 6.99 1of3A1 ASN 24 HD22 -0.33 -0.03 0.08 -0.04 7.74 7.42 1of3A1 SER 25 H 0.17 0.53 0.17 -0.55 8.46 8.78 1of3A1 SER 25 HA 0.43 0.22 0.90 -0.75 4.49 5.29 1of3A1 SER 25 HB2 0.69 -0.02 0.01 -0.04 3.95 4.58 1of3A1 SER 25 HB3 0.14 -0.00 -0.23 -0.04 3.93 3.79 1of3A1 GLY 26 H 0.34 0.19 0.05 -0.55 8.43 8.46 1of3A1 GLY 26 HA2 0.25 0.03 0.13 -0.51 4.01 3.90 1of3A1 GLY 26 HA3 0.27 0.21 0.85 -0.51 4.01 4.83 1of3A1 THR 27 H 0.24 0.30 0.20 -0.55 8.28 8.48 1of3A1 THR 27 HA 0.18 0.34 0.69 -0.75 4.39 4.85 1of3A1 THR 27 HB 0.07 0.15 0.00 -0.04 4.32 4.50 1of3A1 THR 27 HG23 0.20 -0.05 -0.16 -0.04 1.22 1.17 1of3A1 TRP 28 H 0.25 0.61 0.20 -0.55 7.97 8.48 1of3A1 TRP 28 HA 0.08 0.08 0.66 -0.75 4.62 4.68 1of3A1 TRP 28 HB2 0.15 0.07 -0.07 -0.04 3.23 3.34 1of3A1 TRP 28 HB3 0.28 -0.04 0.06 -0.04 3.23 3.48 1of3A1 TRP 28 HD1 0.33 0.04 -0.07 -0.04 7.22 7.48 1of3A1 TRP 28 HE1 0.00 -0.02 -0.01 -0.04 10.20 10.14 1of3A1 TRP 28 HE3 0.04 0.09 0.18 -0.04 7.59 7.86 1of3A1 TRP 28 HZ2 -0.01 -0.01 0.01 -0.04 7.44 7.40 1of3A1 TRP 28 HZ3 0.01 0.00 0.05 -0.04 7.13 7.16 1of3A1 TRP 28 HH2 -0.00 -0.00 0.03 -0.04 7.19 7.17 1of3A1 GLN 29 H -0.64 0.17 0.17 -0.55 8.47 7.62 1of3A1 GLN 29 HA -0.43 0.02 0.37 -0.75 4.36 3.57 1of3A1 GLN 29 HB2 -0.29 0.32 0.15 -0.04 2.15 2.29 1of3A1 GLN 29 HB3 -0.29 -0.09 0.26 -0.04 2.02 1.86 1of3A1 GLN 29 HG2 -0.84 -0.00 0.09 -0.04 2.40 1.60 1of3A1 GLN 29 HG3 -2.17 -0.06 -0.06 -0.04 2.39 0.05 1of3A1 GLN 29 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1of3A1 GLN 29 HE22 -0.30 0.01 0.02 -0.04 7.69 7.37 1of3A1 ALA 30 H -0.10 0.26 -0.11 -0.55 8.40 7.90 1of3A1 ALA 30 HA -0.10 0.15 0.63 -0.75 4.34 4.26 1of3A1 ALA 30 HB3 -0.10 0.04 -0.15 -0.04 1.41 1.15 1of3A1 GLU 31 H -0.10 0.54 0.32 -0.55 8.60 8.81 1of3A1 GLU 31 HA -0.01 0.10 0.79 -0.75 4.29 4.42 1of3A1 GLU 31 HB2 -0.03 -0.03 0.01 -0.04 2.09 2.00 1of3A1 GLU 31 HB3 0.03 0.19 0.09 -0.04 1.99 2.25 1of3A1 GLU 31 HG2 0.01 0.02 0.02 -0.04 2.34 2.36 1of3A1 GLU 31 HG3 -0.04 -0.09 -0.43 -0.04 2.34 1.75 1of3A1 PHE 32 H 0.21 0.11 0.19 -0.55 8.34 8.29 1of3A1 PHE 32 HA -0.00 0.25 1.06 -0.75 4.62 5.17 1of3A1 PHE 32 HB2 0.03 -0.09 0.19 -0.04 3.15 3.23 1of3A1 PHE 32 HB3 0.02 0.18 0.15 -0.04 3.06 3.36 1of3A1 PHE 32 HD2 0.02 0.12 0.09 -0.04 7.28 7.48 1of3A1 PHE 32 HE2 0.03 0.02 0.00 -0.04 7.38 7.39 1of3A1 PHE 32 HZ 0.02 -0.01 -0.11 -0.04 7.32 7.18 1of3A1 GLY 33 H 0.12 0.60 -0.03 -0.55 8.43 8.58 1of3A1 GLY 33 HA2 0.06 0.09 0.63 -0.51 4.01 4.28 1of3A1 GLY 33 HA3 0.05 -0.03 0.22 -0.51 4.01 3.74 1of3A1 SER 34 H 0.03 0.21 0.02 -0.55 8.46 8.17 1of3A1 SER 34 HA 0.03 -0.00 0.69 -0.75 4.49 4.45 1of3A1 SER 34 HB2 0.03 -0.00 -0.18 -0.04 3.95 3.75 1of3A1 SER 34 HB3 0.02 0.00 0.06 -0.04 3.93 3.98 1of3A1 PRO 35 HA 0.01 0.06 0.36 -0.51 4.44 4.36 1of3A1 PRO 35 HB2 0.01 0.09 0.07 -0.04 2.28 2.41 1of3A1 PRO 35 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 1of3A1 PRO 35 HG2 0.02 0.02 -0.25 -0.04 2.03 1.79 1of3A1 PRO 35 HG3 0.03 0.01 0.01 -0.04 2.03 2.05 1of3A1 PRO 35 HD2 0.03 0.12 0.31 -0.04 3.68 4.09 1of3A1 PRO 35 HD3 0.03 0.07 0.15 -0.04 3.65 3.85 1of3A1 ASP 36 H -0.04 0.08 0.17 -0.55 8.40 8.06 1of3A1 ASP 36 HA 0.05 0.22 0.54 -0.75 4.63 4.69 1of3A1 ASP 36 HB2 -1.04 -0.03 0.10 -0.04 2.71 1.70 1of3A1 ASP 36 HB3 -0.23 0.07 0.16 -0.04 2.70 2.66 1of3A1 ILE 37 H -0.06 0.11 0.08 -0.55 8.25 7.84 1of3A1 ILE 37 HA -0.02 0.43 1.00 -0.75 4.18 4.84 1of3A1 ILE 37 HB -0.04 0.03 0.02 -0.04 1.89 1.87 1of3A1 ILE 37 HG12 -0.04 -0.13 0.02 -0.04 1.49 1.29 1of3A1 ILE 37 HG13 0.03 0.02 -0.17 -0.04 1.21 1.05 1of3A1 ILE 37 HG23 -0.10 -0.03 -0.24 -0.04 0.93 0.51 1of3A1 ILE 37 HD13 0.11 0.04 -0.20 -0.04 0.88 0.78 1of3A1 GLU 38 H -0.02 0.65 0.37 -0.55 8.60 9.05 1of3A1 GLU 38 HA 0.09 0.06 0.48 -0.75 4.29 4.16 1of3A1 GLU 38 HB2 0.10 -0.05 0.19 -0.04 2.09 2.28 1of3A1 GLU 38 HB3 0.05 0.09 -0.06 -0.04 1.99 2.03 1of3A1 GLU 38 HG2 0.01 0.00 -0.23 -0.04 2.34 2.08 1of3A1 GLU 38 HG3 0.05 0.06 -0.26 -0.04 2.34 2.14 1of3A1 TRP 39 H 0.28 0.13 0.21 -0.55 7.97 8.04 1of3A1 TRP 39 HA -0.05 0.25 0.98 -0.75 4.62 5.05 1of3A1 TRP 39 HB2 0.02 0.00 0.16 -0.04 3.23 3.38 1of3A1 TRP 39 HB3 0.02 -0.03 0.14 -0.04 3.23 3.32 1of3A1 TRP 39 HD1 0.06 -0.04 -0.08 -0.04 7.22 7.12 1of3A1 TRP 39 HE1 0.08 0.84 -0.08 -0.04 10.20 10.99 1of3A1 TRP 39 HE3 0.02 -0.02 -0.12 -0.04 7.59 7.43 1of3A1 TRP 39 HZ2 0.01 0.29 -0.05 -0.04 7.44 7.65 1of3A1 TRP 39 HZ3 0.01 -0.01 -0.03 -0.04 7.13 7.06 1of3A1 TRP 39 HH2 0.00 0.03 -0.00 -0.04 7.19 7.18 1of3A1 ASN 40 H -0.69 0.59 0.32 -0.55 8.53 8.21 1of3A1 ASN 40 HA -0.38 0.13 0.73 -0.75 4.76 4.48 1of3A1 ASN 40 HB2 0.06 0.09 -0.09 -0.04 2.88 2.89 1of3A1 ASN 40 HB3 -0.25 0.03 0.05 -0.04 2.79 2.58 1of3A1 ASN 40 HD21 -0.02 0.02 -0.03 -0.04 7.03 6.96 1of3A1 ASN 40 HD22 0.13 0.09 -0.04 -0.04 7.74 7.88 1of3A1 GLY 41 H -0.70 0.18 0.09 -0.55 8.43 7.45 1of3A1 GLY 41 HA2 -1.30 0.22 0.48 -0.51 4.01 2.91 1of3A1 GLY 41 HA3 -0.77 0.06 0.26 -0.51 4.01 3.05 1of3A1 GLU 42 H -0.40 0.00 -0.14 -0.55 8.60 7.51 1of3A1 GLU 42 HA -0.19 0.18 0.57 -0.75 4.29 4.10 1of3A1 GLU 42 HB2 -0.13 0.00 0.01 -0.04 2.09 1.92 1of3A1 GLU 42 HB3 -0.20 -0.00 -0.03 -0.04 1.99 1.72 1of3A1 GLU 42 HG2 -0.04 0.07 -0.07 -0.04 2.34 2.26 1of3A1 GLU 42 HG3 -0.07 -0.01 -0.28 -0.04 2.34 1.94 1of3A1 VAL 43 H -0.57 0.04 -0.24 -0.55 8.24 6.92 1of3A1 VAL 43 HA -1.08 0.10 0.55 -0.75 4.13 2.95 1of3A1 VAL 43 HB -0.99 0.00 -0.10 -0.04 2.12 0.99 1of3A1 VAL 43 HG13 -1.06 0.02 -0.28 -0.04 0.97 -0.39 1of3A1 VAL 43 HG23 -1.23 0.00 -0.17 -0.04 0.95 -0.49 1of3A1 GLY 44 H -2.85 0.13 0.01 -0.55 8.43 5.17 1of3A1 GLY 44 HA2 -0.76 0.00 0.19 -0.51 4.01 2.93 1of3A1 GLY 44 HA3 -0.43 0.07 0.19 -0.51 4.01 3.34 1of3A1 ASN 45 H -0.34 0.04 -0.45 -0.55 8.53 7.25 1of3A1 ASN 45 HA -0.13 0.10 0.11 -0.75 4.76 4.09 1of3A1 ASN 45 HB2 -0.01 -0.11 -0.01 -0.04 2.88 2.72 1of3A1 ASN 45 HB3 0.02 0.09 0.20 -0.04 2.79 3.07 1of3A1 ASN 45 HD21 0.07 -0.04 0.06 -0.04 7.03 7.08 1of3A1 ASN 45 HD22 0.07 -0.02 0.09 -0.04 7.74 7.83 1of3A1 GLY 46 H -0.34 0.28 -0.52 -0.55 8.43 7.30 1of3A1 GLY 46 HA2 -0.55 -0.05 0.44 -0.51 4.01 3.33 1of3A1 GLY 46 HA3 0.30 0.23 0.78 -0.51 4.01 4.81 1of3A1 ALA 47 H -0.58 0.32 0.35 -0.55 8.40 7.94 1of3A1 ALA 47 HA -0.17 0.12 0.60 -0.75 4.34 4.14 1of3A1 ALA 47 HB3 -0.19 -0.00 -0.22 -0.04 1.41 0.96 1of3A1 LEU 48 H -0.98 0.63 0.30 -0.55 8.37 7.78 1of3A1 LEU 48 HA -0.41 0.11 0.84 -0.75 4.35 4.13 1of3A1 LEU 48 HB2 -1.87 -0.04 0.06 -0.04 1.64 -0.25 1of3A1 LEU 48 HB3 -0.96 -0.02 0.20 -0.04 1.64 0.82 1of3A1 LEU 48 HG -0.38 0.03 -0.27 -0.04 1.64 0.98 1of3A1 LEU 48 HD13 -0.23 0.02 -0.02 -0.04 0.93 0.66 1of3A1 LEU 48 HD23 -0.86 -0.01 -0.09 -0.04 0.89 -0.11 1of3A1 GLN 49 H -0.13 0.71 0.38 -0.55 8.47 8.89 1of3A1 GLN 49 HA -0.42 0.23 0.87 -0.75 4.36 4.29 1of3A1 GLN 49 HB2 0.06 -0.07 -0.15 -0.04 2.15 1.95 1of3A1 GLN 49 HB3 -0.04 -0.03 -0.02 -0.04 2.02 1.89 1of3A1 GLN 49 HG2 -0.16 0.00 -0.43 -0.04 2.40 1.77 1of3A1 GLN 49 HG3 -0.58 0.02 -0.12 -0.04 2.39 1.66 1of3A1 GLN 49 HE21 0.05 -0.01 -0.10 -0.04 6.97 6.87 1of3A1 GLN 49 HE22 -0.02 0.02 -0.18 -0.04 7.69 7.46 1of3A1 LEU 50 H -0.32 0.82 0.38 -0.55 8.37 8.71 1of3A1 LEU 50 HA 0.05 0.25 0.94 -0.75 4.35 4.83 1of3A1 LEU 50 HB2 -0.11 0.04 0.15 -0.04 1.64 1.68 1of3A1 LEU 50 HB3 0.07 0.01 -0.10 -0.04 1.64 1.58 1of3A1 LEU 50 HG 0.22 0.01 -0.10 -0.04 1.64 1.73 1of3A1 LEU 50 HD13 -0.17 -0.00 -0.32 -0.04 0.93 0.40 1of3A1 LEU 50 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.66 1of3A1 ASN 51 H 0.12 0.66 0.18 -0.55 8.53 8.94 1of3A1 ASN 51 HA -0.02 0.10 0.67 -0.75 4.76 4.75 1of3A1 ASN 51 HB2 0.08 0.22 0.08 -0.04 2.88 3.23 1of3A1 ASN 51 HB3 0.03 -0.08 -0.06 -0.04 2.79 2.63 1of3A1 ASN 51 HD21 0.01 -0.10 -0.26 -0.04 7.03 6.64 1of3A1 ASN 51 HD22 0.03 0.49 -0.31 -0.04 7.74 7.91 1of3A1 VAL 52 H -0.02 0.66 0.32 -0.55 8.24 8.65 1of3A1 VAL 52 HA -0.13 0.22 1.03 -0.75 4.13 4.49 1of3A1 VAL 52 HB -0.16 -0.01 0.01 -0.04 2.12 1.92 1of3A1 VAL 52 HG13 -0.17 0.02 -0.25 -0.04 0.97 0.53 1of3A1 VAL 52 HG23 0.09 0.07 -0.13 -0.04 0.95 0.93 1of3A1 LYS 53 H -0.11 0.64 0.23 -0.55 8.42 8.62 1of3A1 LYS 53 HA -0.09 0.14 0.77 -0.75 4.32 4.39 1of3A1 LYS 53 HB2 -0.05 -0.03 0.04 -0.04 1.87 1.79 1of3A1 LYS 53 HB3 -0.06 -0.01 -0.00 -0.04 1.79 1.67 1of3A1 LYS 53 HG2 -0.07 0.00 -0.01 -0.04 1.46 1.34 1of3A1 LYS 53 HG3 -0.06 0.08 -0.36 -0.04 1.46 1.08 1of3A1 LYS 53 HD2 -0.01 0.05 -0.32 -0.04 1.69 1.37 1of3A1 LYS 53 HD3 -0.03 -0.02 -0.11 -0.04 1.68 1.49 1of3A1 LYS 53 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.86 1of3A1 LYS 53 HE3 -0.03 0.00 -0.07 -0.04 2.99 2.85 1of3A1 LEU 54 H -0.04 0.81 0.20 -0.55 8.37 8.79 1of3A1 LEU 54 HA -0.07 0.16 0.99 -0.75 4.35 4.68 1of3A1 LEU 54 HB2 0.02 0.02 0.32 -0.04 1.64 1.96 1of3A1 LEU 54 HB3 -0.05 -0.05 0.16 -0.04 1.64 1.66 1of3A1 LEU 54 HG 0.03 0.06 -0.06 -0.04 1.64 1.62 1of3A1 LEU 54 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.80 1of3A1 LEU 54 HD23 -0.11 0.00 -0.16 -0.04 0.89 0.58 1of3A1 PRO 55 HA -0.04 0.11 0.29 -0.51 4.44 4.29 1of3A1 PRO 55 HB2 -0.06 -0.10 0.00 -0.04 2.28 2.08 1of3A1 PRO 55 HB3 -0.05 0.06 0.06 -0.04 2.02 2.04 1of3A1 PRO 55 HG2 -0.10 0.06 0.05 -0.04 2.03 1.99 1of3A1 PRO 55 HG3 -0.07 0.05 -0.01 -0.04 2.03 1.96 1of3A1 PRO 55 HD2 -0.09 0.10 0.31 -0.04 3.68 3.97 1of3A1 PRO 55 HD3 -0.08 0.25 0.38 -0.04 3.65 4.16 1of3A1 GLY 56 H -0.06 0.11 -0.36 -0.55 8.43 7.57 1of3A1 GLY 56 HA2 -0.05 -0.12 -0.03 -0.51 4.01 3.30 1of3A1 GLY 56 HA3 0.00 0.13 0.11 -0.51 4.01 3.75 1of3A1 LYS 57 H -0.10 0.02 -0.15 -0.55 8.42 7.63 1of3A1 LYS 57 HA 0.01 0.24 0.69 -0.75 4.32 4.51 1of3A1 LYS 57 HB2 -0.08 -0.03 -0.03 -0.04 1.87 1.69 1of3A1 LYS 57 HB3 -0.03 0.01 0.04 -0.04 1.79 1.77 1of3A1 LYS 57 HG2 -0.01 0.10 -0.16 -0.04 1.46 1.35 1of3A1 LYS 57 HG3 -0.04 -0.06 -0.19 -0.04 1.46 1.13 1of3A1 LYS 57 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.56 1of3A1 LYS 57 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.61 1of3A1 LYS 57 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.84 1of3A1 LYS 57 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1of3A1 SER 58 H -0.25 0.03 0.02 -0.55 8.46 7.70 1of3A1 SER 58 HA -0.25 0.27 0.88 -0.75 4.49 4.64 1of3A1 SER 58 HB2 -0.05 0.09 0.03 -0.04 3.95 3.98 1of3A1 SER 58 HB3 -0.11 -0.03 -0.10 -0.04 3.93 3.65 1of3A1 ASP 59 H 0.02 0.19 0.11 -0.55 8.40 8.17 1of3A1 ASP 59 HA -0.01 0.06 0.71 -0.75 4.63 4.63 1of3A1 ASP 59 HB2 0.17 0.04 0.13 -0.04 2.71 3.01 1of3A1 ASP 59 HB3 0.21 0.01 0.04 -0.04 2.70 2.92 1of3A1 TRP 60 H 0.16 0.01 -0.37 -0.55 7.97 7.22 1of3A1 TRP 60 HA 0.03 0.21 0.56 -0.75 4.62 4.67 1of3A1 TRP 60 HB2 0.06 0.04 -0.19 -0.04 3.23 3.10 1of3A1 TRP 60 HB3 0.16 -0.06 0.08 -0.04 3.23 3.37 1of3A1 TRP 60 HD1 0.41 -0.03 -0.23 -0.04 7.22 7.33 1of3A1 TRP 60 HE1 0.17 -0.03 -0.17 -0.04 10.20 10.13 1of3A1 TRP 60 HE3 -0.01 0.04 -0.04 -0.04 7.59 7.54 1of3A1 TRP 60 HZ2 -0.41 -0.03 -0.13 -0.04 7.44 6.82 1of3A1 TRP 60 HZ3 -0.10 -0.02 -0.04 -0.04 7.13 6.93 1of3A1 TRP 60 HH2 -0.59 -0.02 -0.07 -0.04 7.19 6.47 1of3A1 GLU 61 H -0.17 0.61 0.12 -0.55 8.60 8.62 1of3A1 GLU 61 HA -0.00 0.31 0.94 -0.75 4.29 4.78 1of3A1 GLU 61 HB2 -0.11 -0.10 0.24 -0.04 2.09 2.08 1of3A1 GLU 61 HB3 -0.09 0.10 0.17 -0.04 1.99 2.12 1of3A1 GLU 61 HG2 -0.10 0.16 0.01 -0.04 2.34 2.37 1of3A1 GLU 61 HG3 -0.09 -0.02 -0.26 -0.04 2.34 1.93 1of3A1 GLU 62 H 0.13 0.68 0.20 -0.55 8.60 9.07 1of3A1 GLU 62 HA -0.10 0.37 0.96 -0.75 4.29 4.77 1of3A1 GLU 62 HB2 0.01 -0.02 -0.24 -0.04 2.09 1.80 1of3A1 GLU 62 HB3 0.45 -0.05 -0.03 -0.04 1.99 2.32 1of3A1 GLU 62 HG2 0.26 -0.05 -0.61 -0.04 2.34 1.89 1of3A1 GLU 62 HG3 0.18 0.07 -0.28 -0.04 2.34 2.27 1of3A1 VAL 63 H -0.08 0.64 0.36 -0.55 8.24 8.61 1of3A1 VAL 63 HA -0.06 0.24 0.79 -0.75 4.13 4.34 1of3A1 VAL 63 HB -1.02 -0.01 0.03 -0.04 2.12 1.09 1of3A1 VAL 63 HG13 -0.51 -0.00 -0.24 -0.04 0.97 0.17 1of3A1 VAL 63 HG23 -0.23 0.01 -0.04 -0.04 0.95 0.64 1of3A1 ARG 64 H 0.33 0.41 0.27 -0.55 8.46 8.92 1of3A1 ARG 64 HA 0.09 0.33 1.11 -0.75 4.34 5.11 1of3A1 ARG 64 HB2 0.26 -0.03 -0.44 -0.04 1.90 1.65 1of3A1 ARG 64 HB3 0.30 -0.15 -0.18 -0.04 1.80 1.73 1of3A1 ARG 64 HG2 0.22 0.00 -0.28 -0.04 1.67 1.57 1of3A1 ARG 64 HG3 0.08 0.09 -0.34 -0.04 1.67 1.45 1of3A1 ARG 64 HD2 0.27 -0.03 -0.30 -0.04 3.22 3.11 1of3A1 ARG 64 HD3 0.38 -0.01 -0.31 -0.04 3.22 3.24 1of3A1 VAL 65 H 0.02 0.54 0.36 -0.55 8.24 8.62 1of3A1 VAL 65 HA -0.05 0.23 1.14 -0.75 4.13 4.69 1of3A1 VAL 65 HB 0.14 0.01 0.08 -0.04 2.12 2.30 1of3A1 VAL 65 HG13 0.09 -0.02 -0.25 -0.04 0.97 0.76 1of3A1 VAL 65 HG23 -0.01 0.00 -0.09 -0.04 0.95 0.81 1of3A1 ALA 66 H -0.39 0.38 0.42 -0.55 8.40 8.27 1of3A1 ALA 66 HA -0.60 0.30 1.10 -0.75 4.34 4.38 1of3A1 ALA 66 HB3 -1.84 -0.02 -0.21 -0.04 1.41 -0.70 1of3A1 ARG 67 H -0.93 0.52 0.35 -0.55 8.46 7.84 1of3A1 ARG 67 HA -0.87 0.28 0.84 -0.75 4.34 3.83 1of3A1 ARG 67 HB2 -3.40 -0.05 -0.26 -0.04 1.90 -1.86 1of3A1 ARG 67 HB3 -1.52 -0.07 -0.04 -0.04 1.80 0.12 1of3A1 ARG 67 HG2 -0.92 0.05 0.14 -0.04 1.67 0.89 1of3A1 ARG 67 HG3 -1.58 0.03 -0.11 -0.04 1.67 -0.04 1of3A1 ARG 67 HD2 -0.92 -0.10 -0.09 -0.04 3.22 2.07 1of3A1 ARG 67 HD3 -1.80 0.09 -0.07 -0.04 3.22 1.39 1of3A1 LYS 68 H -0.16 0.22 0.22 -0.55 8.42 8.14 1of3A1 LYS 68 HA -0.06 0.17 0.94 -0.75 4.32 4.61 1of3A1 LYS 68 HB2 -0.13 -0.04 0.14 -0.04 1.87 1.80 1of3A1 LYS 68 HB3 -0.06 0.03 0.07 -0.04 1.79 1.80 1of3A1 LYS 68 HG2 0.09 0.04 0.02 -0.04 1.46 1.56 1of3A1 LYS 68 HG3 0.20 -0.02 0.06 -0.04 1.46 1.65 1of3A1 LYS 68 HD2 -0.04 -0.03 0.03 -0.04 1.69 1.60 1of3A1 LYS 68 HD3 -0.04 -0.00 0.01 -0.04 1.68 1.60 1of3A1 LYS 68 HE2 -0.06 0.03 0.03 -0.04 2.99 2.95 1of3A1 LYS 68 HE3 -0.06 -0.00 0.05 -0.04 2.99 2.93 1of3A1 PHE 69 H 0.04 0.69 0.16 -0.55 8.34 8.68 1of3A1 PHE 69 HA -0.07 0.10 0.67 -0.75 4.62 4.56 1of3A1 PHE 69 HB2 -0.07 0.01 -0.03 -0.04 3.15 3.03 1of3A1 PHE 69 HB3 -0.04 -0.12 -0.07 -0.04 3.06 2.79 1of3A1 PHE 69 HD2 -0.13 -0.05 -0.10 -0.04 7.28 6.96 1of3A1 PHE 69 HE2 -0.15 -0.01 -0.14 -0.04 7.38 7.04 1of3A1 PHE 69 HZ 0.05 -0.02 -0.15 -0.04 7.32 7.16 1of3A1 GLU 70 H 0.06 0.19 0.09 -0.55 8.60 8.38 1of3A1 GLU 70 HA 0.04 0.15 0.38 -0.75 4.29 4.10 1of3A1 GLU 70 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 1of3A1 GLU 70 HB3 0.03 0.00 0.07 -0.04 1.99 2.05 1of3A1 GLU 70 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 1of3A1 GLU 70 HG3 0.02 0.01 0.06 -0.04 2.34 2.40 1of3A1 ARG 71 H 0.10 0.06 -0.22 -0.55 8.46 7.85 1of3A1 ARG 71 HA 0.05 0.20 0.52 -0.75 4.34 4.35 1of3A1 ARG 71 HB2 0.05 0.01 -0.04 -0.04 1.90 1.87 1of3A1 ARG 71 HB3 0.03 -0.00 0.07 -0.04 1.80 1.86 1of3A1 ARG 71 HG2 0.03 0.04 -0.03 -0.04 1.67 1.66 1of3A1 ARG 71 HG3 0.04 -0.08 -0.10 -0.04 1.67 1.49 1of3A1 ARG 71 HD2 0.02 0.01 -0.01 -0.04 3.22 3.21 1of3A1 ARG 71 HD3 0.03 0.04 -0.02 -0.04 3.22 3.23 1of3A1 LEU 72 H 0.10 0.42 -0.53 -0.55 8.37 7.81 1of3A1 LEU 72 HA 0.05 -0.03 0.09 -0.75 4.35 3.70 1of3A1 LEU 72 HB2 0.12 -0.04 -0.08 -0.04 1.64 1.60 1of3A1 LEU 72 HB3 0.08 0.17 -0.17 -0.04 1.64 1.67 1of3A1 LEU 72 HG 0.05 0.05 -0.26 -0.04 1.64 1.43 1of3A1 LEU 72 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.70 1of3A1 LEU 72 HD23 -0.00 -0.04 -0.28 -0.04 0.89 0.52 1of3A1 SER 73 H 0.06 0.23 -0.20 -0.55 8.46 8.01 1of3A1 SER 73 HA 0.09 0.14 0.53 -0.75 4.49 4.50 1of3A1 SER 73 HB2 0.05 -0.07 0.01 -0.04 3.95 3.90 1of3A1 SER 73 HB3 0.05 0.01 0.18 -0.04 3.93 4.13 1of3A1 GLU 74 H 0.06 0.54 -0.26 -0.55 8.60 8.38 1of3A1 GLU 74 HA 0.04 0.06 0.58 -0.75 4.29 4.21 1of3A1 GLU 74 HB2 0.03 0.10 0.04 -0.04 2.09 2.22 1of3A1 GLU 74 HB3 0.03 -0.08 0.10 -0.04 1.99 1.99 1of3A1 GLU 74 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 1of3A1 GLU 74 HG3 0.04 -0.01 0.02 -0.04 2.34 2.35 1of3A1 CYS 75 H 0.09 0.45 -0.30 -0.55 8.50 8.20 1of3A1 CYS 75 HA 0.00 0.04 0.43 -0.75 4.58 4.30 1of3A1 CYS 75 HB2 0.18 0.16 0.02 -0.04 2.97 3.29 1of3A1 CYS 75 HB3 0.07 -0.03 0.02 -0.04 2.97 2.99 1of3A1 GLU 76 H -0.20 0.44 0.45 -0.55 8.60 8.74 1of3A1 GLU 76 HA -1.21 0.29 0.76 -0.75 4.29 3.37 1of3A1 GLU 76 HB2 -0.05 -0.12 0.06 -0.04 2.09 1.94 1of3A1 GLU 76 HB3 -0.23 0.07 0.23 -0.04 1.99 2.02 1of3A1 GLU 76 HG2 -0.13 0.01 -0.01 -0.04 2.34 2.16 1of3A1 GLU 76 HG3 -0.08 0.01 -0.45 -0.04 2.34 1.78 1of3A1 ILE 77 H -0.25 0.23 0.32 -0.55 8.25 7.99 1of3A1 ILE 77 HA -0.20 0.37 1.04 -0.75 4.18 4.64 1of3A1 ILE 77 HB -0.18 -0.14 0.03 -0.04 1.89 1.56 1of3A1 ILE 77 HG12 -0.59 0.12 -0.10 -0.04 1.49 0.88 1of3A1 ILE 77 HG13 -0.84 -0.13 -0.34 -0.04 1.21 -0.14 1of3A1 ILE 77 HG23 -0.23 0.02 -0.16 -0.04 0.93 0.52 1of3A1 ILE 77 HD13 -1.40 -0.01 -0.15 -0.04 0.88 -0.72 1of3A1 LEU 78 H 0.21 0.74 0.31 -0.55 8.37 9.08 1of3A1 LEU 78 HA 0.18 0.27 1.04 -0.75 4.35 5.10 1of3A1 LEU 78 HB2 0.21 -0.03 -0.06 -0.04 1.64 1.72 1of3A1 LEU 78 HB3 0.20 -0.02 0.03 -0.04 1.64 1.81 1of3A1 LEU 78 HG 0.21 0.01 -0.48 -0.04 1.64 1.34 1of3A1 LEU 78 HD13 0.10 0.03 -0.07 -0.04 0.93 0.95 1of3A1 LEU 78 HD23 0.13 -0.01 -0.20 -0.04 0.89 0.77 1of3A1 GLU 79 H 0.16 0.66 0.38 -0.55 8.60 9.26 1of3A1 GLU 79 HA -0.13 0.38 0.95 -0.75 4.29 4.74 1of3A1 GLU 79 HB2 0.23 -0.09 0.11 -0.04 2.09 2.31 1of3A1 GLU 79 HB3 0.05 0.05 0.08 -0.04 1.99 2.14 1of3A1 GLU 79 HG2 0.01 0.09 0.11 -0.04 2.34 2.51 1of3A1 GLU 79 HG3 0.08 -0.11 -0.29 -0.04 2.34 1.98 1of3A1 TYR 80 H -0.43 0.54 0.37 -0.55 8.29 8.23 1of3A1 TYR 80 HA 0.02 0.40 0.43 -0.75 4.56 4.66 1of3A1 TYR 80 HB2 0.00 0.04 0.07 -0.04 3.06 3.12 1of3A1 TYR 80 HB3 0.03 -0.02 0.06 -0.04 2.98 3.01 