============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 15 1.040 25.287 12.431 -57.254 -99.200 -91.000 TRP6 15 1.020 25.798 10.555 -58.630 -99.200 -91.000 TYR 32 0.840 51.353 13.997 -58.532 -99.200 -91.000 HIS 37 0.900 36.427 17.221 -72.159 -99.200 -91.000 HIS 42 0.900 26.935 21.982 -72.635 -99.200 -91.000 TYR 59 0.840 29.633 4.678 -71.138 -99.200 -91.000 HIS 60 0.900 32.503 6.255 -65.935 -99.200 -91.000 TRP 66 1.040 35.326 0.923 -65.093 -99.200 -91.000 TRP6 66 1.020 35.687 3.164 -65.818 -99.200 -91.000 TYR 71 0.840 35.403 11.217 -64.347 -99.200 -91.000 PHE 73 1.000 35.357 14.946 -54.476 -99.200 -91.000 TYR 82 0.840 26.025 17.691 -59.164 -99.200 -91.000 TRP 87 1.040 37.290 14.955 -50.029 -99.200 -91.000 TRP6 87 1.020 38.727 16.031 -51.566 -99.200 -91.000 HIS 93 0.900 41.166 9.808 -61.430 -99.200 -91.000 TRP 98 1.040 49.761 9.572 -63.884 -99.200 -91.000 TRP6 98 1.020 50.796 11.376 -62.794 -99.200 -91.000 PHE 107 1.000 36.022 21.788 -64.372 -99.200 -91.000 TYR 111 0.840 33.640 22.151 -70.186 -99.200 -91.000 TYR 141 0.840 45.935 21.907 -54.163 -99.200 -91.000 HIS 146 0.900 42.164 12.320 -68.725 -99.200 -91.000 TYR 160 0.840 46.444 21.641 -71.163 -99.200 -91.000 TRP 166 1.040 43.039 26.973 -62.121 -99.200 -91.000 TRP6 166 1.020 41.809 25.060 -61.497 -99.200 -91.000 HIS 168 0.900 48.060 25.370 -54.878 -99.200 -91.000 TYR 169 0.840 49.352 23.203 -65.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nnoB1 GLU 1 HA 0.01 -0.02 0.14 -0.75 4.29 3.67 3nnoB1 GLU 1 HB2 0.01 -0.02 0.11 -0.04 2.09 2.14 3nnoB1 GLU 1 HB3 0.01 -0.03 0.07 -0.04 1.99 1.99 3nnoB1 GLU 1 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 3nnoB1 GLU 1 HG3 0.00 -0.02 0.09 -0.04 2.34 2.37 3nnoB1 ASP 2 H 0.01 0.16 0.04 -0.55 8.40 8.07 3nnoB1 ASP 2 HA 0.01 0.12 0.79 -0.75 4.63 4.79 3nnoB1 ASP 2 HB2 0.01 -0.04 0.21 -0.04 2.71 2.84 3nnoB1 ASP 2 HB3 0.01 -0.04 0.01 -0.04 2.70 2.64 3nnoB1 PRO 3 HA 0.01 0.07 0.51 -0.51 4.44 4.52 3nnoB1 PRO 3 HB2 0.00 0.02 0.09 -0.04 2.28 2.36 3nnoB1 PRO 3 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 3nnoB1 PRO 3 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 3nnoB1 PRO 3 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 3nnoB1 PRO 3 HD2 0.00 0.11 0.22 -0.04 3.68 3.98 3nnoB1 PRO 3 HD3 0.00 0.15 0.05 -0.04 3.65 3.81 3nnoB1 PRO 4 HA 0.02 0.15 0.17 -0.51 4.44 4.28 3nnoB1 PRO 4 HB2 0.02 -0.29 0.27 -0.04 2.28 2.24 3nnoB1 PRO 4 HB3 0.02 0.07 0.14 -0.04 2.02 2.20 3nnoB1 PRO 4 HG2 0.01 -0.02 -0.00 -0.04 2.03 1.97 3nnoB1 PRO 4 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 3nnoB1 PRO 4 HD2 0.01 0.06 0.12 -0.04 3.68 3.82 3nnoB1 PRO 4 HD3 0.01 0.17 0.20 -0.04 3.65 3.99 3nnoB1 ALA 5 H 0.02 0.13 0.09 -0.55 8.40 8.09 3nnoB1 ALA 5 HA 0.06 0.19 0.92 -0.75 4.34 4.75 3nnoB1 ALA 5 HB3 0.08 0.02 0.02 -0.04 1.41 1.48 3nnoB1 CYS 6 H 0.02 0.21 0.09 -0.55 8.50 8.27 3nnoB1 CYS 6 HA -0.00 -0.02 0.40 -0.75 4.58 4.20 3nnoB1 CYS 6 HB2 -0.02 -0.00 0.02 -0.04 2.97 2.92 3nnoB1 CYS 6 HB3 -0.02 0.04 0.11 -0.04 2.97 3.06 3nnoB1 GLY 7 H -0.02 0.09 0.12 -0.55 8.43 8.08 3nnoB1 GLY 7 HA2 -0.04 -0.02 0.21 -0.51 4.01 3.65 3nnoB1 GLY 7 HA3 -0.03 0.11 0.30 -0.51 4.01 3.88 3nnoB1 SER 8 H -0.01 0.23 -0.26 -0.55 8.46 7.88 3nnoB1 SER 8 HA -0.01 0.02 0.33 -0.75 4.49 4.08 3nnoB1 SER 8 HB2 -0.04 0.08 -0.05 -0.04 3.95 3.90 3nnoB1 SER 8 HB3 -0.04 -0.03 0.12 -0.04 3.93 3.95 3nnoB1 ILE 9 H 0.01 0.17 -0.04 -0.55 8.25 7.84 3nnoB1 ILE 9 HA -0.06 0.21 0.73 -0.75 4.18 4.30 3nnoB1 ILE 9 HB 0.08 -0.05 0.01 -0.04 1.89 1.89 3nnoB1 ILE 9 HG12 -0.09 -0.01 -0.16 -0.04 1.49 1.19 3nnoB1 ILE 9 HG13 0.00 0.08 -0.24 -0.04 1.21 1.01 3nnoB1 ILE 9 HG23 0.15 -0.00 -0.19 -0.04 0.93 0.85 3nnoB1 ILE 9 HD13 0.08 -0.02 -0.10 -0.04 0.88 0.80 3nnoB1 VAL 10 H -0.14 0.89 0.43 -0.55 8.24 8.87 3nnoB1 VAL 10 HA 0.01 0.12 0.71 -0.75 4.13 4.21 3nnoB1 VAL 10 HB -0.12 -0.11 0.14 -0.04 2.12 1.99 3nnoB1 VAL 10 HG13 0.19 0.02 -0.08 -0.04 0.97 1.06 3nnoB1 VAL 10 HG23 -0.52 0.03 -0.05 -0.04 0.95 0.37 3nnoB1 PRO 11 HA 0.12 0.12 0.47 -0.51 4.44 4.63 3nnoB1 PRO 11 HB2 0.01 -0.19 -0.01 -0.04 2.28 2.06 3nnoB1 PRO 11 HB3 0.03 0.08 0.10 -0.04 2.02 2.20 3nnoB1 PRO 11 HG2 0.03 0.04 0.09 -0.04 2.03 2.16 3nnoB1 PRO 11 HG3 0.05 0.14 0.08 -0.04 2.03 2.26 3nnoB1 PRO 11 HD2 0.07 0.01 0.21 -0.04 3.68 3.93 3nnoB1 PRO 11 HD3 0.05 0.32 0.36 -0.04 3.65 4.34 3nnoB1 ARG 12 H 0.00 0.20 0.16 -0.55 8.46 8.27 3nnoB1 ARG 12 HA -0.77 0.15 0.39 -0.75 4.34 3.36 3nnoB1 ARG 12 HB2 -0.15 -0.08 0.15 -0.04 1.90 1.78 3nnoB1 ARG 12 HB3 -0.35 0.06 -0.00 -0.04 1.80 1.47 3nnoB1 ARG 12 HG2 0.02 0.15 0.03 -0.04 1.67 1.84 3nnoB1 ARG 12 HG3 0.02 -0.07 0.10 -0.04 1.67 1.68 3nnoB1 ARG 12 HD2 0.00 0.18 -0.00 -0.04 3.22 3.36 3nnoB1 ARG 12 HD3 -0.05 -0.06 0.03 -0.04 3.22 3.10 3nnoB1 ARG 13 H -0.15 0.11 -0.08 -0.55 8.46 7.79 3nnoB1 ARG 13 HA -0.21 0.07 0.40 -0.75 4.34 3.85 3nnoB1 ARG 13 HB2 -0.07 -0.02 0.08 -0.04 1.90 1.85 3nnoB1 ARG 13 HB3 -0.06 0.05 -0.02 -0.04 1.80 1.73 3nnoB1 ARG 13 HG2 -0.06 0.00 0.02 -0.04 1.67 1.59 3nnoB1 ARG 13 HG3 -0.12 0.03 0.02 -0.04 1.67 1.56 3nnoB1 ARG 13 HD2 -0.06 0.04 0.00 -0.04 3.22 3.16 3nnoB1 ARG 13 HD3 -0.07 -0.05 0.03 -0.04 3.22 3.09 3nnoB1 GLU 14 H -0.05 0.12 -0.40 -0.55 8.60 7.72 3nnoB1 GLU 14 HA 0.02 0.08 0.42 -0.75 4.29 4.05 3nnoB1 GLU 14 HB2 0.04 -0.05 0.08 -0.04 2.09 2.12 3nnoB1 GLU 14 HB3 0.12 0.08 0.05 -0.04 1.99 2.20 3nnoB1 GLU 14 HG2 0.11 -0.01 -0.03 -0.04 2.34 2.37 3nnoB1 GLU 14 HG3 0.05 -0.01 0.06 -0.04 2.34 2.40 3nnoB1 TRP 15 H -0.06 0.42 -0.13 -0.55 7.97 7.65 3nnoB1 TRP 15 HA 0.07 0.12 0.80 -0.75 4.62 4.87 3nnoB1 TRP 15 HB2 0.06 -0.02 0.19 -0.04 3.23 3.42 3nnoB1 TRP 15 HB3 0.23 -0.09 0.02 -0.04 3.23 3.36 3nnoB1 TRP 15 HD1 0.19 -0.02 -0.22 -0.04 7.22 7.14 3nnoB1 TRP 15 HE1 0.10 0.29 -0.05 -0.04 10.20 10.50 3nnoB1 TRP 15 HE3 0.01 0.04 -0.20 -0.04 7.59 7.40 3nnoB1 TRP 15 HZ2 0.03 0.16 0.06 -0.04 7.44 7.66 3nnoB1 TRP 15 HZ3 0.00 -0.02 -0.21 -0.04 7.13 6.86 3nnoB1 TRP 15 HH2 0.02 -0.07 -0.05 -0.04 7.19 7.06 3nnoB1 ARG 16 H -0.13 0.29 -0.55 -0.55 8.46 7.52 3nnoB1 ARG 16 HA -0.15 0.07 0.28 -0.75 4.34 3.78 3nnoB1 ARG 16 HB2 0.04 0.06 0.24 -0.04 1.90 2.21 3nnoB1 ARG 16 HB3 -0.02 -0.05 0.09 -0.04 1.80 1.78 3nnoB1 ARG 16 HG2 0.01 0.13 -0.17 -0.04 1.67 1.61 3nnoB1 ARG 16 HG3 0.08 -0.00 -0.44 -0.04 1.67 1.27 3nnoB1 ARG 16 HD2 0.03 -0.04 -0.05 -0.04 3.22 3.12 3nnoB1 ARG 16 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.14 3nnoB1 ALA 17 H -0.61 0.24 -0.09 -0.55 8.40 7.39 3nnoB1 ALA 17 HA -0.41 