============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 27 0.840 20.056 -1.419 84.366 -99.200 -91.000 PHE 29 1.000 14.159 -3.384 81.587 -99.200 -91.000 TYR 32 0.840 22.385 -5.303 86.673 -99.200 -91.000 TRP 33 1.040 16.243 -10.604 90.420 -99.200 -91.000 TRP6 33 1.020 14.411 -11.967 89.816 -99.200 -91.000 TYR 35 0.840 14.271 -7.020 93.680 -99.200 -91.000 TRP 36 1.040 7.965 -2.197 89.663 -99.200 -91.000 TRP6 36 1.020 7.451 -0.027 88.880 -99.200 -91.000 TRP 47 1.040 10.541 -6.925 96.815 -99.200 -91.000 TRP6 47 1.020 9.604 -9.077 96.521 -99.200 -91.000 TYR 57 0.840 10.066 -16.050 88.261 -99.200 -91.000 TYR 60 0.840 3.077 -10.134 90.924 -99.200 -91.000 PHE 64 1.000 1.624 -4.596 97.941 -99.200 -91.000 PHE 80 1.000 5.531 -0.071 80.464 -99.200 -91.000 TYR 94 0.840 2.280 2.670 94.692 -99.200 -91.000 PHE 95 1.000 10.580 5.379 96.430 -99.200 -91.000 HIS 101 0.900 18.269 -12.977 88.189 -99.200 -91.000 TYR 102 0.840 27.397 -14.609 89.913 -99.200 -91.000 TYR 103 0.840 19.632 -14.889 85.345 -99.200 -91.000 TYR 107 0.840 27.169 -15.524 96.355 -99.200 -91.000 TYR 109 0.840 23.956 -10.359 94.183 -99.200 -91.000 TYR 113 0.840 23.169 2.432 90.552 -99.200 -91.000 TRP 114 1.040 16.489 2.193 95.642 -99.200 -91.000 TRP6 114 1.020 14.559 1.637 96.889 -99.200 -91.000 TYR 133 0.840 -5.008 34.324 98.554 -99.200 -91.000 TYR 153 0.840 -1.544 23.143 96.697 -99.200 -91.000 PHE 154 1.000 -6.885 16.531 94.974 -99.200 -91.000 TRP 162 1.040 10.797 32.484 98.359 -99.200 -91.000 TRP6 162 1.020 9.164 34.139 98.780 -99.200 -91.000 HIS 172 0.900 13.209 28.533 107.292 -99.200 -91.000 PHE 174 1.000 7.100 27.077 107.097 -99.200 -91.000 TYR 183 0.840 -2.994 17.984 99.397 -99.200 -91.000 TRP 196 1.040 10.369 43.652 100.043 -99.200 -91.000 TRP6 196 1.020 8.843 44.179 101.768 -99.200 -91.000 HIS 207 0.900 -1.430 22.471 91.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gi8H1 GLN 1 HA -0.02 -0.05 0.17 -0.75 4.36 3.70 3gi8H1 GLN 1 HB2 -0.02 -0.02 0.05 -0.04 2.15 2.12 3gi8H1 GLN 1 HB3 -0.05 -0.05 0.07 -0.04 2.02 1.96 3gi8H1 GLN 1 HG2 -0.03 -0.01 -0.01 -0.04 2.40 2.31 3gi8H1 GLN 1 HG3 -0.05 0.04 -0.22 -0.04 2.39 2.12 3gi8H1 GLN 1 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 3gi8H1 GLN 1 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66 3gi8H1 VAL 2 H -0.18 0.11 0.09 -0.55 8.24 7.70 3gi8H1 VAL 2 HA -0.11 0.17 0.80 -0.75 4.13 4.24 3gi8H1 VAL 2 HB -0.93 -0.02 0.13 -0.04 2.12 1.26 3gi8H1 VAL 2 HG13 -0.68 -0.02 -0.20 -0.04 0.97 0.03 3gi8H1 VAL 2 HG23 -0.28 -0.03 -0.13 -0.04 0.95 0.47 3gi8H1 GLN 3 H -0.02 0.54 0.33 -0.55 8.47 8.78 3gi8H1 GLN 3 HA 0.00 0.12 0.57 -0.75 4.36 4.30 3gi8H1 GLN 3 HB2 0.02 -0.04 0.03 -0.04 2.15 2.12 3gi8H1 GLN 3 HB3 0.01 0.13 -0.19 -0.04 2.02 1.92 3gi8H1 GLN 3 HG2 -0.02 0.09 -0.12 -0.04 2.40 2.31 3gi8H1 GLN 3 HG3 -0.00 -0.06 -0.17 -0.04 2.39 2.12 3gi8H1 GLN 3 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.84 3gi8H1 GLN 3 HE22 -0.00 -0.03 -0.11 -0.04 7.69 7.50 3gi8H1 LEU 4 H 0.05 0.28 0.09 -0.55 8.37 8.24 3gi8H1 LEU 4 HA 0.01 0.38 0.96 -0.75 4.35 4.95 3gi8H1 LEU 4 HB2 0.04 -0.03 -0.14 -0.04 1.64 1.47 3gi8H1 LEU 4 HB3 -0.02 -0.01 -0.16 -0.04 1.64 1.40 3gi8H1 LEU 4 HG 0.03 -0.05 -0.49 -0.04 1.64 1.09 3gi8H1 LEU 4 HD13 -0.06 -0.05 -0.33 -0.04 0.93 0.45 3gi8H1 LEU 4 HD23 0.11 0.04 -0.18 -0.04 0.89 0.82 3gi8H1 LEU 5 H -0.02 0.83 0.29 -0.55 8.37 8.93 3gi8H1 LEU 5 HA 0.02 0.11 0.85 -0.75 4.35 4.58 3gi8H1 LEU 5 HB2 -0.01 0.05 0.06 -0.04 1.64 1.70 3gi8H1 LEU 5 HB3 -0.01 -0.08 0.14 -0.04 1.64 1.64 3gi8H1 LEU 5 HG 0.01 0.02 -0.00 -0.04 1.64 1.62 3gi8H1 LEU 5 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.83 3gi8H1 LEU 5 HD23 0.01 0.02 -0.16 -0.04 0.89 0.73 3gi8H1 GLN 6 H 0.04 0.18 0.28 -0.55 8.47 8.42 3gi8H1 GLN 6 HA 0.06 0.38 0.98 -0.75 4.36 5.03 3gi8H1 GLN 6 HB2 0.07 -0.21 0.09 -0.04 2.15 2.06 3gi8H1 GLN 6 HB3 0.09 0.21 -0.08 -0.04 2.02 2.20 3gi8H1 GLN 6 HG2 0.10 0.28 0.08 -0.04 2.40 2.82 3gi8H1 GLN 6 HG3 -0.00 -0.12 -0.17 -0.04 2.39 2.06 3gi8H1 GLN 6 HE21 0.16 0.10 -0.02 -0.04 6.97 7.18 3gi8H1 GLN 6 HE22 0.33 0.08 -0.10 -0.04 7.69 7.97 3gi8H1 PRO 7 HA 0.03 0.01 0.60 -0.51 4.44 4.57 3gi8H1 PRO 7 HB2 0.05 0.05 -0.06 -0.04 2.28 2.28 3gi8H1 PRO 7 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 3gi8H1 PRO 7 HG2 0.07 0.01 0.12 -0.04 2.03 2.18 3gi8H1 PRO 7 HG3 0.05 0.02 0.07 -0.04 2.03 2.14 3gi8H1 PRO 7 HD2 0.10 0.09 0.28 -0.04 3.68 4.12 3gi8H1 PRO 7 HD3 0.07 0.20 0.21 -0.04 3.65 4.09 3gi8H1 GLY 8 H 0.01 0.05 0.18 -0.55 8.43 8.12 3gi8H1 GLY 8 HA2 0.01 0.19 0.42 -0.51 4.01 4.12 3gi8H1 GLY 8 HA3 -0.00 -0.04 0.40 -0.51 4.01 3.86 3gi8H1 ALA 9 H -0.00 0.11 0.12 -0.55 8.40 8.08 3gi8H1 ALA 9 HA 0.01 0.29 1.00 -0.75 4.34 4.89 3gi8H1 ALA 9 HB3 -0.03 -0.01 -0.00 -0.04 1.41 1.33 3gi8H1 GLU 10 H 0.02 0.65 0.31 -0.55 8.60 9.03 3gi8H1 GLU 10 HA 0.01 0.09 0.75 -0.75 4.29 4.39 3gi8H1 GLU 10 HB2 0.04 -0.00 -0.07 -0.04 2.09 2.02 3gi8H1 GLU 10 HB3 0.02 0.01 -0.12 -0.04 1.99 1.86 3gi8H1 GLU 10 HG2 0.03 0.15 -0.28 -0.04 2.34 2.19 3gi8H1 GLU 10 HG3 