============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 8 1.000 7.216 7.570 18.589 -99.200 -91.000 HIS 19 0.900 2.348 -12.667 -0.818 -99.200 -91.000 TYR 21 0.840 -5.849 -7.996 -2.180 -99.200 -91.000 TRP 23 1.040 -7.127 -10.596 3.940 -99.200 -91.000 TRP6 23 1.020 -8.408 -10.492 5.931 -99.200 -91.000 TRP 29 1.040 1.776 -11.576 15.621 -99.200 -91.000 TRP6 29 1.020 3.001 -12.873 17.170 -99.200 -91.000 TYR 53 0.840 -5.502 -0.082 1.929 -99.200 -91.000 TRP 79 1.040 -4.029 12.416 21.416 -99.200 -91.000 TRP6 79 1.020 -1.863 12.410 20.452 -99.200 -91.000 PHE 85 1.000 -9.317 14.961 15.991 -99.200 -91.000 HIS 94 0.900 1.582 17.119 -4.489 -99.200 -91.000 HIS 109 0.900 15.948 24.910 -19.373 -99.200 -91.000 PHE 110 1.000 18.664 22.243 -11.342 -99.200 -91.000 PHE 112 1.000 12.766 17.767 -11.204 -99.200 -91.000 PHE 115 1.000 6.844 7.929 -7.078 -99.200 -91.000 TRP 126 1.040 8.988 4.214 -12.580 -99.200 -91.000 TRP6 126 1.020 8.556 6.532 -12.424 -99.200 -91.000 HIS 140 0.900 3.528 12.159 -2.718 -99.200 -91.000 TRP 148 1.040 19.251 14.183 -10.005 -99.200 -91.000 TRP6 148 1.020 18.260 16.321 -9.964 -99.200 -91.000 PHE 158 1.000 16.002 19.683 -7.641 -99.200 -91.000 PHE 169 1.000 16.809 15.846 -4.074 -99.200 -91.000 PHE 175 1.000 10.834 5.292 -5.942 -99.200 -91.000 TRP 176 1.040 17.189 11.468 -4.803 -99.200 -91.000 TRP6 176 1.020 18.712 12.274 -3.167 -99.200 -91.000 HIS 177 0.900 10.433 10.258 -0.580 -99.200 -91.000 TRP 191 1.040 3.162 18.456 18.162 -99.200 -91.000 TRP6 191 1.020 1.206 17.129 17.953 -99.200 -91.000 TYR 196 0.840 0.538 8.912 22.923 -99.200 -91.000 TYR 224 0.840 15.066 1.969 27.207 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xviA1 ILE 4 HA 0.03 -0.16 0.22 -0.75 4.18 3.52 1xviA1 ILE 4 HB 0.03 0.01 0.08 -0.04 1.89 1.97 1xviA1 ILE 4 HG12 0.07 -0.02 0.01 -0.04 1.49 1.51 1xviA1 ILE 4 HG13 0.06 -0.03 0.05 -0.04 1.21 1.25 1xviA1 ILE 4 HG23 0.07 0.03 -0.08 -0.04 0.93 0.90 1xviA1 ILE 4 HD13 0.03 -0.02 0.04 -0.04 0.88 0.89 1xviA1 GLN 5 H 0.03 0.00 0.07 -0.55 8.47 8.03 1xviA1 GLN 5 HA 0.02 0.07 0.42 -0.75 4.36 4.12 1xviA1 GLN 5 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 1xviA1 GLN 5 HB3 0.02 -0.05 0.10 -0.04 2.02 2.04 1xviA1 GLN 5 HG2 0.03 -0.09 0.08 -0.04 2.40 2.38 1xviA1 GLN 5 HG3 0.02 0.15 -0.10 -0.04 2.39 2.42 1xviA1 GLN 5 HE21 0.01 -0.02 0.03 -0.04 6.97 6.94 1xviA1 GLN 5 HE22 0.01 -0.03 0.04 -0.04 7.69 7.67 1xviA1 GLN 6 H 0.02 0.01 0.13 -0.55 8.47 8.08 1xviA1 GLN 6 HA 0.02 0.13 0.38 -0.75 4.36 4.14 1xviA1 GLN 6 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 1xviA1 GLN 6 HB3 0.01 -0.08 0.08 -0.04 2.02 2.00 1xviA1 GLN 6 HG2 0.02 0.18 -0.12 -0.04 2.40 2.44 1xviA1 GLN 6 HG3 0.02 -0.02 -0.02 -0.04 2.39 2.33 1xviA1 GLN 6 HE21 0.02 -0.07 -0.02 -0.04 6.97 6.86 1xviA1 GLN 6 HE22 0.01 -0.03 0.00 -0.04 7.69 7.63 1xviA1 PRO 7 HA -0.04 0.11 0.64 -0.51 4.44 4.64 1xviA1 PRO 7 HB2 -0.06 -0.11 0.04 -0.04 2.28 2.11 1xviA1 PRO 7 HB3 -0.19 -0.02 0.04 -0.04 2.02 1.81 1xviA1 PRO 7 HG2 0.11 0.03 -0.10 -0.04 2.03 2.03 1xviA1 PRO 7 HG3 0.12 0.11 0.03 -0.04 2.03 2.25 1xviA1 PRO 7 HD2 0.03 0.07 -0.12 -0.04 3.68 3.61 1xviA1 PRO 7 HD3 0.04 0.19 0.12 -0.04 3.65 3.95 1xviA1 LEU 8 H -0.07 0.32 0.19 -0.55 8.37 8.26 1xviA1 LEU 8 HA -0.01 0.15 0.89 -0.75 4.35 4.62 1xviA1 LEU 8 HB2 -0.03 0.11 0.25 -0.04 1.64 1.94 1xviA1 LEU 8 HB3 -0.01 -0.07 0.03 -0.04 1.64 1.55 1xviA1 LEU 8 HG -0.01 0.16 -0.13 -0.04 1.64 1.62 1xviA1 LEU 8 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 1xviA1 LEU 8 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 1xviA1 LEU 9 H -0.01 0.67 0.28 -0.55 8.37 8.77 1xviA1 LEU 9 HA -0.18 0.28 0.82 -0.75 4.35 4.51 1xviA1 LEU 9 HB2 0.08 -0.08 -0.01 -0.04 1.64 1.58 1xviA1 LEU 9 HB3 -0.33 -0.02 -0.12 -0.04 1.64 1.13 1xviA1 LEU 9 HG -0.18 0.04 -0.25 -0.04 1.64 1.21 1xviA1 LEU 9 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.81 1xviA1 LEU 9 HD23 -0.88 0.03 -0.18 -0.04 0.89 -0.19 1xviA1 VAL 10 H -0.16 0.73 0.30 -0.55 8.24 8.56 1xviA1 VAL 10 HA 0.05 0.23 1.07 -0.75 4.13 4.73 1xviA1 VAL 10 HB -0.06 -0.02 0.14 -0.04 2.12 2.14 1xviA1 VAL 10 HG13 0.01 -0.04 -0.23 -0.04 0.97 0.68 1xviA1 VAL 10 HG23 -0.01 0.02 -0.18 -0.04 0.95 0.74 1xviA1 PHE 11 H 0.29 0.81 0.36 -0.55 8.34 9.25 1xviA1 PHE 11 HA 0.03 0.29 1.02 -0.75 4.62 5.20 1xviA1 PHE 11 HB2 0.03 0.01 0.15 -0.04 3.15 3.29 1xviA1 PHE 11 HB3 0.03 -0.09 -0.03 -0.04 3.06 2.93 1xviA1 PHE 11 HD2 0.05 0.01 -0.14 -0.04 7.28 7.15 1xviA1 PHE 11 HE2 0.09 0.01 -0.13 -0.04 7.38 7.31 1xviA1 PHE 11 HZ 0.16 0.01 -0.11 -0.04 7.32 7.33 1xviA1 SER 12 H 0.06 0.66 0.16 -0.55 8.46 8.79 1xviA1 SER 12 HA 0.05 0.19 0.90 -0.75 4.49 4.88 1xviA1 SER 12 HB2 0.00 0.08 -0.15 -0.04 3.95 3.85 1xviA1 SER 12 HB3 0.00 -0.01 0.02 -0.04 3.93 3.91 1xviA1 ASP 13 H 0.04 0.89 0.32 -0.55 8.40 9.11 1xviA1 ASP 13 HA 0.02 0.26 1.07 -0.75 4.63 5.23 1xviA1 ASP 13 HB2 0.04 -0.01 0.05 -0.04 2.71 2.75 1xviA1 ASP 13 HB3 0.01 -0.01 0.35 -0.04 2.70 3.01 1xviA1 LEU 14 H 0.01 0.21 -0.19 -0.55 8.37 7.85 1xviA1 LEU 14 HA -0.01 0.28 0.84 -0.75 4.35 4.70 1xviA1 LEU 14 HB2 -0.01 0.01 -0.01 -0.04 1.64 1.59 1xviA1 LEU 14 HB3 -0.02 -0.09 0.10 -0.04 1.64 1.59 1xviA1 LEU 14 HG 0.00 0.01 -0.35 -0.04 1.64 1.27 1xviA1 LEU 14 HD13 -0.02 0.02 -0.13 -0.04 0.93 0.76 1xviA1 LEU 14 HD23 -0.01 0.02 -0.38 -0.04 0.89 0.48 1xviA1 ASP 15 H 0.00 0.15 -0.03 -0.55 8.40 7.97 1xviA1 ASP 15 HA 0.00 0.02 0.65 -0.75 4.63 4.55 1xviA1 ASP 15 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 1xviA1 ASP 15 HB3 0.02 0.07 0.05 -0.04 2.70 2.79 1xviA1 GLY 16 H 0.00 0.04 0.18 -0.55 8.43 8.10 1xviA1 GLY 16 HA2 0.01 0.08 0.30 -0.51 4.01 3.88 1xviA1 GLY 16 HA3 0.00 0.21 0.73 -0.51 4.01 4.44 1xviA1 THR 17 H -0.01 0.22 -0.21 -0.55 8.28 7.72 1xviA1 THR 17 HA -0.01 0.22 0.67 -0.75 4.39 4.52 1xviA1 THR 17 HB -0.02 -0.03 0.02 -0.04 4.32 4.25 1xviA1 THR 17 HG23 -0.03 -0.00 -0.11 -0.04 1.22 1.04 1xviA1 LEU 18 H -0.02 0.45 0.25 -0.55 8.37 8.51 1xviA1 LEU 18 HA -0.05 0.14 0.43 -0.75 4.35 4.12 1xviA1 LEU 18 HB2 -0.02 0.06 0.11 -0.04 1.64 1.76 1xviA1 LEU 18 HB3 -0.01 -0.02 -0.12 -0.04 1.64 1.44 1xviA1 LEU 18 HG -0.04 -0.00 -0.04 -0.04 1.64 1.52 1xviA1 LEU 18 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.78 1xviA1 LEU 18 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 1xviA1 LEU 19 H -0.00 -0.13 -0.04 -0.55 8.37 7.66 1xviA1 LEU 19 HA 0.01 0.08 0.41 -0.75 4.35 4.09 1xviA1 LEU 19 HB2 0.01 -0.05 -0.03 -0.04 1.64 1.53 1xviA1 LEU 19 HB3 0.01 0.16 -0.06 -0.04 1.64 1.71 1xviA1 LEU 19 HG 0.00 -0.14 0.07 -0.04 1.64 1.53 1xviA1 LEU 19 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 1xviA1 LEU 19 HD23 0.01 0.03 -0.11 -0.04 0.89 0.78 1xviA1 ASP 20 H 0.00 0.11 0.12 -0.55 8.40 8.08 1xviA1 ASP 20 HA -0.03 0.09 0.56 -0.75 4.63 4.50 1xviA1 ASP 20 HB2 -0.02 0.04 0.22 -0.04 2.71 2.91 1xviA1 ASP 20 HB3 -0.09 0.00 0.11 -0.04 2.70 2.68 1xviA1 SER 21 H 0.00 0.17 0.18 -0.55 8.46 8.27 1xviA1 SER 21 HA 0.03 0.06 0.21 -0.75 4.49 4.04 1xviA1 SER 21 HB2 0.07 0.05 0.05 -0.04 3.95 4.07 1xviA1 SER 21 HB3 0.05 0.06 0.15 -0.04 3.93 4.14 1xviA1 HIS 22 H -0.11 -0.08 -0.16 -0.55 8.41 7.52 1xviA1 HIS 22 HA 0.06 0.23 0.86 -0.75 4.63 5.03 1xviA1 HIS 22 HB2 0.07 0.01 0.04 -0.04 3.26 3.35 1xviA1 HIS 22 HB3 0.05 0.01 0.01 -0.04 3.20 3.23 1xviA1 HIS 22 HD2 0.05 -0.01 0.04 -0.04 6.97 7.01 1xviA1 HIS 22 HE1 0.08 0.00 0.00 -0.04 7.75 7.79 1xviA1 SER 23 H -0.53 -0.11 -0.15 -0.55 8.46 7.13 1xviA1 SER 23 HA 0.15 0.07 -0.00 -0.75 4.49 3.95 1xviA1 SER 23 HB2 -0.42 -0.03 0.12 -0.04 3.95 3.58 1xviA1 SER 23 HB3 -0.09 0.06 0.08 -0.04 3.93 3.94 1xviA1 TYR 24 H 0.29 0.07 0.10 -0.55 8.29 8.20 1xviA1 TYR 24 HA 0.07 0.17 0.01 -0.75 4.56 4.06 1xviA1 TYR 24 HB2 0.21 0.05 0.18 -0.04 3.06 3.46 1xviA1 TYR 24 HB3 0.18 -0.14 0.30 -0.04 2.98 3.27 1xviA1 TYR 24 HD2 0.09 -0.03 0.04 -0.04 7.15 7.21 1xviA1 TYR 24 HE2 0.08 0.03 0.01 -0.04 6.85 6.92 1xviA1 ASP 25 H 0.42 0.16 0.13 -0.55 8.40 8.57 1xviA1 ASP 25 HA -0.13 0.15 0.69 -0.75 4.63 4.58 1xviA1 ASP 25 HB2 -0.57 0.01 0.05 -0.04 2.71 2.15 1xviA1 ASP 25 HB3 -0.50 0.07 0.17 -0.04 2.70 2.40 1xviA1 TRP 26 H 0.21 -0.12 -0.46 -0.55 7.97 7.05 1xviA1 TRP 26 HA 0.05 0.28 0.91 -0.75 4.62 5.10 1xviA1 TRP 26 HB2 0.07 -0.12 0.15 -0.04 3.23 3.29 1xviA1 TRP 26 HB3 0.04 0.08 0.01 -0.04 3.23 3.33 1xviA1 TRP 26 HD1 0.02 -0.08 0.01 -0.04 7.22 7.12 1xviA1 TRP 26 HE1 0.01 0.01 -0.03 -0.04 10.20 10.15 1xviA1 TRP 26 HE3 0.03 0.02 0.03 -0.04 7.59 7.63 1xviA1 TRP 26 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.39 1xviA1 TRP 26 HZ3 0.01 0.03 0.01 -0.04 7.13 7.14 1xviA1 TRP 26 HH2 0.01 0.01 -0.00 -0.04 7.19 7.17 1xviA1 GLN 27 H 0.12 0.38 0.04 -0.55 8.47 8.46 1xviA1 GLN 27 HA 0.10 0.12 0.73 -0.75 4.36 4.56 1xviA1 GLN 27 HB2 0.05 0.18 0.07 -0.04 2.15 2.42 1xviA1 GLN 27 HB3 0.06 -0.11 -0.02 -0.04 2.02 1.91 1xviA1 GLN 27 HG2 0.01 0.03 -0.28 -0.04 2.40 2.12 1xviA1 GLN 27 HG3 0.00 0.02 -0.19 -0.04 2.39 2.18 1xviA1 GLN 27 HE21 0.02 0.03 -0.07 -0.04 6.97 6.91 1xviA1 GLN 27 HE22 0.03 0.10 -0.08 -0.04 7.69 7.70 1xviA1 PRO 28 HA 0.18 0.10 0.45 -0.51 4.44 4.66 1xviA1 PRO 28 HB2 0.07 0.08 0.06 -0.04 2.28 2.44 1xviA1 PRO 28 HB3 0.12 0.05 0.11 -0.04 2.02 2.27 1xviA1 PRO 28 HG2 0.05 0.04 0.11 -0.04 2.03 2.18 1xviA1 PRO 28 HG3 0.08 0.06 0.11 -0.04 2.03 2.24 1xviA1 PRO 28 HD2 0.05 0.02 0.28 -0.04 3.68 4.00 1xviA1 PRO 28 HD3 0.08 0.27 0.33 -0.04 3.65 4.29 1xviA1 ALA 29 H 0.09 0.08 -0.24 -0.55 8.40 7.78 1xviA1 ALA 29 HA 0.18 0.10 0.44 -0.75 4.34 4.30 1xviA1 ALA 29 HB3 0.01 0.02 0.06 -0.04 1.41 1.45 1xviA1 ALA 30 H 0.15 0.36 -0.30 -0.55 8.40 8.05 1xviA1 ALA 30 HA 0.09 0.23 0.31 -0.75 4.34 4.21 1xviA1 ALA 30 HB3 0.08 0.04 0.11 -0.04 1.41 1.60 1xviA1 PRO 31 HA 0.01 0.07 0.54 -0.51 4.44 4.55 1xviA1 PRO 31 HB2 -0.24 0.04 -0.03 -0.04 2.28 2.01 1xviA1 PRO 31 HB3 -0.05 0.02 0.10 -0.04 2.02 2.05 1xviA1 PRO 31 HG2 0.04 0.09 0.08 -0.04 2.03 2.20 1xviA1 PRO 31 HG3 0.04 0.01 0.07 -0.04 2.03 2.11 1xviA1 PRO 31 HD2 0.22 0.21 -0.13 -0.04 3.68 3.94 1xviA1 PRO 31 HD3 0.14 0.10 0.10 -0.04 3.65 3.95 1xviA1 TRP 32 H 0.32 0.21 -0.19 -0.55 7.97 7.77 1xviA1 TRP 32 HA 0.00 0.04 0.50 -0.75 4.62 4.41 1xviA1 TRP 32 HB2 0.01 0.13 0.17 -0.04 3.23 3.49 1xviA1 TRP 32 HB3 0.00 -0.02 0.01 -0.04 3.23 3.18 1xviA1 TRP 32 HD1 0.02 0.13 0.12 -0.04 7.22 7.45 1xviA1 TRP 32 HE1 0.02 0.01 0.02 -0.04 10.20 10.21 1xviA1 TRP 32 HE3 0.00 0.01 -0.00 -0.04 7.59 7.56 1xviA1 TRP 32 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 1xviA1 TRP 32 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.08 1xviA1 TRP 32 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 1xviA1 LEU 33 H 0.24 0.59 0.06 -0.55 8.37 8.70 1xviA1 LEU 33 HA 0.10 -0.02 0.40 -0.75 4.35 4.07 1xviA1 LEU 33 HB2 0.07 0.30 0.14 -0.04 1.64 2.11 1xviA1 LEU 33 HB3 0.04 -0.05 0.02 -0.04 1.64 1.61 1xviA1 LEU 33 HG 0.10 0.09 0.08 -0.04 1.64 1.86 1xviA1 LEU 33 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.81 1xviA1 LEU 33 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.82 1xviA1 THR 34 H 0.07 0.59 -0.13 -0.55 8.28 8.26 1xviA1 THR 34 HA 0.01 0.11 0.55 -0.75 4.39 4.31 1xviA1 THR 34 HB 0.02 0.06 0.20 -0.04 4.32 4.56 1xviA1 THR 34 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.14 1xviA1 ARG 35 H 0.03 0.44 -0.11 -0.55 8.46 8.26 1xviA1 ARG 35 HA 0.00 0.00 0.51 -0.75 4.34 4.10 1xviA1 ARG 35 HB2 0.01 0.18 0.24 -0.04 1.90 2.29 1xviA1 ARG 35 HB3 0.00 -0.04 0.02 -0.04 1.80 1.74 1xviA1 ARG 35 HG2 -0.03 -0.04 0.07 -0.04 1.67 1.62 1xviA1 ARG 35 HG3 -0.05 0.09 0.11 -0.04 1.67 1.78 1xviA1 ARG 35 HD2 -0.10 -0.01 0.02 -0.04 3.22 3.10 1xviA1 ARG 35 HD3 -0.06 -0.03 0.01 -0.04 3.22 3.11 1xviA1 LEU 36 H 0.06 0.46 -0.09 -0.55 8.37 8.25 1xviA1 LEU 36 HA 0.03 0.02 0.50 -0.75 4.35 4.14 1xviA1 LEU 36 HB2 0.05 0.03 0.17 -0.04 1.64 1.86 1xviA1 LEU 36 HB3 0.02 0.19 -0.02 -0.04 1.64 1.79 1xviA1 LEU 36 HG 0.04 -0.01 0.02 -0.04 1.64 1.65 1xviA1 LEU 36 HD13 0.12 0.01 -0.06 -0.04 0.93 0.95 1xviA1 LEU 36 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.82 1xviA1 ARG 37 H 0.02 0.57 -0.15 -0.55 8.46 8.35 1xviA1 ARG 37 HA -0.01 -0.03 0.42 -0.75 4.34 3.97 1xviA1 ARG 37 HB2 -0.00 0.07 0.16 -0.04 1.90 2.09 1xviA1 ARG 37 HB3 -0.00 0.17 0.19 -0.04 1.80 2.11 1xviA1 ARG 37 HG2 -0.01 -0.04 -0.05 -0.04 1.67 1.54 1xviA1 ARG 37 HG3 -0.02 -0.10 0.05 -0.04 1.67 1.56 1xviA1 ARG 37 HD2 -0.02 0.06 0.08 -0.04 3.22 3.30 1xviA1 ARG 37 HD3 -0.01 0.01 0.05 -0.04 3.22 3.23 1xviA1 GLU 38 H 0.01 0.42 -0.18 -0.55 8.60 8.30 1xviA1 GLU 38 HA 0.00 0.03 0.46 -0.75 4.29 4.02 1xviA1 GLU 38 HB2 0.00 0.12 0.12 -0.04 2.09 2.30 1xviA1 GLU 38 HB3 -0.00 -0.07 0.06 -0.04 1.99 1.94 1xviA1 GLU 38 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.27 1xviA1 GLU 38 HG3 0.00 0.29 0.09 -0.04 2.34 2.69 1xviA1 ALA 39 H 0.01 0.34 -0.31 -0.55 8.40 7.89 1xviA1 ALA 39 HA 0.00 0.06 0.60 -0.75 4.34 4.25 1xviA1 ALA 39 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1xviA1 ASN 40 H 0.00 0.28 -0.69 -0.55 8.53 7.58 1xviA1 ASN 40 HA 0.00 0.05 0.29 -0.75 4.76 4.35 1xviA1 ASN 40 HB2 0.01 -0.02 -0.09 -0.04 2.88 2.74 1xviA1 ASN 40 HB3 0.01 0.11 0.27 -0.04 2.79 3.13 1xviA1 ASN 40 HD21 0.04 -0.01 0.01 -0.04 7.03 7.04 1xviA1 ASN 40 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 1xviA1 VAL 41 H -0.01 0.63 -0.09 -0.55 8.24 8.22 1xviA1 VAL 41 HA -0.04 0.33 0.77 -0.75 4.13 4.43 1xviA1 VAL 41 HB -0.00 -0.09 0.13 -0.04 2.12 2.12 1xviA1 VAL 41 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.78 1xviA1 VAL 41 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.76 1xviA1 PRO 42 HA -0.05 0.02 0.39 -0.51 4.44 4.29 1xviA1 PRO 42 HB2 -0.12 -0.04 -0.08 -0.04 2.28 2.00 1xviA1 PRO 42 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 1xviA1 PRO 42 HG2 -0.29 -0.04 0.02 -0.04 2.03 1.68 1xviA1 PRO 42 HG3 -0.09 0.04 0.01 -0.04 2.03 1.94 1xviA1 PRO 42 HD2 -0.11 0.42 0.12 -0.04 3.68 4.06 1xviA1 PRO 42 HD3 -0.05 0.10 -0.32 -0.04 3.65 3.34 1xviA1 VAL 43 H -0.06 0.18 0.18 -0.55 8.24 7.99 1xviA1 VAL 43 HA -0.10 0.19 0.95 -0.75 4.13 4.42 1xviA1 VAL 43 HB -0.03 -0.01 0.16 -0.04 2.12 2.20 1xviA1 VAL 43 HG13 -0.03 -0.05 -0.18 -0.04 0.97 0.67 1xviA1 VAL 43 HG23 -0.02 0.04 -0.05 -0.04 0.95 0.88 1xviA1 ILE 44 H -0.26 1.02 0.30 -0.55 8.25 8.77 1xviA1 ILE 44 HA -0.10 0.30 0.83 -0.75 4.18 4.45 1xviA1 ILE 44 HB -0.79 -0.03 0.10 -0.04 1.89 1.13 1xviA1 ILE 44 HG12 -0.08 -0.05 -0.13 -0.04 1.49 1.19 1xviA1 ILE 44 HG13 -0.16 0.03 -0.27 -0.04 1.21 0.77 1xviA1 ILE 44 HG23 0.03 -0.00 -0.36 -0.04 0.93 0.56 1xviA1 ILE 44 HD13 -0.62 0.03 -0.15 -0.04 0.88 0.11 1xviA1 LEU 45 H -0.03 0.31 0.18 -0.55 8.37 8.28 1xviA1 LEU 45 HA 0.01 0.14 0.62 -0.75 4.35 4.36 1xviA1 LEU 45 HB2 -0.00 -0.02 0.10 -0.04 1.64 1.68 1xviA1 LEU 45 HB3 0.00 -0.08 0.01 -0.04 1.64 1.54 1xviA1 LEU 45 HG -0.02 0.17 0.02 -0.04 1.64 1.77 1xviA1 LEU 45 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1xviA1 LEU 45 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1xviA1 CYS 46 H 0.04 0.61 0.36 -0.55 8.50 8.96 1xviA1 CYS 46 HA 0.06 0.00 0.99 -0.75 4.58 4.88 1xviA1 CYS 46 HB2 0.17 0.00 -0.19 -0.04 2.97 2.91 1xviA1 CYS 46 HB3 0.09 0.00 -0.10 -0.04 2.97 2.91 1xviA1 SER 47 H 0.01 0.60 0.23 -0.55 8.46 8.75 1xviA1 SER 47 HA -0.02 0.14 0.82 -0.75 4.49 4.68 1xviA1 SER 47 HB2 -0.00 0.11 -0.30 -0.04 3.95 3.71 1xviA1 SER 47 HB3 -0.02 0.09 -0.03 -0.04 3.93 3.93 1xviA1 SER 48 H -0.06 0.22 0.18 -0.55 8.46 8.25 1xviA1 SER 48 HA -0.16 -0.05 0.72 -0.75 4.49 4.25 1xviA1 SER 48 HB2 -0.62 0.07 0.03 -0.04 3.95 3.39 1xviA1 SER 48 HB3 -0.21 0.08 0.08 -0.04 3.93 3.83 1xviA1 LYS 49 H -0.05 -0.01 -0.08 -0.55 8.42 7.72 1xviA1 LYS 49 HA -0.03 0.12 0.33 -0.75 4.32 3.99 1xviA1 LYS 49 HB2 -0.02 -0.01 -0.01 -0.04 1.87 1.79 1xviA1 LYS 49 HB3 -0.02 0.02 0.02 -0.04 1.79 1.76 1xviA1 LYS 49 HG2 0.04 0.07 0.03 -0.04 1.46 1.56 1xviA1 LYS 49 HG3 0.01 -0.08 0.05 -0.04 1.46 1.41 1xviA1 LYS 49 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1xviA1 LYS 49 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 1xviA1 LYS 49 HE2 0.06 0.06 -0.02 -0.04 2.99 3.04 1xviA1 LYS 49 HE3 0.03 -0.04 0.00 -0.04 2.99 2.94 1xviA1 THR 50 H -0.11 0.16 0.16 -0.55 8.28 7.94 1xviA1 THR 50 HA -0.15 0.07 0.38 -0.75 4.39 3.93 1xviA1 THR 50 HB -0.28 0.06 0.30 -0.04 4.32 4.35 1xviA1 THR 50 HG23 -0.67 0.03 -0.00 -0.04 1.22 0.54 1xviA1 SER 51 H -0.08 0.13 0.16 -0.55 8.46 8.12 1xviA1 SER 51 HA -0.04 0.10 0.34 -0.75 4.49 4.14 1xviA1 SER 51 HB2 -0.04 0.02 0.02 -0.04 3.95 3.91 1xviA1 SER 51 HB3 -0.05 -0.03 0.09 -0.04 3.93 3.90 1xviA1 ALA 52 H -0.06 0.16 -0.10 -0.55 8.40 7.86 1xviA1 ALA 52 HA -0.02 0.13 0.42 -0.75 4.34 4.11 1xviA1 ALA 52 HB3 -0.04 0.07 0.08 -0.04 1.41 1.48 1xviA1 GLU 53 H -0.05 0.13 -0.30 -0.55 8.60 7.83 1xviA1 GLU 53 HA -0.02 0.06 0.38 -0.75 4.29 3.95 1xviA1 GLU 53 HB2 -0.05 0.05 -0.05 -0.04 2.09 2.00 1xviA1 GLU 53 HB3 -0.02 0.04 0.02 -0.04 1.99 1.98 1xviA1 GLU 53 HG2 -0.00 0.01 -0.10 -0.04 2.34 2.21 1xviA1 GLU 53 HG3 -0.04 0.02 -0.05 -0.04 2.34 2.23 1xviA1 MET 54 H -0.02 0.61 -0.16 -0.55 8.47 8.35 1xviA1 MET 54 HA 0.01 -0.04 0.25 -0.75 4.52 3.99 1xviA1 MET 54 HB2 -0.02 0.08 -0.03 -0.04 2.15 2.14 1xviA1 MET 54 HB3 -0.01 0.03 -0.13 -0.04 2.03 1.88 1xviA1 MET 54 HG2 -0.02 0.02 -0.22 -0.04 2.63 2.37 1xviA1 MET 54 HG3 -0.02 0.04 -0.16 -0.04 2.56 2.38 1xviA1 MET 54 HE3 0.00 0.03 -0.19 -0.04 2.10 1.90 1xviA1 LEU 55 H 0.00 0.53 -0.29 -0.55 8.37 8.07 1xviA1 LEU 55 HA -0.02 0.06 0.46 -0.75 4.35 4.09 1xviA1 LEU 55 HB2 0.00 0.07 0.13 -0.04 1.64 1.80 1xviA1 LEU 55 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.56 1xviA1 LEU 55 HG -0.03 0.01 -0.00 -0.04 1.64 1.58 1xviA1 LEU 55 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.75 1xviA1 LEU 55 HD23 -0.04 0.00 -0.03 -0.04 0.89 0.78 1xviA1 TYR 56 H 0.12 0.43 -0.21 -0.55 8.29 8.08 1xviA1 TYR 56 HA -0.06 0.04 0.51 -0.75 4.56 4.30 1xviA1 TYR 56 HB2 -0.05 0.07 0.17 -0.04 3.06 3.20 1xviA1 TYR 56 HB3 -0.05 0.11 0.18 -0.04 2.98 3.18 1xviA1 TYR 56 HD2 -0.07 0.02 -0.13 -0.04 7.15 6.93 1xviA1 TYR 56 HE2 -0.10 0.03 -0.05 -0.04 6.85 6.68 1xviA1 LEU 57 H 0.11 0.54 -0.03 -0.55 8.37 8.44 1xviA1 LEU 57 HA 0.04 0.05 0.40 -0.75 4.35 4.09 1xviA1 LEU 57 HB2 0.03 0.00 0.06 -0.04 1.64 1.69 1xviA1 LEU 57 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.57 