0.06 0.41 -0.75 4.34 3.64 3nnoB1 ALA 17 HB3 -1.40 -0.01 -0.05 -0.04 1.41 -0.09 3nnoB1 LEU 18 H -0.05 0.09 0.11 -0.55 8.37 7.98 3nnoB1 LEU 18 HA -0.05 0.01 0.47 -0.75 4.35 4.02 3nnoB1 LEU 18 HB2 0.02 -0.08 0.02 -0.04 1.64 1.56 3nnoB1 LEU 18 HB3 0.00 0.15 -0.13 -0.04 1.64 1.63 3nnoB1 LEU 18 HG 0.02 0.03 -0.02 -0.04 1.64 1.63 3nnoB1 LEU 18 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 3nnoB1 LEU 18 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 3nnoB1 ALA 19 H -0.04 0.04 0.12 -0.55 8.40 7.97 3nnoB1 ALA 19 HA -0.06 0.02 0.33 -0.75 4.34 3.88 3nnoB1 ALA 19 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 3nnoB1 SER 20 H -0.02 0.04 0.18 -0.55 8.46 8.11 3nnoB1 SER 20 HA 0.03 0.20 0.60 -0.75 4.49 4.56 3nnoB1 SER 20 HB2 0.01 0.01 0.12 -0.04 3.95 4.06 3nnoB1 SER 20 HB3 0.00 -0.02 0.15 -0.04 3.93 4.02 3nnoB1 GLU 21 H 0.03 0.77 0.30 -0.55 8.60 9.15 3nnoB1 GLU 21 HA 0.01 0.19 0.82 -0.75 4.29 4.56 3nnoB1 GLU 21 HB2 0.03 -0.03 0.15 -0.04 2.09 2.20 3nnoB1 GLU 21 HB3 0.01 -0.05 0.16 -0.04 1.99 2.08 3nnoB1 GLU 21 HG2 0.02 0.10 -0.36 -0.04 2.34 2.06 3nnoB1 GLU 21 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.26 3nnoB1 CYS 22 H 0.01 0.08 -0.10 -0.55 8.50 7.95 3nnoB1 CYS 22 HA 0.00 0.10 0.75 -0.75 4.58 4.68 3nnoB1 CYS 22 HB2 0.00 0.05 -0.05 -0.04 2.97 2.92 3nnoB1 CYS 22 HB3 -0.01 0.01 -0.00 -0.04 2.97 2.93 3nnoB1 ARG 23 H -0.01 -0.06 0.20 -0.55 8.46 8.04 3nnoB1 ARG 23 HA 0.00 0.22 0.82 -0.75 4.34 4.63 3nnoB1 ARG 23 HB2 -0.00 -0.02 0.01 -0.04 1.90 1.84 3nnoB1 ARG 23 HB3 0.00 -0.02 -0.06 -0.04 1.80 1.68 3nnoB1 ARG 23 HG2 0.00 -0.02 -0.06 -0.04 1.67 1.55 3nnoB1 ARG 23 HG3 0.00 0.13 -0.49 -0.04 1.67 1.27 3nnoB1 ARG 23 HD2 0.00 0.02 -0.07 -0.04 3.22 3.13 3nnoB1 ARG 23 HD3 0.00 -0.05 -0.06 -0.04 3.22 3.08 3nnoB1 GLU 24 H -0.01 -0.07 0.16 -0.55 8.60 8.13 3nnoB1 GLU 24 HA -0.00 0.04 0.60 -0.75 4.29 4.18 3nnoB1 GLU 24 HB2 -0.02 -0.01 0.15 -0.04 2.09 2.17 3nnoB1 GLU 24 HB3 -0.01 0.13 0.06 -0.04 1.99 2.13 3nnoB1 GLU 24 HG2 -0.01 0.01 0.07 -0.04 2.34 2.37 3nnoB1 GLU 24 HG3 -0.02 -0.07 0.09 -0.04 2.34 2.30 3nnoB1 ARG 25 H 0.01 0.07 0.24 -0.55 8.46 8.23 3nnoB1 ARG 25 HA 0.03 0.25 1.01 -0.75 4.34 4.87 3nnoB1 ARG 25 HB2 0.02 -0.07 0.12 -0.04 1.90 1.92 3nnoB1 ARG 25 HB3 0.04 0.07 0.16 -0.04 1.80 2.03 3nnoB1 ARG 25 HG2 0.03 0.03 -0.02 -0.04 1.67 1.67 3nnoB1 ARG 25 HG3 0.02 0.10 -0.16 -0.04 1.67 1.59 3nnoB1 ARG 25 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 3nnoB1 ARG 25 HD3 0.02 -0.04 0.03 -0.04 3.22 3.19 3nnoB1 LEU 26 H 0.06 0.57 0.30 -0.55 8.37 8.75 3nnoB1 LEU 26 HA 0.06 0.12 0.83 -0.75 4.35 4.61 3nnoB1 LEU 26 HB2 0.08 -0.06 -0.42 -0.04 1.64 1.21 3nnoB1 LEU 26 HB3 0.11 0.06 -0.10 -0.04 1.64 1.68 3nnoB1 LEU 26 HG 0.12 0.01 -0.17 -0.04 1.64 1.56 3nnoB1 LEU 26 HD13 0.09 -0.03 -0.02 -0.04 0.93 0.93 3nnoB1 LEU 26 HD23 0.16 0.08 -0.26 -0.04 0.89 0.83 3nnoB1 THR 27 H 0.06 0.23 0.10 -0.55 8.28 8.12 3nnoB1 THR 27 HA 0.04 0.05 0.53 -0.75 4.39 4.26 3nnoB1 THR 27 HB 0.03 -0.04 0.03 -0.04 4.32 4.30 3nnoB1 THR 27 HG23 0.04 0.02 0.13 -0.04 1.22 1.36 3nnoB1 ARG 28 H 0.05 0.16 0.23 -0.55 8.46 8.34 3nnoB1 ARG 28 HA 0.06 0.01 0.43 -0.75 4.34 4.09 3nnoB1 ARG 28 HB2 0.02 -0.03 0.06 -0.04 1.90 1.91 3nnoB1 ARG 28 HB3 0.02 0.10 0.10 -0.04 1.80 1.98 3nnoB1 ARG 28 HG2 0.09 0.06 -0.05 -0.04 1.67 1.73 3nnoB1 ARG 28 HG3 0.06 0.01 0.14 -0.04 1.67 1.83 3nnoB1 ARG 28 HD2 0.06 -0.04 -0.03 -0.04 3.22 3.17 3nnoB1 ARG 28 HD3 0.09 -0.07 -0.05 -0.04 3.22 3.15 3nnoB1 PRO 29 HA 0.02 0.12 0.23 -0.51 4.44 4.30 3nnoB1 PRO 29 HB2 0.01 -0.07 -0.29 -0.04 2.28 1.89 3nnoB1 PRO 29 HB3 -0.00 0.14 -0.15 -0.04 2.02 1.96 3nnoB1 PRO 29 HG2 0.02 -0.03 0.03 -0.04 2.03 2.00 3nnoB1 PRO 29 HG3 0.01 -0.02 0.04 -0.04 2.03 2.02 3nnoB1 PRO 29 HD2 0.02 0.03 -0.06 -0.04 3.68 3.63 3nnoB1 PRO 29 HD3 0.01 0.12 0.52 -0.04 3.65 4.25 3nnoB1 VAL 30 H 0.07 0.57 0.17 -0.55 8.24 8.49 3nnoB1 VAL 30 HA 0.10 0.17 0.67 -0.75 4.13 4.32 3nnoB1 VAL 30 HB 0.17 0.06 0.05 -0.04 2.12 2.35 3nnoB1 VAL 30 HG13 0.22 -0.07 -0.28 -0.04 0.97 0.79 3nnoB1 VAL 30 HG23 0.15 0.03 -0.20 -0.04 0.95 0.89 3nnoB1 ARG 31 H 0.10 0.18 0.21 -0.55 8.46 8.41 3nnoB1 ARG 31 HA 0.02 0.10 0.75 -0.75 4.34 4.45 3nnoB1 ARG 31 HB2 -0.08 0.02 0.06 -0.04 1.90 1.85 3nnoB1 ARG 31 HB3 -0.19 0.05 0.17 -0.04 1.80 1.79 3nnoB1 ARG 31 HG2 -0.65 -0.03 -0.18 -0.04 1.67 0.77 3nnoB1 ARG 31 HG3 -0.20 0.03 0.07 -0.04 1.67 1.52 3nnoB1 ARG 31 HD2 -0.23 -0.01 0.02 -0.04 3.22 2.96 3nnoB1 ARG 31 HD3 -1.48 0.01 -0.03 -0.04 3.22 1.68 3nnoB1 TYR 32 H 0.28 0.20 0.21 -0.55 8.29 8.43 3nnoB1 TYR 32 HA 0.25 0.42 1.04 -0.75 4.56 5.53 3nnoB1 TYR 32 HB2 0.33 0.26 0.24 -0.04 3.06 3.85 3nnoB1 TYR 32 HB3 0.34 -0.07 -0.01 -0.04 2.98 3.19 3nnoB1 TYR 32 HD2 0.24 0.15 0.05 -0.04 7.15 7.55 3nnoB1 TYR 32 HE2 0.14 -0.00 -0.02 -0.04 6.85 6.93 3nnoB1 VAL 33 H 0.39 0.54 0.33 -0.55 8.24 8.94 3nnoB1 VAL 33 HA 0.25 0.35 1.00 -0.75 4.13 4.97 3nnoB1 VAL 33 HB 0.32 -0.02 0.03 -0.04 2.12 2.41 3nnoB1 VAL 33 HG13 0.23 -0.03 -0.25 -0.04 0.97 0.88 3nnoB1 VAL 33 HG23 0.13 -0.00 -0.24 -0.04 0.95 0.80 3nnoB1 VAL 34 H 0.21 0.47 0.21 -0.55 8.24 8.58 3nnoB1 VAL 34 HA 0.10 0.31 0.86 -0.75 4.13 4.64 3nnoB1 VAL 34 HB 0.21 -0.11 -0.01 -0.04 2.12 2.17 3nnoB1 VAL 34 HG13 -0.01 0.00 -0.29 -0.04 0.97 0.63 3nnoB1 VAL 34 HG23 0.08 0.02 -0.19 -0.04 0.95 0.83 3nnoB1 VAL 35 H 0.08 0.47 0.32 -0.55 8.24 8.57 3nnoB1 VAL 35 HA 0.12 0.28 1.04 -0.75 4.13 4.81 3nnoB1 VAL 35 HB -0.01 0.04 0.16 -0.04 2.12 2.26 3nnoB1 VAL 35 HG13 -0.12 -0.03 -0.12 -0.04 0.97 0.66 3nnoB1 VAL 35 HG23 0.19 0.01 -0.13 -0.04 0.95 0.98 3nnoB1 SER 36 H 0.10 0.57 0.36 -0.55 8.46 8.95 3nnoB1 SER 36 HA 0.13 0.06 0.86 -0.75 4.49 4.79 3nnoB1 SER 36 HB2 0.22 0.03 0.12 -0.04 3.95 4.27 3nnoB1 SER 36 HB3 -0.09 0.05 -0.18 -0.04 3.93 3.66 3nnoB1 HIS 37 H 0.37 0.18 0.23 -0.55 8.41 8.65 3nnoB1 HIS 37 HA 0.14 0.17 0.56 -0.75 4.63 4.75 3nnoB1 HIS 37 HB2 0.30 0.13 0.23 -0.04 3.26 3.89 3nnoB1 HIS 37 HB3 0.22 0.14 0.12 -0.04 3.20 3.63 3nnoB1 HIS 37 HD2 0.12 0.03 0.03 -0.04 6.97 7.11 3nnoB1 HIS 37 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.62 3nnoB1 THR 38 H 0.07 0.52 0.37 -0.55 8.28 8.70 3nnoB1 THR 38 HA 0.09 0.13 0.48 -0.75 4.39 4.35 3nnoB1 THR 38 HB -0.02 -0.04 0.37 -0.04 4.32 4.60 3nnoB1 THR 38 HG23 -0.07 -0.16 -0.07 -0.04 1.22 0.88 3nnoB1 ALA 39 H -0.49 0.42 0.14 -0.55 8.40 7.92 3nnoB1 ALA 39 HA -0.51 -0.08 0.26 -0.75 4.34 3.27 3nnoB1 ALA 39 HB3 -0.20 0.05 0.09 -0.04 1.41 1.31 3nnoB1 GLY 40 H -0.15 -0.09 -0.37 -0.55 8.43 7.28 3nnoB1 GLY 40 HA2 -0.13 0.23 0.70 -0.51 4.01 4.31 3nnoB1 GLY 40 HA3 -0.12 0.02 0.26 -0.51 4.01 3.67 3nnoB1 SER 41 H -0.13 0.15 0.09 -0.55 8.46 8.02 3nnoB1 SER 41 HA -0.25 0.08 0.55 -0.75 4.49 4.12 3nnoB1 SER 41 HB2 -0.16 0.07 -0.01 -0.04 3.95 3.80 3nnoB1 SER 41 HB3 -0.24 0.03 0.13 -0.04 3.93 3.81 3nnoB1 HIS 42 H -0.89 0.11 0.17 -0.55 8.41 7.24 3nnoB1 HIS 42 HA -0.04 0.28 0.75 -0.75 4.63 4.87 3nnoB1 HIS 42 HB2 0.02 -0.05 0.17 -0.04 3.26 3.36 3nnoB1 HIS 42 HB3 -0.02 0.13 0.25 -0.04 3.20 3.52 3nnoB1 HIS 42 HD2 -0.17 -0.11 0.10 -0.04 6.97 6.75 3nnoB1 HIS 42 HE1 -0.02 0.03 -0.01 -0.04 7.75 7.71 3nnoB1 CYS 43 H 0.13 0.32 0.24 -0.55 8.50 8.64 3nnoB1 CYS 43 HA 0.02 0.12 0.60 -0.75 4.58 4.57 3nnoB1 CYS 43 HB2 -0.02 -0.15 -0.26 -0.04 2.97 2.50 3nnoB1 CYS 43 HB3 -0.05 0.22 -0.33 -0.04 2.97 2.77 3nnoB1 ASP 44 H 0.04 0.11 0.14 -0.55 8.40 8.13 3nnoB1 ASP 44 HA 0.06 0.09 0.70 -0.75 4.63 4.72 3nnoB1 ASP 44 HB2 0.05 0.12 0.08 -0.04 2.71 2.91 3nnoB1 ASP 44 HB3 0.08 0.00 -0.24 -0.04 2.70 2.50 3nnoB1 THR 45 H 0.03 -0.02 0.16 -0.55 8.28 7.90 3nnoB1 THR 45 HA 0.04 0.38 0.71 -0.75 4.39 4.76 3nnoB1 THR 45 HB 0.03 0.09 0.18 -0.04 4.32 4.58 3nnoB1 THR 45 HG23 0.03 0.04 -0.06 -0.04 1.22 1.18 3nnoB1 PRO 46 HA 0.15 0.05 0.42 -0.51 4.44 4.56 3nnoB1 PRO 46 HB2 0.07 0.06 0.04 -0.04 2.28 2.41 3nnoB1 PRO 46 HB3 0.10 0.10 0.06 -0.04 2.02 2.24 3nnoB1 PRO 46 HG2 0.04 0.12 0.08 -0.04 2.03 2.22 3nnoB1 PRO 46 HG3 0.05 0.11 0.04 -0.04 2.03 2.19 3nnoB1 PRO 46 HD2 0.04 0.11 0.23 -0.04 3.68 4.02 3nnoB1 PRO 46 HD3 0.04 0.22 0.17 -0.04 3.65 4.05 3nnoB1 ALA 47 H 0.05 0.13 -0.19 -0.55 8.40 7.85 3nnoB1 ALA 47 HA 0.06 0.17 0.39 -0.75 4.34 4.21 3nnoB1 ALA 47 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 3nnoB1 SER 48 H 0.02 0.02 -0.15 -0.55 8.46 7.80 3nnoB1 SER 48 HA -0.01 0.18 0.48 -0.75 4.49 4.38 3nnoB1 SER 48 HB2 -0.02 0.10 0.12 -0.04 3.95 4.11 3nnoB1 SER 48 HB3 -0.00 0.04 0.11 -0.04 3.93 4.04 3nnoB1 CYS 49 H -0.00 0.41 -0.29 -0.55 8.50 8.07 3nnoB1 CYS 49 HA -0.17 0.05 0.45 -0.75 4.58 4.15 3nnoB1 CYS 49 HB2 0.06 0.14 0.04 -0.04 2.97 3.18 3nnoB1 CYS 49 HB3 -0.30 0.03 -0.07 -0.04 2.97 2.59 3nnoB1 ALA 50 H -0.01 0.55 -0.02 -0.55 8.40 8.37 3nnoB1 ALA 50 HA -0.19 0.04 0.61 -0.75 4.34 4.04 3nnoB1 ALA 50 HB3 0.20 0.05 0.11 -0.04 1.41 1.73 3nnoB1 GLN 51 H -0.01 0.33 -0.19 -0.55 8.47 8.06 3nnoB1 GLN 51 HA 0.03 0.11 0.49 -0.75 4.36 4.24 3nnoB1 GLN 51 HB2 0.01 0.10 0.15 -0.04 2.15 2.36 3nnoB1 GLN 51 HB3 -0.03 0.09 0.10 -0.04 2.02 2.15 3nnoB1 GLN 51 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.34 3nnoB1 GLN 51 HG3 -0.02 -0.03 -0.09 -0.04 2.39 2.21 3nnoB1 GLN 51 HE21 0.03 0.05 0.03 -0.04 6.97 7.04 3nnoB1 GLN 51 HE22 0.01 -0.08 0.10 -0.04 7.69 7.68 3nnoB1 GLN 52 H -0.14 0.26 -0.35 -0.55 8.47 7.69 3nnoB1 GLN 52 HA -0.10 0.05 0.54 -0.75 4.36 4.09 3nnoB1 GLN 52 HB2 -0.13 0.13 0.08 -0.04 2.15 2.19 3nnoB1 GLN 52 HB3 -0.22 0.04 0.06 -0.04 2.02 1.86 3nnoB1 GLN 52 HG2 -0.11 0.06 -0.16 -0.04 2.40 2.15 3nnoB1 GLN 52 HG3 -0.14 -0.06 -0.09 -0.04 2.39 2.06 3nnoB1 GLN 52 HE21 -0.10 0.00 0.03 -0.04 6.97 6.86 3nnoB1 GLN 52 HE22 -0.11 -0.03 0.03 -0.04 7.69 7.54 3nnoB1 ALA 53 H -0.42 0.60 -0.01 -0.55 8.40 8.02 3nnoB1 ALA 53 HA -0.45 -0.05 0.39 -0.75 4.34 3.48 3nnoB1 ALA 53 HB3 -1.21 0.04 0.08 -0.04 1.41 0.28 3nnoB1 GLN 54 H -0.05 0.46 -0.41 -0.55 8.47 7.92 3nnoB1 GLN 54 HA 0.45 0.02 0.35 -0.75 4.36 4.42 3nnoB1 GLN 54 HB2 0.17 0.24 0.21 -0.04 2.15 2.72 3nnoB1 GLN 54 HB3 0.09 0.01 0.05 -0.04 2.02 2.13 3nnoB1 GLN 54 HG2 0.17 -0.13 0.07 -0.04 2.40 2.46 3nnoB1 GLN 54 HG3 0.36 0.18 0.02 -0.04 2.39 2.91 3nnoB1 GLN 54 HE21 0.06 -0.08 0.02 -0.04 6.97 6.92 3nnoB1 GLN 54 HE22 0.07 -0.04 0.04 -0.04 7.69 7.71 3nnoB1 ASN 55 H -0.03 0.37 -0.20 -0.55 8.53 8.12 3nnoB1 ASN 55 HA 0.02 0.02 0.39 -0.75 4.76 4.43 3nnoB1 ASN 55 HB2 -0.07 0.08 0.22 -0.04 2.88 3.07 3nnoB1 ASN 55 HB3 -0.04 -0.08 0.05 -0.04 2.79 2.67 3nnoB1 ASN 55 HD21 -0.04 -0.03 -0.02 -0.04 7.03 6.91 3nnoB1 ASN 55 HD22 -0.06 -0.08 0.02 -0.04 7.74 7.58 3nnoB1 VAL 56 H -0.09 0.51 -0.11 -0.55 8.24 8.00 3nnoB1 VAL 56 HA -0.04 0.06 0.47 -0.75 4.13 3.86 3nnoB1 VAL 56 HB -0.08 -0.01 0.08 -0.04 2.12 2.07 3nnoB1 VAL 56 HG13 -0.12 0.01 0.05 -0.04 0.97 0.87 3nnoB1 VAL 56 HG23 -0.18 -0.01 -0.09 -0.04 0.95 0.63 3nnoB1 GLN 57 H 0.00 0.61 -0.10 -0.55 8.47 8.44 3nnoB1 GLN 57 HA 0.05 -0.07 0.47 -0.75 4.36 4.06 3nnoB1 GLN 57 HB2 0.32 0.04 0.12 -0.04 2.15 2.59 3nnoB1 GLN 57 HB3 0.32 0.15 0.12 -0.04 2.02 2.56 3nnoB1 GLN 57 HG2 0.17 -0.03 -0.14 -0.04 2.40 2.37 3nnoB1 GLN 57 HG3 0.27 -0.23 0.05 -0.04 2.39 2.44 3nnoB1 GLN 57 HE21 -0.02 0.44 -0.06 -0.04 6.97 7.30 3nnoB1 GLN 57 HE22 0.13 -0.14 -0.06 -0.04 7.69 7.57 3nnoB1 SER 58 H 0.09 0.58 -0.14 -0.55 8.46 8.44 3nnoB1 SER 58 HA 0.06 -0.00 0.47 -0.75 4.49 4.26 3nnoB1 SER 58 HB2 0.06 0.01 0.13 -0.04 3.95 4.11 3nnoB1 SER 58 HB3 0.06 0.17 0.22 -0.04 3.93 4.34 3nnoB1 TYR 59 H 0.14 0.56 -0.11 -0.55 8.29 8.33 3nnoB1 TYR 59 HA -0.04 0.00 0.47 -0.75 4.56 4.24 3nnoB1 TYR 59 HB2 -0.04 0.03 0.15 -0.04 3.06 3.16 3nnoB1 TYR 59 HB3 -0.07 0.16 0.21 -0.04 2.98 3.24 3nnoB1 TYR 59 HD2 0.04 0.01 0.01 -0.04 7.15 7.17 3nnoB1 TYR 59 HE2 -0.04 0.01 -0.02 -0.04 6.85 6.76 3nnoB1 HIS 60 H 0.06 0.46 -0.20 -0.55 8.41 8.19 3nnoB1 HIS 60 HA -0.71 0.01 0.39 -0.75 4.63 3.56 3nnoB1 HIS 60 HB2 0.07 0.05 0.11 -0.04 3.26 3.46 3nnoB1 HIS 60 HB3 0.14 0.04 -0.06 -0.04 3.20 3.28 3nnoB1 HIS 60 HD2 -0.08 -0.04 -0.09 -0.04 6.97 6.71 3nnoB1 HIS 60 HE1 -0.07 -0.01 0.05 -0.04 7.75 7.68 3nnoB1 VAL 61 H 0.02 0.38 -0.30 -0.55 8.24 7.80 3nnoB1 VAL 61 HA 0.04 0.25 0.58 -0.75 4.13 4.24 3nnoB1 VAL 61 HB 0.05 -0.05 0.09 -0.04 2.12 2.16 3nnoB1 VAL 61 HG13 0.04 0.03 -0.17 -0.04 0.97 0.83 3nnoB1 VAL 61 HG23 0.13 0.03 -0.27 -0.04 0.95 0.80 3nnoB1 ARG 62 H -0.02 0.42 0.17 -0.55 8.46 8.47 3nnoB1 ARG 62 HA -0.03 0.07 0.40 -0.75 4.34 4.03 3nnoB1 ARG 62 HB2 -0.01 0.08 0.14 -0.04 1.90 2.06 3nnoB1 ARG 62 HB3 -0.02 -0.04 0.06 -0.04 1.80 1.76 3nnoB1 ARG 62 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 3nnoB1 ARG 62 HG3 0.01 -0.01 0.16 -0.04 1.67 1.79 3nnoB1 ARG 62 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 3nnoB1 ARG 62 HD3 0.00 0.00 0.02 -0.04 3.22 3.21 3nnoB1 ASN 63 H -0.20 0.31 -0.08 -0.55 8.53 8.01 3nnoB1 ASN 63 HA -0.13 0.18 0.76 -0.75 4.76 4.82 3nnoB1 ASN 63 HB2 -0.55 0.18 0.21 -0.04 2.88 2.69 3nnoB1 ASN 63 HB3 -0.22 -0.04 -0.02 -0.04 2.79 2.48 3nnoB1 ASN 63 HD21 0.14 -0.04 -0.01 -0.04 7.03 7.08 3nnoB1 ASN 63 HD22 0.36 -0.01 0.03 -0.04 7.74 8.07 3nnoB1 LEU 64 H -0.59 0.37 0.06 -0.55 8.37 7.66 3nnoB1 LEU 64 HA -0.41 0.07 0.59 -0.75 4.35 3.85 3nnoB1 LEU 64 HB2 -1.15 0.04 0.19 -0.04 1.64 0.68 3nnoB1 LEU 64 HB3 -1.66 -0.01 0.06 -0.04 1.64 -0.01 3nnoB1 LEU 64 HG -0.69 -0.01 0.06 -0.04 1.64 0.96 3nnoB1 LEU 64 HD13 -0.46 0.00 -0.05 -0.04 0.93 0.38 3nnoB1 LEU 64 HD23 -1.23 -0.02 -0.01 -0.04 0.89 -0.40 3nnoB1 GLY 65 H -0.23 0.10 -0.60 -0.55 8.43 7.16 3nnoB1 GLY 65 HA2 -0.04 0.24 0.27 -0.51 4.01 3.97 3nnoB1 GLY 65 HA3 -0.04 -0.03 0.34 -0.51 4.01 3.77 3nnoB1 TRP 66 H -0.08 0.47 0.02 -0.55 7.97 7.84 3nnoB1 TRP 66 HA -0.04 0.09 0.56 -0.75 4.62 4.47 3nnoB1 TRP 66 HB2 -0.04 0.06 -0.07 -0.04 3.23 3.14 3nnoB1 TRP 66 HB3 -0.04 -0.10 0.06 -0.04 3.23 3.10 3nnoB1 TRP 66 HD1 -0.07 0.09 -0.20 -0.04 7.22 7.00 3nnoB1 TRP 66 HE1 -0.10 -0.01 -0.01 -0.04 10.20 10.04 3nnoB1 TRP 66 HE3 -0.24 0.02 0.05 -0.04 7.59 7.37 3nnoB1 TRP 66 HZ2 -0.14 -0.03 -0.00 -0.04 7.44 7.23 3nnoB1 TRP 66 HZ3 -1.00 -0.13 0.11 -0.04 7.13 6.08 3nnoB1 TRP 66 HH2 -0.28 -0.03 0.02 -0.04 7.19 6.86 3nnoB1 CYS 67 H 0.14 0.12 0.09 -0.55 8.50 8.31 3nnoB1 CYS 67 HA 0.08 0.16 0.36 -0.75 4.58 4.43 3nnoB1 CYS 67 HB2 0.03 -0.09 -0.44 -0.04 2.97 2.43 3nnoB1 CYS 67 HB3 0.04 0.07 -0.00 -0.04 2.97 3.03 3nnoB1 ASP 68 H 0.21 0.24 -0.30 -0.55 8.40 8.00 3nnoB1 ASP 68 HA 0.14 0.08 0.12 -0.75 4.63 4.21 3nnoB1 ASP 68 HB2 0.06 0.04 -0.02 -0.04 2.71 2.76 3nnoB1 ASP 68 HB3 0.08 0.08 -0.20 -0.04 2.70 2.62 3nnoB1 VAL 69 H 0.22 0.13 0.02 -0.55 8.24 8.05 3nnoB1 VAL 69 HA 0.39 -0.01 0.45 -0.75 4.13 4.21 3nnoB1 VAL 69 HB 0.24 0.01 0.12 -0.04 2.12 2.44 3nnoB1 VAL 69 HG13 0.22 0.05 -0.03 -0.04 0.97 1.17 3nnoB1 VAL 69 HG23 0.09 -0.05 -0.11 -0.04 0.95 0.84 3nnoB1 GLY 70 H 0.98 0.09 0.15 -0.55 8.43 9.09 3nnoB1 GLY 70 HA2 -0.08 0.10 0.23 -0.51 4.01 3.76 3nnoB1 GLY 70 HA3 -0.06 0.13 0.37 -0.51 4.01 3.93 3nnoB1 TYR 71 H 0.02 -0.02 -0.43 -0.55 8.29 7.31 3nnoB1 TYR 71 HA -0.05 0.09 0.57 -0.75 4.56 4.42 3nnoB1 TYR 71 HB2 -0.02 -0.04 -0.17 -0.04 3.06 2.79 3nnoB1 TYR 71 HB3 -0.06 0.13 0.00 -0.04 2.98 3.00 3nnoB1 TYR 71 HD2 0.02 -0.00 -0.19 -0.04 7.15 6.94 3nnoB1 TYR 71 HE2 0.11 0.03 -0.10 -0.04 6.85 6.85 3nnoB1 ASN 72 H -0.13 0.27 0.31 -0.55 8.53 8.43 3nnoB1 ASN 72 HA -0.36 -0.00 0.84 -0.75 4.76 4.48 3nnoB1 ASN 72 HB2 -0.19 0.05 0.16 -0.04 2.88 2.86 3nnoB1 ASN 72 HB3 -0.65 0.09 0.02 -0.04 2.79 2.22 3nnoB1 ASN 72 HD21 0.01 0.06 -0.02 -0.04 7.03 7.04 3nnoB1 ASN 72 HD22 -0.15 0.46 0.01 -0.04 7.74 8.01 3nnoB1 PHE 73 H -0.04 0.43 0.24 -0.55 8.34 8.42 3nnoB1 PHE 73 HA -0.08 0.12 0.73 -0.75 4.62 4.64 3nnoB1 PHE 73 HB2 -0.18 -0.05 -0.10 -0.04 3.15 2.77 3nnoB1 PHE 73 HB3 -0.15 0.05 -0.06 -0.04 3.06 2.85 3nnoB1 PHE 73 HD2 -0.30 -0.01 -0.21 -0.04 7.28 6.72 3nnoB1 PHE 73 HE2 -1.04 0.04 -0.17 -0.04 7.38 6.16 3nnoB1 PHE 73 HZ -2.47 -0.03 -0.16 -0.04 7.32 4.61 3nnoB1 LEU 74 H 0.08 0.79 0.28 -0.55 8.37 8.97 3nnoB1 LEU 74 HA -0.12 0.22 1.03 -0.75 4.35 4.73 3nnoB1 LEU 74 HB2 -0.14 0.02 0.07 -0.04 1.64 1.55 3nnoB1 LEU 74 HB3 -0.17 -0.02 -0.02 -0.04 1.64 1.39 3nnoB1 LEU 74 HG -0.11 0.03 -0.16 -0.04 1.64 1.36 3nnoB1 LEU 74 HD13 -0.08 -0.01 -0.23 -0.04 0.93 0.56 3nnoB1 LEU 74 HD23 -0.15 -0.02 -0.07 -0.04 0.89 0.60 3nnoB1 ILE 75 H -0.19 0.68 0.38 -0.55 8.25 8.57 3nnoB1 ILE 75 HA -0.07 0.29 1.22 -0.75 4.18 4.86 3nnoB1 ILE 75 HB -0.80 -0.12 0.02 -0.04 1.89 0.95 3nnoB1 ILE 75 HG12 -0.35 -0.05 -0.28 -0.04 1.49 0.77 3nnoB1 ILE 75 HG13 -0.98 -0.00 -0.22 -0.04 1.21 -0.03 3nnoB1 ILE 75 HG23 -0.26 0.08 -0.07 -0.04 0.93 0.65 3nnoB1 ILE 75 HD13 -0.19 0.02 -0.28 -0.04 0.88 0.39 3nnoB1 GLY 76 H 0.08 0.67 0.34 -0.55 8.43 8.97 3nnoB1 GLY 76 HA2 0.02 0.15 0.88 -0.51 4.01 4.55 3nnoB1 GLY 76 HA3 0.12 -0.03 0.36 -0.51 4.01 3.94 3nnoB1 GLU 77 H 0.08 0.33 0.34 -0.55 8.60 8.80 3nnoB1 GLU 77 HA 0.07 0.11 0.76 -0.75 4.29 4.48 3nnoB1 GLU 77 HB2 0.10 0.31 0.29 -0.04 2.09 2.75 3nnoB1 GLU 77 HB3 0.08 -0.00 0.20 -0.04 1.99 2.23 3nnoB1 GLU 77 HG2 0.15 -0.02 0.15 -0.04 2.34 2.57 3nnoB1 GLU 77 HG3 0.22 0.05 0.14 -0.04 2.34 2.71 3nnoB1 ASP 78 H 0.07 0.04 -0.20 -0.55 8.40 7.76 3nnoB1 ASP 78 HA 0.05 0.25 0.46 -0.75 4.63 4.63 3nnoB1 ASP 78 HB2 0.07 0.06 -0.22 -0.04 2.71 2.57 3nnoB1 ASP 78 HB3 0.07 -0.13 -0.45 -0.04 2.70 2.16 3nnoB1 GLY 79 H 0.04 0.11 -0.92 -0.55 8.43 7.11 3nnoB1 GLY 79 HA2 0.00 0.09 -0.00 -0.51 4.01 3.58 3nnoB1 GLY 79 HA3 0.01 0.02 0.15 -0.51 4.01 3.68 3nnoB1 LEU 80 H 0.04 -0.11 -0.22 -0.55 8.37 7.53 3nnoB1 LEU 80 HA -0.09 0.33 0.90 -0.75 4.35 4.73 3nnoB1 LEU 80 HB2 -0.11 -0.18 -0.12 -0.04 1.64 1.19 3nnoB1 LEU 80 HB3 -0.35 0.10 -0.00 -0.04 1.64 1.35 3nnoB1 LEU 80 HG -0.01 0.04 -0.31 -0.04 1.64 1.32 3nnoB1 LEU 80 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.76 3nnoB1 LEU 80 HD23 -0.06 0.06 -0.02 -0.04 0.89 0.84 3nnoB1 VAL 81 H -0.20 0.45 0.23 -0.55 8.24 8.17 3nnoB1 VAL 81 HA -0.09 0.17 1.03 -0.75 4.13 4.48 3nnoB1 VAL 81 HB -0.12 0.15 0.11 -0.04 2.12 2.21 3nnoB1 VAL 81 HG13 -0.12 -0.03 -0.27 -0.04 0.97 0.51 3nnoB1 VAL 81 HG23 -0.13 -0.01 -0.16 -0.04 0.95 0.60 3nnoB1 TYR 82 H 0.11 0.93 0.36 -0.55 8.29 9.14 3nnoB1 TYR 82 HA 0.02 0.11 0.87 -0.75 4.56 4.81 3nnoB1 TYR 82 HB2 -0.31 -0.06 0.12 -0.04 3.06 2.77 3nnoB1 TYR 82 HB3 -0.69 0.10 -0.03 -0.04 2.98 2.32 3nnoB1 TYR 82 HD2 -0.22 0.11 -0.09 -0.04 7.15 6.91 3nnoB1 TYR 82 HE2 -0.02 -0.06 -0.12 -0.04 6.85 6.61 3nnoB1 GLU 83 H 0.27 0.59 0.25 -0.55 8.60 9.16 3nnoB1 GLU 83 HA 0.24 -0.01 0.53 -0.75 4.29 4.30 3nnoB1 GLU 83 HB2 0.21 -0.02 0.04 -0.04 2.09 2.29 3nnoB1 GLU 83 HB3 0.33 -0.05 0.21 -0.04 1.99 2.45 3nnoB1 GLU 83 HG2 0.10 0.29 -0.27 -0.04 2.34 2.42 3nnoB1 GLU 83 HG3 0.02 -0.05 -0.04 -0.04 2.34 2.23 3nnoB1 GLY 84 H -0.25 0.34 0.23 -0.55 8.43 8.21 3nnoB1 GLY 84 HA2 0.29 0.10 0.73 -0.51 4.01 4.62 3nnoB1 GLY 84 HA3 0.00 0.01 0.19 -0.51 4.01 3.71 3nnoB1 ARG 85 H -0.11 0.68 0.34 -0.55 8.46 8.81 3nnoB1 ARG 85 HA -0.04 0.02 0.51 -0.75 4.34 4.07 3nnoB1 ARG 85 HB2 -0.12 -0.07 -0.07 -0.04 1.90 1.61 3nnoB1 ARG 85 HB3 -0.06 0.09 -0.07 -0.04 1.80 1.72 3nnoB1 ARG 85 HG2 0.01 -0.15 -0.10 -0.04 1.67 1.39 3nnoB1 ARG 85 HG3 0.01 0.25 -0.13 -0.04 1.67 1.76 3nnoB1 ARG 85 HD2 -0.03 -0.01 -0.20 -0.04 3.22 2.94 3nnoB1 ARG 85 HD3 -0.02 -0.03 -0.17 -0.04 3.22 2.96 3nnoB1 GLY 86 H -0.73 0.32 0.12 -0.55 8.43 7.59 3nnoB1 GLY 86 HA2 -1.13 0.02 0.25 -0.51 4.01 2.63 3nnoB1 GLY 86 HA3 -0.26 0.06 0.36 -0.51 4.01 3.66 3nnoB1 TRP 87 H 0.10 0.13 0.14 -0.55 7.97 7.79 3nnoB1 TRP 87 HA 0.18 0.09 0.21 -0.75 4.62 4.34 3nnoB1 TRP 87 HB2 0.11 -0.01 0.09 -0.04 3.23 3.37 3nnoB1 TRP 87 HB3 0.10 0.06 0.01 -0.04 3.23 3.36 3nnoB1 