0.03 -0.04 -0.17 -0.04 2.34 2.13 3gi8H1 LEU 11 H 0.01 0.19 0.14 -0.55 8.37 8.17 3gi8H1 LEU 11 HA 0.04 0.24 1.03 -0.75 4.35 4.90 3gi8H1 LEU 11 HB2 -0.01 -0.03 0.03 -0.04 1.64 1.59 3gi8H1 LEU 11 HB3 0.03 -0.02 0.15 -0.04 1.64 1.76 3gi8H1 LEU 11 HG 0.11 0.01 -0.25 -0.04 1.64 1.47 3gi8H1 LEU 11 HD13 0.19 0.02 -0.09 -0.04 0.93 1.01 3gi8H1 LEU 11 HD23 0.15 0.02 -0.11 -0.04 0.89 0.92 3gi8H1 VAL 12 H 0.06 0.69 0.31 -0.55 8.24 8.75 3gi8H1 VAL 12 HA 0.04 0.11 0.84 -0.75 4.13 4.37 3gi8H1 VAL 12 HB 0.02 0.06 -0.16 -0.04 2.12 1.99 3gi8H1 VAL 12 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 3gi8H1 VAL 12 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.72 3gi8H1 LYS 13 H 0.03 0.09 0.11 -0.55 8.42 8.10 3gi8H1 LYS 13 HA 0.05 0.23 0.39 -0.75 4.32 4.24 3gi8H1 LYS 13 HB2 0.02 -0.07 0.05 -0.04 1.87 1.83 3gi8H1 LYS 13 HB3 0.02 0.05 0.05 -0.04 1.79 1.87 3gi8H1 LYS 13 HG2 0.04 0.15 0.04 -0.04 1.46 1.64 3gi8H1 LYS 13 HG3 0.03 -0.04 0.07 -0.04 1.46 1.48 3gi8H1 LYS 13 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 3gi8H1 LYS 13 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 3gi8H1 LYS 13 HE2 0.03 -0.02 0.01 -0.04 2.99 2.96 3gi8H1 LYS 13 HE3 0.02 -0.04 0.02 -0.04 2.99 2.94 3gi8H1 PRO 14 HA 0.02 0.23 0.47 -0.51 4.44 4.65 3gi8H1 PRO 14 HB2 0.01 -0.00 0.01 -0.04 2.28 2.26 3gi8H1 PRO 14 HB3 0.02 0.01 0.09 -0.04 2.02 2.09 3gi8H1 PRO 14 HG2 0.01 -0.01 0.01 -0.04 2.03 2.00 3gi8H1 PRO 14 HG3 0.03 0.04 -0.12 -0.04 2.03 1.94 3gi8H1 PRO 14 HD2 0.02 0.10 0.06 -0.04 3.68 3.82 3gi8H1 PRO 14 HD3 0.04 0.10 -0.24 -0.04 3.65 3.51 3gi8H1 GLY 15 H 0.01 0.76 0.24 -0.55 8.43 8.89 3gi8H1 GLY 15 HA2 -0.00 -0.04 0.26 -0.51 4.01 3.71 3gi8H1 GLY 15 HA3 -0.00 0.09 0.50 -0.51 4.01 4.09 3gi8H1 ALA 16 H 0.00 0.38 -0.49 -0.55 8.40 7.76 3gi8H1 ALA 16 HA -0.01 0.09 0.64 -0.75 4.34 4.31 3gi8H1 ALA 16 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 3gi8H1 SER 17 H -0.02 0.14 0.20 -0.55 8.46 8.23 3gi8H1 SER 17 HA -0.04 0.37 1.03 -0.75 4.49 5.10 3gi8H1 SER 17 HB2 -0.04 -0.06 0.06 -0.04 3.95 3.88 3gi8H1 SER 17 HB3 -0.05 0.03 -0.04 -0.04 3.93 3.83 3gi8H1 VAL 18 H -0.07 0.58 0.31 -0.55 8.24 8.52 3gi8H1 VAL 18 HA -0.04 0.12 0.69 -0.75 4.13 4.15 3gi8H1 VAL 18 HB -0.03 0.03 -0.18 -0.04 2.12 1.91 3gi8H1 VAL 18 HG13 -0.09 0.01 -0.09 -0.04 0.97 0.76 3gi8H1 VAL 18 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.80 3gi8H1 LYS 19 H -0.03 0.20 0.08 -0.55 8.42 8.12 3gi8H1 LYS 19 HA -0.08 0.27 1.00 -0.75 4.32 4.76 3gi8H1 LYS 19 HB2 -0.07 -0.04 -0.04 -0.04 1.87 1.68 3gi8H1 LYS 19 HB3 -0.04 -0.01 0.08 -0.04 1.79 1.79 3gi8H1 LYS 19 HG2 0.03 0.05 -0.26 -0.04 1.46 1.24 3gi8H1 LYS 19 HG3 -0.08 -0.01 -0.17 -0.04 1.46 1.16 3gi8H1 LYS 19 HD2 -0.18 -0.01 -0.10 -0.04 1.69 1.36 3gi8H1 LYS 19 HD3 -0.37 -0.01 -0.14 -0.04 1.68 1.13 3gi8H1 LYS 19 HE2 -0.23 -0.01 -0.19 -0.04 2.99 2.52 3gi8H1 LYS 19 HE3 -0.17 0.01 -0.14 -0.04 2.99 2.65 3gi8H1 LEU 20 H -0.11 0.69 0.24 -0.55 8.37 8.64 3gi8H1 LEU 20 HA 0.08 0.11 0.72 -0.75 4.35 4.51 3gi8H1 LEU 20 HB2 -0.19 -0.06 0.10 -0.04 1.64 1.44 3gi8H1 LEU 20 HB3 0.18 0.06 0.01 -0.04 1.64 1.85 3gi8H1 LEU 20 HG -0.16 0.03 -0.08 -0.04 1.64 1.38 3gi8H1 LEU 20 HD13 -0.16 0.01 -0.05 -0.04 0.93 0.68 3gi8H1 LEU 20 HD23 0.02 0.01 -0.15 -0.04 0.89 0.72 3gi8H1 SER 21 H 0.18 0.17 0.23 -0.55 8.46 8.50 3gi8H1 SER 21 HA 0.10 0.28 0.99 -0.75 4.49 5.11 3gi8H1 SER 21 HB2 -0.02 -0.03 -0.00 -0.04 3.95 3.86 3gi8H1 SER 21 HB3 0.31 0.00 -0.05 -0.04 3.93 4.16 3gi8H1 CYS 22 H -0.09 0.50 0.26 -0.55 8.50 8.62 3gi8H1 CYS 22 HA -0.00 0.30 0.79 -0.75 4.58 4.92 3gi8H1 CYS 22 HB2 -0.21 0.01 -0.14 -0.04 2.97 2.59 3gi8H1 CYS 22 HB3 0.02 -0.03 0.14 -0.04 2.97 3.06 3gi8H1 LYS 23 H -0.05 0.63 0.25 -0.55 8.42 8.69 3gi8H1 LYS 23 HA -0.21 0.14 0.81 -0.75 4.32 4.30 3gi8H1 LYS 23 HB2 -0.08 -0.03 0.11 -0.04 1.87 1.84 3gi8H1 LYS 23 HB3 -0.06 -0.09 0.17 -0.04 1.79 1.78 3gi8H1 LYS 23 HG2 -0.12 0.10 -0.12 -0.04 1.46 1.29 3gi8H1 LYS 23 HG3 -0.14 0.08 0.03 -0.04 1.46 1.39 3gi8H1 LYS 23 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.55 3gi8H1 LYS 23 HD3 -0.05 -0.04 -0.05 -0.04 1.68 1.51 3gi8H1 LYS 23 HE2 -0.04 -0.05 -0.01 -0.04 2.99 2.84 3gi8H1 LYS 23 HE3 -0.07 0.07 -0.01 -0.04 2.99 2.94 3gi8H1 ALA 24 H -0.29 0.71 0.47 -0.55 8.40 8.75 3gi8H1 ALA 24 HA -0.00 0.25 1.07 -0.75 4.34 4.91 3gi8H1 ALA 24 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.39 3gi8H1 SER 25 H 0.01 0.60 0.42 -0.55 8.46 8.94 3gi8H1 SER 25 HA -0.11 0.10 0.72 -0.75 4.49 4.44 3gi8H1 SER 25 HB2 -0.05 -0.05 0.14 -0.04 3.95 3.94 3gi8H1 SER 25 HB3 -0.06 0.05 -0.15 -0.04 3.93 3.72 3gi8H1 GLY 26 H -0.05 0.15 0.15 -0.55 8.43 8.14 3gi8H1 GLY 26 HA2 -0.02 0.01 0.30 -0.51 4.01 3.80 3gi8H1 GLY 26 HA3 -0.02 0.24 0.55 -0.51 4.01 4.28 3gi8H1 TYR 27 H -0.06 0.19 -0.30 -0.55 8.29 7.56 3gi8H1 TYR 27 HA -0.06 0.14 0.58 -0.75 4.56 4.47 3gi8H1 TYR 27 HB2 -0.18 -0.04 0.03 -0.04 3.06 2.82 3gi8H1 TYR 27 HB3 -0.24 0.08 -0.30 -0.04 2.98 2.48 3gi8H1 TYR 27 HD2 -0.23 0.06 -0.26 -0.04 7.15 6.68 3gi8H1 TYR 27 HE2 -0.08 0.06 -0.14 -0.04 6.85 6.64 3gi8H1 