1xviA1 LEU 57 HG 0.11 0.15 -0.00 -0.04 1.64 1.85 1xviA1 LEU 57 HD13 0.03 -0.04 -0.13 -0.04 0.93 0.75 1xviA1 LEU 57 HD23 0.09 0.00 -0.05 -0.04 0.89 0.89 1xviA1 GLN 58 H -0.02 0.70 -0.11 -0.55 8.47 8.50 1xviA1 GLN 58 HA -0.04 -0.01 0.31 -0.75 4.36 3.88 1xviA1 GLN 58 HB2 -0.03 0.12 0.09 -0.04 2.15 2.29 1xviA1 GLN 58 HB3 -0.05 0.08 0.03 -0.04 2.02 2.04 1xviA1 GLN 58 HG2 -0.05 -0.20 -0.53 -0.04 2.40 1.58 1xviA1 GLN 58 HG3 -0.04 0.00 -0.05 -0.04 2.39 2.26 1xviA1 GLN 58 HE21 -0.06 0.50 -0.14 -0.04 6.97 7.22 1xviA1 GLN 58 HE22 -0.05 0.01 -0.11 -0.04 7.69 7.50 1xviA1 LYS 59 H -0.12 0.46 -0.36 -0.55 8.42 7.86 1xviA1 LYS 59 HA -0.11 -0.07 0.51 -0.75 4.32 3.90 1xviA1 LYS 59 HB2 -0.14 0.03 0.15 -0.04 1.87 1.87 1xviA1 LYS 59 HB3 -0.28 0.14 0.21 -0.04 1.79 1.81 1xviA1 LYS 59 HG2 -0.22 0.02 -0.10 -0.04 1.46 1.12 1xviA1 LYS 59 HG3 -0.13 -0.03 0.08 -0.04 1.46 1.34 1xviA1 LYS 59 HD2 -0.15 -0.01 0.00 -0.04 1.69 1.50 1xviA1 LYS 59 HD3 -0.11 -0.01 0.01 -0.04 1.68 1.53 1xviA1 LYS 59 HE2 -0.15 -0.04 -0.00 -0.04 2.99 2.76 1xviA1 LYS 59 HE3 -0.22 0.05 0.03 -0.04 2.99 2.81 1xviA1 THR 60 H -0.23 0.47 -0.03 -0.55 8.28 7.95 1xviA1 THR 60 HA -0.24 0.09 0.47 -0.75 4.39 3.95 1xviA1 THR 60 HB -0.18 -0.01 0.08 -0.04 4.32 4.18 1xviA1 THR 60 HG23 -0.39 0.07 0.10 -0.04 1.22 0.96 1xviA1 LEU 61 H -0.07 0.35 -0.41 -0.55 8.37 7.69 1xviA1 LEU 61 HA 0.00 0.01 0.62 -0.75 4.35 4.23 1xviA1 LEU 61 HB2 -0.02 0.09 0.04 -0.04 1.64 1.70 1xviA1 LEU 61 HB3 0.00 -0.02 0.01 -0.04 1.64 1.60 1xviA1 LEU 61 HG -0.01 0.05 -0.12 -0.04 1.64 1.52 1xviA1 LEU 61 HD13 -0.00 -0.03 -0.18 -0.04 0.93 0.67 1xviA1 LEU 61 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.75 1xviA1 GLY 62 H -0.06 0.32 -0.28 -0.55 8.43 7.86 1xviA1 GLY 62 HA2 -0.03 0.03 0.32 -0.51 4.01 3.82 1xviA1 GLY 62 HA3 -0.00 0.14 0.66 -0.51 4.01 4.30 1xviA1 LEU 63 H -0.04 0.54 0.11 -0.55 8.37 8.43 1xviA1 LEU 63 HA -0.03 0.26 0.57 -0.75 4.35 4.40 1xviA1 LEU 63 HB2 -0.04 -0.06 0.05 -0.04 1.64 1.56 1xviA1 LEU 63 HB3 -0.04 0.03 0.15 -0.04 1.64 1.74 1xviA1 LEU 63 HG -0.01 0.03 -0.36 -0.04 1.64 1.26 1xviA1 LEU 63 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 1xviA1 LEU 63 HD23 -0.01 0.03 -0.09 -0.04 0.89 0.77 1xviA1 GLN 64 H -0.05 0.08 -0.16 -0.55 8.47 7.80 1xviA1 GLN 64 HA -0.06 -0.02 0.31 -0.75 4.36 3.83 1xviA1 GLN 64 HB2 -0.07 -0.05 0.06 -0.04 2.15 2.05 1xviA1 GLN 64 HB3 -0.05 0.06 0.04 -0.04 2.02 2.03 1xviA1 GLN 64 HG2 -0.04 0.05 -0.19 -0.04 2.40 2.18 1xviA1 GLN 64 HG3 -0.05 -0.04 0.04 -0.04 2.39 2.29 1xviA1 GLN 64 HE21 -0.05 -0.01 -0.01 -0.04 6.97 6.86 1xviA1 GLN 64 HE22 -0.05 -0.02 -0.01 -0.04 7.69 7.58 1xviA1 GLY 65 H -0.06 0.12 0.17 -0.55 8.43 8.12 1xviA1 GLY 65 HA2 -0.05 -0.05 0.40 -0.51 4.01 3.81 1xviA1 GLY 65 HA3 -0.05 0.19 0.80 -0.51 4.01 4.45 1xviA1 LEU 66 H -0.07 0.33 -0.04 -0.55 8.37 8.04 1xviA1 LEU 66 HA -0.16 0.08 0.81 -0.75 4.35 4.32 1xviA1 LEU 66 HB2 -0.07 0.12 0.13 -0.04 1.64 1.79 1xviA1 LEU 66 HB3 -0.08 0.05 0.06 -0.04 1.64 1.62 1xviA1 LEU 66 HG -0.05 0.05 -0.10 -0.04 1.64 1.50 1xviA1 LEU 66 HD13 -0.04 -0.02 0.06 -0.04 0.93 0.88 1xviA1 LEU 66 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.79 1xviA1 PRO 67 HA -0.11 0.24 0.30 -0.51 4.44 4.35 1xviA1 PRO 67 HB2 0.04 -0.04 -0.06 -0.04 2.28 2.18 1xviA1 PRO 67 HB3 0.01 0.11 0.13 -0.04 2.02 2.23 1xviA1 PRO 67 HG2 -0.26 0.07 0.05 -0.04 2.03 1.84 1xviA1 PRO 67 HG3 -1.15 -0.16 0.08 -0.04 2.03 0.76 1xviA1 PRO 67 HD2 -0.08 0.12 0.14 -0.04 3.68 3.81 1xviA1 PRO 67 HD3 -0.37 0.10 0.22 -0.04 3.65 3.56 1xviA1 LEU 68 H 0.01 0.40 0.30 -0.55 8.37 8.54 1xviA1 LEU 68 HA 0.03 0.14 0.38 -0.75 4.35 4.15 1xviA1 LEU 68 HB2 0.00 -0.01 0.07 -0.04 1.64 1.67 1xviA1 LEU 68 HB3 -0.02 0.15 0.00 -0.04 1.64 1.73 1xviA1 LEU 68 HG -0.02 0.02 -0.08 -0.04 1.64 1.52 1xviA1 LEU 68 HD13 -0.01 -0.04 -0.40 -0.04 0.93 0.44 1xviA1 LEU 68 HD23 -0.03 -0.00 -0.22 -0.04 0.89 0.61 1xviA1 ILE 69 H 0.06 0.79 0.32 -0.55 8.25 8.87 1xviA1 ILE 69 HA 0.06 0.27 1.01 -0.75 4.18 4.76 1xviA1 ILE 69 HB 0.10 -0.16 0.25 -0.04 1.89 2.03 1xviA1 ILE 69 HG12 0.17 0.09 -0.11 -0.04 1.49 1.59 1xviA1 ILE 69 HG13 0.20 0.01 -0.30 -0.04 1.21 1.08 1xviA1 ILE 69 HG23 0.05 -0.01 -0.04 -0.04 0.93 0.88 1xviA1 ILE 69 HD13 0.25 0.01 -0.12 -0.04 0.88 0.98 1xviA1 ALA 70 H 0.00 0.70 0.24 -0.55 8.40 8.80 1xviA1 ALA 70 HA -0.02 0.17 0.79 -0.75 4.34 4.52 1xviA1 ALA 70 HB3 -0.03 -0.01 -0.14 -0.04 1.41 1.19 1xviA1 GLU 71 H -0.05 0.72 -0.07 -0.55 8.60 8.64 1xviA1 GLU 71 HA -0.07 0.32 0.21 -0.75 4.29 3.99 1xviA1 GLU 71 HB2 -0.00 -0.01 -0.32 -0.04 2.09 1.71 1xviA1 GLU 71 HB3 0.03 0.07 0.01 -0.04 1.99 2.07 1xviA1 GLU 71 HG2 -0.03 0.16 -0.09 -0.04 2.34 2.34 1xviA1 GLU 71 HG3 -0.05 -0.03 -0.04 -0.04 2.34 2.17 1xviA1 ASN 72 H -0.07 0.40 0.05 -0.55 8.53 8.37 1xviA1 ASN 72 HA -0.04 -0.02 0.13 -0.75 4.76 4.08 1xviA1 ASN 72 HB2 -0.05 0.13 -0.40 -0.04 2.88 2.52 1xviA1 ASN 72 HB3 -0.03 0.03 0.14 -0.04 2.79 2.89 1xviA1 ASN 72 HD21 -0.29 0.02 -0.08 -0.04 7.03 6.64 1xviA1 ASN 72 HD22 -0.24 0.03 -0.17 -0.04 7.74 7.33 1xviA1 GLY 73 H -0.01 0.41 -0.46 -0.55 8.43 7.82 1xviA1 GLY 73 HA2 0.01 0.04 0.20 -0.51 4.01 3.76 1xviA1 GLY 73 HA3 0.00 0.06 0.25 -0.51 4.01 3.82 1xviA1 ALA 74 H -0.01 0.50 -0.28 -0.55 8.40 8.06 1xviA1 ALA 74 HA -0.02 0.04 0.58 -0.75 4.34 4.19 1xviA1 ALA 74 HB3 0.01 -0.02 0.15 -0.04 1.41 1.50 1xviA1 VAL 75 H -0.02 0.34 -0.28 -0.55 8.24 7.73 1xviA1 VAL 75 HA -0.05 0.31 0.81 -0.75 4.13 4.45 1xviA1 VAL 75 HB -0.02 -0.16 -0.08 -0.04 2.12 1.82 1xviA1 VAL 75 HG13 -0.04 0.00 -0.22 -0.04 0.97 0.68 1xviA1 VAL 75 HG23 -0.01 -0.03 -0.23 -0.04 0.95 0.63 1xviA1 ILE 76 H -0.08 0.70 0.19 -0.55 8.25 8.51 1xviA1 ILE 76 HA 0.01 0.21 1.07 -0.75 4.18 4.72 1xviA1 ILE 76 HB -0.21 -0.04 0.17 -0.04 1.89 1.77 1xviA1 ILE 76 HG12 0.04 -0.03 -0.01 -0.04 1.49 1.44 1xviA1 ILE 76 HG13 -0.08 -0.04 -0.41 -0.04 1.21 0.64 1xviA1 ILE 76 HG23 0.15 0.02 -0.17 -0.04 0.93 0.88 1xviA1 ILE 76 HD13 -0.23 -0.00 -0.04 -0.04 0.88 0.57 1xviA1 GLN 77 H 0.01 0.36 0.17 -0.55 8.47 8.46 1xviA1 GLN 77 HA -0.04 0.13 0.91 -0.75 4.36 4.61 1xviA1 GLN 77 HB2 -0.04 -0.13 0.05 -0.04 2.15 1.99 1xviA1 GLN 77 HB3 -0.03 -0.10 0.14 -0.04 2.02 1.99 1xviA1 GLN 77 HG2 -0.06 -0.06 -0.05 -0.04 2.40 2.19 1xviA1 GLN 77 HG3 -0.07 0.32 -0.14 -0.04 2.39 2.47 1xviA1 GLN 77 HE21 -0.15 -0.09 -0.04 -0.04 6.97 6.65 1xviA1 GLN 77 HE22 -0.12 0.12 -0.00 -0.04 7.69 7.65 1xviA1 LEU 78 H -0.01 0.63 0.27 -0.55 8.37 8.71 1xviA1 LEU 78 HA 0.18 0.05 0.59 -0.75 4.35 4.42 1xviA1 LEU 78 HB2 0.20 0.11 -0.02 -0.04 1.64 1.88 1xviA1 LEU 78 HB3 0.54 0.07 -0.03 -0.04 1.64 2.17 1xviA1 LEU 78 HG 0.93 -0.02 -0.10 -0.04 1.64 2.40 1xviA1 LEU 78 HD13 0.09 -0.01 -0.38 -0.04 0.93 0.59 1xviA1 LEU 78 HD23 0.63 -0.01 -0.19 -0.04 0.89 1.28 1xviA1 ALA 79 H -1.22 0.09 0.08 -0.55 8.40 6.80 1xviA1 ALA 79 HA -0.41 0.18 0.37 -0.75 4.34 3.73 1xviA1 ALA 79 HB3 -1.57 0.01 0.12 -0.04 1.41 -0.07 1xviA1 GLU 80 H -0.13 0.65 0.23 -0.55 8.60 8.81 1xviA1 GLU 80 HA 0.14 0.02 0.50 -0.75 4.29 4.20 1xviA1 GLU 80 HB2 -0.05 0.20 0.35 -0.04 2.09 2.55 1xviA1 GLU 80 HB3 -0.03 -0.01 0.09 -0.04 1.99 1.99 1xviA1 GLU 80 HG2 0.02 -0.00 -0.03 -0.04 2.34 2.28 1xviA1 GLU 80 HG3 0.04 -0.04 0.10 -0.04 2.34 2.40 1xviA1 GLN 81 H -0.13 0.14 -0.28 -0.55 8.47 7.65 1xviA1 GLN 81 HA -0.00 0.12 0.42 -0.75 4.36 4.15 1xviA1 GLN 81 HB2 -0.00 0.01 0.06 -0.04 2.15 2.18 1xviA1 GLN 81 HB3 0.12 0.04 0.12 -0.04 2.02 2.26 1xviA1 GLN 81 HG2 0.01 -0.03 -0.07 -0.04 2.40 2.27 1xviA1 GLN 81 HG3 0.02 0.05 0.01 -0.04 2.39 2.43 1xviA1 GLN 81 HE21 0.01 0.01 0.01 -0.04 6.97 6.97 1xviA1 GLN 81 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 1xviA1 TRP 82 H 0.14 0.54 -0.60 -0.55 7.97 7.50 1xviA1 TRP 82 HA -0.10 0.19 0.79 -0.75 4.62 4.75 1xviA1 TRP 82 HB2 0.18 0.17 0.07 -0.04 3.23 3.61 1xviA1 TRP 82 HB3 0.08 -0.06 0.16 -0.04 3.23 3.37 1xviA1 TRP 82 HD1 -0.08 0.11 -0.50 -0.04 7.22 6.70 1xviA1 TRP 82 HE1 -0.28 0.09 -0.07 -0.04 10.20 9.90 1xviA1 TRP 82 HE3 0.22 0.02 0.03 -0.04 7.59 7.81 1xviA1 TRP 82 HZ2 -1.92 0.07 -0.02 -0.04 7.44 5.53 1xviA1 TRP 82 HZ3 0.27 0.03 0.02 -0.04 7.13 7.40 1xviA1 TRP 82 HH2 -0.30 0.05 0.05 -0.04 7.19 6.95 1xviA1 GLN 83 H -0.30 0.25 -0.37 -0.55 8.47 7.50 1xviA1 GLN 83 HA -1.53 0.09 0.33 -0.75 4.36 2.50 1xviA1 GLN 83 HB2 -0.26 0.01 0.01 -0.04 2.15 1.87 1xviA1 GLN 83 HB3 -0.37 0.00 0.06 -0.04 2.02 1.67 1xviA1 GLN 83 HG2 -0.31 -0.02 0.03 -0.04 2.40 2.06 1xviA1 GLN 83 HG3 -1.14 0.05 0.02 -0.04 2.39 1.28 1xviA1 GLN 83 HE21 -0.04 -0.05 0.01 -0.04 6.97 6.84 1xviA1 GLN 83 HE22 -0.04 -0.03 0.05 -0.04 7.69 7.62 1xviA1 GLU 84 H -0.09 0.10 -0.38 -0.55 8.60 7.69 1xviA1 GLU 84 HA -0.04 0.00 0.44 -0.75 4.29 3.95 1xviA1 GLU 84 HB2 -0.04 0.00 0.07 -0.04 2.09 2.08 1xviA1 GLU 84 HB3 -0.05 0.00 0.03 -0.04 1.99 1.92 1xviA1 GLU 84 HG2 -0.07 -0.04 -0.17 -0.04 2.34 2.02 1xviA1 GLU 84 HG3 -0.08 -0.02 -0.28 -0.04 2.34 1.92 1xviA1 ILE 85 H 0.05 0.47 -0.40 -0.55 8.25 7.82 1xviA1 ILE 85 HA 0.01 0.09 0.66 -0.75 4.18 4.19 1xviA1 ILE 85 HB 0.27 0.12 0.09 -0.04 1.89 2.32 1xviA1 ILE 85 HG12 -0.14 -0.12 -0.05 -0.04 1.49 1.14 1xviA1 ILE 85 HG13 -0.53 -0.00 0.00 -0.04 1.21 0.64 1xviA1 ILE 