TRP 87 HD1 0.15 0.01 0.01 -0.04 7.22 7.34 3nnoB1 TRP 87 HE1 -0.00 0.02 -0.10 -0.04 10.20 10.08 3nnoB1 TRP 87 HE3 0.16 0.07 -0.06 -0.04 7.59 7.73 3nnoB1 TRP 87 HZ2 -0.34 0.10 -0.16 -0.04 7.44 7.01 3nnoB1 TRP 87 HZ3 0.05 0.01 -0.15 -0.04 7.13 7.00 3nnoB1 TRP 87 HH2 -0.20 0.02 -0.17 -0.04 7.19 6.80 3nnoB1 ASN 88 H 0.14 0.02 -0.17 -0.55 8.53 7.98 3nnoB1 ASN 88 HA 0.15 0.25 0.67 -0.75 4.76 5.07 3nnoB1 ASN 88 HB2 0.09 0.01 0.03 -0.04 2.88 2.97 3nnoB1 ASN 88 HB3 0.08 0.00 0.04 -0.04 2.79 2.87 3nnoB1 ASN 88 HD21 0.13 0.02 -0.01 -0.04 7.03 7.12 3nnoB1 ASN 88 HD22 0.11 0.01 0.01 -0.04 7.74 7.82 3nnoB1 ILE 89 H 0.02 0.18 -0.23 -0.55 8.25 7.67 3nnoB1 ILE 89 HA 0.03 0.19 0.87 -0.75 4.18 4.51 3nnoB1 ILE 89 HB -0.02 0.09 0.05 -0.04 1.89 1.97 3nnoB1 ILE 89 HG12 0.02 -0.10 -0.10 -0.04 1.49 1.27 3nnoB1 ILE 89 HG13 0.01 -0.01 -0.11 -0.04 1.21 1.06 3nnoB1 ILE 89 HG23 -0.01 0.07 -0.22 -0.04 0.93 0.74 3nnoB1 ILE 89 HD13 0.02 0.04 -0.29 -0.04 0.88 0.61 3nnoB1 LYS 90 H 0.02 0.26 -0.10 -0.55 8.42 8.05 3nnoB1 LYS 90 HA 0.06 0.04 0.27 -0.75 4.32 3.93 3nnoB1 LYS 90 HB2 0.02 0.11 -0.17 -0.04 1.87 1.79 3nnoB1 LYS 90 HB3 -0.01 -0.08 -0.05 -0.04 1.79 1.61 3nnoB1 LYS 90 HG2 -0.03 0.20 -0.27 -0.04 1.46 1.33 3nnoB1 LYS 90 HG3 0.02 0.12 -0.22 -0.04 1.46 1.34 3nnoB1 LYS 90 HD2 -0.01 -0.02 -0.11 -0.04 1.69 1.52 3nnoB1 LYS 90 HD3 -0.02 -0.05 -0.07 -0.04 1.68 1.49 3nnoB1 LYS 90 HE2 -0.09 0.07 -0.09 -0.04 2.99 2.85 3nnoB1 LYS 90 HE3 -0.06 -0.10 -0.16 -0.04 2.99 2.63 3nnoB1 GLY 91 H 0.11 0.16 0.16 -0.55 8.43 8.31 3nnoB1 GLY 91 HA2 0.01 0.20 0.46 -0.51 4.01 4.17 3nnoB1 GLY 91 HA3 0.24 -0.12 0.37 -0.51 4.01 3.99 3nnoB1 ALA 92 H 0.03 0.72 0.12 -0.55 8.40 8.73 3nnoB1 ALA 92 HA -0.35 0.02 0.55 -0.75 4.34 3.81 3nnoB1 ALA 92 HB3 -0.81 0.02 0.06 -0.04 1.41 0.64 3nnoB1 HIS 93 H -0.53 -0.06 0.06 -0.55 8.41 7.34 3nnoB1 HIS 93 HA -0.11 0.24 0.92 -0.75 4.63 4.92 3nnoB1 HIS 93 HB2 0.08 -0.00 -0.12 -0.04 3.26 3.18 3nnoB1 HIS 93 HB3 -0.00 0.03 -0.30 -0.04 3.20 2.89 3nnoB1 HIS 93 HD2 0.01 0.01 -0.27 -0.04 6.97 6.68 3nnoB1 HIS 93 HE1 0.06 0.23 -0.06 -0.04 7.75 7.94 3nnoB1 ALA 94 H -0.42 -0.09 0.05 -0.55 8.40 7.40 3nnoB1 ALA 94 HA 0.08 0.22 0.73 -0.75 4.34 4.61 3nnoB1 ALA 94 HB3 -0.06 0.03 -0.17 -0.04 1.41 1.17 3nnoB1 GLY 95 H -0.08 0.03 -0.07 -0.55 8.43 7.76 3nnoB1 GLY 95 HA2 -0.03 0.08 0.33 -0.51 4.01 3.88 3nnoB1 GLY 95 HA3 0.06 0.16 0.41 -0.51 4.01 4.12 3nnoB1 PRO 96 HA -0.04 0.08 0.19 -0.51 4.44 4.16 3nnoB1 PRO 96 HB2 -0.03 0.09 0.00 -0.04 2.28 2.30 3nnoB1 PRO 96 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 3nnoB1 PRO 96 HG2 0.01 0.05 0.12 -0.04 2.03 2.16 3nnoB1 PRO 96 HG3 0.00 0.07 0.10 -0.04 2.03 2.17 3nnoB1 PRO 96 HD2 0.05 0.18 0.17 -0.04 3.68 4.04 3nnoB1 PRO 96 HD3 0.01 0.12 0.23 -0.04 3.65 3.97 3nnoB1 THR 97 H 0.03 0.13 -0.02 -0.55 8.28 7.87 3nnoB1 THR 97 HA -0.19 0.07 0.47 -0.75 4.39 3.98 3nnoB1 THR 97 HB 0.02 0.08 0.01 -0.04 4.32 4.39 3nnoB1 THR 97 HG23 -0.66 0.01 -0.02 -0.04 1.22 0.50 3nnoB1 TRP 98 H 0.15 0.25 -0.37 -0.55 7.97 7.45 3nnoB1 TRP 98 HA -0.06 0.22 0.63 -0.75 4.62 4.65 3nnoB1 TRP 98 HB2 -0.08 0.19 -0.09 -0.04 3.23 3.20 3nnoB1 TRP 98 HB3 -0.05 -0.07 -0.13 -0.04 3.23 2.93 3nnoB1 TRP 98 HD1 -0.04 0.02 -0.05 -0.04 7.22 7.11 3nnoB1 TRP 98 HE1 -0.05 0.05 0.01 -0.04 10.20 10.17 3nnoB1 TRP 98 HE3 -0.25 -0.04 -0.11 -0.04 7.59 7.16 3nnoB1 TRP 98 HZ2 -0.10 0.01 -0.01 -0.04 7.44 7.31 3nnoB1 TRP 98 HZ3 -1.60 0.00 -0.06 -0.04 7.13 5.43 3nnoB1 TRP 98 HH2 -0.32 0.02 -0.04 -0.04 7.19 6.80 3nnoB1 ASN 99 H 0.01 0.48 -0.02 -0.55 8.53 8.45 3nnoB1 ASN 99 HA -0.15 -0.06 0.35 -0.75 4.76 4.14 3nnoB1 ASN 99 HB2 -0.09 0.07 -0.02 -0.04 2.88 2.79 3nnoB1 ASN 99 HB3 -0.11 0.19 -0.08 -0.04 2.79 2.75 3nnoB1 ASN 99 HD21 -0.24 -0.28 -0.03 -0.04 7.03 6.44 3nnoB1 ASN 99 HD22 -0.18 0.14 -0.13 -0.04 7.74 7.54 3nnoB1 PRO 100 HA 0.04 0.12 0.40 -0.51 4.44 4.48 3nnoB1 PRO 100 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 3nnoB1 PRO 100 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 3nnoB1 PRO 100 HG2 -0.05 0.07 -0.09 -0.04 2.03 1.92 3nnoB1 PRO 100 HG3 -0.05 0.03 0.02 -0.04 2.03 1.99 3nnoB1 PRO 100 HD2 -0.04 0.10 -0.52 -0.04 3.68 3.17 3nnoB1 PRO 100 HD3 -0.04 0.09 -0.00 -0.04 3.65 3.65 3nnoB1 ILE 101 H 0.10 0.31 -0.62 -0.55 8.25 7.49 3nnoB1 ILE 101 HA 0.14 0.19 0.88 -0.75 4.18 4.63 3nnoB1 ILE 101 HB 0.23 -0.08 0.22 -0.04 1.89 2.22 3nnoB1 ILE 101 HG12 -0.14 0.09 0.01 -0.04 1.49 1.41 3nnoB1 ILE 101 HG13 0.06 0.12 -0.01 -0.04 1.21 1.33 3nnoB1 ILE 101 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 3nnoB1 ILE 101 HD13 -0.47 -0.02 0.03 -0.04 0.88 0.37 3nnoB1 SER 102 H 0.22 0.34 -0.09 -0.55 8.46 8.38 3nnoB1 SER 102 HA 0.36 0.19 0.91 -0.75 4.49 5.20 3nnoB1 SER 102 HB2 0.36 0.36 -0.14 -0.04 3.95 4.49 3nnoB1 SER 102 HB3 0.49 -0.15 -0.40 -0.04 3.93 3.83 3nnoB1 ILE 103 H 0.27 0.59 0.28 -0.55 8.25 8.83 3nnoB1 ILE 103 HA 0.13 0.13 0.70 -0.75 4.18 4.39 3nnoB1 ILE 103 HB 0.29 0.09 0.12 -0.04 1.89 2.35 3nnoB1 ILE 103 HG12 0.64 -0.01 -0.09 -0.04 1.49 1.99 3nnoB1 ILE 103 HG13 0.12 -0.05 -0.04 -0.04 1.21 1.20 3nnoB1 ILE 103 HG23 0.17 -0.04 -0.27 -0.04 0.93 0.74 3nnoB1 ILE 103 HD13 0.29 0.07 -0.06 -0.04 0.88 1.15 3nnoB1 GLY 104 H -0.27 0.15 0.10 -0.55 8.43 7.87 3nnoB1 GLY 104 HA2 -0.11 0.36 0.93 -0.51 4.01 4.68 3nnoB1 GLY 104 HA3 -1.12 -0.05 0.29 -0.51 4.01 2.62 3nnoB1 ILE 105 H 0.04 0.66 0.24 -0.55 8.25 8.64 3nnoB1 ILE 105 HA 0.02 0.24 1.05 -0.75 4.18 4.73 3nnoB1 ILE 105 HB 0.02 -0.02 -0.14 -0.04 1.89 1.71 3nnoB1 ILE 105 HG12 0.15 0.12 -0.03 -0.04 1.49 1.69 3nnoB1 ILE 105 HG13 0.21 -0.10 -0.06 -0.04 1.21 1.22 3nnoB1 ILE 105 HG23 0.12 -0.00 -0.26 -0.04 0.93 0.74 3nnoB1 ILE 105 HD13 0.20 0.00 -0.15 -0.04 0.88 0.89 3nnoB1 SER 106 H -0.16 0.59 0.30 -0.55 8.46 8.64 3nnoB1 SER 106 HA 0.01 0.20 1.00 -0.75 4.49 4.94 3nnoB1 SER 106 HB2 -1.20 0.02 -0.27 -0.04 3.95 2.45 3nnoB1 SER 106 HB3 -0.93 -0.00 -0.01 -0.04 3.93 2.94 3nnoB1 PHE 107 H 0.44 0.55 0.26 -0.55 8.34 9.04 3nnoB1 PHE 107 HA 0.02 0.16 0.87 -0.75 4.62 4.92 3nnoB1 PHE 107 HB2 0.11 0.03 0.22 -0.04 3.15 3.46 3nnoB1 PHE 107 HB3 0.06 0.00 -0.06 -0.04 3.06 3.03 3nnoB1 PHE 107 HD2 -0.13 -0.01 -0.05 -0.04 7.28 7.05 3nnoB1 PHE 107 HE2 0.02 -0.01 -0.19 -0.04 7.38 7.16 3nnoB1 PHE 107 HZ 0.20 0.02 -0.12 -0.04 7.32 7.38 3nnoB1 MET 108 H 0.08 0.63 0.30 -0.55 8.47 8.94 3nnoB1 MET 108 HA 0.02 -0.04 0.62 -0.75 4.52 4.37 3nnoB1 MET 108 HB2 -0.01 -0.02 0.27 -0.04 2.15 2.34 3nnoB1 MET 108 HB3 -0.05 0.08 0.07 -0.04 2.03 2.09 3nnoB1 MET 108 HG2 -0.11 -0.00 -0.07 -0.04 2.63 2.41 3nnoB1 MET 108 HG3 -0.12 0.04 -0.06 -0.04 2.56 2.38 3nnoB1 MET 108 HE3 -0.37 -0.01 -0.16 -0.04 2.10 1.52 3nnoB1 GLY 109 H -0.01 0.06 0.26 -0.55 8.43 8.19 3nnoB1 GLY 109 HA2 -0.04 0.15 -0.17 -0.51 4.01 3.44 3nnoB1 GLY 109 HA3 -0.17 0.13 0.54 -0.51 4.01 4.00 3nnoB1 ASN 110 H -0.31 0.26 0.09 -0.55 8.53 8.02 3nnoB1 ASN 110 HA -0.30 0.07 0.90 -0.75 4.76 4.67 3nnoB1 ASN 110 HB2 -0.21 0.09 -0.08 -0.04 2.88 2.64 3nnoB1 ASN 110 HB3 -0.12 0.05 0.13 -0.04 2.79 2.81 3nnoB1 ASN 110 HD21 -0.00 0.02 0.01 -0.04 7.03 7.01 3nnoB1 ASN 110 HD22 -0.05 0.09 -0.00 -0.04 7.74 7.74 3nnoB1 TYR 111 H 0.67 0.24 0.01 -0.55 8.29 8.66 3nnoB1 TYR 111 HA 0.04 0.22 0.87 -0.75 4.56 4.93 3nnoB1 TYR 111 HB2 -0.04 0.32 0.23 -0.04 3.06 3.54 3nnoB1 TYR 111 HB3 -0.05 0.04 0.20 -0.04 2.98 3.13 3nnoB1 TYR 111 HD2 0.09 0.15 -0.29 -0.04 7.15 7.05 3nnoB1 TYR 111 HE2 0.10 0.02 -0.46 -0.04 6.85 6.46 3nnoB1 MET 112 H 0.07 0.14 -0.28 -0.55 8.47 7.85 3nnoB1 MET 112 HA 0.02 -0.16 0.83 -0.75 4.52 4.45 3nnoB1 MET 112 HB2 0.07 -0.02 0.11 -0.04 2.15 2.28 3nnoB1 MET 112 HB3 0.02 0.08 0.07 -0.04 2.03 2.16 3nnoB1 MET 112 HG2 0.01 0.08 0.04 -0.04 2.63 2.73 3nnoB1 MET 112 HG3 0.00 0.05 0.10 -0.04 2.56 2.67 3nnoB1 MET 112 HE3 0.06 -0.01 -0.03 -0.04 2.10 2.07 3nnoB1 ASN 113 H 0.01 0.08 0.04 -0.55 8.53 8.11 3nnoB1 ASN 113 HA 0.01 0.29 0.98 -0.75 4.76 5.29 3nnoB1 ASN 113 HB2 0.00 -0.00 0.04 -0.04 2.88 2.88 3nnoB1 ASN 113 HB3 0.00 0.05 0.14 -0.04 2.79 2.94 3nnoB1 ASN 113 HD21 0.00 0.03 -0.04 -0.04 7.03 6.98 3nnoB1 ASN 113 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 3nnoB1 ARG 114 H 0.04 0.00 -0.06 -0.55 8.46 7.89 3nnoB1 ARG 114 HA 0.02 0.21 0.88 -0.75 4.34 4.70 3nnoB1 ARG 114 HB2 -0.08 0.07 0.12 -0.04 1.90 1.96 3nnoB1 ARG 114 HB3 0.02 0.11 -0.09 -0.04 1.80 1.79 3nnoB1 ARG 114 HG2 -0.05 0.06 0.01 -0.04 1.67 1.66 3nnoB1 ARG 114 HG3 -0.04 -0.07 -0.16 -0.04 1.67 1.36 3nnoB1 ARG 114 HD2 -0.17 0.00 0.00 -0.04 3.22 3.02 3nnoB1 ARG 114 HD3 -0.22 -0.04 0.03 -0.04 3.22 2.95 3nnoB1 VAL 115 H 0.05 0.16 0.10 -0.55 8.24 8.01 3nnoB1 VAL 115 HA 0.04 0.18 0.77 -0.75 4.13 4.37 3nnoB1 VAL 115 HB 0.01 -0.05 -0.01 -0.04 2.12 2.03 3nnoB1 VAL 115 HG13 0.01 0.05 -0.16 -0.04 0.97 0.83 3nnoB1 VAL 115 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.84 3nnoB1 PRO 116 HA 0.08 0.13 0.75 -0.51 4.44 4.89 3nnoB1 PRO 116 HB2 0.05 0.03 -0.06 -0.04 2.28 2.26 3nnoB1 PRO 116 HB3 -0.08 -0.01 0.04 -0.04 2.02 1.93 3nnoB1 PRO 116 HG2 -0.33 0.05 0.01 -0.04 2.03 1.72 3nnoB1 PRO 116 HG3 -1.03 0.01 -0.02 -0.04 2.03 0.95 3nnoB1 PRO 116 HD2 -0.16 0.12 0.15 -0.04 3.68 3.74 3nnoB1 PRO 116 HD3 -0.31 0.13 0.11 -0.04 3.65 3.53 3nnoB1 PRO 117 HA 0.03 0.18 0.48 -0.51 4.44 4.62 3nnoB1 PRO 117 HB2 0.04 -0.10 0.09 -0.04 2.28 2.27 3nnoB1 PRO 117 HB3 0.03 0.10 0.18 -0.04 2.02 2.29 3nnoB1 PRO 117 HG2 0.06 -0.10 0.20 -0.04 2.03 2.14 3nnoB1 PRO 117 HG3 0.05 0.16 0.20 -0.04 2.03 2.40 3nnoB1 PRO 117 HD2 0.09 0.03 0.30 -0.04 3.68 4.06 3nnoB1 PRO 117 HD3 0.06 0.21 0.24 -0.04 3.65 4.13 3nnoB1 PRO 118 HA 0.05 0.09 0.39 -0.51 4.44 4.47 3nnoB1 PRO 118 HB2 0.02 0.04 0.03 -0.04 2.28 2.32 3nnoB1 PRO 118 HB3 0.03 0.07 0.11 -0.04 2.02 2.18 3nnoB1 PRO 118 HG2 0.02 0.07 0.10 -0.04 2.03 2.17 3nnoB1 PRO 118 HG3 0.02 0.09 0.10 -0.04 2.03 2.21 3nnoB1 PRO 118 HD2 0.02 0.09 0.22 -0.04 3.68 3.97 3nnoB1 PRO 118 HD3 0.02 0.17 0.23 -0.04 3.65 4.03 3nnoB1 ARG 119 H 0.03 0.13 -0.30 -0.55 8.46 7.76 3nnoB1 ARG 119 HA 0.01 0.08 0.43 -0.75 4.34 4.11 3nnoB1 ARG 119 HB2 0.01 0.10 0.04 -0.04 1.90 2.00 3nnoB1 ARG 119 HB3 0.02 0.01 0.06 -0.04 1.80 1.84 3nnoB1 ARG 119 HG2 0.03 -0.10 -0.01 -0.04 1.67 1.55 3nnoB1 ARG 119 HG3 0.03 -0.02 -0.23 -0.04 1.67 1.41 3nnoB1 ARG 119 HD2 0.02 0.05 -0.56 -0.04 3.22 2.69 3nnoB1 ARG 119 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.11 3nnoB1 ALA 120 H 0.05 0.33 -0.27 -0.55 8.40 7.97 3nnoB1 ALA 120 HA -0.01 0.11 0.60 -0.75 4.34 4.29 3nnoB1 ALA 120 HB3 0.09 0.01 0.03 -0.04 1.41 1.49 3nnoB1 LEU 121 H 0.13 0.33 -0.15 -0.55 8.37 8.13 3nnoB1 LEU 121 HA 0.38 0.02 0.28 -0.75 4.35 4.28 3nnoB1 LEU 121 HB2 0.13 0.06 0.13 -0.04 1.64 1.92 3nnoB1 LEU 121 HB3 0.17 0.01 -0.07 -0.04 1.64 1.71 3nnoB1 LEU 121 HG 0.39 0.01 -0.03 -0.04 1.64 1.96 3nnoB1 LEU 121 HD13 0.19 -0.01 -0.06 -0.04 0.93 1.01 3nnoB1 LEU 121 HD23 0.09 0.02 -0.06 -0.04 0.89 0.90 3nnoB1 ARG 122 H 0.04 0.68 -0.10 -0.55 8.46 8.53 3nnoB1 ARG 122 HA -0.05 0.01 0.51 -0.75 4.34 4.05 3nnoB1 ARG 122 HB2 0.00 0.17 0.13 -0.04 1.90 2.16 3nnoB1 ARG 122 HB3 -0.01 0.08 0.02 -0.04 1.80 1.85 3nnoB1 ARG 122 HG2 -0.03 -0.01 -0.03 -0.04 1.67 1.56 3nnoB1 ARG 122 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.61 3nnoB1 ARG 122 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.13 3nnoB1 ARG 122 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 3nnoB1 ALA 123 H -0.01 0.54 -0.18 -0.55 8.40 8.20 3nnoB1 ALA 123 HA -0.06 0.01 0.36 -0.75 4.34 3.90 3nnoB1 ALA 123 HB3 -0.07 0.07 -0.04 -0.04 1.41 1.34 3nnoB1 ALA 124 H -0.00 0.46 -0.43 -0.55 8.40 7.88 3nnoB1 ALA 124 HA -0.06 0.02 0.36 -0.75 4.34 3.91 3nnoB1 ALA 124 HB3 0.22 0.02 -0.02 -0.04 1.41 1.59 3nnoB1 GLN 125 H -0.12 0.54 -0.02 -0.55 8.47 8.33 3nnoB1 GLN 125 HA -0.26 0.04 0.47 -0.75 4.36 3.85 3nnoB1 GLN 125 HB2 -0.25 0.11 0.18 -0.04 2.15 2.16 3nnoB1 GLN 125 HB3 -0.22 -0.03 -0.02 -0.04 2.02 1.71 3nnoB1 GLN 125 HG2 -0.50 -0.02 0.02 -0.04 2.40 1.85 3nnoB1 GLN 125 HG3 -1.03 -0.02 -0.01 -0.04 2.39 1.30 3nnoB1 GLN 125 HE21 -0.74 0.02 -0.04 -0.04 6.97 6.16 3nnoB1 GLN 125 HE22 -1.03 -0.05 -0.01 -0.04 7.69 6.56 3nnoB1 ASN 126 H -0.09 0.69 -0.08 -0.55 8.53 8.50 3nnoB1 ASN 126 HA -0.07 -0.04 0.42 -0.75 4.76 4.32 3nnoB1 ASN 126 HB2 -0.06 -0.01 0.06 -0.04 2.88 2.83 3nnoB1 ASN 126 HB3 -0.06 0.17 0.10 -0.04 2.79 2.96 3nnoB1 ASN 126 HD21 -0.04 -0.15 -0.03 -0.04 7.03 6.77 3nnoB1 ASN 126 HD22 -0.04 0.07 -0.05 -0.04 7.74 7.68 3nnoB1 LEU 127 H -0.08 0.52 -0.33 -0.55 8.37 7.94 3nnoB1 LEU 127 HA -0.05 -0.02 0.24 -0.75 4.35 3.77 3nnoB1 LEU 127 HB2 -0.17 0.06 0.04 -0.04 1.64 1.53 3nnoB1 LEU 127 HB3 -0.12 0.14 0.09 -0.04 1.64 1.72 3nnoB1 LEU 127 HG -0.23 0.00 -0.33 -0.04 1.64 1.04 3nnoB1 LEU 127 HD13 -0.93 -0.01 -0.12 -0.04 0.93 -0.18 3nnoB1 LEU 127 HD23 -0.38 -0.02 -0.17 -0.04 0.89 0.27 3nnoB1 LEU 128 H -0.07 0.42 -0.34 -0.55 8.37 7.83 3nnoB1 LEU 128 HA -0.07 0.03 0.40 -0.75 4.35 3.96 3nnoB1 LEU 128 HB2 -0.10 0.14 0.19 -0.04 1.64 1.82 3nnoB1 LEU 128 HB3 -0.20 -0.02 -0.08 -0.04 1.64 1.31 3nnoB1 LEU 128 HG -0.50 0.01 -0.09 -0.04 1.64 1.02 3nnoB1 