THR 28 H 0.17 0.18 0.06 -0.55 8.28 8.14 3gi8H1 THR 28 HA -0.07 0.13 0.70 -0.75 4.39 4.39 3gi8H1 THR 28 HB 0.03 -0.02 0.04 -0.04 4.32 4.33 3gi8H1 THR 28 HG23 0.02 0.03 -0.01 -0.04 1.22 1.22 3gi8H1 PHE 29 H -0.06 0.25 0.18 -0.55 8.34 8.16 3gi8H1 PHE 29 HA -0.47 0.09 0.18 -0.75 4.62 3.68 3gi8H1 PHE 29 HB2 -0.27 0.12 0.15 -0.04 3.15 3.11 3gi8H1 PHE 29 HB3 -0.12 -0.04 0.13 -0.04 3.06 3.00 3gi8H1 PHE 29 HD2 -0.09 -0.01 -0.06 -0.04 7.28 7.08 3gi8H1 PHE 29 HE2 0.03 -0.03 -0.18 -0.04 7.38 7.15 3gi8H1 PHE 29 HZ 0.04 -0.01 -0.34 -0.04 7.32 6.97 3gi8H1 THR 30 H 0.04 0.04 -0.24 -0.55 8.28 7.57 3gi8H1 THR 30 HA -0.19 0.13 0.30 -0.75 4.39 3.88 3gi8H1 THR 30 HB -0.03 -0.03 -0.00 -0.04 4.32 4.22 3gi8H1 THR 30 HG23 0.06 0.03 -0.13 -0.04 1.22 1.13 3gi8H1 SER 31 H 0.12 0.37 -0.33 -0.55 8.46 8.07 3gi8H1 SER 31 HA -0.01 0.08 0.54 -0.75 4.49 4.35 3gi8H1 SER 31 HB2 0.25 0.14 0.10 -0.04 3.95 4.39 3gi8H1 SER 31 HB3 -0.10 -0.01 0.09 -0.04 3.93 3.87 3gi8H1 TYR 32 H 0.25 0.29 -0.24 -0.55 8.29 8.03 3gi8H1 TYR 32 HA 0.01 0.07 0.92 -0.75 4.56 4.80 3gi8H1 TYR 32 HB2 0.20 0.03 -0.03 -0.04 3.06 3.21 3gi8H1 TYR 32 HB3 -0.01 0.11 -0.03 -0.04 2.98 3.02 3gi8H1 TYR 32 HD2 0.06 0.02 -0.32 -0.04 7.15 6.86 3gi8H1 TYR 32 HE2 -0.02 -0.04 -0.06 -0.04 6.85 6.69 3gi8H1 TRP 33 H 0.18 0.38 0.17 -0.55 7.97 8.14 3gi8H1 TRP 33 HA 0.09 0.11 0.68 -0.75 4.62 4.75 3gi8H1 TRP 33 HB2 -0.21 0.03 0.10 -0.04 3.23 3.11 3gi8H1 TRP 33 HB3 0.18 -0.02 -0.08 -0.04 3.23 3.27 3gi8H1 TRP 33 HD1 -0.13 0.24 -0.13 -0.04 7.22 7.17 3gi8H1 TRP 33 HE1 -0.61 0.00 0.01 -0.04 10.20 9.57 3gi8H1 TRP 33 HE3 0.20 0.17 -0.40 -0.04 7.59 7.52 3gi8H1 TRP 33 HZ2 -0.22 0.02 -0.06 -0.04 7.44 7.14 3gi8H1 TRP 33 HZ3 0.33 -0.00 -0.36 -0.04 7.13 7.06 3gi8H1 TRP 33 HH2 0.27 -0.01 -0.13 -0.04 7.19 7.27 3gi8H1 MET 34 H 0.40 0.59 0.34 -0.55 8.47 9.26 3gi8H1 MET 34 HA 0.04 0.18 0.67 -0.75 4.52 4.66 3gi8H1 MET 34 HB2 0.08 0.06 0.01 -0.04 2.15 2.25 3gi8H1 MET 34 HB3 0.22 -0.07 0.13 -0.04 2.03 2.27 3gi8H1 MET 34 HG2 0.14 -0.05 -0.07 -0.04 2.63 2.60 3gi8H1 MET 34 HG3 -0.20 0.07 -0.20 -0.04 2.56 2.19 3gi8H1 MET 34 HE3 0.27 0.01 -0.11 -0.04 2.10 2.23 3gi8H1 TYR 35 H -0.03 0.82 0.25 -0.55 8.29 8.77 3gi8H1 TYR 35 HA 0.04 0.28 1.05 -0.75 4.56 5.17 3gi8H1 TYR 35 HB2 -0.14 0.07 0.01 -0.04 3.06 2.96 3gi8H1 TYR 35 HB3 0.11 -0.03 0.01 -0.04 2.98 3.04 3gi8H1 TYR 35 HD2 0.10 -0.05 -0.36 -0.04 7.15 6.80 3gi8H1 TYR 35 HE2 -0.51 0.00 -0.10 -0.04 6.85 6.21 3gi8H1 TRP 36 H -0.02 0.37 0.34 -0.55 7.97 8.11 3gi8H1 TRP 36 HA -0.01 0.32 0.97 -0.75 4.62 5.15 3gi8H1 TRP 36 HB2 -0.19 -0.11 0.04 -0.04 3.23 2.92 3gi8H1 TRP 36 HB3 -0.04 0.05 -0.02 -0.04 3.23 3.18 3gi8H1 TRP 36 HD1 -0.05 0.00 -0.41 -0.04 7.22 6.72 3gi8H1 TRP 36 HE1 0.05 -0.01 -0.28 -0.04 10.20 9.92 3gi8H1 TRP 36 HE3 0.07 0.06 -0.30 -0.04 7.59 7.38 3gi8H1 TRP 36 HZ2 0.01 0.01 -0.52 -0.04 7.44 6.89 3gi8H1 TRP 36 HZ3 0.05 0.03 -0.26 -0.04 7.13 6.91 3gi8H1 TRP 36 HH2 0.01 0.03 -0.53 -0.04 7.19 6.66 3gi8H1 VAL 37 H 0.29 0.86 0.33 -0.55 8.24 9.18 3gi8H1 VAL 37 HA 0.13 0.20 1.14 -0.75 4.13 4.85 3gi8H1 VAL 37 HB 0.44 -0.03 -0.02 -0.04 2.12 2.47 3gi8H1 VAL 37 HG13 0.43 0.01 -0.23 -0.04 0.97 1.14 3gi8H1 VAL 37 HG23 0.11 -0.02 -0.31 -0.04 0.95 0.69 3gi8H1 LYS 38 H 0.13 0.66 0.39 -0.55 8.42 9.04 3gi8H1 LYS 38 HA -0.08 0.27 1.04 -0.75 4.32 4.80 3gi8H1 LYS 38 HB2 0.09 -0.03 -0.02 -0.04 1.87 1.87 3gi8H1 LYS 38 HB3 0.12 -0.08 0.11 -0.04 1.79 1.91 3gi8H1 LYS 38 HG2 -0.03 -0.03 -0.29 -0.04 1.46 1.07 3gi8H1 LYS 38 HG3 -0.50 0.07 -0.09 -0.04 1.46 0.89 3gi8H1 LYS 38 HD2 0.49 -0.00 -0.09 -0.04 1.69 2.05 3gi8H1 LYS 38 HD3 0.47 -0.07 -0.08 -0.04 1.68 1.96 3gi8H1 LYS 38 HE2 0.10 -0.06 -0.14 -0.04 2.99 2.84 3gi8H1 LYS 38 HE3 0.14 0.08 -0.14 -0.04 2.99 3.02 3gi8H1 GLN 39 H -0.13 0.75 0.32 -0.55 8.47 8.87 3gi8H1 GLN 39 HA 0.09 0.21 0.82 -0.75 4.36 4.73 3gi8H1 GLN 39 HB2 0.28 -0.07 -0.09 -0.04 2.15 2.24 3gi8H1 GLN 39 HB3 0.22 -0.06 0.08 -0.04 2.02 2.22 3gi8H1 GLN 39 HG2 0.09 -0.06 -0.26 -0.04 2.40 2.13 3gi8H1 GLN 39 HG3 0.09 0.33 -0.02 -0.04 2.39 2.76 3gi8H1 GLN 39 HE21 0.02 -0.14 -0.03 -0.04 6.97 6.79 3gi8H1 GLN 39 HE22 0.06 0.60 0.14 -0.04 7.69 8.45 3gi8H1 ARG 40 H 0.04 0.15 0.06 -0.55 8.46 8.16 3gi8H1 ARG 40 HA -0.01 0.17 0.79 -0.75 4.34 4.54 3gi8H1 ARG 40 HB2 0.04 -0.09 0.03 -0.04 1.90 1.84 3gi8H1 ARG 40 HB3 0.03 0.10 0.08 -0.04 1.80 1.97 3gi8H1 ARG 40 HG2 0.03 -0.10 -0.07 -0.04 1.67 1.49 3gi8H1 ARG 40 HG3 0.05 -0.06 -0.00 -0.04 1.67 1.62 3gi8H1 ARG 40 HD2 0.02 0.25 0.05 -0.04 3.22 3.51 3gi8H1 ARG 40 HD3 0.05 0.06 -0.05 -0.04 3.22 3.24 3gi8H1 PRO 41 HA 0.03 0.01 0.39 -0.51 4.44 4.36 3gi8H1 PRO 41 HB2 0.04 0.02 0.08 -0.04 2.28 2.37 3gi8H1 PRO 41 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 3gi8H1 PRO 41 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 3gi8H1 PRO 41 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 3gi8H1 PRO 41 HD2 0.03 0.11 0.21 -0.04 3.68 4.00 3gi8H1 PRO 41 HD3 0.01 0.18 0.29 -0.04 3.65 4.09 3gi8H1 GLY 42 H 0.03 0.12 0.20 -0.55 8.43 8.24 3gi8H1 GLY 42 HA2 0.03 -0.01 0.36 -0.51 4.01 