1of3A1 TYR 80 HD2 -0.05 0.02 -0.40 -0.04 7.15 6.68 1of3A1 TYR 80 HE2 -0.07 -0.00 -0.23 -0.04 6.85 6.51 1of3A1 ASP 81 H 0.12 0.69 0.29 -0.55 8.40 8.95 1of3A1 ASP 81 HA -0.04 0.30 1.10 -0.75 4.63 5.24 1of3A1 ASP 81 HB2 -0.19 -0.08 -0.02 -0.04 2.71 2.37 1of3A1 ASP 81 HB3 -0.39 0.01 -0.10 -0.04 2.70 2.18 1of3A1 ILE 82 H 0.01 0.71 0.35 -0.55 8.25 8.77 1of3A1 ILE 82 HA -0.08 0.36 0.97 -0.75 4.18 4.68 1of3A1 ILE 82 HB 0.16 -0.02 0.11 -0.04 1.89 2.11 1of3A1 ILE 82 HG12 0.09 0.02 -0.06 -0.04 1.49 1.49 1of3A1 ILE 82 HG13 0.24 -0.01 -0.24 -0.04 1.21 1.16 1of3A1 ILE 82 HG23 0.01 -0.00 -0.19 -0.04 0.93 0.71 1of3A1 ILE 82 HD13 0.05 -0.00 -0.09 -0.04 0.88 0.80 1of3A1 TYR 83 H 0.11 0.57 0.25 -0.55 8.29 8.66 1of3A1 TYR 83 HA 0.25 0.42 0.98 -0.75 4.56 5.46 1of3A1 TYR 83 HB2 0.15 -0.09 -0.03 -0.04 3.06 3.04 1of3A1 TYR 83 HB3 0.16 0.00 -0.14 -0.04 2.98 2.96 1of3A1 TYR 83 HD2 -0.01 0.04 -0.24 -0.04 7.15 6.90 1of3A1 TYR 83 HE2 -0.00 0.02 -0.22 -0.04 6.85 6.61 1of3A1 ILE 84 H 0.40 0.70 0.23 -0.55 8.25 9.03 1of3A1 ILE 84 HA 0.18 0.22 0.94 -0.75 4.18 4.76 1of3A1 ILE 84 HB 0.18 -0.03 0.05 -0.04 1.89 2.05 1of3A1 ILE 84 HG12 -0.10 0.03 -0.10 -0.04 1.49 1.28 1of3A1 ILE 84 HG13 0.16 -0.07 -0.40 -0.04 1.21 0.86 1of3A1 ILE 84 HG23 -0.50 0.06 -0.10 -0.04 0.93 0.36 1of3A1 ILE 84 HD13 -0.24 -0.00 -0.15 -0.04 0.88 0.45 1of3A1 PRO 85 HA -0.36 0.11 0.50 -0.51 4.44 4.18 1of3A1 PRO 85 HB2 0.16 -0.01 0.11 -0.04 2.28 2.50 1of3A1 PRO 85 HB3 -0.02 0.01 0.07 -0.04 2.02 2.05 1of3A1 PRO 85 HG2 0.37 0.08 0.09 -0.04 2.03 2.52 1of3A1 PRO 85 HG3 0.51 -0.04 0.01 -0.04 2.03 2.47 1of3A1 PRO 85 HD2 0.12 0.22 0.25 -0.04 3.68 4.23 1of3A1 PRO 85 HD3 0.49 0.11 0.10 -0.04 3.65 4.32 1of3A1 ASN 86 H -0.22 0.67 0.26 -0.55 8.53 8.69 1of3A1 ASN 86 HA -0.01 0.14 0.54 -0.75 4.76 4.68 1of3A1 ASN 86 HB2 -0.05 -0.07 -0.27 -0.04 2.88 2.45 1of3A1 ASN 86 HB3 -0.09 -0.07 0.05 -0.04 2.79 2.64 1of3A1 ASN 86 HD21 -0.03 0.02 -0.04 -0.04 7.03 6.94 1of3A1 ASN 86 HD22 -0.05 -0.08 -0.03 -0.04 7.74 7.54 1of3A1 VAL 87 H 0.04 0.47 -0.11 -0.55 8.24 8.09 1of3A1 VAL 87 HA 0.01 0.04 0.41 -0.75 4.13 3.83 1of3A1 VAL 87 HB 0.06 -0.00 0.07 -0.04 2.12 2.21 1of3A1 VAL 87 HG13 0.07 -0.01 -0.06 -0.04 0.97 0.93 1of3A1 VAL 87 HG23 0.18 0.05 -0.04 -0.04 0.95 1.10 1of3A1 GLU 88 H 0.01 0.07 0.16 -0.55 8.60 8.30 1of3A1 GLU 88 HA 0.01 0.04 0.42 -0.75 4.29 4.01 1of3A1 GLU 88 HB2 0.01 -0.01 0.15 -0.04 2.09 2.19 1of3A1 GLU 88 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 1of3A1 GLU 88 HG2 -0.00 -0.01 0.11 -0.04 2.34 2.40 1of3A1 GLU 88 HG3 -0.00 -0.00 0.07 -0.04 2.34 2.36 1of3A1 GLY 89 H 0.02 0.13 0.18 -0.55 8.43 8.21 1of3A1 GLY 89 HA2 0.02 -0.02 0.31 -0.51 4.01 3.82 1of3A1 GLY 89 HA3 0.02 0.09 0.40 -0.51 4.01 4.01 1of3A1 LEU 90 H 0.04 0.38 -0.33 -0.55 8.37 7.91 1of3A1 LEU 90 HA 0.07 0.06 0.42 -0.75 4.35 4.15 1of3A1 LEU 90 HB2 0.06 0.07 0.05 -0.04 1.64 1.78 1of3A1 LEU 90 HB3 0.04 -0.04 0.05 -0.04 1.64 1.65 1of3A1 LEU 90 HG 0.03 -0.06 -0.22 -0.04 1.64 1.35 1of3A1 LEU 90 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 1of3A1 LEU 90 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 1of3A1 LYS 91 H 0.05 0.28 0.29 -0.55 8.42 8.49 1of3A1 LYS 91 HA 0.04 -0.01 0.78 -0.75 4.32 4.37 1of3A1 LYS 91 HB2 0.03 0.02 -0.09 -0.04 1.87 1.79 1of3A1 LYS 91 HB3 0.03 0.17 0.01 -0.04 1.79 1.96 1of3A1 LYS 91 HG2 0.03 0.03 -0.04 -0.04 1.46 1.44 1of3A1 LYS 91 HG3 0.03 -0.06 -0.01 -0.04 1.46 1.38 1of3A1 LYS 91 HD2 0.02 -0.05 0.03 -0.04 1.69 1.64 1of3A1 LYS 91 HD3 0.02 0.02 -0.00 -0.04 1.68 1.67 1of3A1 LYS 91 HE2 0.02 0.02 0.02 -0.04 2.99 3.00 1of3A1 LYS 91 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1of3A1 GLY 92 H 0.04 0.08 0.27 -0.55 8.43 8.27 1of3A1 GLY 92 HA2 0.05 0.09 0.36 -0.51 4.01 3.99 1of3A1 GLY 92 HA3 0.04 0.25 0.92 -0.51 4.01 4.71 1of3A1 ARG 93 H 0.02 0.56 0.26 -0.55 8.46 8.75 1of3A1 ARG 93 HA 0.02 0.22 1.09 -0.75 4.34 4.92 1of3A1 ARG 93 HB2 0.03 -0.06 -0.04 -0.04 1.90 1.80 1of3A1 ARG 93 HB3 0.04 0.04 0.11 -0.04 1.80 1.95 1of3A1 ARG 93 HG2 -0.01 -0.01 -0.27 -0.04 1.67 1.34 1of3A1 ARG 93 HG3 0.01 0.06 0.02 -0.04 1.67 1.72 1of3A1 ARG 93 HD2 0.03 -0.01 -0.08 -0.04 3.22 3.12 1of3A1 ARG 93 HD3 0.04 -0.04 -0.06 -0.04 3.22 3.12 1of3A1 LEU 94 H -0.06 0.65 0.40 -0.55 8.37 8.82 1of3A1 LEU 94 HA -0.20 0.25 1.00 -0.75 4.35 4.65 1of3A1 LEU 94 HB2 -0.51 -0.05 -0.04 -0.04 1.64 0.99 1of3A1 LEU 94 HB3 -0.39 0.04 0.08 -0.04 1.64 1.33 1of3A1 LEU 94 HG -0.30 -0.03 0.03 -0.04 1.64 1.30 1of3A1 LEU 94 HD13 -0.33 0.00 -0.12 -0.04 0.93 0.44 1of3A1 LEU 94 HD23 -0.86 0.00 -0.09 -0.04 0.89 -0.10 1of3A1 ARG 95 H -0.22 0.65 0.18 -0.55 8.46 8.51 1of3A1 ARG 95 HA -0.07 0.19 0.80 -0.75 4.34 4.50 1of3A1 ARG 95 HB2 -0.45 -0.04 0.05 -0.04 1.90 1.42 1of3A1 ARG 95 HB3 -0.13 -0.05 0.10 -0.04 1.80 1.67 1of3A1 ARG 95 HG2 -0.01 0.02 -0.14 -0.04 1.67 1.50 1of3A1 ARG 95 HG3 -0.09 -0.09 -0.56 -0.04 1.67 0.89 1of3A1 ARG 95 HD2 0.06 -0.03 -0.08 -0.04 3.22 3.12 1of3A1 ARG 95 HD3 -0.07 0.08 -0.08 -0.04 3.22 3.11 1of3A1 PRO 96 HA 0.04 0.15 0.45 -0.51 4.44 4.57 1of3A1 PRO 96 HB2 0.12 0.04 -0.08 -0.04 2.28 2.31 1of3A1 PRO 96 HB3 0.02 -0.08 0.06 -0.04 2.02 1.98 1of3A1 PRO 96 HG2 -0.03 0.10 -0.03 -0.04 2.03 2.03 1of3A1 PRO 96 HG3 -0.05 0.00 -0.06 -0.04 2.03 1.88 1of3A1 PRO 96 HD2 -0.05 0.27 -0.25 -0.04 3.68 3.60 1of3A1 PRO 96 HD3 -0.15 -0.07 -0.26 -0.04 3.65 3.14 1of3A1 TYR 97 H 0.16 0.44 0.34 -0.55 8.29 8.68 1of3A1 TYR 97 HA 0.08 0.16 0.49 -0.75 4.56 4.53 1of3A1 TYR 97 HB2 0.09 0.13 0.01 -0.04 3.06 3.24 1of3A1 TYR 97 HB3 0.09 0.08 -0.28 -0.04 2.98 2.83 1of3A1 TYR 97 HD2 0.04 0.10 -0.02 -0.04 7.15 7.23 1of3A1 TYR 97 HE2 0.16 -0.05 -0.19 -0.04 6.85 6.73 1of3A1 ALA 98 H 0.03 0.59 0.30 -0.55 8.40 8.77 1of3A1 ALA 98 HA -0.38 0.13 0.75 -0.75 4.34 4.08 1of3A1 ALA 98 HB3 -0.07 0.00 -0.04 -0.04 1.41 1.26 1of3A1 VAL 99 H -0.28 0.57 0.33 -0.55 8.24 8.31 1of3A1 VAL 99 HA -0.34 0.27 0.88 -0.75 4.13 4.19 1of3A1 VAL 99 HB -0.88 -0.10 -0.09 -0.04 2.12 1.01 1of3A1 VAL 99 HG13 -1.82 0.02 -0.43 -0.04 0.97 -1.30 1of3A1 VAL 99 HG23 -0.42 0.00 -0.35 -0.04 0.95 0.15 1of3A1 LEU 100 H -0.30 0.75 0.25 -0.55 8.37 8.52 1of3A1 LEU 100 HA -0.18 0.25 0.99 -0.75 4.35 4.66 1of3A1 LEU 100 HB2 -0.14 -0.04 0.07 -0.04 1.64 1.50 1of3A1 LEU 100 HB3 -0.11 0.01 0.02 -0.04 1.64 1.51 1of3A1 LEU 100 HG -0.38 -0.01 -0.09 -0.04 1.64 1.13 1of3A1 LEU 100 HD13 -0.21 0.00 -0.07 -0.04 0.93 0.61 1of3A1 LEU 100 HD23 -0.54 0.01 -0.14 -0.04 0.89 0.17 1of3A1 ASN 101 H -0.03 0.51 0.33 -0.55 8.53 8.79 1of3A1 ASN 101 HA 0.00 -0.03 0.48 -0.75 4.76 4.46 1of3A1 ASN 101 HB2 -0.30 0.02 -0.49 -0.04 2.88 2.08 1of3A1 ASN 101 HB3 0.18 0.03 -0.13 -0.04 2.79 2.82 1of3A1 ASN 101 HD21 0.42 0.02 -0.05 -0.04 7.03 7.37 1of3A1 ASN 101 HD22 0.43 0.03 -0.14 -0.04 7.74 8.03 1of3A1 PRO 102 HA 0.14 -0.01 0.37 -0.51 4.44 4.42 1of3A1 PRO 102 HB2 0.06 0.10 -0.05 -0.04 2.28 2.35 1of3A1 PRO 102 HB3 0.08 0.00 0.09 -0.04 2.02 2.15 1of3A1 PRO 102 HG2 0.06 0.10 0.11 -0.04 2.03 2.25 1of3A1 PRO 102 HG3 0.08 0.00 0.08 -0.04 2.03 2.16 1of3A1 PRO 102 HD2 0.06 0.36 0.51 -0.04 3.68 4.57 1of3A1 PRO 102 HD3 0.09 0.06 0.17 -0.04 3.65 3.94 1of3A1 GLY 103 H 0.13 0.14 0.11 -0.55 8.43 8.27 1of3A1 GLY 103 HA2 0.09 0.03 0.30 -0.51 4.01 3.92 1of3A1 GLY 103 HA3 0.06 0.24 0.74 -0.51 4.01 4.54 1of3A1 TRP 104 H 0.18 -0.06 -0.06 -0.55 7.97 7.48 1of3A1 TRP 104 HA -0.06 0.03 0.21 -0.75 4.62 4.04 1of3A1 TRP 104 HB2 -0.04 -0.08 -0.03 -0.04 3.23 3.04 1of3A1 TRP 104 HB3 -0.03 0.07 0.12 -0.04 3.23 3.35 1of3A1 TRP 104 HD1 -0.01 -0.00 0.00 -0.04 7.22 7.17 1of3A1 TRP 104 HE1 0.05 0.00 -0.12 -0.04 10.20 10.09 1of3A1 TRP 104 HE3 -0.10 -0.08 -0.05 -0.04 7.59 7.31 1of3A1 TRP 104 HZ2 0.01 -0.00 -0.18 -0.04 7.44 7.23 1of3A1 TRP 104 HZ3 -0.23 -0.01 -0.11 -0.04 7.13 6.73 1of3A1 TRP 104 HH2 -0.10 0.05 -0.15 -0.04 7.19 6.94 1of3A1 VAL 105 H -0.18 0.66 -0.04 -0.55 8.24 8.13 1of3A1 VAL 105 HA -0.00 0.17 0.67 -0.75 4.13 4.22 1of3A1 VAL 105 HB -0.09 -0.10 0.13 -0.04 2.12 2.02 1of3A1 VAL 105 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.76 1of3A1 VAL 105 HG23 0.01 0.00 -0.13 -0.04 0.95 0.79 1of3A1 LYS 106 H 0.02 0.23 0.21 -0.55 8.42 8.33 1of3A1 LYS 106 HA -0.01 0.14 0.64 -0.75 4.32 4.35 1of3A1 LYS 106 HB2 0.09 -0.03 0.16 -0.04 1.87 2.05 1of3A1 LYS 106 HB3 0.23 0.03 0.03 -0.04 1.79 2.03 1of3A1 LYS 106 HG2 0.20 -0.02 -0.08 -0.04 1.46 1.52 1of3A1 LYS 106 HG3 0.18 0.11 0.09 -0.04 1.46 1.79 1of3A1 LYS 106 HD2 0.06 -0.02 0.01 -0.04 1.69 1.70 1of3A1 LYS 106 HD3 0.19 -0.01 -0.05 -0.04 1.68 1.77 1of3A1 LYS 106 HE2 0.47 -0.01 -0.04 -0.04 2.99 3.36 1of3A1 LYS 106 HE3 0.21 0.04 0.02 -0.04 2.99 3.22 1of3A1 ILE 107 H 0.03 0.74 0.38 -0.55 8.25 8.85 1of3A1 ILE 107 HA 0.06 0.15 0.92 -0.75 4.18 4.55 1of3A1 ILE 107 HB 0.02 0.03 -0.06 -0.04 1.89 1.84 1of3A1 ILE 107 HG12 -0.21 0.03 -0.29 -0.04 1.49 0.98 1of3A1 ILE 107 HG13 -0.08 -0.06 -0.16 -0.04 1.21 0.87 1of3A1 ILE 107 HG23 -0.12 0.03 -0.21 -0.04 0.93 0.58 1of3A1 ILE 107 HD13 -0.60 0.00 -0.25 -0.04 0.88 -0.02 1of3A1 GLY 108 H 0.09 0.18 0.16 -0.55 8.43 8.32 1of3A1 GLY 108 HA2 0.08 0.06 0.33 -0.51 4.01 3.97 1of3A1 GLY 108 HA3 0.10 0.05 0.37 -0.51 4.01 4.02 1of3A1 LEU 109 H 0.12 -0.00 -0.32 -0.55 8.37 7.61 1of3A1 LEU 109 HA 0.14 0.06 0.31 -0.75 4.35 4.10 1of3A1 LEU 109 HB2 0.06 -0.03 0.05 -0.04 1.64 1.67 1of3A1 LEU 109 HB3 0.06 0.02 -0.07 -0.04 1.64 1.61 1of3A1 LEU 109 HG 0.10 -0.02 -0.15 -0.04 1.64 1.54 1of3A1 LEU 109 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 1of3A1 LEU 109 HD23 -0.19 0.01 -0.05 -0.04 0.89 0.61 1of3A1 ASP 110 H 0.12 0.14 0.09 -0.55 8.40 8.20 1of3A1 ASP 110 HA 0.07 0.06 0.19 -0.75 4.63 4.20 1of3A1 ASP 110 HB2 0.07 0.06 -0.14 -0.04 2.71 2.66 1of3A1 ASP 110 HB3 0.07 -0.02 0.10 -0.04 2.70 2.81 1of3A1 ASN 112 HA 0.02 -0.04 0.31 -0.75 4.76 4.29 1of3A1 ASN 112 HB2 -0.02 0.10 0.10 -0.04 2.88 3.02 1of3A1 ASN 112 HB3 -0.03 -0.00 0.20 -0.04 2.79 2.92 1of3A1 ASN 112 HD21 -0.03 0.37 0.10 -0.04 7.03 7.42 1of3A1 ASN 112 HD22 -0.01 0.09 0.07 -0.04 7.74 7.86 1of3A1 ASN 113 H 0.03 0.13 -0.22 -0.55 8.53 7.92 1of3A1 ASN 113 HA 0.01 0.28 0.59 -0.75 4.76 4.88 1of3A1 ASN 113 HB2 0.04 -0.03 0.06 -0.04 2.88 2.91 1of3A1 ASN 113 HB3 0.03 -0.07 0.06 -0.04 2.79 2.77 1of3A1 ASN 113 HD21 0.07 -0.06 0.01 -0.04 7.03 7.00 1of3A1 ASN 113 HD22 0.05 -0.03 -0.00 -0.04 7.74 7.71 1of3A1 ALA 114 H 0.03 0.43 0.38 -0.55 8.40 8.70 1of3A1 ALA 114 HA 0.09 0.06 0.62 -0.75 4.34 4.35 1of3A1 ALA 114 HB3 0.27 0.04 -0.05 -0.04 1.41 1.63 1of3A1 ASN 115 H 0.08 0.16 0.15 -0.55 8.53 8.37 1of3A1 ASN 115 HA 0.07 0.23 0.91 -0.75 4.76 5.21 1of3A1 ASN 115 HB2 0.04 0.05 0.14 -0.04 2.88 3.07 1of3A1 ASN 115 HB3 0.05 -0.02 0.17 -0.04 2.79 2.95 1of3A1 ASN 115 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 1of3A1 ASN 115 HD22 0.03 0.03 0.03 -0.04 7.74 7.79 1of3A1 VAL 116 H 0.10 0.74 0.29 -0.55 8.24 8.82 1of3A1 VAL 116 HA 0.42 0.09 0.23 -0.75 4.13 4.12 1of3A1 VAL 116 HB 0.24 0.02 -0.08 -0.04 2.12 2.26 1of3A1 VAL 116 HG13 0.02 0.03 -0.31 -0.04 0.97 0.67 1of3A1 VAL 116 HG23 0.06 0.04 -0.28 -0.04 0.95 0.74 1of3A1 GLU 117 H 0.06 0.03 -0.16 -0.55 8.60 7.99 1of3A1 GLU 117 HA 0.03 0.17 0.38 -0.75 4.29 4.12 1of3A1 GLU 117 HB2 0.03 -0.07 0.06 -0.04 2.09 2.07 1of3A1 GLU 117 HB3 0.02 0.02 0.08 -0.04 1.99 2.06 1of3A1 GLU 117 HG2 0.03 0.20 0.10 -0.04 2.34 2.62 1of3A1 GLU 117 HG3 0.04 -0.16 0.16 -0.04 2.34 2.33 1of3A1 SER 118 H 0.03 0.17 -0.39 -0.55 8.46 7.73 1of3A1 SER 118 HA -0.01 0.23 0.92 -0.75 4.49 4.87 1of3A1 SER 118 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.06 1of3A1 SER 118 HB3 0.01 -0.02 0.04 -0.04 