LEU 128 HD13 0.03 0.00 -0.14 -0.04 0.93 0.78 3nnoB1 LEU 128 HD23 0.14 0.01 -0.11 -0.04 0.89 0.88 3nnoB1 ALA 129 H -0.08 0.58 0.03 -0.55 8.40 8.38 3nnoB1 ALA 129 HA -0.05 0.03 0.47 -0.75 4.34 4.03 3nnoB1 ALA 129 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 3nnoB1 CYS 130 H -0.07 0.59 -0.24 -0.55 8.50 8.24 3nnoB1 CYS 130 HA -0.10 -0.05 0.39 -0.75 4.58 4.07 3nnoB1 CYS 130 HB2 -0.03 -0.17 -0.07 -0.04 2.97 2.65 3nnoB1 CYS 130 HB3 -0.01 0.20 -0.06 -0.04 2.97 3.05 3nnoB1 GLY 131 H -0.19 0.34 -0.67 -0.55 8.43 7.36 3nnoB1 GLY 131 HA2 -1.35 -0.01 0.43 -0.51 4.01 2.56 3nnoB1 GLY 131 HA3 -0.59 0.09 0.24 -0.51 4.01 3.24 3nnoB1 VAL 132 H -0.22 0.40 -0.07 -0.55 8.24 7.80 3nnoB1 VAL 132 HA -0.14 0.20 0.47 -0.75 4.13 3.91 3nnoB1 VAL 132 HB -0.05 0.03 0.20 -0.04 2.12 2.26 3nnoB1 VAL 132 HG13 -0.01 0.00 -0.07 -0.04 0.97 0.85 3nnoB1 VAL 132 HG23 0.04 0.05 -0.07 -0.04 0.95 0.92 3nnoB1 ALA 133 H -0.12 0.44 0.03 -0.55 8.40 8.21 3nnoB1 ALA 133 HA -0.07 0.00 0.26 -0.75 4.34 3.78 3nnoB1 ALA 133 HB3 -0.08 -0.01 0.07 -0.04 1.41 1.35 3nnoB1 LEU 134 H -0.24 0.31 -0.37 -0.55 8.37 7.53 3nnoB1 LEU 134 HA -0.14 -0.01 0.41 -0.75 4.35 3.86 3nnoB1 LEU 134 HB2 -0.40 0.33 0.18 -0.04 1.64 1.70 3nnoB1 LEU 134 HB3 -0.50 -0.09 -0.01 -0.04 1.64 0.99 3nnoB1 LEU 134 HG -0.15 -0.00 0.08 -0.04 1.64 1.52 3nnoB1 LEU 134 HD13 -0.08 -0.01 0.04 -0.04 0.93 0.85 3nnoB1 LEU 134 HD23 -0.41 -0.01 -0.00 -0.04 0.89 0.42 3nnoB1 GLY 135 H -0.20 0.65 -0.25 -0.55 8.43 8.07 3nnoB1 GLY 135 HA2 -0.10 0.05 0.33 -0.51 4.01 3.78 3nnoB1 GLY 135 HA3 -0.09 0.06 0.62 -0.51 4.01 4.10 3nnoB1 ALA 136 H -0.35 0.26 -0.05 -0.55 8.40 7.71 3nnoB1 ALA 136 HA -0.07 0.08 0.55 -0.75 4.34 4.14 3nnoB1 ALA 136 HB3 -0.43 0.01 0.04 -0.04 1.41 0.98 3nnoB1 LEU 137 H -0.23 0.36 -0.13 -0.55 8.37 7.83 3nnoB1 LEU 137 HA -0.00 0.27 0.88 -0.75 4.35 4.74 3nnoB1 LEU 137 HB2 -0.23 -0.13 -0.43 -0.04 1.64 0.81 3nnoB1 LEU 137 HB3 -0.08 0.15 -0.22 -0.04 1.64 1.45 3nnoB1 LEU 137 HG -0.13 -0.09 -0.27 -0.04 1.64 1.11 3nnoB1 LEU 137 HD13 -0.48 0.01 -0.13 -0.04 0.93 0.29 3nnoB1 LEU 137 HD23 0.12 0.04 -0.16 -0.04 0.89 0.84 3nnoB1 ARG 138 H 0.04 0.62 0.00 -0.55 8.46 8.57 3nnoB1 ARG 138 HA 0.02 0.01 0.49 -0.75 4.34 4.11 3nnoB1 ARG 138 HB2 0.06 0.13 -0.02 -0.04 1.90 2.03 3nnoB1 ARG 138 HB3 0.05 -0.08 -0.22 -0.04 1.80 1.51 3nnoB1 ARG 138 HG2 0.02 -0.06 -0.04 -0.04 1.67 1.55 3nnoB1 ARG 138 HG3 0.02 0.04 -0.16 -0.04 1.67 1.53 3nnoB1 ARG 138 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 3nnoB1 ARG 138 HD3 0.01 0.08 -0.22 -0.04 3.22 3.05 3nnoB1 SER 139 H 0.03 0.14 0.12 -0.55 8.46 8.21 3nnoB1 SER 139 HA 0.10 0.05 0.27 -0.75 4.49 4.15 3nnoB1 SER 139 HB2 0.04 -0.01 0.02 -0.04 3.95 3.96 3nnoB1 SER 139 HB3 0.02 0.04 0.11 -0.04 3.93 4.06 3nnoB1 ASN 140 H 0.06 0.01 -0.48 -0.55 8.53 7.57 3nnoB1 ASN 140 HA 0.05 0.17 0.75 -0.75 4.76 4.98 3nnoB1 ASN 140 HB2 -0.01 0.05 0.09 -0.04 2.88 2.97 3nnoB1 ASN 140 HB3 0.01 -0.05 -0.01 -0.04 2.79 2.70 3nnoB1 ASN 140 HD21 -0.00 -0.02 -0.00 -0.04 7.03 6.97 3nnoB1 ASN 140 HD22 -0.00 0.05 0.06 -0.04 7.74 7.80 3nnoB1 TYR 141 H 0.09 0.19 -0.31 -0.55 8.29 7.71 3nnoB1 TYR 141 HA 0.01 0.09 0.60 -0.75 4.56 4.51 3nnoB1 TYR 141 HB2 0.07 0.05 -0.05 -0.04 3.06 3.08 3nnoB1 TYR 141 HB3 0.02 0.10 0.01 -0.04 2.98 3.07 3nnoB1 TYR 141 HD2 0.01 0.12 -0.26 -0.04 7.15 6.98 3nnoB1 TYR 141 HE2 -0.15 -0.05 -0.10 -0.04 6.85 6.50 3nnoB1 GLU 142 H 0.12 0.63 0.37 -0.55 8.60 9.18 3nnoB1 GLU 142 HA 0.15 0.38 1.05 -0.75 4.29 5.12 3nnoB1 GLU 142 HB2 -0.03 -0.05 0.11 -0.04 2.09 2.09 3nnoB1 GLU 142 HB3 0.17 -0.01 -0.03 -0.04 1.99 2.09 3nnoB1 GLU 142 HG2 0.04 0.07 -0.06 -0.04 2.34 2.35 3nnoB1 GLU 142 HG3 0.00 0.06 -0.18 -0.04 2.34 2.18 3nnoB1 VAL 143 H 0.27 0.70 0.30 -0.55 8.24 8.95 3nnoB1 VAL 143 HA 0.35 0.13 0.80 -0.75 4.13 4.65 3nnoB1 VAL 143 HB 0.45 0.00 -0.22 -0.04 2.12 2.31 3nnoB1 VAL 143 HG13 0.37 -0.01 -0.23 -0.04 0.97 1.06 3nnoB1 VAL 143 HG23 0.58 -0.01 -0.18 -0.04 0.95 1.31 3nnoB1 LYS 144 H 0.22 0.71 0.39 -0.55 8.42 9.19 3nnoB1 LYS 144 HA 0.16 0.17 0.88 -0.75 4.32 4.77 3nnoB1 LYS 144 HB2 -0.07 -0.05 -0.02 -0.04 1.87 1.68 3nnoB1 LYS 144 HB3 -0.10 0.04 0.04 -0.04 1.79 1.73 3nnoB1 LYS 144 HG2 0.03 0.21 -0.06 -0.04 1.46 1.60 3nnoB1 LYS 144 HG3 0.14 -0.03 -0.19 -0.04 1.46 1.34 3nnoB1 LYS 144 HD2 -0.41 -0.04 -0.07 -0.04 1.69 1.13 3nnoB1 LYS 144 HD3 -0.11 -0.04 0.04 -0.04 1.68 1.52 3nnoB1 LYS 144 HE2 0.23 -0.05 -0.05 -0.04 2.99 3.08 3nnoB1 LYS 144 HE3 0.12 -0.03 -0.01 -0.04 2.99 3.03 3nnoB1 GLY 145 H 0.30 0.16 0.15 -0.55 8.43 8.49 3nnoB1 GLY 145 HA2 0.08 0.14 0.90 -0.51 4.01 4.61 3nnoB1 GLY 145 HA3 0.21 0.02 0.38 -0.51 4.01 4.11 3nnoB1 HIS 146 H 0.09 0.63 0.28 -0.55 8.41 8.88 3nnoB1 HIS 146 HA -0.07 0.03 0.26 -0.75 4.63 4.09 3nnoB1 HIS 146 HB2 0.02 0.08 -0.02 -0.04 3.26 3.30 3nnoB1 HIS 146 HB3 -0.05 0.03 -0.20 -0.04 3.20 2.93 3nnoB1 HIS 146 HD2 -0.05 -0.03 -0.01 -0.04 6.97 6.83 3nnoB1 HIS 146 HE1 0.15 -0.00 -0.02 -0.04 7.75 7.83 3nnoB1 ARG 147 H -0.16 0.19 -0.01 -0.55 8.46 7.92 3nnoB1 ARG 147 HA -0.23 0.25 0.55 -0.75 4.34 4.16 3nnoB1 ARG 147 HB2 -0.25 -0.03 0.24 -0.04 1.90 1.82 3nnoB1 ARG 147 HB3 -0.30 0.23 0.14 -0.04 1.80 1.84 3nnoB1 ARG 147 HG2 -0.51 -0.09 -0.10 -0.04 1.67 0.92 3nnoB1 ARG 147 HG3 -0.49 -0.03 -0.11 -0.04 1.67 1.00 3nnoB1 ARG 147 HD2 -0.48 0.14 -0.24 -0.04 3.22 2.60 3nnoB1 ARG 147 HD3 -1.32 -0.08 -0.08 -0.04 3.22 1.69 3nnoB1 ASP 148 H -0.09 0.44 -0.43 -0.55 8.40 7.78 3nnoB1 ASP 148 HA -0.05 0.07 0.61 -0.75 4.63 4.51 3nnoB1 ASP 148 HB2 -0.05 0.14 0.13 -0.04 2.71 2.89 3nnoB1 ASP 148 HB3 -0.03 -0.00 0.20 -0.04 2.70 2.83 3nnoB1 VAL 149 H -0.17 0.09 -0.40 -0.55 8.24 7.21 3nnoB1 VAL 149 HA -0.26 0.13 0.80 -0.75 4.13 4.04 3nnoB1 VAL 149 HB -0.49 0.08 -0.07 -0.04 2.12 1.60 3nnoB1 VAL 149 HG13 -1.18 -0.03 -0.17 -0.04 0.97 -0.46 3nnoB1 VAL 149 HG23 -1.37 -0.01 -0.23 -0.04 0.95 -0.69 3nnoB1 GLN 150 H -0.14 0.31 0.24 -0.55 8.47 8.34 3nnoB1 GLN 150 HA -0.02 0.15 0.61 -0.75 4.36 4.35 3nnoB1 GLN 150 HB2 -0.03 -0.01 -0.06 -0.04 2.15 2.01 3nnoB1 GLN 150 HB3 -0.04 0.01 -0.10 -0.04 2.02 1.85 3nnoB1 GLN 150 HG2 0.06 0.06 0.06 -0.04 2.40 2.54 3nnoB1 GLN 150 HG3 0.04 0.07 -0.26 -0.04 2.39 2.20 3nnoB1 GLN 150 HE21 0.07 -0.10 -0.21 -0.04 6.97 6.69 3nnoB1 GLN 150 HE22 0.09 0.04 -0.12 -0.04 7.69 7.65 3nnoB1 PRO 151 HA -0.08 0.14 0.57 -0.51 4.44 4.55 3nnoB1 PRO 151 HB2 -0.03 -0.01 0.07 -0.04 2.28 2.27 3nnoB1 PRO 151 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 3nnoB1 PRO 151 HG2 -0.01 0.00 0.16 -0.04 2.03 2.14 3nnoB1 PRO 151 