3.88 3gi8H1 GLY 42 HA3 0.03 0.03 0.40 -0.51 4.01 3.96 3gi8H1 GLN 43 H 0.04 0.46 -0.23 -0.55 8.47 8.19 3gi8H1 GLN 43 HA 0.03 0.15 0.88 -0.75 4.36 4.67 3gi8H1 GLN 43 HB2 0.04 0.06 -0.05 -0.04 2.15 2.15 3gi8H1 GLN 43 HB3 0.04 -0.28 0.17 -0.04 2.02 1.92 3gi8H1 GLN 43 HG2 0.03 -0.07 0.00 -0.04 2.40 2.32 3gi8H1 GLN 43 HG3 0.03 0.15 -0.41 -0.04 2.39 2.11 3gi8H1 GLN 43 HE21 0.03 -0.07 -0.04 -0.04 6.97 6.85 3gi8H1 GLN 43 HE22 0.03 0.15 -0.10 -0.04 7.69 7.73 3gi8H1 GLY 44 H 0.05 0.04 0.11 -0.55 8.43 8.08 3gi8H1 GLY 44 HA2 0.04 0.12 0.39 -0.51 4.01 4.05 3gi8H1 GLY 44 HA3 0.06 -0.02 0.37 -0.51 4.01 3.91 3gi8H1 LEU 45 H 0.09 0.14 0.18 -0.55 8.37 8.23 3gi8H1 LEU 45 HA 0.16 0.38 0.99 -0.75 4.35 5.13 3gi8H1 LEU 45 HB2 0.14 -0.06 0.07 -0.04 1.64 1.75 3gi8H1 LEU 45 HB3 0.23 0.01 -0.07 -0.04 1.64 1.77 3gi8H1 LEU 45 HG 0.06 -0.05 -0.21 -0.04 1.64 1.39 3gi8H1 LEU 45 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.84 3gi8H1 LEU 45 HD23 0.09 0.03 -0.14 -0.04 0.89 0.83 3gi8H1 GLU 46 H 0.18 0.72 0.35 -0.55 8.60 9.31 3gi8H1 GLU 46 HA 0.20 0.14 0.99 -0.75 4.29 4.86 3gi8H1 GLU 46 HB2 0.21 0.04 0.13 -0.04 2.09 2.43 3gi8H1 GLU 46 HB3 0.29 0.03 -0.09 -0.04 1.99 2.17 3gi8H1 GLU 46 HG2 0.21 -0.01 0.01 -0.04 2.34 2.51 3gi8H1 GLU 46 HG3 0.16 -0.01 -0.24 -0.04 2.34 2.21 3gi8H1 TRP 47 H 0.34 0.16 0.13 -0.55 7.97 8.05 3gi8H1 TRP 47 HA 0.00 0.16 0.81 -0.75 4.62 4.84 3gi8H1 TRP 47 HB2 -0.01 0.02 0.06 -0.04 3.23 3.25 3gi8H1 TRP 47 HB3 -0.03 -0.03 0.15 -0.04 3.23 3.28 3gi8H1 TRP 47 HD1 -0.12 0.01 -0.05 -0.04 7.22 7.02 3gi8H1 TRP 47 HE1 -1.50 0.02 -0.10 -0.04 10.20 8.58 3gi8H1 TRP 47 HE3 -0.07 -0.04 -0.13 -0.04 7.59 7.30 3gi8H1 TRP 47 HZ2 -0.77 0.01 -0.24 -0.04 7.44 6.40 3gi8H1 TRP 47 HZ3 -0.10 -0.01 -0.29 -0.04 7.13 6.69 3gi8H1 TRP 47 HH2 -0.29 0.01 -0.23 -0.04 7.19 6.65 3gi8H1 ILE 48 H -0.46 0.72 0.42 -0.55 8.25 8.38 3gi8H1 ILE 48 HA -0.72 0.06 0.58 -0.75 4.18 3.35 3gi8H1 ILE 48 HB -0.33 0.04 0.05 -0.04 1.89 1.60 3gi8H1 ILE 48 HG12 -1.36 -0.01 -0.11 -0.04 1.49 -0.03 3gi8H1 ILE 48 HG13 -0.37 0.02 -0.10 -0.04 1.21 0.72 3gi8H1 ILE 48 HG23 -0.51 -0.01 -0.15 -0.04 0.93 0.22 3gi8H1 ILE 48 HD13 0.05 -0.00 -0.29 -0.04 0.88 0.60 3gi8H1 GLY 49 H -1.21 0.27 0.29 -0.55 8.43 7.23 3gi8H1 GLY 49 HA2 -1.89 0.07 0.45 -0.51 4.01 2.13 3gi8H1 GLY 49 HA3 -0.74 0.08 0.49 -0.51 4.01 3.34 3gi8H1 GLU 50 H -0.45 0.61 0.38 -0.55 8.60 8.60 3gi8H1 GLU 50 HA 0.10 0.32 1.07 -0.75 4.29 5.03 3gi8H1 GLU 50 HB2 -0.13 0.03 -0.05 -0.04 2.09 1.90 3gi8H1 GLU 50 HB3 -0.26 -0.01 -0.14 -0.04 1.99 1.54 3gi8H1 GLU 50 HG2 -0.06 0.06 0.12 -0.04 2.34 2.42 3gi8H1 GLU 50 HG3 -0.15 -0.04 -0.12 -0.04 2.34 1.99 3gi8H1 ILE 51 H 0.38 0.66 0.34 -0.55 8.25 9.08 3gi8H1 ILE 51 HA 0.24 0.38 0.92 -0.75 4.18 4.97 3gi8H1 ILE 51 HB 0.13 -0.01 -0.14 -0.04 1.89 1.83 3gi8H1 ILE 51 HG12 0.17 -0.13 -0.48 -0.04 1.49 1.00 3gi8H1 ILE 51 HG13 0.15 0.18 -0.23 -0.04 1.21 1.27 3gi8H1 ILE 51 HG23 0.29 0.03 -0.05 -0.04 0.93 1.15 3gi8H1 ILE 51 HD13 0.15 0.02 -0.38 -0.04 0.88 0.64 3gi8H1 ASP 52 H 0.39 0.71 0.15 -0.55 8.40 9.10 3gi8H1 ASP 52 HA -0.02 0.27 0.86 -0.75 4.63 4.98 3gi8H1 ASP 52 HB2 -0.20 0.08 0.04 -0.04 2.71 2.59 3gi8H1 ASP 52 HB3 0.20 -0.14 0.23 -0.04 2.70 2.95 3gi8H1 PRO 53 HA 0.05 0.03 0.16 -0.51 4.44 4.17 3gi8H1 PRO 53 HB2 -0.41 -0.03 -0.18 -0.04 2.28 1.63 3gi8H1 PRO 53 HB3 -0.43 -0.03 -0.06 -0.04 2.02 1.46 3gi8H1 PRO 53 HG2 -0.65 0.38 0.04 -0.04 2.03 1.76 3gi8H1 PRO 53 HG3 -0.29 -0.03 -0.05 -0.04 2.03 1.62 3gi8H1 PRO 53 HD2 -0.12 0.21 0.14 -0.04 3.68 3.87 3gi8H1 PRO 53 HD3 0.01 0.29 0.34 -0.04 3.65 4.25 3gi8H1 SER 54 H -0.01 0.10 -0.53 -0.55 8.46 7.48 3gi8H1 SER 54 HA 0.01 0.09 0.59 -0.75 4.49 4.42 3gi8H1 SER 54 HB2 -0.05 -0.01 0.03 -0.04 3.95 3.88 3gi8H1 SER 54 HB3 -0.05 0.16 0.09 -0.04 3.93 4.09 3gi8H1 ASP 55 H 0.06 0.16 0.02 -0.55 8.40 8.09 3gi8H1 ASP 55 HA 0.06 0.24 0.86 -0.75 4.63 5.04 3gi8H1 ASP 55 HB2 0.08 0.03 0.14 -0.04 2.71 2.92 3gi8H1 ASP 55 HB3 0.03 0.02 -0.06 -0.04 2.70 2.65 3gi8H1 SER 56 H 0.10 0.23 0.00 -0.55 8.46 8.25 3gi8H1 SER 56 HA 0.13 0.02 0.19 -0.75 4.49 4.09 3gi8H1 SER 56 HB2 0.10 0.12 -0.16 -0.04 3.95 3.97 3gi8H1 SER 56 HB3 0.10 0.01 0.22 -0.04 3.93 4.23 3gi8H1 TYR 57 H 0.26 -0.04 -0.29 -0.55 8.29 7.66 3gi8H1 TYR 57 HA 0.11 0.10 0.59 -0.75 4.56 4.60 3gi8H1 TYR 57 HB2 0.11 0.04 0.06 -0.04 3.06 3.23 3gi8H1 TYR 57 HB3 0.14 -0.11 0.11 -0.04 2.98 3.08 3gi8H1 TYR 57 HD2 0.30 -0.06 -0.11 -0.04 7.15 7.24 3gi8H1 TYR 57 HE2 0.27 -0.02 -0.10 -0.04 6.85 6.96 3gi8H1 THR 58 H -0.42 0.19 0.26 -0.55 8.28 7.76 3gi8H1 THR 58 HA -0.23 0.36 1.13 -0.75 4.39 4.89 3gi8H1 THR 58 HB -0.62 -0.03 0.03 -0.04 4.32 3.66 3gi8H1 THR 58 HG23 -0.02 0.07 -0.11 -0.04 1.22 1.12 3gi8H1 ASN 59 H -0.41 0.57 0.31 -0.55 8.53 8.45 3gi8H1 ASN 59 HA -0.17 0.11 0.76 -0.75 4.76 4.71 3gi8H1 ASN 59 HB2 -0.05 0.02 -0.13 -0.04 2.88 2.68 3gi8H1 ASN 59 HB3 -0.02 -0.05 0.08 -0.04 2.79 2.76 3gi8H1 ASN 59 HD21 0.11 -0.01 -0.01 -0.04 7.03 7.08 3gi8H1 ASN 59 HD22 0.22 0.00 -0.02 -0.04 7.74 7.89 3gi8H1 TYR 60 H 0.08 0.18 0.14 -0.55 8.29 8.14 3gi8H1 TYR 60 