3.93 3.91 1of3A1 ALA 119 H -0.04 0.29 -0.27 -0.55 8.40 7.84 1of3A1 ALA 119 HA -0.14 0.01 0.54 -0.75 4.34 3.99 1of3A1 ALA 119 HB3 -0.50 0.08 0.09 -0.04 1.41 1.03 1of3A1 GLU 120 H -0.15 0.11 0.24 -0.55 8.60 8.25 1of3A1 GLU 120 HA -0.07 0.02 0.49 -0.75 4.29 3.98 1of3A1 GLU 120 HB2 -0.06 0.01 0.16 -0.04 2.09 2.15 1of3A1 GLU 120 HB3 -0.09 -0.01 0.13 -0.04 1.99 1.98 1of3A1 GLU 120 HG2 -0.05 0.03 -0.38 -0.04 2.34 1.90 1of3A1 GLU 120 HG3 -0.05 0.00 0.06 -0.04 2.34 2.30 1of3A1 ILE 121 H -0.06 0.10 0.24 -0.55 8.25 7.97 1of3A1 ILE 121 HA -0.04 0.40 1.04 -0.75 4.18 4.82 1of3A1 ILE 121 HB -0.05 -0.07 0.16 -0.04 1.89 1.88 1of3A1 ILE 121 HG12 -0.04 0.00 -0.05 -0.04 1.49 1.36 1of3A1 ILE 121 HG13 -0.05 0.17 -0.10 -0.04 1.21 1.19 1of3A1 ILE 121 HG23 -0.06 -0.03 -0.14 -0.04 0.93 0.66 1of3A1 ILE 121 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.78 1of3A1 ILE 122 H -0.04 0.65 0.38 -0.55 8.25 8.69 1of3A1 ILE 122 HA -0.18 0.11 0.74 -0.75 4.18 4.10 1of3A1 ILE 122 HB -0.09 0.03 -0.22 -0.04 1.89 1.57 1of3A1 ILE 122 HG12 -0.90 0.01 -0.13 -0.04 1.49 0.44 1of3A1 ILE 122 HG13 -0.31 -0.01 0.08 -0.04 1.21 0.93 1of3A1 ILE 122 HG23 -0.17 0.02 -0.22 -0.04 0.93 0.52 1of3A1 ILE 122 HD13 -0.08 -0.00 -0.09 -0.04 0.88 0.67 1of3A1 THR 123 H -0.36 0.19 0.14 -0.55 8.28 7.71 1of3A1 THR 123 HA -0.09 0.40 1.02 -0.75 4.39 4.96 1of3A1 THR 123 HB -0.17 -0.02 0.07 -0.04 4.32 4.16 1of3A1 THR 123 HG23 -0.06 -0.02 -0.25 -0.04 1.22 0.84 1of3A1 PHE 124 H 0.15 0.69 0.25 -0.55 8.34 8.88 1of3A1 PHE 124 HA -0.09 0.13 0.80 -0.75 4.62 4.70 1of3A1 PHE 124 HB2 -0.26 0.00 0.02 -0.04 3.15 2.87 1of3A1 PHE 124 HB3 -0.23 0.26 0.06 -0.04 3.06 3.12 1of3A1 PHE 124 HD2 -0.64 0.06 -0.04 -0.04 7.28 6.62 1of3A1 PHE 124 HE2 -0.88 0.06 -0.11 -0.04 7.38 6.41 1of3A1 PHE 124 HZ -0.42 0.07 -0.10 -0.04 7.32 6.83 1of3A1 GLY 125 H 0.08 0.18 0.11 -0.55 8.43 8.25 1of3A1 GLY 125 HA2 0.02 0.04 0.32 -0.51 4.01 3.88 1of3A1 GLY 125 HA3 0.03 0.07 0.35 -0.51 4.01 3.95 1of3A1 GLY 126 H 0.01 0.04 -0.32 -0.55 8.43 7.61 1of3A1 GLY 126 HA2 -0.01 -0.02 0.22 -0.51 4.01 3.69 1of3A1 GLY 126 HA3 -0.00 0.10 0.43 -0.51 4.01 4.03 1of3A1 LYS 127 H 0.06 0.43 -0.28 -0.55 8.42 8.07 1of3A1 LYS 127 HA -0.06 0.16 0.86 -0.75 4.32 4.52 1of3A1 LYS 127 HB2 0.10 0.10 -0.01 -0.04 1.87 2.02 1of3A1 LYS 127 HB3 -0.21 0.01 -0.05 -0.04 1.79 1.50 1of3A1 LYS 127 HG2 -0.05 -0.03 0.01 -0.04 1.46 1.35 1of3A1 LYS 127 HG3 -0.02 0.15 -0.24 -0.04 1.46 1.31 1of3A1 LYS 127 HD2 0.02 0.10 -0.10 -0.04 1.69 1.67 1of3A1 LYS 127 HD3 0.05 -0.05 -0.08 -0.04 1.68 1.56 1of3A1 LYS 127 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1of3A1 LYS 127 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 1of3A1 GLU 128 H -0.17 0.17 0.15 -0.55 8.60 8.21 1of3A1 GLU 128 HA -0.06 0.21 0.78 -0.75 4.29 4.46 1of3A1 GLU 128 HB2 -0.11 0.01 0.13 -0.04 2.09 2.08 1of3A1 GLU 128 HB3 -0.08 0.08 -0.02 -0.04 1.99 1.93 1of3A1 GLU 128 HG2 -0.06 0.00 -0.12 -0.04 2.34 2.12 1of3A1 GLU 128 HG3 -0.07 -0.05 -0.08 -0.04 2.34 2.10 1of3A1 TYR 129 H 0.07 0.70 0.42 -0.55 8.29 8.93 1of3A1 TYR 129 HA 0.05 0.11 0.76 -0.75 4.56 4.73 1of3A1 TYR 129 HB2 -0.03 -0.03 -0.09 -0.04 3.06 2.86 1of3A1 TYR 129 HB3 0.16 0.03 -0.19 -0.04 2.98 2.94 1of3A1 TYR 129 HD2 0.08 0.04 -0.32 -0.04 7.15 6.91 1of3A1 TYR 129 HE2 0.04 0.06 -0.14 -0.04 6.85 6.77 1of3A1 ARG 130 H 0.13 0.70 0.22 -0.55 8.46 8.96 1of3A1 ARG 130 HA -0.06 0.36 0.87 -0.75 4.34 4.75 1of3A1 ARG 130 HB2 0.19 -0.08 0.12 -0.04 1.90 2.09 1of3A1 ARG 130 HB3 -0.23 0.04 -0.01 -0.04 1.80 1.55 1of3A1 ARG 130 HG2 0.02 -0.12 -0.05 -0.04 1.67 1.48 1of3A1 ARG 130 HG3 0.06 -0.01 -0.03 -0.04 1.67 1.65 1of3A1 ARG 130 HD2 -0.07 0.10 0.03 -0.04 3.22 3.24 1of3A1 ARG 130 HD3 -0.05 0.01 -0.10 -0.04 3.22 3.04 1of3A1 ARG 131 H -0.20 0.68 0.17 -0.55 8.46 8.56 1of3A1 ARG 131 HA 0.25 0.22 0.77 -0.75 4.34 4.82 1of3A1 ARG 131 HB2 0.18 -0.05 -0.16 -0.04 1.90 1.82 1of3A1 ARG 131 HB3 -0.02 -0.00 0.00 -0.04 1.80 1.74 1of3A1 ARG 131 HG2 0.08 -0.04 -0.34 -0.04 1.67 1.34 1of3A1 ARG 131 HG3 0.29 0.01 -0.13 -0.04 1.67 1.80 1of3A1 ARG 131 HD2 0.20 -0.03 -0.14 -0.04 3.22 3.21 1of3A1 ARG 131 HD3 0.06 -0.01 -0.12 -0.04 3.22 3.10 1of3A1 PHE 132 H 0.17 0.65 0.26 -0.55 8.34 8.88 1of3A1 PHE 132 HA 0.03 0.14 0.83 -0.75 4.62 4.86 1of3A1 PHE 132 HB2 -0.02 -0.10 0.15 -0.04 3.15 3.14 1of3A1 PHE 132 HB3 -0.02 0.11 -0.00 -0.04 3.06 3.10 1of3A1 PHE 132 HD2 0.02 0.08 -0.18 -0.04 7.28 7.15 1of3A1 PHE 132 HE2 0.01 -0.02 -0.27 -0.04 7.38 7.06 1of3A1 PHE 132 HZ -0.01 -0.04 -0.13 -0.04 7.32 7.10 1of3A1 HIS 133 H 0.13 0.18 0.10 -0.55 8.41 8.27 1of3A1 HIS 133 HA -0.04 0.15 0.88 -0.75 4.63 4.87 1of3A1 HIS 133 HB2 0.00 -0.05 0.02 -0.04 3.26 3.19 1of3A1 HIS 133 HB3 -0.02 -0.01 0.11 -0.04 3.20 3.25 1of3A1 HIS 133 HD2 -0.03 -0.03 -0.22 -0.04 6.97 6.64 1of3A1 HIS 133 HE1 0.04 -0.04 -0.06 -0.04 7.75 7.64 1of3A1 VAL 134 H -0.69 0.69 0.40 -0.55 8.24 8.09 1of3A1 VAL 134 HA -0.26 0.21 0.93 -0.75 4.13 4.26 1of3A1 VAL 134 HB -1.42 -0.08 0.05 -0.04 2.12 0.64 1of3A1 VAL 134 HG13 -0.37 0.01 -0.22 -0.04 0.97 0.34 1of3A1 VAL 134 HG23 -0.29 0.03 -0.26 -0.04 0.95 0.39 1of3A1 ARG 135 H -0.15 0.33 0.17 -0.55 8.46 8.25 1of3A1 ARG 135 HA -0.15 0.30 0.94 -0.75 4.34 4.69 1of3A1 ARG 135 HB2 -0.03 -0.01 -0.03 -0.04 1.90 1.79 1of3A1 ARG 135 HB3 -0.03 -0.00 0.10 -0.04 1.80 1.82 1of3A1 ARG 135 HG2 -0.06 -0.03 -0.25 -0.04 1.67 1.29 1of3A1 ARG 135 HG3 -0.07 0.04 -0.02 -0.04 1.67 1.57 1of3A1 ARG 135 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.09 1of3A1 ARG 135 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.11 1of3A1 ILE 136 H 0.00 0.71 0.30 -0.55 8.25 8.71 1of3A1 ILE 136 HA 0.04 0.17 0.94 -0.75 4.18 4.57 1of3A1 ILE 136 HB 0.11 -0.07 -0.04 -0.04 1.89 1.85 1of3A1 ILE 136 HG12 0.03 0.14 -0.12 -0.04 1.49 1.49 1of3A1 ILE 