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 3nnoB1 PRO 151 HD2 -0.02 0.07 0.11 -0.04 3.68 3.80 3nnoB1 PRO 151 HD3 -0.00 0.15 0.19 -0.04 3.65 3.94 3nnoB1 THR 152 H -0.15 0.39 0.32 -0.55 8.28 8.29 3nnoB1 THR 152 HA -0.09 0.06 0.58 -0.75 4.39 4.19 3nnoB1 THR 152 HB -0.17 0.22 -0.24 -0.04 4.32 4.09 3nnoB1 THR 152 HG23 -0.68 0.08 -0.32 -0.04 1.22 0.26 3nnoB1 LEU 153 H -0.06 0.15 0.16 -0.55 8.37 8.08 3nnoB1 LEU 153 HA -0.13 0.25 0.73 -0.75 4.35 4.44 3nnoB1 LEU 153 HB2 -0.01 0.01 0.13 -0.04 1.64 1.73 3nnoB1 LEU 153 HB3 -0.04 -0.10 0.13 -0.04 1.64 1.59 3nnoB1 LEU 153 HG -0.04 0.03 -0.01 -0.04 1.64 1.57 3nnoB1 LEU 153 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.90 3nnoB1 LEU 153 HD23 -0.07 0.02 0.00 -0.04 0.89 0.81 3nnoB1 SER 154 H -0.08 0.08 -0.16 -0.55 8.46 7.75 3nnoB1 SER 154 HA -0.47 -0.05 0.53 -0.75 4.49 3.76 3nnoB1 SER 154 HB2 0.37 0.07 0.10 -0.04 3.95 4.44 3nnoB1 SER 154 HB3 0.07 0.06 0.07 -0.04 3.93 4.09 3nnoB1 PRO 155 HA -0.34 -0.12 0.23 -0.51 4.44 3.70 3nnoB1 PRO 155 HB2 -0.21 0.03 -0.05 -0.04 2.28 2.01 3nnoB1 PRO 155 HB3 -0.08 0.03 -0.31 -0.04 2.02 1.62 3nnoB1 PRO 155 HG2 -0.08 0.06 -0.00 -0.04 2.03 1.97 3nnoB1 PRO 155 HG3 -0.03 0.36 0.15 -0.04 2.03 2.47 3nnoB1 PRO 155 HD2 -0.21 0.15 0.04 -0.04 3.68 3.61 3nnoB1 PRO 155 HD3 -0.14 -0.02 0.70 -0.04 3.65 4.15 3nnoB1 GLY 156 H -0.34 0.43 0.21 -0.55 8.43 8.18 3nnoB1 GLY 156 HA2 -0.15 0.05 0.32 -0.51 4.01 3.72 3nnoB1 GLY 156 HA3 -0.15 -0.06 0.32 -0.51 4.01 3.61 3nnoB1 ASP 157 H -0.03 0.07 0.24 -0.55 8.40 8.13 3nnoB1 ASP 157 HA 0.02 0.06 0.33 -0.75 4.63 4.28 3nnoB1 ASP 157 HB2 -0.00 0.12 0.30 -0.04 2.71 3.09 3nnoB1 ASP 157 HB3 0.01 0.04 0.08 -0.04 2.70 2.79 3nnoB1 ARG 158 H 0.01 0.28 0.04 -0.55 8.46 8.24 3nnoB1 ARG 158 HA -0.02 0.01 0.22 -0.75 4.34 3.79 3nnoB1 ARG 158 HB2 0.06 0.20 -0.12 -0.04 1.90 2.00 3nnoB1 ARG 158 HB3 0.00 -0.06 -0.23 -0.04 1.80 1.47 3nnoB1 ARG 158 HG2 0.02 0.15 -0.30 -0.04 1.67 1.50 3nnoB1 ARG 158 HG3 0.02 -0.07 -0.56 -0.04 1.67 1.02 3nnoB1 ARG 158 HD2 0.00 0.01 -0.11 -0.04 3.22 3.08 3nnoB1 ARG 158 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 3nnoB1 LEU 159 H -0.03 0.29 -0.25 -0.55 8.37 7.83 3nnoB1 LEU 159 HA -0.25 0.03 0.56 -0.75 4.35 3.94 3nnoB1 LEU 159 HB2 -0.33 -0.05 0.10 -0.04 1.64 1.32 3nnoB1 LEU 159 HB3 -0.20 0.22 0.02 -0.04 1.64 1.64 3nnoB1 LEU 159 HG -0.52 -0.01 -0.20 -0.04 1.64 0.87 3nnoB1 LEU 159 HD13 -0.71 -0.03 0.05 -0.04 0.93 0.20 3nnoB1 LEU 159 HD23 -1.00 -0.00 -0.01 -0.04 0.89 -0.16 3nnoB1 TYR 160 H -0.03 0.71 -0.10 -0.55 8.29 8.32 3nnoB1 TYR 160 HA -0.30 -0.05 0.40 -0.75 4.56 3.86 3nnoB1 TYR 160 HB2 -0.17 0.00 -0.03 -0.04 3.06 2.83 3nnoB1 TYR 160 HB3 -0.14 0.14 0.09 -0.04 2.98 3.03 3nnoB1 TYR 160 HD2 -0.14 -0.02 -0.02 -0.04 7.15 6.93 3nnoB1 TYR 160 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.73 3nnoB1 GLU 161 H -0.10 0.49 -0.21 -0.55 8.60 8.23 3nnoB1 GLU 161 HA -0.29 0.02 0.40 -0.75 4.29 3.66 3nnoB1 GLU 161 HB2 -0.11 0.20 0.10 -0.04 2.09 2.24 3nnoB1 GLU 161 HB3 -0.12 -0.02 -0.11 -0.04 1.99 1.70 3nnoB1 GLU 161 HG2 -0.09 -0.02 -0.00 -0.04 2.34 2.19 3nnoB1 GLU 161 HG3 -0.07 0.00 -0.00 -0.04 2.34 2.23 3nnoB1 ILE 162 H -0.22 0.30 -0.15 -0.55 8.25 7.64 3nnoB1 ILE 162 HA -0.15 0.02 0.43 -0.75 4.18 3.73 3nnoB1 ILE 162 HB -0.30 0.09 0.17 -0.04 1.89 1.82 3nnoB1 ILE 162 HG12 -0.15 0.24 0.22 -0.04 1.49 1.76 3nnoB1 ILE 162 HG13 -0.09 -0.05 0.06 -0.04 1.21 1.09 3nnoB1 ILE 162 HG23 0.07 -0.02 -0.10 -0.04 0.93 0.84 3nnoB1 ILE 162 HD13 -0.05 -0.03 -0.00 -0.04 0.88 0.75 3nnoB1 ILE 163 H -0.59 0.54 -0.05 -0.55 8.25 7.60 3nnoB1 ILE 163 HA -1.82 -0.05 0.27 -0.75 4.18 1.84 3nnoB1 ILE 163 HB -0.62 0.17 0.08 -0.04 1.89 1.49 3nnoB1 ILE 163 HG12 -0.60 0.26 -0.03 -0.04 1.49 1.09 3nnoB1 ILE 163 HG13 -0.45 -0.08 -0.06 -0.04 1.21 0.58 3nnoB1 ILE 163 HG23 -0.55 -0.02 -0.18 -0.04 0.93 0.14 3nnoB1 ILE 163 HD13 -1.30 -0.02 -0.05 -0.04 0.88 -0.54 3nnoB1 GLN 164 H -0.66 0.37 -0.62 -0.55 8.47 7.01 3nnoB1 GLN 164 HA -1.46 0.03 0.36 -0.75 4.36 2.54 3nnoB1 GLN 164 HB2 -0.45 0.18 0.11 -0.04 2.15 1.95 3nnoB1 GLN 164 HB3 -0.32 -0.06 0.05 -0.04 2.02 1.65 3nnoB1 GLN 164 HG2 -0.94 -0.07 -0.03 -0.04 2.40 1.32 3nnoB1 GLN 164 HG3 -1.13 0.15 0.01 -0.04 2.39 1.38 3nnoB1 GLN 164 HE21 -0.19 -0.04 -0.05 -0.04 6.97 6.66 3nnoB1 GLN 164 HE22 -0.14 -0.03 -0.04 -0.04 7.69 7.44 3nnoB1 THR 165 H -0.25 0.62 -0.09 -0.55 8.28 8.01 3nnoB1 THR 165 HA 0.01 0.08 0.56 -0.75 4.39 4.28 3nnoB1 THR 165 HB 0.05 -0.09 0.13 -0.04 4.32 4.38 3nnoB1 THR 165 HG23 -0.06 0.03 0.05 -0.04 1.22 1.19 3nnoB1 TRP 166 H 0.07 0.34 -0.45 -0.55 7.97 7.38 3nnoB1 TRP 166 HA 0.03 -0.00 0.50 -0.75 4.62 4.39 3nnoB1 TRP 166 HB2 0.05 0.27 0.09 -0.04 3.23 3.60 3nnoB1 TRP 166 HB3 0.12 -0.16 -0.05 -0.04 3.23 3.10 3nnoB1 TRP 166 HD1 -0.03 -0.00 -0.28 -0.04 7.22 6.87 3nnoB1 TRP 166 HE1 -0.02 -0.05 -0.15 -0.04 10.20 9.93 3nnoB1 TRP 166 HE3 0.15 0.02 -0.09 -0.04 7.59 7.63 3nnoB1 TRP 166 HZ2 0.06 -0.05 -0.06 -0.04 7.44 7.35 3nnoB1 TRP 166 HZ3 0.14 0.02 -0.13 -0.04 7.13 7.12 3nnoB1 TRP 166 HH2 0.20 -0.04 -0.11 -0.04 7.19 7.19 3nnoB1 SER 167 H 0.16 0.08 0.18 -0.55 8.46 8.33 3nnoB1 SER 167 HA 0.07 0.14 0.22 -0.75 4.49 4.16 3nnoB1 SER 167 HB2 -0.10 0.03 0.07 -0.04 3.95 3.91 3nnoB1 SER 167 HB3 0.02 0.00 0.14 -0.04 3.93 4.05 3nnoB1 HIS 168 H 0.33 -0.03 -0.22 -0.55 8.41 7.94 3nnoB1 HIS 168 HA -0.04 0.21 0.65 -0.75 4.63 4.70 3nnoB1 HIS 168 HB2 0.02 -0.12 0.01 -0.04 3.26 3.13 3nnoB1 HIS 168 HB3 -0.24 0.20 0.16 -0.04 3.20 3.28 3nnoB1 HIS 168 HD2 -0.64 0.26 0.05 -0.04 6.97 6.60 3nnoB1 HIS 168 HE1 -0.11 -0.06 -0.01 -0.04 7.75 7.53 3nnoB1 TYR 169 H 0.32 0.42 -0.43 -0.55 8.29 8.05 3nnoB1 TYR 169 HA 0.15 0.12 0.67 -0.75 4.56 4.75 3nnoB1 TYR 169 HB2 0.13 -0.05 0.04 -0.04 3.06 3.15 3nnoB1 TYR 169 HB3 0.08 0.24 0.11 -0.04 2.98 3.37 3nnoB1 TYR 169 HD2 0.00 0.07 -0.14 -0.04 7.15 7.04 3nnoB1 TYR 169 HE2 -0.03 -0.17 -0.06 -0.04 6.85 6.55 3nnoB1 ARG 170 H -0.37 0.51 0.26 -0.55 8.46 8.31 3nnoB1 ARG 170 HA -0.22 0.10 0.83 -0.75 4.34 4.30 3nnoB1 ARG 170 HB2 -0.01 -0.02 0.08 -0.04 1.90 1.91 3nnoB1 ARG 170 HB3 -0.04 0.06 -0.02 -0.04 1.80 1.75 3nnoB1 ARG 170 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.57 3nnoB1 ARG 170 HG3 -0.03 -0.04 0.03 -0.04 1.67 1.59 3nnoB1 ARG 170 HD2 -0.03 0.23 -0.10 -0.04 3.22 3.29 3nnoB1 ARG 170 HD3 0.00 -0.02 -0.56 -0.04 3.22 2.60 3nnoB1 ALA 171 H -0.28 0.13 0.01 -0.55 8.40 7.71 3nnoB1 ALA 171 HA -0.24 0.05 0.25 -0.75 4.34 3.65 3nnoB1 ALA 171 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45