85 HG23 0.24 0.03 -0.15 -0.04 0.93 1.01 1xviA1 ILE 85 HD13 -0.32 0.03 -0.06 -0.04 0.88 0.49 1xviA1 ASP 86 H 0.08 0.15 0.15 -0.55 8.40 8.23 1xviA1 ASP 86 HA 0.10 0.00 0.42 -0.75 4.63 4.40 1xviA1 ASP 86 HB2 0.07 0.00 0.15 -0.04 2.71 2.88 1xviA1 ASP 86 HB3 0.12 -0.01 0.14 -0.04 2.70 2.91 1xviA1 GLY 87 H 0.12 0.18 0.19 -0.55 8.43 8.37 1xviA1 GLY 87 HA2 0.04 -0.00 0.28 -0.51 4.01 3.83 1xviA1 GLY 87 HA3 0.05 0.14 0.68 -0.51 4.01 4.37 1xviA1 PHE 88 H 0.30 0.52 -0.06 -0.55 8.34 8.55 1xviA1 PHE 88 HA 0.11 -0.05 0.28 -0.75 4.62 4.21 1xviA1 PHE 88 HB2 0.16 0.22 0.08 -0.04 3.15 3.57 1xviA1 PHE 88 HB3 0.09 0.02 0.08 -0.04 3.06 3.21 1xviA1 PHE 88 HD2 0.12 0.00 -0.21 -0.04 7.28 7.15 1xviA1 PHE 88 HE2 0.03 0.07 -0.08 -0.04 7.38 7.37 1xviA1 PHE 88 HZ 0.02 0.00 0.01 -0.04 7.32 7.31 1xviA1 PRO 89 HA -1.33 0.06 0.31 -0.51 4.44 2.97 1xviA1 PRO 89 HB2 -0.48 -0.02 0.03 -0.04 2.28 1.77 1xviA1 PRO 89 HB3 -1.20 0.04 0.07 -0.04 2.02 0.89 1xviA1 PRO 89 HG2 -0.23 -0.01 0.03 -0.04 2.03 1.78 1xviA1 PRO 89 HG3 -0.26 0.01 0.07 -0.04 2.03 1.81 1xviA1 PRO 89 HD2 -0.14 0.09 0.22 -0.04 3.68 3.81 1xviA1 PRO 89 HD3 -0.17 0.12 0.35 -0.04 3.65 3.91 1xviA1 ARG 90 H -0.13 0.46 0.09 -0.55 8.46 8.32 1xviA1 ARG 90 HA -0.08 0.21 1.01 -0.75 4.34 4.73 1xviA1 ARG 90 HB2 -0.11 -0.01 -0.26 -0.04 1.90 1.47 1xviA1 ARG 90 HB3 -0.09 -0.02 0.00 -0.04 1.80 1.66 1xviA1 ARG 90 HG2 -0.06 -0.06 -0.33 -0.04 1.67 1.17 1xviA1 ARG 90 HG3 -0.07 0.16 -0.19 -0.04 1.67 1.53 1xviA1 ARG 90 HD2 -0.05 -0.14 -0.17 -0.04 3.22 2.82 1xviA1 ARG 90 HD3 -0.07 0.04 -0.12 -0.04 3.22 3.03 1xviA1 ILE 91 H -0.11 0.59 0.27 -0.55 8.25 8.45 1xviA1 ILE 91 HA -0.11 0.18 0.97 -0.75 4.18 4.46 1xviA1 ILE 91 HB -0.39 -0.04 0.12 -0.04 1.89 1.54 1xviA1 ILE 91 HG12 -0.15 0.03 -0.02 -0.04 1.49 1.30 1xviA1 ILE 91 HG13 -0.16 -0.01 -0.26 -0.04 1.21 0.73 1xviA1 ILE 91 HG23 -0.31 -0.01 -0.19 -0.04 0.93 0.39 1xviA1 ILE 91 HD13 -0.71 0.03 -0.05 -0.04 0.88 0.11 1xviA1 ILE 92 H -0.08 0.27 0.16 -0.55 8.25 8.06 1xviA1 ILE 92 HA -0.05 0.23 0.82 -0.75 4.18 4.43 1xviA1 ILE 92 HB -0.03 0.03 0.03 -0.04 1.89 1.87 1xviA1 ILE 92 HG12 -0.03 -0.11 -0.09 -0.04 1.49 1.23 1xviA1 ILE 92 HG13 -0.05 -0.07 -0.44 -0.04 1.21 0.61 1xviA1 ILE 92 HG23 -0.01 0.08 -0.11 -0.04 0.93 0.85 1xviA1 ILE 92 HD13 -0.03 0.02 -0.07 -0.04 0.88 0.76 1xviA1 SER 93 H -0.03 0.48 0.30 -0.55 8.46 8.66 1xviA1 SER 93 HA -0.04 0.00 0.61 -0.75 4.49 4.30 1xviA1 SER 93 HB2 -0.02 0.00 0.23 -0.04 3.95 4.12 1xviA1 SER 93 HB3 -0.01 0.00 0.27 -0.04 3.93 4.15 1xviA1 GLY 94 H -0.02 0.17 0.18 -0.55 8.43 8.21 1xviA1 GLY 94 HA2 -0.01 0.12 0.40 -0.51 4.01 4.01 1xviA1 GLY 94 HA3 -0.01 0.05 0.34 -0.51 4.01 3.88 1xviA1 ILE 95 H -0.01 -0.03 -0.32 -0.55 8.25 7.35 1xviA1 ILE 95 HA -0.00 0.11 0.84 -0.75 4.18 4.38 1xviA1 ILE 95 HB -0.00 -0.10 0.16 -0.04 1.89 1.90 1xviA1 ILE 95 HG12 -0.01 0.08 -0.01 -0.04 1.49 1.51 1xviA1 ILE 95 HG13 -0.01 -0.11 -0.02 -0.04 1.21 1.02 1xviA1 ILE 95 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.78 1xviA1 ILE 95 HD13 -0.02 0.01 0.05 -0.04 0.88 0.88 1xviA1 SER 96 H 0.01 0.13 0.09 -0.55 8.46 8.14 1xviA1 SER 96 HA 0.05 0.27 0.63 -0.75 4.49 4.68 1xviA1 SER 96 HB2 0.06 0.02 0.26 -0.04 3.95 4.25 1xviA1 SER 96 HB3 0.03 0.16 0.11 -0.04 3.93 4.18 1xviA1 HIS 97 H 0.17 0.67 0.19 -0.55 8.41 8.90 1xviA1 HIS 97 HA 0.03 0.06 0.34 -0.75 4.63 4.31 1xviA1 HIS 97 HB2 0.09 -0.21 -0.29 -0.04 3.26 2.80 1xviA1 HIS 97 HB3 0.05 0.12 0.05 -0.04 3.20 3.38 1xviA1 HIS 97 HD2 0.04 -0.01 -0.09 -0.04 6.97 6.87 1xviA1 HIS 97 HE1 -0.02 -0.06 0.08 -0.04 7.75 7.70 1xviA1 GLY 98 H 0.08 0.14 -0.10 -0.55 8.43 8.01 1xviA1 GLY 98 HA2 -0.11 0.10 0.39 -0.51 4.01 3.88 1xviA1 GLY 98 HA3 0.01 0.10 0.27 -0.51 4.01 3.88 1xviA1 GLU 99 H -0.01 0.08 -0.28 -0.55 8.60 7.84 1xviA1 GLU 99 HA -0.02 0.10 0.42 -0.75 4.29 4.04 1xviA1 GLU 99 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 1xviA1 GLU 99 HB3 -0.01 0.03 0.09 -0.04 1.99 2.06 1xviA1 GLU 99 HG2 -0.02 0.02 -0.21 -0.04 2.34 2.09 1xviA1 GLU 99 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 1xviA1 ILE 100 H -0.04 0.45 -0.22 -0.55 8.25 7.88 1xviA1 ILE 100 HA -0.04 0.07 0.38 -0.75 4.18 3.83 1xviA1 ILE 100 HB -0.05 0.06 -0.03 -0.04 1.89 1.82 1xviA1 ILE 100 HG12 -0.02 -0.02 -0.19 -0.04 1.49 1.22 1xviA1 ILE 100 HG13 -0.01 -0.00 -0.15 -0.04 1.21 1.00 1xviA1 ILE 100 HG23 -0.02 -0.00 -0.25 -0.04 0.93 0.62 1xviA1 ILE 100 HD13 0.03 -0.01 -0.34 -0.04 0.88 0.52 1xviA1 SER 101 H -0.19 0.64 -0.17 -0.55 8.46 8.20 1xviA1 SER 101 HA -0.04 -0.04 0.41 -0.75 4.49 4.06 1xviA1 SER 101 HB2 -0.21 0.14 0.16 -0.04 3.95 4.00 1xviA1 SER 101 HB3 -0.07 -0.01 -0.04 -0.04 3.93 3.77 1xviA1 LEU 102 H -0.04 0.44 -0.28 -0.55 8.37 7.94 1xviA1 LEU 102 HA 0.00 0.02 0.47 -0.75 4.35 4.09 1xviA1 LEU 102 HB2 -0.01 0.19 0.19 -0.04 1.64 1.96 1xviA1 LEU 102 HB3 -0.00 -0.02 -0.02 -0.04 1.64 1.55 1xviA1 LEU 102 HG -0.02 0.20 0.07 -0.04 1.64 1.86 1xviA1 LEU 102 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.85 1xviA1 LEU 102 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 1xviA1 VAL 103 H -0.01 0.51 -0.10 -0.55 8.24 8.09 1xviA1 VAL 103 HA 0.00 0.03 0.43 -0.75 4.13 3.85 1xviA1 VAL 103 HB -0.03 0.09 0.15 -0.04 2.12 2.28 1xviA1 VAL 103 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.71 1xviA1 VAL 103 HG23 -0.03 0.06 0.03 -0.04 0.95 0.97 1xviA1 LEU 104 H 0.03 0.65 -0.15 -0.55 8.37 8.35 1xviA1 LEU 104 HA 0.18 0.01 0.29 -0.75 4.35 4.07 1xviA1 LEU 104 HB2 0.12 0.08 0.10 -0.04 1.64 1.90 1xviA1 LEU 104 HB3 0.34 -0.06 -0.08 -0.04 1.64 1.80 1xviA1 LEU 104 HG 0.01 0.18 -0.10 -0.04 1.64 1.69 1xviA1 LEU 104 HD13 0.06 -0.03 -0.15 -0.04 0.93 0.77 1xviA1 LEU 104 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.65 1xviA1 ASN 105 H 0.09 0.58 -0.19 -0.55 8.53 8.46 1xviA1 ASN 105 HA 0.10 0.02 0.57 -0.75 4.76 4.70 1xviA1 ASN 105 HB2 0.04 0.14 0.14 -0.04 2.88 3.17 1xviA1 ASN 105 HB3 0.03 -0.03 0.02 -0.04 2.79 2.77 1xviA1 ASN 105 HD21 0.06 -0.12 -0.02 -0.04 7.03 6.91 1xviA1 ASN 105 HD22 0.04 0.42 0.03 -0.04 7.74 8.19 1xviA1 THR 106 H 0.06 0.51 -0.20 -0.55 8.28 8.10 1xviA1 THR 106 HA 0.03 0.03 0.54 -0.75 4.39 4.22 1xviA1 THR 106 HB 0.04 0.08 0.16 -0.04 4.32 4.56 1xviA1 THR 106 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.16 1xviA1 LEU 107 H 0.14 0.56 -0.13 -0.55 8.37 8.40 1xviA1 LEU 107 HA 0.18 0.03 0.37 -0.75 4.35 4.17 1xviA1 LEU 107 HB2 0.41 0.12 0.08 -0.04 1.64 2.21 1xviA1 LEU 107 HB3 0.58 -0.08 -0.04 -0.04 1.64 2.06 1xviA1 LEU 107 HG 0.08 0.17 0.05 -0.04 1.64 1.90 1xviA1 LEU 107 HD13 -0.16 -0.02 -0.12 -0.04 0.93 0.59 1xviA1 LEU 107 HD23 0.13 -0.01 -0.05 -0.04 0.89 0.93 1xviA1 ARG 108 H 0.23 0.44 -0.21 -0.55 8.46 8.37 1xviA1 ARG 108 HA 0.10 -0.04 0.51 -0.75 4.34 4.16 1xviA1 ARG 108 HB2 -0.05 0.02 0.10 -0.04 1.90 1.93 1xviA1 ARG 108 HB3 -0.02 0.04 0.16 -0.04 1.80 1.93 1xviA1 ARG 108 HG2 -0.17 -0.02 -0.09 -0.04 1.67 1.35 1xviA1 ARG 108 HG3 -0.28 0.19 0.10 -0.04 1.67 1.63 1xviA1 ARG 108 HD2 -0.54 0.01 0.08 -0.04 3.22 2.73 1xviA1 ARG 108 HD3 -1.53 -0.06 0.01 -0.04 3.22 1.60 1xviA1 GLU 109 H 0.00 0.55 -0.09 -0.55 8.60 8.52 1xviA1 GLU 109 HA -0.04 0.07 0.52 -0.75 4.29 4.09 1xviA1 GLU 109 HB2 -0.02 0.06 0.16 -0.04 2.09 2.26 1xviA1 GLU 109 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 1xviA1 GLU 109 HG2 -0.00 0.14 0.13 -0.04 2.34 2.56 1xviA1 GLU 109 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.26 1xviA1 LYS 110 H -0.08 0.55 -0.03 -0.55 8.42 8.30 1xviA1 LYS 110 HA -0.19 0.13 0.71 -0.75 4.32 4.21 1xviA1 LYS 110 HB2 -0.04 0.06 0.08 -0.04 1.87 1.93 1xviA1 LYS 110 HB3 -0.06 -0.05 0.03 -0.04 1.79 1.67 1xviA1 LYS 110 HG2 -0.04 -0.02 -0.03 -0.04 1.46 1.33 1xviA1 LYS 110 HG3 -0.02 0.08 0.09 -0.04 1.46 1.56 1xviA1 LYS 110 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1xviA1 LYS 110 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1xviA1 LYS 110 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1xviA1 LYS 110 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 1xviA1 GLU 111 H -0.18 0.41 -0.05 -0.55 8.60 8.24 1xviA1 GLU 111 HA -0.24 0.18 0.84 -0.75 4.29 4.32 1xviA1 GLU 111 HB2 0.03 0.12 0.11 -0.04 2.09 2.31 1xviA1 GLU 111 HB3 -0.44 -0.08 0.08 -0.04 1.99 1.51 1xviA1 GLU 111 HG2 -0.03 0.00 -0.04 -0.04 2.34 2.23 1xviA1 GLU 111 HG3 -0.03 -0.03 -0.31 -0.04 2.34 1.92 1xviA1 HIS 112 H -0.36 0.16 -0.16 -0.55 8.41 7.50 1xviA1 HIS 112 HA -0.10 0.37 0.39 -0.75 4.63 4.53 1xviA1 HIS 112 HB2 -0.15 0.03 -0.03 -0.04 3.26 3.07 1xviA1 HIS 112 HB3 -0.11 -0.06 0.10 -0.04 3.20 3.08 1xviA1 HIS 112 HD2 -0.10 -0.01 -0.26 -0.04 6.97 6.56 1xviA1 HIS 112 HE1 -0.04 -0.02 0.03 -0.04 7.75 7.68 1xviA1 PHE 113 H 0.04 0.11 -0.24 -0.55 8.34 7.70 1xviA1 PHE 113 HA -0.07 0.02 0.57 -0.75 4.62 4.39 1xviA1 PHE 113 HB2 0.27 -0.02 -0.12 -0.04 3.15 3.24 1xviA1 PHE 113 HB3 -0.02 -0.06 -0.16 -0.04 3.06 2.79 1xviA1 PHE 113 HD2 0.27 -0.05 -0.13 -0.04 7.28 7.33 1xviA1 PHE 113 HE2 0.18 0.00 -0.01 -0.04 7.38 7.51 1xviA1 PHE 113 HZ 0.13 -0.00 -0.17 -0.04 7.32 7.24 1xviA1 LYS 114 H -0.32 0.06 0.09 -0.55 8.42 7.68 1xviA1 LYS 114 HA -0.33 0.21 0.69 -0.75 4.32 4.14 1xviA1 LYS 114 HB2 -0.33 -0.12 0.03 -0.04 