136 HG13 -0.05 -0.09 -0.55 -0.04 1.21 0.48 1of3A1 ILE 136 HG23 0.13 -0.01 -0.30 -0.04 0.93 0.71 1of3A1 ILE 136 HD13 0.09 0.02 -0.27 -0.04 0.88 0.68 1of3A1 GLU 137 H 0.06 0.19 0.19 -0.55 8.60 8.49 1of3A1 GLU 137 HA -0.08 0.27 1.05 -0.75 4.29 4.78 1of3A1 GLU 137 HB2 0.01 -0.02 0.16 -0.04 2.09 2.19 1of3A1 GLU 137 HB3 -0.03 0.03 0.02 -0.04 1.99 1.96 1of3A1 GLU 137 HG2 -0.17 0.03 0.03 -0.04 2.34 2.19 1of3A1 GLU 137 HG3 -0.08 -0.03 -0.10 -0.04 2.34 2.09 1of3A1 PHE 138 H -0.36 0.79 0.35 -0.55 8.34 8.57 1of3A1 PHE 138 HA 0.01 0.06 0.63 -0.75 4.62 4.57 1of3A1 PHE 138 HB2 0.00 0.01 0.04 -0.04 3.15 3.16 1of3A1 PHE 138 HB3 0.00 -0.00 -0.24 -0.04 3.06 2.78 1of3A1 PHE 138 HD2 -0.01 0.13 -0.43 -0.04 7.28 6.93 1of3A1 PHE 138 HE2 -0.02 0.04 -0.37 -0.04 7.38 6.99 1of3A1 PHE 138 HZ -0.04 -0.07 -0.34 -0.04 7.32 6.83 1of3A1 ASP 139 H 0.18 0.10 0.12 -0.55 8.40 8.25 1of3A1 ASP 139 HA 0.00 0.04 0.71 -0.75 4.63 4.64 1of3A1 ASP 139 HB2 0.09 -0.01 0.05 -0.04 2.71 2.80 1of3A1 ASP 139 HB3 0.05 0.09 0.07 -0.04 2.70 2.87 1of3A1 ARG 140 H 0.00 0.02 0.16 -0.55 8.46 8.09 1of3A1 ARG 140 HA 0.08 0.26 0.55 -0.75 4.34 4.47 1of3A1 ARG 140 HB2 0.03 -0.13 0.16 -0.04 1.90 1.92 1of3A1 ARG 140 HB3 0.04 -0.00 -0.01 -0.04 1.80 1.79 1of3A1 ARG 140 HG2 0.02 0.16 -0.11 -0.04 1.67 1.71 1of3A1 ARG 140 HG3 0.00 -0.09 0.01 -0.04 1.67 1.55 1of3A1 ARG 140 HD2 0.02 -0.04 0.03 -0.04 3.22 3.19 1of3A1 ARG 140 HD3 0.02 0.03 0.08 -0.04 3.22 3.30 1of3A1 THR 141 H 0.12 0.29 0.23 -0.55 8.28 8.36 1of3A1 THR 141 HA 0.06 0.10 0.94 -0.75 4.39 4.73 1of3A1 THR 141 HB 0.08 -0.06 0.10 -0.04 4.32 4.40 1of3A1 THR 141 HG23 0.04 0.02 -0.09 -0.04 1.22 1.14 1of3A1 ALA 142 H 0.04 0.14 0.11 -0.55 8.40 8.15 1of3A1 ALA 142 HA 0.04 0.02 0.44 -0.75 4.34 4.08 1of3A1 ALA 142 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 1of3A1 GLY 143 H 0.04 0.13 0.19 -0.55 8.43 8.24 1of3A1 GLY 143 HA2 0.03 -0.02 0.32 -0.51 4.01 3.84 1of3A1 GLY 143 HA3 0.03 0.10 0.28 -0.51 4.01 3.91 1of3A1 VAL 144 H 0.04 0.25 -0.42 -0.55 8.24 7.56 1of3A1 VAL 144 HA 0.04 0.11 0.22 -0.75 4.13 3.74 1of3A1 VAL 144 HB 0.00 -0.08 -0.02 -0.04 2.12 1.98 1of3A1 VAL 144 HG13 0.01 0.07 -0.22 -0.04 0.97 0.79 1of3A1 VAL 144 HG23 0.05 0.05 -0.14 -0.04 0.95 0.87 1of3A1 LYS 145 H 0.06 0.70 0.58 -0.55 8.42 9.20 1of3A1 LYS 145 HA 0.06 0.19 0.96 -0.75 4.32 4.78 1of3A1 LYS 145 HB2 0.06 0.03 0.14 -0.04 1.87 2.06 1of3A1 LYS 145 HB3 0.05 -0.10 0.11 -0.04 1.79 1.81 1of3A1 LYS 145 HG2 0.04 0.21 -0.35 -0.04 1.46 1.32 1of3A1 LYS 145 HG3 0.03 -0.06 -0.01 -0.04 1.46 1.39 1of3A1 LYS 145 HD2 0.03 -0.09 0.08 -0.04 1.69 1.67 1of3A1 LYS 145 HD3 0.04 0.17 -0.01 -0.04 1.68 1.84 1of3A1 LYS 145 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 1of3A1 LYS 145 HE3 0.02 -0.02 0.03 -0.04 2.99 2.99 1of3A1 GLU 146 H 0.07 0.42 0.42 -0.55 8.60 8.96 1of3A1 GLU 146 HA 0.04 0.09 0.95 -0.75 4.29 4.61 1of3A1 GLU 146 HB2 -0.02 0.06 -0.12 -0.04 2.09 1.97 1of3A1 GLU 146 HB3 0.18 0.01 -0.21 -0.04 1.99 1.93 1of3A1 GLU 146 HG2 0.18 0.10 -0.09 -0.04 2.34 2.48 1of3A1 GLU 146 HG3 0.29 -0.02 -0.29 -0.04 2.34 2.28 1of3A1 LEU 147 H -0.08 0.64 0.34 -0.55 8.37 8.72 1of3A1 LEU 147 HA -0.08 0.29 1.03 -0.75 4.35 4.84 1of3A1 LEU 147 HB2 -0.01 -0.04 -0.07 -0.04 1.64 1.48 1of3A1 LEU 147 HB3 0.16 -0.02 0.08 -0.04 1.64 1.82 1of3A1 LEU 147 HG -0.08 0.05 -0.36 -0.04 1.64 1.21 1of3A1 LEU 147 HD13 -0.19 0.03 -0.09 -0.04 0.93 0.64 1of3A1 LEU 147 HD23 -0.03 -0.02 -0.18 -0.04 0.89 0.63 1of3A1 HIS 148 H -0.07 0.73 0.35 -0.55 8.41 8.87 1of3A1 HIS 148 HA -0.24 0.28 1.12 -0.75 4.63 5.04 1of3A1 HIS 148 HB2 -0.44 -0.10 -0.01 -0.04 3.26 2.68 1of3A1 HIS 148 HB3 -0.19 0.04 -0.16 -0.04 3.20 2.85 1of3A1 HIS 148 HD2 -0.27 0.05 -0.44 -0.04 6.97 6.26 1of3A1 HIS 148 HE1 0.50 0.03 -0.16 -0.04 7.75 8.07 1of3A1 ILE 149 H -0.09 0.78 0.33 -0.55 8.25 8.71 1of3A1 ILE 149 HA -0.27 0.23 0.99 -0.75 4.18 4.37 1of3A1 ILE 149 HB -0.19 -0.07 0.08 -0.04 1.89 1.67 1of3A1 ILE 149 HG12 -0.63 0.08 -0.11 -0.04 1.49 0.78 1of3A1 ILE 149 HG13 -0.11 -0.07 -0.33 -0.04 1.21 0.66 1of3A1 ILE 149 HG23 -0.62 0.02 -0.21 -0.04 0.93 0.08 1of3A1 ILE 149 HD13 -0.31 -0.01 -0.13 -0.04 0.88 0.39 1of3A1 GLY 150 H -0.38 0.60 0.09 -0.55 8.43 8.20 1of3A1 GLY 150 HA2 -0.04 0.18 0.90 -0.51 4.01 4.54 1of3A1 GLY 150 HA3 -0.27 -0.02 0.14 -0.51 4.01 3.35 1of3A1 VAL 151 H -0.04 0.67 0.27 -0.55 8.24 8.59 1of3A1 VAL 151 HA -0.07 0.10 0.74 -0.75 4.13 4.14 1of3A1 VAL 151 HB -0.10 -0.01 0.16 -0.04 2.12 2.13 1of3A1 VAL 151 HG13 -0.14 0.00 -0.17 -0.04 0.97 0.62 1of3A1 VAL 151 HG23 -0.09 0.01 -0.15 -0.04 0.95 0.68 1of3A1 VAL 152 H -0.19 0.18 -0.05 -0.55 8.24 7.63 1of3A1 VAL 152 HA -0.32 0.32 0.91 -0.75 4.13 4.28 1of3A1 VAL 152 HB -0.59 0.01 -0.07 -0.04 2.12 1.43 1of3A1 VAL 152 HG13 -1.40 0.00 -0.24 -0.04 0.97 -0.71 1of3A1 VAL 152 HG23 -0.65 -0.01 -0.36 -0.04 0.95 -0.12 1of3A1 GLY 153 H -0.21 0.74 0.33 -0.55 8.43 8.74 1of3A1 GLY 153 HA2 -0.16 0.22 0.88 -0.51 4.01 4.44 1of3A1 GLY 153 HA3 -0.13 0.02 0.38 -0.51 4.01 3.78 1of3A1 ASP 154 H -0.07 0.72 0.20 -0.55 8.40 8.71 1of3A1 ASP 154 HA -0.03 0.09 0.73 -0.75 4.63 4.66 1of3A1 ASP 154 HB2 -0.00 0.17 -0.13 -0.04 2.71 2.71 1of3A1 ASP 154 HB3 0.01 -0.06 0.03 -0.04 2.70 2.63 1of3A1 HIS 155 H -0.22 0.58 0.04 -0.55 8.41 8.26 1of3A1 HIS 155 HA -0.00 0.04 0.07 -0.75 4.63 3.99 1of3A1 HIS 155 HB2 0.01 0.05 -0.16 -0.04 3.26 3.12 1of3A1 HIS 155 HB3 0.01 0.04 0.18 -0.04 3.20 3.39 1of3A1 HIS 155 HD2 0.01 0.14 -0.08 -0.04 6.97 7.00 1of3A1 HIS 155 HE1 0.03 -0.06 -0.16 -0.04 7.75 7.52 1of3A1 LEU 156 H -0.02 0.02 -0.30 -0.55 8.37 7.52 1of3A1 LEU 156 HA 0.04 0.51 1.04 -0.75 4.35 5.19 1of3A1 LEU 156 HB2 -0.01 -0.03 -0.03 -0.04 1.64 1.52 1of3A1 LEU 156 HB3 -0.05 -0.18 0.10 -0.04 1.64 1.47 1of3A1 LEU 156 HG -0.01 -0.05 -0.21 -0.04 1.64 1.34 1of3A1 