HA -0.28 0.19 1.07 -0.75 4.56 4.79 3gi8H1 TYR 60 HB2 -0.03 -0.05 -0.01 -0.04 3.06 2.93 3gi8H1 TYR 60 HB3 -0.04 0.13 -0.07 -0.04 2.98 2.95 3gi8H1 TYR 60 HD2 -0.11 0.01 -0.10 -0.04 7.15 6.91 3gi8H1 TYR 60 HE2 -0.11 -0.04 -0.20 -0.04 6.85 6.47 3gi8H1 ASN 61 H -0.14 0.86 0.31 -0.55 8.53 9.02 3gi8H1 ASN 61 HA 0.28 0.02 0.71 -0.75 4.76 5.01 3gi8H1 ASN 61 HB2 0.14 0.21 0.16 -0.04 2.88 3.35 3gi8H1 ASN 61 HB3 0.34 -0.04 0.23 -0.04 2.79 3.28 3gi8H1 ASN 61 HD21 0.30 -0.09 0.05 -0.04 7.03 7.25 3gi8H1 ASN 61 HD22 0.34 0.56 0.15 -0.04 7.74 8.76 3gi8H1 GLN 62 H 0.15 0.19 0.18 -0.55 8.47 8.45 3gi8H1 GLN 62 HA 0.08 0.09 0.37 -0.75 4.36 4.14 3gi8H1 GLN 62 HB2 0.08 0.05 0.19 -0.04 2.15 2.42 3gi8H1 GLN 62 HB3 0.06 -0.02 0.10 -0.04 2.02 2.13 3gi8H1 GLN 62 HG2 0.02 0.00 -0.06 -0.04 2.40 2.32 3gi8H1 GLN 62 HG3 0.04 0.02 0.09 -0.04 2.39 2.49 3gi8H1 GLN 62 HE21 0.02 0.00 0.01 -0.04 6.97 6.97 3gi8H1 GLN 62 HE22 0.02 0.00 0.02 -0.04 7.69 7.69 3gi8H1 ASN 63 H 0.11 0.09 -0.29 -0.55 8.53 7.89 3gi8H1 ASN 63 HA -0.10 0.10 0.39 -0.75 4.76 4.40 3gi8H1 ASN 63 HB2 -0.12 0.04 -0.01 -0.04 2.88 2.75 3gi8H1 ASN 63 HB3 -0.26 0.04 0.14 -0.04 2.79 2.66 3gi8H1 ASN 63 HD21 0.05 0.01 0.02 -0.04 7.03 7.06 3gi8H1 ASN 63 HD22 0.09 0.04 0.01 -0.04 7.74 7.83 3gi8H1 PHE 64 H 0.14 0.55 -0.49 -0.55 8.34 7.99 3gi8H1 PHE 64 HA -0.04 0.15 0.88 -0.75 4.62 4.85 3gi8H1 PHE 64 HB2 -0.01 0.18 0.10 -0.04 3.15 3.38 3gi8H1 PHE 64 HB3 -0.05 -0.09 0.18 -0.04 3.06 3.07 3gi8H1 PHE 64 HD2 0.02 -0.04 -0.07 -0.04 7.28 7.15 3gi8H1 PHE 64 HE2 0.10 0.00 -0.10 -0.04 7.38 7.34 3gi8H1 PHE 64 HZ 0.09 0.00 -0.09 -0.04 7.32 7.27 3gi8H1 LYS 65 H -0.00 0.40 0.03 -0.55 8.42 8.28 3gi8H1 LYS 65 HA -0.26 0.10 0.27 -0.75 4.32 3.67 3gi8H1 GLY 66 H -0.08 -0.09 -0.56 -0.55 8.43 7.15 3gi8H1 GLY 66 HA2 -0.11 0.20 0.69 -0.51 4.01 4.27 3gi8H1 GLY 66 HA3 -0.07 -0.01 0.25 -0.51 4.01 3.66 3gi8H1 LYS 67 H -0.06 0.08 -0.03 -0.55 8.42 7.86 3gi8H1 LYS 67 HA -0.04 0.16 0.67 -0.75 4.32 4.36 3gi8H1 LYS 67 HB2 -0.02 -0.04 0.05 -0.04 1.87 1.82 3gi8H1 LYS 67 HB3 0.12 0.01 0.16 -0.04 1.79 2.05 3gi8H1 LYS 67 HG2 0.12 -0.02 -0.07 -0.04 1.46 1.44 3gi8H1 LYS 67 HG3 0.01 0.06 0.11 -0.04 1.46 1.59 3gi8H1 LYS 67 HD2 -0.00 0.00 0.00 -0.04 1.69 1.65 3gi8H1 LYS 67 HD3 0.07 -0.03 -0.04 -0.04 1.68 1.63 3gi8H1 LYS 67 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.85 3gi8H1 LYS 67 HE3 -0.02 -0.08 -0.02 -0.04 2.99 2.83 3gi8H1 ALA 68 H -0.08 0.44 0.20 -0.55 8.40 8.40 3gi8H1 ALA 68 HA -0.12 0.51 1.08 -0.75 4.34 5.06 3gi8H1 ALA 68 HB3 -0.06 -0.02 -0.06 -0.04 1.41 1.23 3gi8H1 THR 69 H -0.12 0.49 0.26 -0.55 8.28 8.36 3gi8H1 THR 69 HA 0.04 0.13 0.78 -0.75 4.39 4.58 3gi8H1 THR 69 HB -0.06 -0.08 0.04 -0.04 4.32 4.18 3gi8H1 THR 69 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 3gi8H1 LEU 70 H 0.25 0.19 0.08 -0.55 8.37 8.34 3gi8H1 LEU 70 HA -0.07 0.30 0.96 -0.75 4.35 4.79 3gi8H1 LEU 70 HB2 -0.04 -0.02 0.02 -0.04 1.64 1.57 3gi8H1 LEU 70 HB3 0.07 0.05 -0.10 -0.04 1.64 1.61 3gi8H1 LEU 70 HG 0.01 -0.05 -0.25 -0.04 1.64 1.31 3gi8H1 LEU 70 HD13 -0.13 0.01 -0.37 -0.04 0.93 0.40 3gi8H1 LEU 70 HD23 -0.45 0.01 -0.22 -0.04 0.89 0.19 3gi8H1 THR 71 H 0.12 0.68 0.36 -0.55 8.28 8.89 3gi8H1 THR 71 HA 0.14 0.18 0.76 -0.75 4.39 4.73 3gi8H1 THR 71 HB 0.15 0.01 0.09 -0.04 4.32 4.53 3gi8H1 THR 71 HG23 0.05 0.00 -0.24 -0.04 1.22 1.00 3gi8H1 VAL 72 H 0.21 0.25 0.20 -0.55 8.24 8.35 3gi8H1 VAL 72 HA 0.30 0.19 0.95 -0.75 4.13 4.82 3gi8H1 VAL 72 HB 0.51 0.05 -0.02 -0.04 2.12 2.61 3gi8H1 VAL 72 HG13 0.30 -0.01 -0.20 -0.04 0.97 1.02 3gi8H1 VAL 72 HG23 0.20 -0.02 -0.06 -0.04 0.95 1.02 3gi8H1 ASP 73 H 0.14 0.90 0.24 -0.55 8.40 9.13 3gi8H1 ASP 73 HA 0.17 0.17 0.82 -0.75 4.63 5.03 3gi8H1 ASP 73 HB2 0.41 0.09 -0.01 -0.04 2.71 3.16 3gi8H1 ASP 73 HB3 0.12 -0.06 0.16 -0.04 2.70 2.88 3gi8H1 LYS 74 H 0.13 0.25 0.01 -0.55 8.42 8.26 3gi8H1 LYS 74 HA 0.23 0.09 0.40 -0.75 4.32 4.28 3gi8H1 LYS 74 HB2 0.09 -0.04 0.17 -0.04 1.87 2.04 3gi8H1 LYS 74 HB3 0.08 0.03 -0.00 -0.04 1.79 1.86 3gi8H1 LYS 74 HG2 0.19 0.01 0.05 -0.04 1.46 1.67 3gi8H1 LYS 74 HG3 0.12 0.04 0.06 -0.04 1.46 1.64 3gi8H1 LYS 74 HD2 0.06 -0.08 0.03 -0.04 1.69 1.66 3gi8H1 LYS 74 HD3 0.06 -0.00 0.07 -0.04 1.68 1.77 3gi8H1 LYS 74 HE2 0.06 0.06 0.05 -0.04 2.99 3.13 3gi8H1 LYS 74 HE3 0.05 -0.09 0.05 -0.04 2.99 2.96 3gi8H1 SER 75 H 0.05 0.09 -0.05 -0.55 8.46 8.00 3gi8H1 SER 75 HA 0.01 0.08 0.35 -0.75 4.49 4.18 3gi8H1 SER 75 HB2 0.02 0.00 0.11 -0.04 3.95 4.04 3gi8H1 SER 75 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 3gi8H1 SER 76 H -0.02 0.06 -0.40 -0.55 8.46 7.55 3gi8H1 SER 76 HA -0.06 0.24 0.90 -0.75 4.49 4.82 3gi8H1 SER 76 HB2 -0.04 0.04 0.12 -0.04 3.95 4.02 3gi8H1 SER 76 HB3 -0.00 -0.05 -0.04 -0.04 3.93 3.80 3gi8H1 SER 77 H -0.17 0.34 -0.13 -0.55 8.46 7.95 3gi8H1 SER 77 HA -0.86 -0.02 0.38 -0.75 4.49 3.23 3gi8H1 SER 77 HB2 -0.30 0.20 0.08 -0.04 3.95 3.88 3gi8H1 SER 77 HB3 -0.50 -0.07 0.30 -0.04 3.93 3.61 3gi8H1 THR 78 H -0.42 0.29 0.00 -0.55 8.28 7.61 3gi8H1 THR 78 HA -0.46 0.31 1.06 -0.75 4.39 4.55 3gi8H1 THR 78 HB -0.38 -0.12 -0.06 -0.04 4.32 3.72 3gi8H1 THR 78 HG23 -0.49 0.01 -0.20 -0.04 1.22 0.50 3gi8H1 ALA 79 H -0.20 0.69 0.33 -0.55 8.40 8.68 3gi8H1 ALA 79 HA 0.16 0.13 1.08 -0.75 4.34 4.96 3gi8H1 ALA 79 HB3 0.44 0.01 0.04 -0.04 1.41 1.86 3gi8H1 PHE 80 H 0.27 0.90 0.34 -0.55 8.34 9.30 3gi8H1 PHE 80 HA 0.12 0.44 1.13 -0.75 4.62 5.56 3gi8H1 PHE 80 HB2 0.01 -0.09 -0.07 -0.04 3.15 2.96 3gi8H1 PHE 80 HB3 -0.03 0.02 -0.13 -0.04 3.06 2.87 3gi8H1 PHE 80 HD2 0.05 0.04 -0.38 -0.04 7.28 6.95 3gi8H1 PHE 80 HE2 0.03 -0.02 -0.20 -0.04 7.38 7.15 3gi8H1 PHE 80 HZ 0.01 -0.01 -0.14 -0.04 7.32 7.14 3gi8H1 MET 81 H -0.34 0.60 0.25 -0.55 8.47 8.43 3gi8H1 MET 81 HA -0.45 0.27 0.95 -0.75 4.52 4.54 3gi8H1 MET 81 HB2 -2.06 0.00 -0.10 -0.04 2.15 -0.05 3gi8H1 MET 81 HB3 -1.63 -0.02 0.05 -0.04 2.03 0.39 3gi8H1 MET 81 HG2 -0.52 -0.02 -0.41 -0.04 2.63 1.64 3gi8H1 MET 81 HG3 -0.49 0.01 -0.19 -0.04 2.56 1.84 3gi8H1 MET 81 HE3 -0.38 -0.02 -0.18 -0.04 2.10 1.48 3gi8H1 GLN 82 H -0.18 0.79 0.28 -0.55 8.47 8.81 3gi8H1 GLN 82 HA -0.13 0.18 0.87 -0.75 4.36 4.52 3gi8H1 GLN 82 HB2 -0.08 -0.04 0.00 -0.04 2.15 1.99 3gi8H1 GLN 82 HB3 -0.09 -0.01 0.18 -0.04 2.02 2.06 3gi8H1 GLN 82 HG2 -0.07 -0.03 -0.13 -0.04 2.40 2.13 3gi8H1 GLN 82 HG3 -0.09 0.05 -0.41 -0.04 2.39 1.90 3gi8H1 GLN 82 HE21 -0.07 -0.09 -0.33 -0.04 6.97 6.44 3gi8H1 GLN 82 HE22 -0.09 0.18 -0.09 -0.04 7.69 7.64 3gi8H1 LEU 83 H -0.15 0.71 0.38 -0.55 8.37 8.76 3gi8H1 LEU 83 HA -0.12 0.42 1.10 -0.75 4.35 4.99 3gi8H1 LEU 83 HB2 -0.18 -0.05 0.16 -0.04 1.64 1.53 3gi8H1 LEU 83 HB3 -0.13 0.03 -0.01 -0.04 1.64 1.49 3gi8H1 LEU 83 HG -0.35 -0.06 -0.32 -0.04 1.64 0.88 3gi8H1 LEU 83 HD13 -0.76 -0.00 -0.08 -0.04 0.93 0.05 3gi8H1 LEU 83 HD23 -0.17 0.01 -0.13 -0.04 0.89 0.57 3gi8H1 SER 84 H -0.06 0.62 0.28 -0.55 8.46 8.76 3gi8H1 SER 84 HA -0.05 0.06 0.78 -0.75 4.49 4.53 3gi8H1 SER 84 HB2 -0.06 0.17 0.08 -0.04 3.95 4.11 3gi8H1 SER 84 HB3 -0.04 -0.02 -0.01 -0.04 3.93 3.81 3gi8H1 SER 85 H -0.03 0.13 -0.03 -0.55 8.46 7.99 3gi8H1 SER 85 HA -0.01 0.13 0.26 -0.75 4.49 4.11 3gi8H1 SER 85 HB2 -0.02 0.07 -0.03 -0.04 3.95 3.93 3gi8H1 SER 85 HB3 -0.02 -0.04 0.09 -0.04 3.93 3.92 3gi8H1 LEU 86 H -0.01 0.43 -0.13 -0.55 8.37 8.12 3gi8H1 LEU 86 HA 0.01 0.09 0.20 -0.75 4.35 3.89 3gi8H1 LEU 86 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.59 3gi8H1 LEU 86 HB3 0.03 0.02 -0.14 -0.04 1.64 1.50 3gi8H1 LEU 86 HG -0.02 0.13 -0.22 -0.04 1.64 1.48 3gi8H1 LEU 86 HD13 -0.01 -0.03 -0.28 -0.04 0.93 0.57 3gi8H1 LEU 86 HD23 -0.01 0.00 -0.20 -0.04 0.89 0.64 3gi8H1 THR 87 H 0.03 0.17 0.20 -0.55 8.28 8.13 3gi8H1 THR 87 HA 0.02 0.19 0.86 -0.75 4.39 4.71 3gi8H1 THR 87 HB 0.02 -0.05 0.21 -0.04 4.32 4.45 3gi8H1 THR 87 HG23 0.00 0.08 -0.02 -0.04 1.22 1.24 3gi8H1 SER 88 H 0.03 0.18 0.18 -0.55 8.46 8.30 3gi8H1 SER 88 HA 0.06 0.18 0.54 -0.75 4.49 4.52 3gi8H1 SER 88 HB2 0.05 0.06 0.18 -0.04 3.95 4.20 3gi8H1 SER 88 HB3 0.03 0.02 0.18 -0.04 3.93 4.12 3gi8H1 GLN 89 H 0.04 0.01 -0.25 -0.55 8.47 7.73 3gi8H1 GLN 89 HA 0.04 0.15 0.50 -0.75 4.36 4.30 3gi8H1 GLN 89 HB2 0.02 -0.07 0.09 -0.04 2.15 2.14 3gi8H1 GLN 89 HB3 0.02 0.04 -0.04 -0.04 2.02 2.00 3gi8H1 GLN 89 HG2 0.01 -0.00 0.02 -0.04 2.40 2.39 3gi8H1 GLN 89 HG3 0.03 0.05 0.11 -0.04 2.39 2.54 3gi8H1 GLN 89 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 3gi8H1 GLN 89 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 3gi8H1 ASP 90 H 0.08 0.32 -0.55 -0.55 8.40 7.70 3gi8H1 ASP 90 HA 0.19 0.15 0.66 -0.75 4.63 4.88 3gi8H1 ASP 90 HB2 0.09 0.14 -0.00 -0.04 2.71 2.90 3gi8H1 ASP 90 HB3 0.16 0.00 0.04 -0.04 2.70 2.86 3gi8H1 SER 91 H 0.09 0.25 -0.26 -0.55 8.46 8.00 3gi8H1 SER 91 HA 0.13 0.27 0.70 -0.75 4.49 4.83 3gi8H1 SER 91 HB2 0.08 0.07 0.29 -0.04 3.95 4.34 3gi8H1 SER 91 HB3 0.09 -0.01 0.20 -0.04 3.93 4.16 3gi8H1 ALA 92 H 0.11 0.40 0.42 -0.55 8.40 8.78 3gi8H1 ALA 92 HA -0.06 0.04 0.64 -0.75 4.34 4.20 3gi8H1 ALA 92 HB3 -0.33 0.04 -0.28 -0.04 1.41 0.80 3gi8H1 VAL 93 H -0.17 0.70 0.34 -0.55 8.24 8.57 3gi8H1 VAL 93 HA -0.13 0.18 0.90 -0.75 4.13 4.32 3gi8H1 VAL 93 HB -0.19 0.02 0.13 -0.04 2.12 2.05 3gi8H1 VAL 93 HG13 -0.65 -0.01 -0.26 -0.04 0.97 0.01 3gi8H1 VAL 93 HG23 -0.07 -0.01 -0.04 -0.04 0.95 0.79 3gi8H1 TYR 94 H 0.03 0.68 0.23 -0.55 8.29 8.68 3gi8H1 TYR 94 HA 0.06 0.29 1.12 -0.75 4.56 5.28 3gi8H1 TYR 94 HB2 0.11 0.00 0.16 -0.04 3.06 3.30 3gi8H1 TYR 94 HB3 0.25 -0.02 -0.04 -0.04 2.98 3.13 3gi8H1 TYR 94 HD2 0.04 0.06 -0.07 -0.04 7.15 7.14 3gi8H1 TYR 94 HE2 0.06 0.03 -0.02 -0.04 6.85 6.88 3gi8H1 PHE 95 H 0.33 0.75 0.32 -0.55 8.34 9.19 3gi8H1 PHE 95 HA 0.15 0.05 0.87 -0.75 4.62 4.94 3gi8H1 PHE 95 HB2 0.32 -0.09 0.02 -0.04 3.15 3.36 3gi8H1 PHE 95 HB3 0.36 0.11 -0.04 -0.04 3.06 3.44 3gi8H1 PHE 95 HD2 0.28 0.07 -0.21 -0.04 7.28 7.38 3gi8H1 PHE 95 HE2 0.07 0.09 -0.17 -0.04 7.38 7.33 3gi8H1 PHE 95 HZ 0.01 -0.01 -0.09 -0.04 7.32 7.19 3gi8H1 CYS 96 H -0.14 0.10 0.17 -0.55 8.50 8.08 3gi8H1 CYS 96 HA -1.04 0.31 0.88 -0.75 4.58 3.98 3gi8H1 CYS 96 HB2 -1.17 0.06 0.03 -0.04 2.97 1.85 3gi8H1 CYS 96 HB3 -2.16 0.02 -0.00 -0.04 2.97 0.79 3gi8H1 ALA 