1.87 1.41 1xviA1 LYS 114 HB3 -0.31 0.05 -0.17 -0.04 1.79 1.32 1xviA1 LYS 114 HG2 -0.17 0.00 -0.02 -0.04 1.46 1.23 1xviA1 LYS 114 HG3 -0.16 0.13 -0.11 -0.04 1.46 1.28 1xviA1 LYS 114 HD2 -0.15 0.11 0.07 -0.04 1.69 1.68 1xviA1 LYS 114 HD3 -0.11 -0.01 0.02 -0.04 1.68 1.54 1xviA1 LYS 114 HE2 -0.12 -0.09 0.08 -0.04 2.99 2.83 1xviA1 LYS 114 HE3 -0.08 -0.05 0.05 -0.04 2.99 2.87 1xviA1 PHE 115 H -0.55 0.44 0.20 -0.55 8.34 7.88 1xviA1 PHE 115 HA -0.24 0.10 0.55 -0.75 4.62 4.28 1xviA1 PHE 115 HB2 0.03 0.08 -0.06 -0.04 3.15 3.15 1xviA1 PHE 115 HB3 -0.53 -0.02 -0.17 -0.04 3.06 2.30 1xviA1 PHE 115 HD2 -0.25 -0.08 -0.59 -0.04 7.28 6.33 1xviA1 PHE 115 HE2 0.07 -0.04 -0.20 -0.04 7.38 7.16 1xviA1 PHE 115 HZ 0.16 0.22 -0.06 -0.04 7.32 7.60 1xviA1 THR 116 H 0.23 0.63 0.24 -0.55 8.28 8.84 1xviA1 THR 116 HA 0.12 0.15 0.88 -0.75 4.39 4.78 1xviA1 THR 116 HB 0.17 -0.04 0.12 -0.04 4.32 4.53 1xviA1 THR 116 HG23 0.38 0.04 -0.10 -0.04 1.22 1.50 1xviA1 THR 117 H 0.26 0.16 0.14 -0.55 8.28 8.29 1xviA1 THR 117 HA 0.33 0.20 1.02 -0.75 4.39 5.18 1xviA1 THR 117 HB 0.19 0.07 0.19 -0.04 4.32 4.73 1xviA1 THR 117 HG23 0.35 0.03 -0.12 -0.04 1.22 1.44 1xviA1 PHE 118 H 0.40 0.65 0.32 -0.55 8.34 9.16 1xviA1 PHE 118 HA 0.20 0.09 0.45 -0.75 4.62 4.60 1xviA1 PHE 118 HB2 0.08 -0.03 0.19 -0.04 3.15 3.35 1xviA1 PHE 118 HB3 0.11 0.05 0.02 -0.04 3.06 3.19 1xviA1 PHE 118 HD2 0.14 0.04 -0.19 -0.04 7.28 7.23 1xviA1 PHE 118 HE2 -0.30 -0.01 -0.14 -0.04 7.38 6.89 1xviA1 PHE 118 HZ -1.67 0.01 -0.11 -0.04 7.32 5.51 1xviA1 ASP 119 H 0.23 0.01 -0.19 -0.55 8.40 7.89 1xviA1 ASP 119 HA 0.13 0.16 0.62 -0.75 4.63 4.79 1xviA1 ASP 119 HB2 0.14 -0.02 -0.01 -0.04 2.71 2.78 1xviA1 ASP 119 HB3 0.14 0.05 0.07 -0.04 2.70 2.92 1xviA1 ASP 120 H 0.16 0.24 -0.35 -0.55 8.40 7.91 1xviA1 ASP 120 HA 0.05 0.12 0.44 -0.75 4.63 4.48 1xviA1 ASP 120 HB2 0.15 0.14 0.09 -0.04 2.71 3.06 1xviA1 ASP 120 HB3 0.07 0.03 0.13 -0.04 2.70 2.88 1xviA1 VAL 121 H -0.00 0.24 -0.46 -0.55 8.24 7.46 1xviA1 VAL 121 HA -0.09 0.18 0.83 -0.75 4.13 4.30 1xviA1 VAL 121 HB -0.38 -0.13 0.07 -0.04 2.12 1.64 1xviA1 VAL 121 HG13 -0.09 0.01 -0.21 -0.04 0.97 0.64 1xviA1 VAL 121 HG23 -0.51 0.02 -0.16 -0.04 0.95 0.26 1xviA1 ASP 122 H -0.17 0.08 0.11 -0.55 8.40 7.87 1xviA1 ASP 122 HA -0.09 0.30 0.82 -0.75 4.63 4.90 1xviA1 ASP 122 HB2 -0.09 -0.10 0.18 -0.04 2.71 2.65 1xviA1 ASP 122 HB3 -0.08 0.14 0.08 -0.04 2.70 2.81 1xviA1 ASP 123 H -0.09 0.21 0.14 -0.55 8.40 8.11 1xviA1 ASP 123 HA -0.14 0.13 0.38 -0.75 4.63 4.25 1xviA1 ASP 123 HB2 -0.08 -0.02 0.08 -0.04 2.71 2.65 1xviA1 ASP 123 HB3 -0.08 0.08 0.05 -0.04 2.70 2.71 1xviA1 ALA 124 H -0.12 0.13 -0.10 -0.55 8.40 7.77 1xviA1 ALA 124 HA -0.11 0.05 0.37 -0.75 4.34 3.89 1xviA1 ALA 124 HB3 -0.10 0.03 0.03 -0.04 1.41 1.34 1xviA1 THR 125 H -0.28 0.14 -0.41 -0.55 8.28 7.18 1xviA1 THR 125 HA -0.41 0.12 0.50 -0.75 4.39 3.84 1xviA1 THR 125 HB -0.63 0.13 0.01 -0.04 4.32 3.78 1xviA1 THR 125 HG23 -1.15 0.02 -0.06 -0.04 1.22 -0.01 1xviA1 ILE 126 H -0.42 0.34 -0.18 -0.55 8.25 7.44 1xviA1 ILE 126 HA -0.57 0.09 0.58 -0.75 4.18 3.52 1xviA1 ILE 126 HB -0.25 0.04 0.10 -0.04 1.89 1.74 1xviA1 ILE 126 HG12 -1.00 -0.05 -0.04 -0.04 1.49 0.35 1xviA1 ILE 126 HG13 -0.66 -0.02 -0.11 -0.04 1.21 0.38 1xviA1 ILE 126 HG23 -0.20 -0.00 -0.16 -0.04 0.93 0.53 1xviA1 ILE 126 HD13 -0.16 0.07 -0.11 -0.04 0.88 0.64 1xviA1 ALA 127 H -0.17 0.66 0.00 -0.55 8.40 8.36 1xviA1 ALA 127 HA -0.03 -0.04 0.29 -0.75 4.34 3.81 1xviA1 ALA 127 HB3 -0.06 0.04 -0.09 -0.04 1.41 1.25 1xviA1 GLU 128 H -0.15 0.32 -0.49 -0.55 8.60 7.72 1xviA1 GLU 128 HA 0.02 0.06 0.41 -0.75 4.29 4.04 1xviA1 GLU 128 HB2 -0.06 -0.02 0.08 -0.04 2.09 2.05 1xviA1 GLU 128 HB3 -0.20 0.05 0.14 -0.04 1.99 1.95 1xviA1 GLU 128 HG2 0.17 0.04 -0.33 -0.04 2.34 2.18 1xviA1 GLU 128 HG3 0.06 -0.03 0.02 -0.04 2.34 2.34 1xviA1 TRP 129 H 0.01 0.32 -0.24 -0.55 7.97 7.51 1xviA1 TRP 129 HA 0.09 0.09 0.58 -0.75 4.62 4.62 1xviA1 TRP 129 HB2 -0.14 0.02 0.16 -0.04 3.23 3.24 1xviA1 TRP 129 HB3 0.20 -0.08 -0.00 -0.04 3.23 3.30 1xviA1 TRP 129 HD1 0.04 0.02 -0.11 -0.04 7.22 7.13 1xviA1 TRP 129 HE1 0.02 -0.02 -0.04 -0.04 10.20 10.11 1xviA1 TRP 129 HE3 -0.74 -0.04 -0.10 -0.04 7.59 6.67 1xviA1 TRP 129 HZ2 0.00 0.00 -0.07 -0.04 7.44 7.34 1xviA1 TRP 129 HZ3 -0.17 -0.03 -0.25 -0.04 7.13 6.63 1xviA1 TRP 129 HH2 0.01 -0.00 -0.15 -0.04 7.19 7.00 1xviA1 THR 130 H 0.18 0.44 -0.15 -0.55 8.28 8.21 1xviA1 THR 130 HA 0.35 0.16 0.64 -0.75 4.39 4.79 1xviA1 THR 130 HB 0.23 -0.07 0.08 -0.04 4.32 4.52 1xviA1 THR 130 HG23 0.33 -0.00 -0.09 -0.04 1.22 1.42 1xviA1 GLY 131 H 0.12 0.33 -0.17 -0.55 8.43 8.16 1xviA1 GLY 131 HA2 0.07 0.05 0.34 -0.51 4.01 3.95 1xviA1 GLY 131 HA3 0.08 0.04 0.47 -0.51 4.01 4.09 1xviA1 LEU 132 H 0.07 -0.08 -0.67 -0.55 8.37 7.15 1xviA1 LEU 132 HA 0.03 0.15 0.40 -0.75 4.35 4.17 1xviA1 LEU 132 HB2 0.01 -0.06 -0.09 -0.04 1.64 1.46 1xviA1 LEU 132 HB3 -0.01 -0.18 0.05 -0.04 1.64 1.46 1xviA1 LEU 132 HG 0.09 0.15 -0.10 -0.04 1.64 1.74 1xviA1 LEU 132 HD13 0.06 -0.04 -0.15 -0.04 0.93 0.76 1xviA1 LEU 132 HD23 0.04 0.02 -0.05 -0.04 0.89 0.85 1xviA1 SER 133 H -0.03 0.09 0.15 -0.55 8.46 8.12 1xviA1 SER 133 HA -0.01 0.25 0.56 -0.75 4.49 4.53 1xviA1 SER 133 HB2 -0.04 -0.04 0.16 -0.04 3.95 3.99 1xviA1 SER 133 HB3 -0.03 0.21 0.14 -0.04 3.93 4.21 1xviA1 ARG 134 H -0.03 0.25 0.14 -0.55 8.46 8.26 1xviA1 ARG 134 HA -0.06 0.12 0.30 -0.75 4.34 3.94 1xviA1 ARG 134 HB2 -0.04 0.09 0.11 -0.04 1.90 2.02 1xviA1 ARG 134 HB3 -0.04 0.04 0.05 -0.04 1.80 1.81 1xviA1 ARG 134 HG2 -0.06 0.01 -0.09 -0.04 1.67 1.49 1xviA1 ARG 134 HG3 -0.07 -0.06 -0.20 -0.04 1.67 1.30 1xviA1 ARG 134 HD2 -0.06 -0.11 -0.01 -0.04 3.22 2.99 1xviA1 ARG 134 HD3 -0.05 0.07 -0.00 -0.04 3.22 3.20 1xviA1 SER 135 H -0.07 0.11 -0.21 -0.55 8.46 7.74 1xviA1 SER 135 HA -0.08 0.14 0.30 -0.75 4.49 4.09 1xviA1 SER 135 HB2 -0.07 0.04 0.06 -0.04 3.95 3.93 1xviA1 SER 135 HB3 -0.15 0.00 -0.02 -0.04 3.93 3.72 1xviA1 GLN 136 H -0.12 0.08 -0.29 -0.55 8.47 7.59 1xviA1 GLN 136 HA -0.22 0.00 0.58 -0.75 4.36 3.97 1xviA1 GLN 136 HB2 -0.12 0.00 0.10 -0.04 2.15 2.09 1xviA1 GLN 136 HB3 -0.09 0.00 -0.08 -0.04 2.02 1.81 1xviA1 GLN 136 HG2 -0.33 -0.01 0.02 -0.04 2.40 2.05 1xviA1 GLN 136 HG3 -0.28 0.00 -0.02 -0.04 2.39 2.05 1xviA1 GLN 136 HE21 -0.03 0.14 -0.01 -0.04 6.97 7.02 1xviA1 GLN 136 HE22 -0.09 -0.10 0.03 -0.04 7.69 7.49 1xviA1 ALA 137 H -0.06 0.63 -0.17 -0.55 8.40 8.25 1xviA1 ALA 137 HA -0.01 0.03 0.38 -0.75 4.34 3.99 1xviA1 ALA 137 HB3 -0.07 0.06 -0.02 -0.04 1.41 1.34 1xviA1 ALA 138 H -0.07 0.41 -0.33 -0.55 8.40 7.87 1xviA1 ALA 138 HA -0.03 0.06 0.51 -0.75 4.34 4.12 1xviA1 ALA 138 HB3 -0.05 0.07 0.07 -0.04 1.41 1.46 1xviA1 LEU 139 H -0.08 0.28 -0.27 -0.55 8.37 7.74 1xviA1 LEU 139 HA -0.05 0.07 0.52 -0.75 4.35 4.13 1xviA1 LEU 139 HB2 -0.11 0.11 0.08 -0.04 1.64 1.69 1xviA1 LEU 139 HB3 -0.07 -0.15 -0.16 -0.04 1.64 1.22 1xviA1 LEU 139 HG -0.16 0.16 0.12 -0.04 1.64 1.71 1xviA1 LEU 139 HD13 -0.33 0.01 -0.02 -0.04 0.93 0.54 1xviA1 LEU 139 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.72 1xviA1 THR 140 H -0.02 0.45 -0.14 -0.55 8.28 8.03 1xviA1 THR 140 HA 0.00 -0.11 0.48 -0.75 4.39 4.01 1xviA1 THR 140 HB 0.06 0.02 0.17 -0.04 4.32 4.53 1xviA1 THR 140 HG23 0.32 0.01 -0.13 -0.04 1.22 1.38 1xviA1 GLN 141 H 0.04 0.18 -0.69 -0.55 8.47 7.46 1xviA1 GLN 141 HA 0.32 0.05 0.55 -0.75 4.36 4.53 1xviA1 GLN 141 HB2 0.05 0.07 0.05 -0.04 2.15 2.28 1xviA1 GLN 141 HB3 0.04 0.06 0.05 -0.04 2.02 2.13 1xviA1 GLN 141 HG2 0.11 -0.08 -0.03 -0.04 2.40 2.35 1xviA1 GLN 141 HG3 0.15 0.04 -0.05 -0.04 2.39 2.48 1xviA1 GLN 141 HE21 -0.05 0.00 0.03 -0.04 6.97 6.91 1xviA1 GLN 141 HE22 0.00 0.57 0.15 -0.04 7.69 8.37 1xviA1 LEU 142 H -0.00 0.25 -0.08 -0.55 8.37 7.99 1xviA1 LEU 142 HA -0.03 0.08 0.65 -0.75 4.35 4.30 1xviA1 LEU 142 HB2 -0.05 0.03 0.25 -0.04 1.64 1.83 1xviA1 LEU 142 HB3 -0.05 -0.10 -0.02 -0.04 1.64 1.43 1xviA1 LEU 142 HG -0.02 0.08 0.06 -0.04 1.64 1.72 1xviA1 LEU 142 HD13 -0.03 -0.02 0.00 -0.04 0.93 0.85 1xviA1 LEU 142 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 1xviA1 HIS 143 H -0.12 0.30 0.25 -0.55 8.41 8.30 1xviA1 HIS 143 HA -0.06 0.00 0.90 -0.75 4.63 4.72 1xviA1 HIS 143 HB2 -0.34 0.07 0.17 -0.04 3.26 3.13 1xviA1 HIS 143 HB3 0.02 -0.17 0.07 -0.04 3.20 3.08 1xviA1 HIS 143 HD2 0.06 -0.08 -0.23 -0.04 6.97 6.68 1xviA1 HIS 143 HE1 0.07 0.18 0.07 -0.04 7.75 8.02 1xviA1 GLU 144 H 0.02 0.02 0.16 -0.55 8.60 8.25 1xviA1 GLU 144 HA 0.04 0.23 0.94 -0.75 4.29 4.75 1xviA1 GLU 144 HB2 0.00 -0.04 0.09 -0.04 2.09 2.10 1xviA1 GLU 144 HB3 0.01 0.11 0.04 -0.04 1.99 2.11 1xviA1 GLU 144 HG2 -0.02 0.01 -0.17 -0.04 2.34 2.13 1xviA1 GLU 144 HG3 -0.03 -0.13 -0.01 -0.04 2.34 2.14 1xviA1 ALA 145 H 0.10 0.00 0.07 -0.55 8.40 8.03 1xviA1 ALA 145 HA 0.09 0.06 0.86 -0.75 4.34 4.60 1xviA1 ALA 145 HB3 0.03 0.05 0.06 -0.04 1.41 1.51 1xviA1 SER 146 H 0.22 0.18 0.08 -0.55 8.46 8.39 1xviA1 SER 146 HA 0.10 0.31 0.60 -0.75 4.49 4.75 1xviA1 SER 146 HB2 0.16 0.07 0.10 -0.04 3.95 4.24 1xviA1 SER 146 HB3 0.11 0.15 -0.06 -0.04 3.93 4.09 1xviA1 VAL 147 H 0.10 0.57 0.34 -0.55 8.24 8.69 1xviA1 VAL 147 HA -0.24 0.09 0.75 -0.75 4.13 3.98 