LEU 156 HD13 0.01 0.03 -0.22 -0.04 0.93 0.70 1of3A1 LEU 156 HD23 -0.14 -0.02 -0.17 -0.04 0.89 0.52 1of3A1 ARG 157 H 0.05 0.30 0.08 -0.55 8.46 8.34 1of3A1 ARG 157 HA 0.02 0.14 0.40 -0.75 4.34 4.14 1of3A1 ARG 157 HB2 0.02 0.07 0.01 -0.04 1.90 1.96 1of3A1 ARG 157 HB3 0.04 -0.01 0.14 -0.04 1.80 1.92 1of3A1 ARG 157 HG2 0.01 -0.07 -0.27 -0.04 1.67 1.30 1of3A1 ARG 157 HG3 -0.01 0.05 -0.08 -0.04 1.67 1.60 1of3A1 ARG 157 HD2 -0.01 -0.06 -0.04 -0.04 3.22 3.07 1of3A1 ARG 157 HD3 0.01 0.07 0.01 -0.04 3.22 3.26 1of3A1 TYR 158 H 0.04 0.57 0.23 -0.55 8.29 8.58 1of3A1 TYR 158 HA -0.02 0.08 0.65 -0.75 4.56 4.51 1of3A1 TYR 158 HB2 -0.02 0.10 -0.40 -0.04 3.06 2.70 1of3A1 TYR 158 HB3 -0.05 -0.04 -0.14 -0.04 2.98 2.71 1of3A1 TYR 158 HD2 -0.03 -0.02 -0.16 -0.04 7.15 6.90 1of3A1 TYR 158 HE2 -0.01 0.02 -0.36 -0.04 6.85 6.45 1of3A1 ASP 159 H -0.49 0.25 0.08 -0.55 8.40 7.69 1of3A1 ASP 159 HA -0.27 0.25 0.99 -0.75 4.63 4.84 1of3A1 ASP 159 HB2 -0.14 -0.04 -0.04 -0.04 2.71 2.45 1of3A1 ASP 159 HB3 -0.19 -0.01 0.16 -0.04 2.70 2.63 1of3A1 GLY 160 H -0.29 0.60 0.29 -0.55 8.43 8.48 1of3A1 GLY 160 HA2 -0.15 -0.01 0.38 -0.51 4.01 3.72 1of3A1 GLY 160 HA3 -0.34 0.12 0.50 -0.51 4.01 3.79 1of3A1 PRO 161 HA -0.12 0.30 0.73 -0.51 4.44 4.84 1of3A1 PRO 161 HB2 -0.62 0.00 -0.10 -0.04 2.28 1.52 1of3A1 PRO 161 HB3 -0.15 -0.01 -0.01 -0.04 2.02 1.81 1of3A1 PRO 161 HG2 0.29 0.01 0.06 -0.04 2.03 2.35 1of3A1 PRO 161 HG3 0.13 0.01 0.04 -0.04 2.03 2.18 1of3A1 PRO 161 HD2 0.16 0.12 0.22 -0.04 3.68 4.15 1of3A1 PRO 161 HD3 0.03 0.10 0.21 -0.04 3.65 3.95 1of3A1 ILE 162 H -0.28 0.70 0.47 -0.55 8.25 8.59 1of3A1 ILE 162 HA -0.10 0.23 0.77 -0.75 4.18 4.32 1of3A1 ILE 162 HB -0.12 -0.04 0.09 -0.04 1.89 1.79 1of3A1 ILE 162 HG12 -0.19 0.06 0.04 -0.04 1.49 1.35 1of3A1 ILE 162 HG13 0.11 0.02 -0.41 -0.04 1.21 0.90 1of3A1 ILE 162 HG23 -0.08 0.01 -0.12 -0.04 0.93 0.69 1of3A1 ILE 162 HD13 -0.11 -0.02 -0.12 -0.04 0.88 0.59 1of3A1 PHE 163 H 0.15 0.72 0.34 -0.55 8.34 9.00 1of3A1 PHE 163 HA -0.13 0.41 1.17 -0.75 4.62 5.31 1of3A1 PHE 163 HB2 0.11 -0.07 0.01 -0.04 3.15 3.16 1of3A1 PHE 163 HB3 -0.09 0.01 -0.13 -0.04 3.06 2.81 1of3A1 PHE 163 HD2 -0.02 0.11 -0.28 -0.04 7.28 7.04 1of3A1 PHE 163 HE2 0.07 0.01 -0.17 -0.04 7.38 7.25 1of3A1 PHE 163 HZ 0.04 0.00 -0.13 -0.04 7.32 7.19 1of3A1 ILE 164 H -0.23 0.60 0.37 -0.55 8.25 8.44 1of3A1 ILE 164 HA -0.13 0.38 1.04 -0.75 4.18 4.72 1of3A1 ILE 164 HB -0.45 -0.06 0.11 -0.04 1.89 1.45 1of3A1 ILE 164 HG12 -0.16 0.08 -0.04 -0.04 1.49 1.34 1of3A1 ILE 164 HG13 -0.18 -0.03 -0.37 -0.04 1.21 0.59 1of3A1 ILE 164 HG23 -0.22 -0.01 -0.13 -0.04 0.93 0.53 1of3A1 ILE 164 HD13 -0.25 -0.02 -0.12 -0.04 0.88 0.45 1of3A1 ASP 165 H -0.05 0.70 0.31 -0.55 8.40 8.81 1of3A1 ASP 165 HA 0.28 0.10 0.74 -0.75 4.63 5.00 1of3A1 ASP 165 HB2 0.06 -0.05 -0.36 -0.04 2.71 2.32 1of3A1 ASP 165 HB3 0.07 -0.03 -0.14 -0.04 2.70 2.56 1of3A1 ASN 166 H 0.24 0.20 0.22 -0.55 8.53 8.65 1of3A1 ASN 166 HA 0.12 0.04 0.34 -0.75 4.76 4.50 1of3A1 ASN 166 HB2 0.15 0.03 -0.09 -0.04 2.88 2.93 1of3A1 ASN 166 HB3 0.14 -0.01 0.05 -0.04 2.79 2.94 1of3A1 ASN 166 HD21 0.23 0.04 -0.09 -0.04 7.03 7.16 1of3A1 ASN 166 HD22 0.19 -0.00 -0.17 -0.04 7.74 7.72 1of3A1 VAL 167 H 0.14 0.31 0.07 -0.55 8.24 8.21 1of3A1 VAL 167 HA 0.20 0.30 0.83 -0.75 4.13 4.70 1of3A1 VAL 167 HB 0.26 -0.12 0.16 -0.04 2.12 2.37 1of3A1 VAL 167 HG13 0.24 0.00 -0.17 -0.04 0.97 1.00 1of3A1 VAL 167 HG23 0.24 -0.00 -0.12 -0.04 0.95 1.03 1of3A1 ARG 168 H 0.10 0.85 0.45 -0.55 8.46 9.30 1of3A1 ARG 168 HA -0.10 0.24 1.11 -0.75 4.34 4.84 1of3A1 ARG 168 HB2 0.14 -0.01 0.09 -0.04 1.90 2.08 1of3A1 ARG 168 HB3 -0.34 -0.04 -0.04 -0.04 1.80 1.35 1of3A1 ARG 168 HG2 -0.02 -0.04 -0.12 -0.04 1.67 1.45 1of3A1 ARG 168 HG3 0.07 0.01 -0.57 -0.04 1.67 1.14 1of3A1 ARG 168 HD2 0.21 0.03 -0.08 -0.04 3.22 3.34 1of3A1 ARG 168 HD3 0.15 -0.04 -0.09 -0.04 3.22 3.20 1of3A1 LEU 169 H -0.27 0.62 0.38 -0.55 8.37 8.55 1of3A1 LEU 169 HA -0.00 0.38 1.10 -0.75 4.35 5.07 1of3A1 LEU 169 HB2 -0.24 -0.11 0.10 -0.04 1.64 1.35 1of3A1 LEU 169 HB3 -0.10 0.01 -0.03 -0.04 1.64 1.48 1of3A1 LEU 169 HG -0.32 -0.01 -0.38 -0.04 1.64 0.89 1of3A1 LEU 169 HD13 -0.93 -0.02 -0.16 -0.04 0.93 -0.21 1of3A1 LEU 169 HD23 0.01 0.05 -0.05 -0.04 0.89 0.86 1of3A1 TYR 170 H 0.14 0.60 0.38 -0.55 8.29 8.85 1of3A1 TYR 170 HA 0.01 0.14 1.07 -0.75 4.56 5.02 1of3A1 TYR 170 HB2 -0.15 -0.04 -0.01 -0.04 3.06 2.81 1of3A1 TYR 170 HB3 0.04 0.00 -0.20 -0.04 2.98 2.78 1of3A1 TYR 170 HD2 -0.00 0.04 -0.44 -0.04 7.15 6.70 1of3A1 TYR 170 HE2 0.02 0.03 -0.19 -0.04 6.85 6.67 1of3A1 LYS 171 H 0.16 0.60 0.32 -0.55 8.42 8.94 1of3A1 LYS 171 HA 0.12 0.10 1.02 -0.75 4.32 4.81 1of3A1 LYS 171 HB2 0.05 0.12 0.08 -0.04 1.87 2.09 1of3A1 LYS 171 HB3 0.05 0.05 -0.12 -0.04 1.79 1.73 1of3A1 LYS 171 HG2 0.05 -0.04 0.00 -0.04 1.46 1.42 1of3A1 LYS 171 HG3 0.06 -0.05 -0.02 -0.04 1.46 1.41 1of3A1 LYS 171 HD2 0.03 0.05 -0.02 -0.04 1.69 1.71 1of3A1 LYS 171 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.59 1of3A1 LYS 171 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 1of3A1 LYS 171 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 1of3A1 ARG 172 H 0.15 0.19 0.17 -0.55 8.46 8.41 1of3A1 ARG 172 HA -0.38 0.20 0.60 -0.75 4.34 4.02 1of3A1 ARG 172 HB2 -0.06 0.05 0.14 -0.04 1.90 1.99 1of3A1 ARG 172 HB3 -0.05 0.00 0.14 -0.04 1.80 1.85 1of3A1 ARG 172 HG2 -0.15 -0.01 0.00 -0.04 1.67 1.48 1of3A1 ARG 172 HG3 -0.25 -0.16 0.03 -0.04 1.67 1.24 1of3A1 ARG 172 HD2 -1.10 0.11 0.06 -0.04 3.22 2.25 1of3A1 ARG 172 HD3 -0.32 0.02 0.03 -0.04 3.22 2.90 1of3A1 THR 173 H -0.18 0.67 0.15 -0.55 8.28 8.36 1of3A1 THR 173 HA -0.03 0.18 0.62 -0.75 4.39 4.41 1of3A1 THR 173 HB -0.04 -0.01 0.02 -0.04 4.32 4.24 1of3A1 THR 173 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08