97 H -0.49 0.68 0.22 -0.55 8.40 8.26 3gi8H1 ALA 97 HA -0.41 0.15 0.79 -0.75 4.34 4.12 3gi8H1 ALA 97 HB3 -1.24 0.00 -0.17 -0.04 1.41 -0.04 3gi8H1 ARG 98 H -0.25 0.60 0.27 -0.55 8.46 8.52 3gi8H1 ARG 98 HA -0.14 0.24 0.60 -0.75 4.34 4.29 3gi8H1 ARG 98 HB2 -0.21 0.01 0.03 -0.04 1.90 1.68 3gi8H1 ARG 98 HB3 -0.19 -0.10 0.11 -0.04 1.80 1.57 3gi8H1 ARG 98 HG2 -0.16 -0.03 -0.28 -0.04 1.67 1.16 3gi8H1 ARG 98 HG3 -0.25 0.11 -0.05 -0.04 1.67 1.45 3gi8H1 ARG 98 HD2 -2.08 -0.01 -0.15 -0.04 3.22 0.93 3gi8H1 ARG 98 HD3 -1.16 0.01 -0.13 -0.04 3.22 1.90 3gi8H1 SER 99 H -0.07 0.51 0.17 -0.55 8.46 8.53 3gi8H1 SER 99 HA -0.10 0.17 0.70 -0.75 4.49 4.51 3gi8H1 SER 99 HB2 -1.02 -0.05 -0.25 -0.04 3.95 2.59 3gi8H1 SER 99 HB3 -0.55 -0.12 -0.00 -0.04 3.93 3.22 3gi8H1 PRO 100 HA -0.18 0.04 0.50 -0.51 4.44 4.28 3gi8H1 PRO 100 HB2 -0.84 -0.00 -0.05 -0.04 2.28 1.35 3gi8H1 PRO 100 HB3 -0.45 0.02 0.03 -0.04 2.02 1.57 3gi8H1 PRO 100 HG2 -0.14 0.04 0.03 -0.04 2.03 1.92 3gi8H1 PRO 100 HG3 0.06 0.03 0.03 -0.04 2.03 2.10 3gi8H1 PRO 100 HD2 0.07 0.27 0.17 -0.04 3.68 4.15 3gi8H1 PRO 100 HD3 0.04 0.05 0.11 -0.04 3.65 3.81 3gi8H1 HIS 101 H -0.30 0.26 0.18 -0.55 8.41 8.01 3gi8H1 HIS 101 HA 0.10 0.16 0.82 -0.75 4.63 4.97 3gi8H1 HIS 101 HB2 -0.49 -0.11 -0.02 -0.04 3.26 2.61 3gi8H1 HIS 101 HB3 -0.40 0.19 0.21 -0.04 3.20 3.15 3gi8H1 HIS 101 HD2 -0.29 0.06 -0.23 -0.04 6.97 6.47 3gi8H1 HIS 101 HE1 -1.19 -0.05 -0.06 -0.04 7.75 6.40 3gi8H1 TYR 102 H 0.51 0.30 -0.01 -0.55 8.29 8.55 3gi8H1 TYR 102 HA 0.06 0.10 0.83 -0.75 4.56 4.80 3gi8H1 TYR 102 HB2 0.25 0.00 -0.03 -0.04 3.06 3.25 3gi8H1 TYR 102 HB3 0.38 0.03 0.11 -0.04 2.98 3.45 3gi8H1 TYR 102 HD2 0.15 -0.03 -0.06 -0.04 7.15 7.16 3gi8H1 TYR 102 HE2 0.05 0.00 -0.04 -0.04 6.85 6.82 3gi8H1 TYR 103 H 0.41 0.14 0.06 -0.55 8.29 8.36 3gi8H1 TYR 103 HA 0.01 0.10 -0.03 -0.75 4.56 3.89 3gi8H1 TYR 103 HB2 -0.06 -0.03 0.16 -0.04 3.06 3.09 3gi8H1 TYR 103 HB3 -0.08 0.03 -0.01 -0.04 2.98 2.87 3gi8H1 TYR 103 HD2 -0.26 0.03 -0.00 -0.04 7.15 6.88 3gi8H1 TYR 103 HE2 -0.42 0.05 -0.01 -0.04 6.85 6.44 3gi8H1 GLY 104 H 0.16 0.06 0.03 -0.55 8.43 8.14 3gi8H1 GLY 104 HA2 0.05 0.15 0.44 -0.51 4.01 4.15 3gi8H1 GLY 104 HA3 0.04 -0.03 0.39 -0.51 4.01 3.90 3gi8H1 THR 105 H 0.03 0.63 -0.35 -0.55 8.28 8.04 3gi8H1 THR 105 HA -0.12 0.17 0.91 -0.75 4.39 4.60 3gi8H1 THR 105 HB -0.37 -0.05 -0.36 -0.04 4.32 3.50 3gi8H1 THR 105 HG23 0.01 0.05 -0.13 -0.04 1.22 1.12 3gi8H1 THR 106 H -0.37 0.10 0.14 -0.55 8.28 7.60 3gi8H1 THR 106 HA -0.14 0.21 0.58 -0.75 4.39 4.29 3gi8H1 THR 106 HB -0.30 -0.04 0.10 -0.04 4.32 4.04 3gi8H1 THR 106 HG23 -0.34 -0.00 -0.01 -0.04 1.22 0.83 3gi8H1 TYR 107 H -0.15 0.02 -0.18 -0.55 8.29 7.43 3gi8H1 TYR 107 HA -0.19 0.11 0.70 -0.75 4.56 4.43 3gi8H1 TYR 107 HB2 -0.06 -0.03 0.03 -0.04 3.06 2.96 3gi8H1 TYR 107 HB3 -0.56 0.09 -0.05 -0.04 2.98 2.42 3gi8H1 TYR 107 HD2 -0.12 0.03 -0.01 -0.04 7.15 7.01 3gi8H1 TYR 107 HE2 -0.06 0.01 -0.02 -0.04 6.85 6.74 3gi8H1 ASN 108 H -0.15 0.18 0.21 -0.55 8.53 8.22 3gi8H1 ASN 108 HA -0.03 0.18 0.72 -0.75 4.76 4.89 3gi8H1 ASN 108 HB2 -0.11 -0.03 0.06 -0.04 2.88 2.76 3gi8H1 ASN 108 HB3 -0.09 0.04 0.00 -0.04 2.79 2.71 3gi8H1 ASN 108 HD21 -0.07 -0.00 -0.06 -0.04 7.03 6.86 3gi8H1 ASN 108 HD22 -0.10 -0.03 -0.03 -0.04 7.74 7.54 3gi8H1 TYR 109 H 0.16 0.24 0.13 -0.55 8.29 8.27 3gi8H1 TYR 109 HA 0.04 0.17 0.88 -0.75 4.56 4.90 3gi8H1 TYR 109 HB2 0.07 0.12 0.06 -0.04 3.06 3.26 3gi8H1 TYR 109 HB3 0.04 0.04 0.07 -0.04 2.98 3.08 3gi8H1 TYR 109 HD2 0.10 0.13 -0.13 -0.04 7.15 7.20 3gi8H1 TYR 109 HE2 0.12 -0.05 -0.12 -0.04 6.85 6.76 3gi8H1 PRO 110 HA 0.07 0.12 0.59 -0.51 4.44 4.71 3gi8H1 PRO 110 HB2 0.09 0.02 0.07 -0.04 2.28 2.41 3gi8H1 PRO 110 HB3 0.06 0.02 0.08 -0.04 2.02 2.13 3gi8H1 PRO 110 HG2 0.08 0.04 -0.13 -0.04 2.03 1.97 3gi8H1 PRO 110 HG3 0.06 0.04 0.01 -0.04 2.03 2.10 3gi8H1 PRO 110 HD2 0.21 0.07 0.17 -0.04 3.68 4.08 3gi8H1 PRO 110 HD3 0.09 0.15 0.15 -0.04 3.65 4.00 3gi8H1 MET 111 H 0.11 0.12 0.06 -0.55 8.47 8.21 3gi8H1 MET 111 HA -0.17 0.36 0.86 -0.75 4.52 4.83 3gi8H1 MET 111 HB2 0.01 -0.05 0.07 -0.04 2.15 2.14 3gi8H1 MET 111 HB3 -0.73 0.02 -0.13 -0.04 2.03 1.15 3gi8H1 MET 111 HG2 -0.43 0.09 -0.34 -0.04 2.63 1.91 3gi8H1 MET 111 HG3 -0.08 -0.04 -0.27 -0.04 2.56 2.12 3gi8H1 MET 111 HE3 0.23 -0.01 -0.08 -0.04 2.10 2.20 3gi8H1 ASP 112 H -0.06 0.28 0.16 -0.55 8.40 8.23 3gi8H1 ASP 112 HA -0.06 0.14 0.57 -0.75 4.63 4.53 3gi8H1 ASP 112 HB2 -0.25 -0.00 0.03 -0.04 2.71 2.44 3gi8H1 ASP 112 HB3 -0.04 -0.01 -0.02 -0.04 2.70 2.58 3gi8H1 TYR 113 H -0.03 0.19 0.02 -0.55 8.29 7.93 3gi8H1 TYR 113 HA 0.14 0.21 0.81 -0.75 4.56 4.96 3gi8H1 TYR 113 HB2 -0.20 -0.11 -0.02 -0.04 3.06 2.69 3gi8H1 TYR 113 HB3 -0.06 0.07 -0.10 -0.04 2.98 2.86 3gi8H1 TYR 113 HD2 -0.11 -0.03 -0.09 -0.04 7.15 6.88 3gi8H1 TYR 113 HE2 -0.07 -0.02 -0.02 -0.04 6.85 6.70 3gi8H1 TRP 114 H 0.38 0.26 0.15 -0.55 7.97 8.21 3gi8H1 TRP 114 HA -0.02 0.15 1.05 -0.75 4.62 5.04 3gi8H1 TRP 114 HB2 -0.06 -0.01 0.02 -0.04 3.23 3.14 3gi8H1 TRP 114 HB3 -0.05 0.16 0.06 -0.04 3.23 3.35 3gi8H1 TRP 