1xviA1 VAL 147 HB 0.03 0.01 0.04 -0.04 2.12 2.16 1xviA1 VAL 147 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.77 1xviA1 VAL 147 HG23 -0.02 0.00 -0.13 -0.04 0.95 0.76 1xviA1 THR 148 H -0.39 0.16 0.18 -0.55 8.28 7.68 1xviA1 THR 148 HA -0.18 0.37 1.04 -0.75 4.39 4.86 1xviA1 THR 148 HB -0.93 -0.05 0.14 -0.04 4.32 3.44 1xviA1 THR 148 HG23 -0.93 0.02 -0.04 -0.04 1.22 0.23 1xviA1 LEU 149 H -0.03 0.65 0.31 -0.55 8.37 8.76 1xviA1 LEU 149 HA 0.25 0.11 0.85 -0.75 4.35 4.81 1xviA1 LEU 149 HB2 0.32 0.12 -0.21 -0.04 1.64 1.82 1xviA1 LEU 149 HB3 0.20 -0.06 -0.32 -0.04 1.64 1.42 1xviA1 LEU 149 HG 0.31 0.01 -0.22 -0.04 1.64 1.70 1xviA1 LEU 149 HD13 0.39 -0.01 -0.48 -0.04 0.93 0.80 1xviA1 LEU 149 HD23 -0.06 0.00 -0.27 -0.04 0.89 0.52 1xviA1 ILE 150 H 0.23 0.77 0.32 -0.55 8.25 9.02 1xviA1 ILE 150 HA 0.32 0.10 0.92 -0.75 4.18 4.77 1xviA1 ILE 150 HB -0.10 -0.01 0.15 -0.04 1.89 1.89 1xviA1 ILE 150 HG12 0.19 0.05 0.01 -0.04 1.49 1.70 1xviA1 ILE 150 HG13 -0.03 -0.10 -0.16 -0.04 1.21 0.88 1xviA1 ILE 150 HG23 -0.03 0.03 -0.11 -0.04 0.93 0.77 1xviA1 ILE 150 HD13 -1.32 0.01 -0.04 -0.04 0.88 -0.51 1xviA1 TRP 151 H 0.53 0.16 0.12 -0.55 7.97 8.22 1xviA1 TRP 151 HA 0.05 0.08 0.68 -0.75 4.62 4.67 1xviA1 TRP 151 HB2 -0.14 -0.02 0.04 -0.04 3.23 3.07 1xviA1 TRP 151 HB3 0.09 0.05 0.11 -0.04 3.23 3.43 1xviA1 TRP 151 HD1 0.00 0.10 -0.16 -0.04 7.22 7.13 1xviA1 TRP 151 HE1 -0.04 0.14 -0.41 -0.04 10.20 9.85 1xviA1 TRP 151 HE3 -0.46 -0.03 -0.13 -0.04 7.59 6.93 1xviA1 TRP 151 HZ2 -0.06 -0.10 -0.43 -0.04 7.44 6.80 1xviA1 TRP 151 HZ3 -2.39 0.02 -0.20 -0.04 7.13 4.52 1xviA1 TRP 151 HH2 -0.98 0.05 -0.16 -0.04 7.19 6.05 1xviA1 ARG 152 H -0.89 0.63 0.37 -0.55 8.46 8.02 1xviA1 ARG 152 HA -0.14 0.18 0.83 -0.75 4.34 4.45 1xviA1 ARG 152 HB2 -0.27 -0.05 -0.42 -0.04 1.90 1.13 1xviA1 ARG 152 HB3 -0.15 -0.01 0.08 -0.04 1.80 1.68 1xviA1 ARG 152 HG2 -0.05 -0.00 -0.41 -0.04 1.67 1.17 1xviA1 ARG 152 HG3 -0.06 -0.02 -0.17 -0.04 1.67 1.38 1xviA1 ARG 152 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.10 1xviA1 ARG 152 HD3 -0.03 0.22 -0.17 -0.04 3.22 3.20 1xviA1 ASP 153 H -1.29 0.04 0.02 -0.55 8.40 6.62 1xviA1 ASP 153 HA -0.23 0.25 0.94 -0.75 4.63 4.84 1xviA1 ASP 153 HB2 -1.16 0.10 0.11 -0.04 2.71 1.72 1xviA1 ASP 153 HB3 -0.16 0.03 0.06 -0.04 2.70 2.59 1xviA1 SER 154 H 0.12 0.11 0.20 -0.55 8.46 8.34 1xviA1 SER 154 HA 0.16 0.24 0.63 -0.75 4.49 4.77 1xviA1 SER 154 HB2 0.10 0.01 0.18 -0.04 3.95 4.19 1xviA1 SER 154 HB3 0.07 0.14 0.13 -0.04 3.93 4.24 1xviA1 ASP 155 H 0.14 0.24 0.19 -0.55 8.40 8.43 1xviA1 ASP 155 HA 0.11 0.11 0.45 -0.75 4.63 4.54 1xviA1 ASP 155 HB2 0.08 -0.00 0.13 -0.04 2.71 2.88 1xviA1 ASP 155 HB3 0.06 0.06 0.05 -0.04 2.70 2.83 1xviA1 GLU 156 H 0.10 0.11 -0.09 -0.55 8.60 8.18 1xviA1 GLU 156 HA 0.07 0.12 0.50 -0.75 4.29 4.22 1xviA1 GLU 156 HB2 0.06 0.07 0.09 -0.04 2.09 2.27 1xviA1 GLU 156 HB3 0.08 -0.05 0.11 -0.04 1.99 2.09 1xviA1 GLU 156 HG2 0.07 0.04 -0.05 -0.04 2.34 2.35 1xviA1 GLU 156 HG3 0.10 0.02 -0.43 -0.04 2.34 1.98 1xviA1 ARG 157 H 0.21 0.04 -0.30 -0.55 8.46 7.85 1xviA1 ARG 157 HA 0.35 0.12 0.51 -0.75 4.34 4.57 1xviA1 ARG 157 HB2 0.40 0.00 0.17 -0.04 1.90 2.43 1xviA1 ARG 157 HB3 0.60 0.04 0.05 -0.04 1.80 2.45 1xviA1 ARG 157 HG2 0.15 -0.09 0.02 -0.04 1.67 1.71 1xviA1 ARG 157 HG3 0.12 0.02 0.09 -0.04 1.67 1.85 1xviA1 ARG 157 HD2 0.22 -0.01 0.03 -0.04 3.22 3.41 1xviA1 ARG 157 HD3 0.06 0.03 -0.01 -0.04 3.22 3.26 1xviA1 MET 158 H 0.26 0.49 -0.12 -0.55 8.47 8.56 1xviA1 MET 158 HA -0.87 0.01 0.46 -0.75 4.52 3.37 1xviA1 MET 158 HB2 -0.34 0.06 0.05 -0.04 2.15 1.87 1xviA1 MET 158 HB3 -0.25 0.14 0.10 -0.04 2.03 1.99 1xviA1 MET 158 HG2 -0.78 -0.05 -0.01 -0.04 2.63 1.75 1xviA1 MET 158 HG3 -2.09 -0.04 -0.01 -0.04 2.56 0.38 1xviA1 MET 158 HE3 -0.19 -0.00 -0.06 -0.04 2.10 1.81 1xviA1 ALA 159 H -0.02 0.43 -0.20 -0.55 8.40 8.06 1xviA1 ALA 159 HA -0.09 0.02 0.49 -0.75 4.34 4.01 1xviA1 ALA 159 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 1xviA1 GLN 160 H 0.09 0.40 -0.11 -0.55 8.47 8.30 1xviA1 GLN 160 HA 0.03 0.06 0.62 -0.75 4.36 4.32 1xviA1 GLN 160 HB2 0.25 -0.00 0.06 -0.04 2.15 2.42 1xviA1 GLN 160 HB3 0.12 -0.01 0.10 -0.04 2.02 2.20 1xviA1 GLN 160 HG2 0.22 0.21 0.22 -0.04 2.40 3.01 1xviA1 GLN 160 HG3 0.57 0.08 0.09 -0.04 2.39 3.09 1xviA1 GLN 160 HE21 0.08 0.00 -0.01 -0.04 6.97 7.00 1xviA1 GLN 160 HE22 0.10 -0.01 0.02 -0.04 7.69 7.75 1xviA1 PHE 161 H -0.09 0.37 -0.35 -0.55 8.34 7.72 1xviA1 PHE 161 HA -0.69 0.03 0.51 -0.75 4.62 3.72 1xviA1 PHE 161 HB2 -0.87 0.10 0.07 -0.04 3.15 2.41 1xviA1 PHE 161 HB3 -1.01 0.13 0.15 -0.04 3.06 2.28 1xviA1 PHE 161 HD2 -1.69 0.02 -0.10 -0.04 7.28 5.47 1xviA1 PHE 161 HE2 -0.69 -0.01 -0.15 -0.04 7.38 6.49 1xviA1 PHE 161 HZ -0.78 -0.02 -0.15 -0.04 7.32 6.33 1xviA1 THR 162 H -0.30 0.60 0.03 -0.55 8.28 8.07 1xviA1 THR 162 HA -0.40 -0.01 0.38 -0.75 4.39 3.60 1xviA1 THR 162 HB -0.12 0.07 0.17 -0.04 4.32 4.40 1xviA1 THR 162 HG23 -0.06 0.03 -0.03 -0.04 1.22 1.11 1xviA1 ALA 163 H -0.14 0.38 -0.32 -0.55 8.40 7.77 1xviA1 ALA 163 HA -0.08 0.03 0.36 -0.75 4.34 3.89 1xviA1 ALA 163 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 1xviA1 ARG 164 H -0.14 0.48 -0.08 -0.55 8.46 8.17 1xviA1 ARG 164 HA -0.08 0.02 0.47 -0.75 4.34 3.99 1xviA1 ARG 164 HB2 -0.24 0.09 0.18 -0.04 1.90 1.88 1xviA1 ARG 164 HB3 -0.10 -0.05 -0.03 -0.04 1.80 1.58 1xviA1 ARG 164 HG2 0.04 0.21 0.13 -0.04 1.67 2.02 1xviA1 ARG 164 HG3 0.16 -0.05 0.01 -0.04 1.67 1.75 1xviA1 ARG 164 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.18 1xviA1 ARG 164 HD3 0.06 -0.01 0.01 -0.04 3.22 3.24 1xviA1 LEU 165 H -0.42 0.58 -0.22 -0.55 8.37 7.77 1xviA1 LEU 165 HA -0.28 -0.03 0.34 -0.75 4.35 3.63 1xviA1 LEU 165 HB2 -0.42 0.13 0.06 -0.04 1.64 1.36 1xviA1 LEU 165 HB3 -0.29 -0.07 -0.24 -0.04 1.64 1.00 1xviA1 LEU 165 HG -1.30 0.18 -0.08 -0.04 1.64 0.40 1xviA1 LEU 165 HD13 -0.85 -0.03 -0.22 -0.04 0.93 -0.21 1xviA1 LEU 165 HD23 -0.53 -0.03 -0.14 -0.04 0.89 0.16 1xviA1 ASN 166 H -0.17 0.65 -0.00 -0.55 8.53 8.47 1xviA1 ASN 166 HA -0.07 0.12 0.49 -0.75 4.76 4.54 1xviA1 ASN 166 HB2 -0.07 0.07 0.20 -0.04 2.88 3.04 1xviA1 ASN 166 HB3 -0.05 -0.07 0.03 -0.04 2.79 2.66 1xviA1 ASN 166 HD21 -0.03 -0.08 -0.00 -0.04 7.03 6.87 1xviA1 ASN 166 HD22 -0.04 -0.03 -0.01 -0.04 7.74 7.62 1xviA1 GLU 167 H -0.08 0.65 -0.08 -0.55 8.60 8.55 1xviA1 GLU 167 HA -0.04 -0.00 0.53 -0.75 4.29 4.02 1xviA1 GLU 167 HB2 -0.06 0.17 0.14 -0.04 2.09 2.30 1xviA1 GLU 167 HB3 -0.03 -0.07 0.05 -0.04 1.99 1.90 1xviA1 GLU 167 HG2 -0.03 -0.06 0.05 -0.04 2.34 2.26 1xviA1 GLU 167 HG3 -0.04 0.08 0.08 -0.04 2.34 2.42 1xviA1 LEU 168 H -0.09 0.39 -0.41 -0.55 8.37 7.72 1xviA1 LEU 168 HA -0.04 0.12 0.73 -0.75 4.35 4.40 1xviA1 LEU 168 HB2 -0.10 0.06 0.12 -0.04 1.64 1.68 1xviA1 LEU 168 HB3 -0.06 -0.11 0.16 -0.04 1.64 1.59 1xviA1 LEU 168 HG -0.06 0.12 -0.03 -0.04 1.64 1.62 1xviA1 LEU 168 HD13 -0.07 -0.04 -0.08 -0.04 0.93 0.70 1xviA1 LEU 168 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1xviA1 GLY 169 H -0.05 0.45 -0.34 -0.55 8.43 7.95 1xviA1 GLY 169 HA2 -0.03 0.03 0.31 -0.51 4.01 3.82 1xviA1 GLY 169 HA3 -0.03 0.03 0.50 -0.51 4.01 4.00 1xviA1 LEU 170 H -0.07 0.61 -0.02 -0.55 8.37 8.34 1xviA1 LEU 170 HA -0.03 0.08 0.95 -0.75 4.35 4.60 1xviA1 LEU 170 HB2 -0.13 0.02 -0.09 -0.04 1.64 1.39 1xviA1 LEU 170 HB3 -0.08 -0.03 -0.09 -0.04 1.64 1.41 1xviA1 LEU 170 HG -0.06 0.15 -0.40 -0.04 1.64 1.29 1xviA1 LEU 170 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.65 1xviA1 LEU 170 HD23 -0.03 -0.03 -0.28 -0.04 0.89 0.51 1xviA1 GLN 171 H 0.00 0.70 0.26 -0.55 8.47 8.89 1xviA1 GLN 171 HA 0.00 0.20 0.95 -0.75 4.36 4.76 1xviA1 GLN 171 HB2 0.04 -0.03 0.02 -0.04 2.15 2.14 1xviA1 GLN 171 HB3 0.01 0.04 -0.00 -0.04 2.02 2.03 1xviA1 GLN 171 HG2 0.03 0.21 -0.13 -0.04 2.40 2.46 1xviA1 GLN 171 HG3 0.06 -0.11 -0.23 -0.04 2.39 2.07 1xviA1 GLN 171 HE21 0.01 0.40 0.03 -0.04 6.97 7.37 1xviA1 GLN 171 HE22 0.01 0.44 -0.07 -0.04 7.69 8.03 1xviA1 PHE 172 H 0.15 0.22 0.12 -0.55 8.34 8.28 1xviA1 PHE 172 HA 0.04 0.23 0.90 -0.75 4.62 5.04 1xviA1 PHE 172 HB2 -0.23 0.02 -0.06 -0.04 3.15 2.84 1xviA1 PHE 172 HB3 -0.12 -0.01 0.20 -0.04 3.06 3.10 1xviA1 PHE 172 HD2 -0.30 0.06 -0.06 -0.04 7.28 6.93 1xviA1 PHE 172 HE2 -0.91 -0.03 -0.15 -0.04 7.38 6.26 1xviA1 PHE 172 HZ -1.21 -0.04 -0.12 -0.04 7.32 5.91 1xviA1 MET 173 H 0.19 0.80 0.31 -0.55 8.47 9.23 1xviA1 MET 173 HA 0.05 0.14 0.85 -0.75 4.52 4.81 1xviA1 MET 173 HB2 0.06 0.02 -0.11 -0.04 2.15 2.08 1xviA1 MET 173 HB3 0.10 -0.03 0.09 -0.04 2.03 2.16 1xviA1 MET 173 HG2 -0.01 -0.02 -0.24 -0.04 2.63 2.32 1xviA1 MET 173 HG3 -0.03 0.05 0.00 -0.04 2.56 2.54 1xviA1 MET 173 HE3 -0.00 0.01 0.00 -0.04 2.10 2.07 1xviA1 GLN 174 H -0.24 0.18 0.22 -0.55 8.47 8.08 1xviA1 GLN 174 HA -1.32 0.03 0.57 -0.75 4.36 2.88 1xviA1 GLN 174 HB2 -1.17 -0.02 0.14 -0.04 2.15 1.06 1xviA1 GLN 174 HB3 -0.52 -0.02 0.10 -0.04 2.02 1.54 1xviA1 GLN 174 HG2 -0.76 0.25 -0.07 -0.04 2.40 1.79 1xviA1 GLN 174 HG3 -2.11 -0.05 -0.01 -0.04 2.39 0.18 1xviA1 GLN 174 HE21 -0.12 -0.03 -0.01 -0.04 6.97 6.76 1xviA1 GLN 174 HE22 -0.34 0.09 -0.03 -0.04 7.69 7.37 1xviA1 GLY 175 H -0.51 0.55 0.27 -0.55 8.43 8.19 1xviA1 GLY 175 HA2 -0.14 0.16 0.81 -0.51 4.01 4.32 1xviA1 GLY 175 HA3 -0.04 -0.08 0.39 -0.51 4.01 3.77 1xviA1 ALA 176 H -0.10 0.08 0.13 -0.55 8.40 7.96 1xviA1 ALA 176 HA -0.16 0.12 0.42 -0.75 4.34 3.97 1xviA1 ALA 176 HB3 -0.10 0.00 0.13 -0.04 1.41 1.39 1xviA1 ARG 177 H -0.30 -0.13 -0.04 -0.55 8.46 7.45 1xviA1 ARG 177 HA -0.38 0.00 0.85 -0.75 4.34 4.06 1xviA1 ARG 177 HB2 -1.70 0.00 0.06 -0.04 1.90 0.22 1xviA1 ARG 177 HB3 -0.93 0.00 0.03 -0.04 1.80 0.86 1xviA1 ARG 177 HG2 -0.26 0.00 -0.13 -0.04 1.67 1.24 1xviA1 ARG 177 HG3 -0.27 0.00 -0.02 -0.04 1.67 1.34 1xviA1 ARG 177 HD2 -0.07 0.01 -0.00 -0.04 3.22 3.11 1xviA1 ARG 177 HD3 -0.17 -0.05 0.01 -0.04 3.22 2.97 1xviA1 PHE 178 H -0.32 -0.08 0.07 -0.55 8.34 7.46 1xviA1 PHE 178 HA -0.09 0.28 0.90 -0.75 4.62 4.95 1xviA1 PHE 178 HB2 -0.31 -0.06 -0.00 -0.04 3.15 2.73 1xviA1 PHE 178 HB3 -0.16 0.16 0.11 -0.04 3.06 3.13 1xviA1 PHE 178 HD2 0.06 0.02 -0.09 -0.04 7.28 7.23 1xviA1 PHE 178 HE2 0.12 0.04 -0.07 -0.04 7.38 7.42 1xviA1 PHE 178 HZ 0.26 0.19 -0.20 -0.04 7.32 7.54 1xviA1 TRP 179 H 0.26 0.51 0.35 -0.55 7.97 8.55 1xviA1 TRP 179 HA -0.27 0.19 0.88 -0.75 4.62 4.67 1xviA1 TRP 179 HB2 0.06 -0.00 0.04 -0.04 3.23 3.28 1xviA1 TRP 179 HB3 -0.44 0.02 -0.09 -0.04 3.23 2.69 1xviA1 TRP 179 HD1 0.08 -0.05 0.06 -0.04 7.22 7.26 1xviA1 TRP 179 HE1 -0.03 0.04 -0.02 -0.04 10.20 10.16 1xviA1 TRP 179 HE3 -1.35 -0.03 -0.50 -0.04 7.59 5.67 1xviA1 TRP 179 HZ2 -0.17 0.02 -0.03 -0.04 7.44 7.22 1xviA1 TRP 179 HZ3 -0.49 0.14 -0.08 -0.04 7.13 6.67 1xviA1 TRP 179 HH2 -0.22 0.02 -0.01 -0.04 7.19 6.94 1xviA1 HIS 180 H 0.16 0.58 0.31 -0.55 8.41 8.92 1xviA1 HIS 180 HA 0.13 0.31 1.13 -0.75 4.63 5.45 1xviA1 HIS 180 HB2 0.05 0.00 0.04 -0.04 3.26 3.31 1xviA1 HIS 180 HB3 0.07 -0.02 -0.02 -0.04 3.20 3.19 1xviA1 HIS 180 HD2 -0.06 0.17 -0.18 -0.04 6.97 6.86 1xviA1 HIS 180 HE1 0.02 -0.04 -0.11 -0.04 7.75 7.57 1xviA1 VAL 181 H 0.18 0.54 0.36 -0.55 8.24 8.77 1xviA1 VAL 181 HA 0.17 0.46 1.06 -0.75 4.13 5.06 1xviA1 VAL 181 HB 0.07 -0.11 0.10 -0.04 2.12 2.14 1xviA1 VAL 181 HG13 -0.06 0.02 -0.14 -0.04 0.97 0.76 1xviA1 VAL 181 HG23 0.17 0.00 -0.21 -0.04 0.95 0.87 1xviA1 LEU 182 H 0.06 0.53 0.30 -0.55 8.37 8.71 1xviA1 LEU 182 HA 0.04 0.11 0.70 -0.75 4.35 4.45 1xviA1 LEU 182 HB2 0.03 0.03 0.17 -0.04 1.64 1.84 1xviA1 LEU 182 HB3 0.07 -0.03 -0.12 -0.04 1.64 1.52 1xviA1 LEU 182 HG 0.04 0.08 -0.22 -0.04 1.64 1.50 1xviA1 LEU 182 HD13 0.01 0.03 -0.11 -0.04 0.93 0.82 1xviA1 LEU 182 HD23 0.08 -0.02 -0.27 -0.04 0.89 0.64 1xviA1 ASP 183 H 0.01 0.19 0.21 -0.55 8.40 8.26 1xviA1 ASP 183 HA -0.01 0.22 0.61 -0.75 4.63 4.70 1xviA1 ASP 183 HB2 -0.00 0.03 0.25 -0.04 2.71 2.95 1xviA1 ASP 183 HB3 -0.00 -0.03 0.15 -0.04 2.70 2.77 1xviA1 ALA 184 H -0.01 0.73 0.37 -0.55 8.40 8.93 1xviA1 ALA 184 HA -0.00 0.06 0.31 -0.75 4.34 3.95 1xviA1 ALA 184 HB3 -0.02 -0.00 -0.20 -0.04 1.41 1.15 1xviA1 SER 185 H -0.01 -0.00 -0.29 -0.55 8.46 7.62 1xviA1 SER 185 HA -0.00 0.20 0.58 -0.75 4.49 4.51 1xviA1 SER 185 HB2 -0.00 0.02 0.11 -0.04 3.95 4.04 1xviA1 SER 185 HB3 -0.01 0.02 0.03 -0.04 3.93 3.92 1xviA1 ALA 186 H -0.00 0.36 -0.43 -0.55 8.40 7.78 1xviA1 ALA 186 HA -0.01 0.11 0.69 -0.75 4.34 4.38 1xviA1 ALA 186 HB3 -0.01 0.01 -0.11 -0.04 1.41 1.26 1xviA1 GLY 187 H 0.00 0.23 0.18 -0.55 8.43 8.30 1xviA1 GLY 187 HA2 -0.00 0.22 0.45 -0.51 4.01 4.17 1xviA1 GLY 187 HA3 0.00 0.02 0.34 -0.51 4.01 3.86 1xviA1 LYS 188 H -0.01 0.22 0.03 -0.55 8.42 8.11 1xviA1 LYS 188 HA 0.02 0.06 0.36 -0.75 4.32 4.01 1xviA1 LYS 188 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.84 1xviA1 LYS 188 HB3 0.01 0.06 -0.07 -0.04 1.79 1.74 1xviA1 LYS 188 HG2 0.01 -0.03 -0.16 -0.04 1.46 1.23 1xviA1 LYS 188 HG3 -0.01 0.03 -0.13 -0.04 1.46 1.31 1xviA1 LYS 188 HD2 -0.02 0.06 -0.05 -0.04 1.69 1.64 1xviA1 LYS 188 HD3 -0.00 0.03 -0.12 -0.04 1.68 1.54 1xviA1 LYS 188 HE2 -0.03 -0.12 -0.38 -0.04 2.99 2.42 1xviA1 LYS 188 HE3 -0.05 0.04 -0.14 -0.04 2.99 2.81 1xviA1 ASP 189 H -0.01 0.08 -0.21 -0.55 8.40 7.70 1xviA1 ASP 189 HA -0.06 0.15 0.43 -0.75 4.63 4.39 1xviA1 ASP 189 HB2 -0.03 0.13 -0.08 -0.04 2.71 2.69 1xviA1 ASP 189 HB3 -0.03 0.04 -0.32 -0.04 2.70 2.35 1xviA1 GLN 190 H 0.01 0.02 -0.30 -0.55 8.47 7.66 1xviA1 GLN 190 HA 0.04 0.11 0.34 -0.75 4.36 4.10 1xviA1 GLN 190 HB2 0.02 -0.07 0.10 -0.04 2.15 2.17 1xviA1 GLN 190 HB3 0.04 0.06 -0.00 -0.04 2.02 2.08 1xviA1 GLN 190 HG2 0.01 -0.16 -0.10 -0.04 2.40 2.11 1xviA1 GLN 190 HG3 0.01 0.26 -0.13 -0.04 2.39 2.49 1xviA1 GLN 190 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 1xviA1 GLN 190 HE22 0.03 0.04 -0.00 -0.04 7.69 7.72 1xviA1 ALA 191 H 0.05 0.55 -0.06 -0.55 8.40 8.40 1xviA1 ALA 191 HA 0.15 0.06 0.49 -0.75 4.34 4.29 1xviA1 ALA 191 HB3 0.08 0.02 0.11 -0.04 1.41 1.57 1xviA1 ALA 192 H 0.05 0.53 -0.23 -0.55 8.40 8.20 1xviA1 ALA 192 HA 0.16 -0.02 0.39 -0.75 4.34 4.12 1xviA1 ALA 192 HB3 -0.37 0.01 0.06 -0.04 1.41 1.07 1xviA1 ASN 193 H 0.02 0.62 -0.12 -0.55 8.53 8.51 1xviA1 ASN 193 HA 0.01 0.03 0.40 -0.75 4.76 4.44 1xviA1 ASN 193 HB2 0.08 0.14 0.17 -0.04 2.88 3.22 1xviA1 ASN 193 HB3 0.05 -0.04 -0.04 -0.04 2.79 2.73 1xviA1 ASN 193 HD21 -0.01 -0.03 -0.06 -0.04 7.03 6.90 1xviA1 ASN 193 HD22 0.02 -0.04 -0.04 -0.04 7.74 7.65 1xviA1 TRP 194 H 0.31 0.40 -0.32 -0.55 7.97 7.81 1xviA1 TRP 194 HA 0.03 0.03 0.38 -0.75 4.62 4.30 1xviA1 TRP 194 HB2 0.03 0.04 0.08 -0.04 3.23 3.34 1xviA1 TRP 194 HB3 0.08 0.09 0.12 -0.04 3.23 3.48 1xviA1 TRP 194 HD1 0.01 -0.00 -0.01 -0.04 7.22 7.17 1xviA1 TRP 194 HE1 -0.01 -0.00 -0.03 -0.04 10.20 10.12 1xviA1 TRP 194 HE3 0.18 0.06 -0.30 -0.04 7.59 7.49 1xviA1 TRP 194 HZ2 -0.00 0.06 -0.05 -0.04 7.44 7.41 1xviA1 TRP 194 HZ3 0.43 -0.03 -0.11 -0.04 7.13 7.38 1xviA1 TRP 194 HH2 0.16 -0.00 -0.11 -0.04 7.19 7.19 1xviA1 ILE 195 H 0.47 0.52 -0.07 -0.55 8.25 8.62 1xviA1 ILE 195 HA 0.31 -0.00 0.54 -0.75 4.18 4.27 1xviA1 ILE 195 HB 0.58 0.09 0.12 -0.04 1.89 2.64 1xviA1 ILE 195 HG12 0.70 -0.04 -0.01 -0.04 1.49 2.10 1xviA1 ILE 195 HG13 0.64 0.13 0.03 -0.04 1.21 1.97 1xviA1 ILE 195 HG23 0.62 -0.01 -0.15 -0.04 0.93 1.34 1xviA1 ILE 195 HD13 0.37 -0.02 -0.17 -0.04 0.88 1.02 1xviA1 ILE 196 H 0.26 0.71 -0.04 -0.55 8.25 8.63 1xviA1 ILE 196 HA 0.30 0.00 0.40 -0.75 4.18 4.13 1xviA1 ILE 196 HB 0.06 0.09 0.14 -0.04 1.89 2.13 1xviA1 ILE 196 HG12 0.28 -0.05 -0.06 -0.04 1.49 1.62 1xviA1 ILE 196 HG13 0.24 0.07 0.02 -0.04 1.21 1.50 1xviA1 ILE 196 HG23 0.06 -0.00 -0.11 -0.04 0.93 0.83 1xviA1 ILE 196 HD13 -0.15 -0.02 -0.17 -0.04 0.88 0.49 1xviA1 ALA 197 H -0.06 0.65 -0.12 -0.55 8.40 8.32 1xviA1 ALA 197 HA -0.10 0.02 0.41 -0.75 4.34 3.91 1xviA1 ALA 197 HB3 -0.20 0.01 0.10 -0.04 1.41 1.28 1xviA1 THR 198 H -0.48 0.44 -0.29 -0.55 8.28 7.40 1xviA1 THR 198 HA -0.65 0.01 0.53 -0.75 4.39 3.52 1xviA1 THR 198 HB -1.16 0.06 0.17 -0.04 4.32 3.35 1xviA1 THR 198 HG23 -1.61 -0.03 -0.05 -0.04 1.22 -0.50 1xviA1 TYR 199 H -0.04 0.61 0.04 -0.55 8.29 8.36 1xviA1 TYR 199 HA -0.01 -0.02 0.49 -0.75 4.56 4.27 1xviA1 TYR 199 HB2 0.09 0.13 0.17 -0.04 3.06 3.41 1xviA1 TYR 199 HB3 0.08 0.03 -0.01 -0.04 2.98 3.04 1xviA1 TYR 199 HD2 0.25 0.08 -0.04 -0.04 7.15 7.40 1xviA1 TYR 199 HE2 0.15 -0.03 -0.03 -0.04 6.85 6.90 1xviA1 GLN 200 H -0.00 0.42 -0.27 -0.55 8.47 8.07 1xviA1 GLN 200 HA 0.02 0.28 0.53 -0.75 4.36 4.43 1xviA1 GLN 200 HB2 0.01 0.03 0.14 -0.04 2.15 2.29 1xviA1 GLN 200 HB3 -0.06 0.03 0.15 -0.04 2.02 2.11 1xviA1 GLN 200 HG2 -0.04 -0.04 -0.28 -0.04 2.40 2.00 1xviA1 GLN 200 HG3 -0.01 0.09 -0.22 -0.04 2.39 2.21 1xviA1 GLN 200 HE21 -0.03 -0.06 -0.04 -0.04 6.97 6.80 1xviA1 GLN 200 HE22 -0.05 0.02 -0.07 -0.04 7.69 7.55 1xviA1 GLN 201 H -0.17 0.53 -0.03 -0.55 8.47 8.25 1xviA1 GLN 201 HA -0.10 0.01 0.50 -0.75 4.36 4.01 1xviA1 GLN 201 HB2 -0.17 -0.06 0.13 -0.04 2.15 2.01 1xviA1 GLN 201 HB3 -0.28 0.11 0.26 -0.04 2.02 2.08 1xviA1 GLN 201 HG2 -0.19 0.06 -0.35 -0.04 2.40 1.88 1xviA1 GLN 201 HG3 -0.13 -0.05 -0.02 -0.04 2.39 2.15 1xviA1 GLN 201 HE21 -0.18 -0.08 -0.02 -0.04 6.97 6.65 1xviA1 GLN 201 HE22 -0.18 0.02 -0.07 -0.04 7.69 7.42 1xviA1 LEU 202 H -0.22 0.53 -0.09 -0.55 8.37 8.04 1xviA1 LEU 202 HA -0.12 0.01 0.39 -0.75 4.35 3.88 1xviA1 LEU 202 HB2 -0.15 0.08 0.11 -0.04 1.64 1.64 1xviA1 LEU 202 HB3 -0.08 -0.04 0.03 -0.04 1.64 1.51 1xviA1 LEU 202 HG -0.47 0.09 0.07 -0.04 1.64 1.29 1xviA1 LEU 202 HD13 -0.82 -0.04 -0.06 -0.04 0.93 -0.02 1xviA1 LEU 202 HD23 -0.21 -0.02 -0.03 -0.04 0.89 0.59 1xviA1 SER 203 H -0.01 0.42 -0.18 -0.55 8.46 8.14 1xviA1 SER 203 HA 0.02 0.14 0.75 -0.75 4.49 4.65 1xviA1 SER 203 HB2 0.04 0.09 -0.02 -0.04 3.95 4.02 1xviA1 SER 203 HB3 0.09 -0.04 0.07 -0.04 3.93 4.01 1xviA1 GLY 204 H -0.03 0.44 -0.14 -0.55 8.43 8.15 1xviA1 GLY 204 HA2 -0.02 -0.03 0.33 -0.51 4.01 3.78 1xviA1 GLY 204 HA3 -0.01 0.04 0.59 -0.51 4.01 4.12 1xviA1 LYS 205 H 0.01 0.17 -0.22 -0.55 8.42 7.82 1xviA1 LYS 205 HA 0.00 0.08 0.80 -0.75 4.32 4.45 1xviA1 LYS 205 HB2 0.02 0.02 -0.10 -0.04 1.87 1.76 1xviA1 LYS 205 HB3 0.01 -0.05 0.02 -0.04 1.79 1.72 1xviA1 LYS 205 HG2 0.01 0.03 -0.30 -0.04 1.46 1.15 1xviA1 LYS 205 HG3 0.01 0.26 -0.39 -0.04 1.46 1.30 1xviA1 LYS 205 HD2 0.02 -0.02 -0.17 -0.04 1.69 1.48 1xviA1 LYS 205 HD3 0.01 -0.12 -0.03 -0.04 1.68 1.51 1xviA1 LYS 205 HE2 0.01 -0.11 -0.03 -0.04 2.99 2.82 1xviA1 LYS 205 HE3 0.01 0.24 -0.01 -0.04 2.99 3.19 1xviA1 ARG 206 H 0.01 0.08 0.10 -0.55 8.46 8.09 1xviA1 ARG 206 HA 0.01 0.08 0.55 -0.75 4.34 4.23 1xviA1 ARG 206 HB2 0.00 -0.05 0.12 -0.04 1.90 1.93 1xviA1 ARG 206 HB3 0.01 -0.04 0.11 -0.04 1.80 1.84 1xviA1 ARG 206 HG2 0.01 0.32 -0.05 -0.04 1.67 1.91 1xviA1 ARG 206 HG3 -0.00 -0.05 0.05 -0.04 1.67 1.63 1xviA1 ARG 206 HD2 -0.00 -0.06 0.01 -0.04 3.22 3.13 1xviA1 ARG 206 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 1xviA1 PRO 207 HA 0.02 0.34 0.78 -0.51 4.44 5.07 1xviA1 PRO 207 HB2 0.06 -0.10 -0.09 -0.04 2.28 2.11 1xviA1 PRO 207 HB3 -0.00 -0.00 0.02 -0.04 2.02 2.00 1xviA1 PRO 207 HG2 0.11 0.09 0.11 -0.04 2.03 2.29 1xviA1 PRO 207 HG3 0.09 0.07 -0.06 -0.04 2.03 2.09 1xviA1 PRO 207 HD2 0.03 -0.01 0.20 -0.04 3.68 3.86 1xviA1 PRO 207 HD3 0.03 0.20 0.33 -0.04 3.65 4.17 1xviA1 THR 208 H 0.03 0.60 0.35 -0.55 8.28 8.71 1xviA1 THR 208 HA 0.06 0.09 0.82 -0.75 4.39 4.62 1xviA1 THR 208 HB 0.07 -0.01 0.13 -0.04 4.32 4.47 1xviA1 THR 208 HG23 0.22 -0.01 -0.02 -0.04 1.22 1.36 1xviA1 THR 209 H 0.09 0.14 0.20 -0.55 8.28 8.17 1xviA1 THR 209 HA 0.15 0.38 1.08 -0.75 4.39 5.25 1xviA1 THR 209 HB 0.22 0.02 -0.03 -0.04 4.32 4.48 1xviA1 THR 209 HG23 0.15 0.03 -0.29 -0.04 1.22 1.07 1xviA1 LEU 210 H 0.18 0.72 0.42 -0.55 8.37 9.14 1xviA1 LEU 210 HA 0.17 0.31 1.01 -0.75 4.35 5.08 1xviA1 LEU 210 HB2 0.11 0.02 -0.09 -0.04 1.64 1.63 1xviA1 LEU 210 HB3 0.08 0.00 0.08 -0.04 1.64 1.76 1xviA1 LEU 210 HG 0.07 -0.02 -0.40 -0.04 1.64 1.24 1xviA1 LEU 210 HD13 0.08 0.01 -0.18 -0.04 0.93 0.80 1xviA1 LEU 210 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 1xviA1 GLY 211 H 0.10 0.77 0.44 -0.55 8.43 9.19 1xviA1 GLY 211 HA2 0.14 0.25 1.07 -0.51 4.01 4.96 1xviA1 GLY 211 HA3 0.06 -0.01 0.38 -0.51 4.01 3.93 1xviA1 LEU 212 H 0.08 0.69 0.36 -0.55 8.37 8.95 1xviA1 LEU 212 HA 0.02 0.28 0.96 -0.75 4.35 4.86 1xviA1 LEU 212 HB2 0.02 -0.16 0.11 -0.04 1.64 1.57 1xviA1 LEU 212 HB3 0.00 0.01 -0.01 -0.04 1.64 1.60 1xviA1 LEU 212 HG 0.04 0.02 -0.33 -0.04 1.64 1.33 1xviA1 LEU 212 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.74 1xviA1 LEU 212 HD23 0.01 0.05 -0.17 -0.04 0.89 0.74 1xviA1 GLY 213 H 0.01 0.68 0.36 -0.55 8.43 8.93 1xviA1 GLY 213 HA2 0.00 0.24 0.82 -0.51 4.01 4.56 1xviA1 GLY 213 HA3 0.00 -0.01 0.40 -0.51 4.01 3.89 1xviA1 ASP 214 H -0.01 0.18 0.21 -0.55 8.40 8.23 1xviA1 ASP 214 HA -0.01 0.23 1.01 -0.75 4.63 5.10 1xviA1 ASP 214 HB2 -0.02 0.06 0.29 -0.04 2.71 3.00 1xviA1 ASP 214 HB3 -0.01 0.05 0.04 -0.04 2.70 2.73 1xviA1 GLY 215 H -0.02 0.16 0.07 -0.55 8.43 8.10 1xviA1 GLY 215 HA2 -0.02 0.18 0.19 -0.51 4.01 3.85 1xviA1 GLY 215 HA3 -0.03 0.06 0.55 -0.51 4.01 4.08 1xviA1 PRO 216 HA -0.02 0.15 0.48 -0.51 4.44 4.54 1xviA1 PRO 216 HB2 -0.02 0.06 0.01 -0.04 2.28 2.29 1xviA1 PRO 216 HB3 -0.02 0.08 0.09 -0.04 2.02 2.13 1xviA1 PRO 216 HG2 -0.03 0.03 0.04 -0.04 2.03 2.03 1xviA1 PRO 216 HG3 -0.03 0.10 0.07 -0.04 2.03 2.13 1xviA1 PRO 216 HD2 -0.03 0.11 0.24 -0.04 3.68 3.96 1xviA1 PRO 216 HD3 -0.02 0.20 0.16 -0.04 3.65 3.94 1xviA1 ASN 217 H -0.04 0.12 -0.23 -0.55 8.53 7.84 1xviA1 ASN 217 HA -0.04 0.16 0.54 -0.75 4.76 4.66 1xviA1 ASN 217 HB2 -0.06 -0.03 0.03 -0.04 2.88 2.78 1xviA1 ASN 217 HB3 -0.06 0.01 0.04 -0.04 2.79 2.73 1xviA1 ASN 217 HD21 -0.13 0.06 -0.08 -0.04 7.03 6.84 1xviA1 ASN 217 HD22 -0.11 -0.06 -0.08 -0.04 7.74 7.44 1xviA1 ASP 218 H -0.03 0.30 -0.52 -0.55 8.40 7.61 1xviA1 ASP 218 HA -0.02 0.09 0.56 -0.75 4.63 4.50 1xviA1 ASP 218 HB2 -0.01 0.20 0.09 -0.04 2.71 2.94 1xviA1 ASP 218 HB3 -0.01 -0.03 0.15 -0.04 2.70 2.77 1xviA1 ALA 219 H -0.02 0.28 -0.58 -0.55 8.40 7.52 1xviA1 ALA 219 HA -0.02 0.05 0.20 -0.75 4.34 3.82 1xviA1 ALA 219 HB3 -0.02 0.04 0.05 -0.04 1.41 1.45 1xviA1 PRO 220 HA -0.02 0.14 0.23 -0.51 4.44 4.27 1xviA1 PRO 220 HB2 -0.02 -0.14 0.03 -0.04 2.28 2.10 1xviA1 PRO 220 HB3 -0.02 0.07 0.05 -0.04 2.02 2.08 1xviA1 PRO 220 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 1xviA1 PRO 220 HG3 -0.02 0.10 0.05 -0.04 2.03 2.11 1xviA1 PRO 220 HD2 -0.03 0.08 -0.13 -0.04 3.68 3.56 1xviA1 PRO 220 HD3 -0.02 0.12 0.05 -0.04 3.65 3.75 1xviA1 LEU 221 H -0.03 0.12 -0.20 -0.55 8.37 7.72 1xviA1 LEU 221 HA -0.06 0.02 0.34 -0.75 4.35 3.90 1xviA1 LEU 221 HB2 -0.02 -0.16 -0.06 -0.04 1.64 1.36 1xviA1 LEU 221 HB3 -0.01 0.07 0.03 -0.04 1.64 1.69 1xviA1 LEU 221 HG -0.03 0.09 -0.43 -0.04 1.64 1.24 1xviA1 LEU 221 HD13 -0.11 0.00 -0.14 -0.04 0.93 0.64 1xviA1 LEU 221 HD23 0.06 -0.01 -0.15 -0.04 0.89 0.74 1xviA1 LEU 222 H -0.02 0.50 -0.16 -0.55 8.37 8.14 1xviA1 LEU 222 HA -0.02 0.00 0.29 -0.75 4.35 3.87 1xviA1 LEU 222 HB2 -0.01 0.10 -0.03 -0.04 1.64 1.66 1xviA1 LEU 222 HB3 -0.00 -0.01 -0.04 -0.04 1.64 1.55 1xviA1 LEU 222 HG -0.00 0.13 -0.03 -0.04 1.64 1.70 1xviA1 LEU 222 HD13 0.00 -0.03 -0.18 -0.04 0.93 0.68 1xviA1 LEU 222 HD23 0.02 -0.02 -0.28 -0.04 0.89 0.57 1xviA1 GLU 223 H -0.03 0.33 -0.44 -0.55 8.60 7.91 1xviA1 GLU 223 HA -0.03 0.07 0.37 -0.75 4.29 3.94 1xviA1 GLU 223 HB2 -0.03 0.15 0.11 -0.04 2.09 2.27 1xviA1 GLU 223 HB3 -0.03 -0.04 -0.08 -0.04 1.99 1.80 1xviA1 GLU 223 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.23 1xviA1 GLU 223 HG3 -0.02 -0.11 -0.10 -0.04 2.34 2.07 1xviA1 VAL 224 H -0.07 0.28 -0.24 -0.55 8.24 7.66 1xviA1 VAL 224 HA -0.06 0.19 0.73 -0.75 4.13 4.24 1xviA1 VAL 224 HB -0.07 -0.01 0.10 -0.04 2.12 2.10 1xviA1 VAL 224 HG13 -0.05 0.02 -0.05 -0.04 0.97 0.86 1xviA1 VAL 224 HG23 -0.14 0.03 -0.08 -0.04 0.95 0.72 1xviA1 MET 225 H -0.07 0.21 -0.55 -0.55 8.47 7.52 1xviA1 MET 225 HA -0.07 0.01 0.48 -0.75 4.52 4.19 1xviA1 MET 225 HB2 -0.02 0.17 -0.11 -0.04 2.15 2.15 1xviA1 MET 225 HB3 0.02 0.01 -0.12 -0.04 2.03 1.90 1xviA1 MET 225 HG2 -0.08 0.14 -0.04 -0.04 2.63 2.62 1xviA1 MET 225 HG3 0.01 -0.15 -0.04 -0.04 2.56 2.35 1xviA1 MET 225 HE3 -0.57 0.03 -0.15 -0.04 2.10 1.37 1xviA1 ASP 226 H -0.06 0.06 0.18 -0.55 8.40 8.04 1xviA1 ASP 226 HA -0.25 0.08 0.58 -0.75 4.63 4.29 1xviA1 ASP 226 HB2 -0.12 0.09 0.26 -0.04 2.71 2.89 1xviA1 ASP 226 HB3 -0.57 -0.01 0.10 -0.04 2.70 2.17 1xviA1 TYR 227 H 0.03 0.40 0.11 -0.55 8.29 8.28 1xviA1 TYR 227 HA 0.00 0.16 0.83 -0.75 4.56 4.80 1xviA1 TYR 227 HB2 0.02 -0.02 0.11 -0.04 3.06 3.12 1xviA1 TYR 227 HB3 0.01 -0.02 0.03 -0.04 2.98 2.95 1xviA1 TYR 227 HD2 0.01 0.02 -0.03 -0.04 7.15 7.11 1xviA1 TYR 227 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 1xviA1 ALA 228 H 0.10 0.29 0.15 -0.55 8.40 8.39 1xviA1 ALA 228 HA 0.06 0.18 0.95 -0.75 4.34 4.77 1xviA1 ALA 228 HB3 0.01 0.03 -0.02 -0.04 1.41 1.39 1xviA1 VAL 229 H 0.04 0.65 0.34 -0.55 8.24 8.71 1xviA1 VAL 229 HA 0.02 0.15 0.80 -0.75 4.13 4.35 1xviA1 VAL 229 HB 0.01 0.07 0.07 -0.04 2.12 2.22 1xviA1 VAL 229 HG13 0.03 0.01 -0.18 -0.04 0.97 0.79 1xviA1 VAL 229 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 1xviA1 ILE 230 H 0.00 0.18 0.13 -0.55 8.25 8.02 1xviA1 ILE 230 HA -0.00 0.30 0.88 -0.75 4.18 4.60 1xviA1 ILE 230 HB -0.00 -0.00 0.05 -0.04 1.89 1.89 1xviA1 ILE 230 HG12 -0.00 -0.01 -0.10 -0.04 1.49 1.34 1xviA1 ILE 230 HG13 -0.01 0.00 -0.11 -0.04 1.21 1.05 1xviA1 ILE 230 HG23 -0.01 -0.03 -0.25 -0.04 0.93 0.60 1xviA1 ILE 230 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.63 1xviA1 VAL 231 H -0.01 0.54 0.26 -0.55 8.24 8.49 1xviA1 VAL 231 HA -0.02 0.19 0.94 -0.75 4.13 4.50 1xviA1 VAL 231 HB -0.03 0.03 -0.02 -0.04 2.12 2.06 1xviA1 VAL 231 HG13 -0.02 0.02 -0.20 -0.04 0.97 0.74 1xviA1 VAL 231 HG23 -0.03 -0.02 -0.18 -0.04 0.95 0.69 1xviA1 LYS 232 H -0.02 0.25 0.07 -0.55 8.42 8.17 1xviA1 LYS 232 HA -0.02 0.13 0.83 -0.75 4.32 4.51 1xviA1 LYS 232 HB2 -0.01 -0.01 -0.08 -0.04 1.87 1.72 1xviA1 LYS 232 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.75 1xviA1 LYS 232 HG2 -0.01 0.33 -0.22 -0.04 1.46 1.51 1xviA1 LYS 232 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 1xviA1 LYS 232 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 1xviA1 LYS 232 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 1xviA1 LYS 232 HE2 -0.01 0.13 -0.03 -0.04 2.99 3.04 1xviA1 LYS 232 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1xviA1 GLY 233 H -0.02 0.12 0.07 -0.55 8.43 8.05 1xviA1 GLY 233 HA2 -0.02 -0.01 0.54 -0.51 4.01 4.01 1xviA1 GLY 233 HA3 -0.02 0.06 0.32 -0.51 4.01 3.86 1xviA1 LEU 234 H -0.02 0.04 0.18 -0.55 8.37 8.03 1xviA1 LEU 234 HA -0.01 0.10 0.40 -0.75 4.35 4.09 1xviA1 LEU 234 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 1xviA1 LEU 234 HB3 -0.01 -0.04 0.12 -0.04 1.64 1.67 1xviA1 LEU 234 HG -0.00 0.02 -0.05 -0.04 1.64 1.56 1xviA1 LEU 234 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1xviA1 LEU 234 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 1xviA1 ASN 235 H -0.00 0.30 0.07 -0.55 8.53 8.35 1xviA1 ASN 235 HA 0.00 0.06 -0.04 -0.75 4.76 4.02 1xviA1 ASN 235 HB2 0.00 -0.03 0.10 -0.04 2.88 2.91 1xviA1 ASN 235 HB3 0.00 0.22 0.33 -0.04 2.79 3.30 1xviA1 ASN 235 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.96 1xviA1 ASN 235 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69