114 HD1 -0.12 -0.08 -0.47 -0.04 7.22 6.51 3gi8H1 TRP 114 HE1 -0.10 0.28 -0.11 -0.04 10.20 10.23 3gi8H1 TRP 114 HE3 -0.44 0.07 -0.10 -0.04 7.59 7.08 3gi8H1 TRP 114 HZ2 -0.05 -0.04 -0.07 -0.04 7.44 7.25 3gi8H1 TRP 114 HZ3 -0.31 -0.02 -0.15 -0.04 7.13 6.61 3gi8H1 TRP 114 HH2 -0.04 -0.04 -0.13 -0.04 7.19 6.94 3gi8H1 GLY 115 H 0.16 0.49 0.29 -0.55 8.43 8.83 3gi8H1 GLY 115 HA2 0.12 0.27 0.84 -0.51 4.01 4.73 3gi8H1 GLY 115 HA3 0.11 -0.07 0.39 -0.51 4.01 3.92 3gi8H1 GLN 116 H 0.12 0.16 0.25 -0.55 8.47 8.45 3gi8H1 GLN 116 HA 0.20 0.09 0.45 -0.75 4.36 4.34 3gi8H1 GLN 116 HB2 0.07 0.13 0.10 -0.04 2.15 2.41 3gi8H1 GLN 116 HB3 0.08 -0.01 0.15 -0.04 2.02 2.20 3gi8H1 GLN 116 HG2 0.08 -0.04 0.19 -0.04 2.40 2.59 3gi8H1 GLN 116 HG3 0.05 0.01 0.11 -0.04 2.39 2.52 3gi8H1 GLN 116 HE21 0.04 -0.01 0.02 -0.04 6.97 6.98 3gi8H1 GLN 116 HE22 0.04 -0.01 0.04 -0.04 7.69 7.72 3gi8H1 GLY 117 H 0.15 -0.13 -0.27 -0.55 8.43 7.63 3gi8H1 GLY 117 HA2 -0.11 0.08 0.30 -0.51 4.01 3.77 3gi8H1 GLY 117 HA3 -0.37 0.12 0.56 -0.51 4.01 3.81 3gi8H1 THR 118 H 0.01 0.50 0.25 -0.55 8.28 8.50 3gi8H1 THR 118 HA 0.03 0.54 0.95 -0.75 4.39 5.15 3gi8H1 THR 118 HB 0.16 -0.11 0.15 -0.04 4.32 4.47 3gi8H1 THR 118 HG23 0.07 -0.02 -0.38 -0.04 1.22 0.84 3gi8H1 SER 119 H 0.00 0.60 0.27 -0.55 8.46 8.79 3gi8H1 SER 119 HA 0.01 0.17 0.97 -0.75 4.49 4.88 3gi8H1 SER 119 HB2 -0.01 -0.00 -0.05 -0.04 3.95 3.84 3gi8H1 SER 119 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.90 3gi8H1 VAL 120 H 0.14 0.83 0.44 -0.55 8.24 9.10 3gi8H1 VAL 120 HA 0.07 0.17 0.89 -0.75 4.13 4.52 3gi8H1 VAL 120 HB 0.35 0.06 0.24 -0.04 2.12 2.73 3gi8H1 VAL 120 HG13 0.08 -0.03 -0.28 -0.04 0.97 0.69 3gi8H1 VAL 120 HG23 0.09 0.00 -0.12 -0.04 0.95 0.88 3gi8H1 THR 121 H 0.04 0.75 0.39 -0.55 8.28 8.92 3gi8H1 THR 121 HA 0.09 0.09 0.90 -0.75 4.39 4.71 3gi8H1 THR 121 HB 0.02 -0.02 0.17 -0.04 4.32 4.45 3gi8H1 THR 121 HG23 0.13 -0.02 -0.14 -0.04 1.22 1.15 3gi8H1 VAL 122 H 0.10 0.18 0.06 -0.55 8.24 8.03 3gi8H1 VAL 122 HA 0.08 0.46 0.88 -0.75 4.13 4.79 3gi8H1 VAL 122 HB 0.07 -0.10 -0.08 -0.04 2.12 1.98 3gi8H1 VAL 122 HG13 0.05 -0.01 -0.51 -0.04 0.97 0.45 3gi8H1 VAL 122 HG23 0.08 0.02 -0.33 -0.04 0.95 0.67 3gi8H1 SER 123 H 0.11 0.70 0.12 -0.55 8.46 8.84 3gi8H1 SER 123 HA 0.07 0.01 0.63 -0.75 4.49 4.45 3gi8H1 SER 123 HB2 0.27 0.09 -0.30 -0.04 3.95 3.97 3gi8H1 SER 123 HB3 0.43 0.07 -0.17 -0.04 3.93 4.22 3gi8H1 SER 124 H 0.00 0.10 0.16 -0.55 8.46 8.17 3gi8H1 SER 124 HA 0.02 0.15 0.68 -0.75 4.49 4.59 3gi8H1 SER 124 HB2 -0.03 -0.04 0.10 -0.04 3.95 3.94 3gi8H1 SER 124 HB3 -0.02 0.03 0.04 -0.04 3.93 3.94 3gi8H1 ALA 125 H -0.13 -0.08 -0.10 -0.55 8.40 7.55 3gi8H1 ALA 125 HA -0.17 0.00 0.33 -0.75 4.34 3.75 3gi8H1 ALA 125 HB3 -0.84 0.02 0.03 -0.04 1.41 0.57 3gi8H1 LYS 126 H -0.07 0.05 0.12 -0.55 8.42 7.97 3gi8H1 LYS 126 HA 0.09 0.12 0.56 -0.75 4.32 4.34 3gi8H1 LYS 126 HB2 0.02 -0.04 0.05 -0.04 1.87 1.85 3gi8H1 LYS 126 HB3 0.06 0.11 -0.05 -0.04 1.79 1.87 3gi8H1 LYS 126 HG2 0.04 0.03 0.02 -0.04 1.46 1.51 3gi8H1 LYS 126 HG3 0.01 -0.02 0.02 -0.04 1.46 1.42 3gi8H1 LYS 126 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 3gi8H1 LYS 126 HD3 0.03 0.04 0.01 -0.04 1.68 1.72 3gi8H1 LYS 126 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 3gi8H1 LYS 126 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 3gi8H1 THR 127 H 0.14 0.09 0.09 -0.55 8.28 8.06 3gi8H1 THR 127 HA 0.32 0.18 0.40 -0.75 4.39 4.54 3gi8H1 THR 127 HB 0.14 -0.04 0.03 -0.04 4.32 4.42 3gi8H1 THR 127 HG23 0.09 -0.01 0.11 -0.04 1.22 1.36 3gi8H1 THR 128 H 0.27 0.39 0.33 -0.55 8.28 8.72 3gi8H1 THR 128 HA 0.11 0.17 0.94 -0.75 4.39 4.85 3gi8H1 THR 128 HB 0.07 0.10 0.04 -0.04 4.32 4.49 3gi8H1 THR 128 HG23 0.07 0.00 -0.25 -0.04 1.22 1.00 3gi8H1 PRO 129 HA 0.03 0.03 0.45 -0.51 4.44 4.44 3gi8H1 PRO 129 HB2 0.02 0.10 -0.01 -0.04 2.28 2.34 3gi8H1 PRO 129 HB3 0.08 0.00 0.08 -0.04 2.02 2.13 3gi8H1 PRO 129 HG2 0.03 0.03 0.05 -0.04 2.03 2.10 3gi8H1 PRO 129 HG3 0.04 0.02 0.07 -0.04 2.03 2.12 3gi8H1 PRO 129 HD2 0.06 0.07 0.24 -0.04 3.68 4.01 3gi8H1 PRO 129 HD3 0.08 0.16 0.17 -0.04 3.65 4.03 3gi8H1 PRO 130 HA 0.04 0.28 0.31 -0.51 4.44 4.55 3gi8H1 PRO 130 HB2 -0.14 0.01 -0.24 -0.04 2.28 1.87 3gi8H1 PRO 130 HB3 -0.27 -0.03 -0.14 -0.04 2.02 1.54 3gi8H1 PRO 130 HG2 -0.14 0.01 -0.09 -0.04 2.03 1.77 3gi8H1 PRO 130 HG3 -0.27 -0.02 -0.14 -0.04 2.03 1.56 3gi8H1 PRO 130 HD2 -0.05 0.05 0.13 -0.04 3.68 3.77 3gi8H1 PRO 130 HD3 -0.40 0.10 0.11 -0.04 3.65 3.43 3gi8H1 SER 131 H -0.03 0.73 0.29 -0.55 8.46 8.90 3gi8H1 SER 131 HA -0.20 0.11 0.84 -0.75 4.49 4.48 3gi8H1 SER 131 HB2 -0.12 -0.01 0.15 -0.04 3.95 3.92 3gi8H1 SER 131 HB3 -0.53 -0.03 -0.00 -0.04 3.93 3.33 3gi8H1 VAL 132 H -0.33 0.19 0.08 -0.55 8.24 7.64 3gi8H1 VAL 132 HA -0.24 0.29 0.95 -0.75 4.13 4.37 3gi8H1 VAL 132 HB -0.14 -0.02 0.05 -0.04 2.12 1.97 3gi8H1 VAL 132 HG13 -0.11 0.00 -0.23 -0.04 0.97 0.59 3gi8H1 VAL 132 HG23 -0.15 0.01 -0.21 -0.04 0.95 0.57 3gi8H1 TYR 133 H -0.07 0.77 0.34 -0.55 8.29 8.78 3gi8H1 TYR 133 HA 0.02 0.22 1.03 -0.75 4.56 5.08 3gi8H1 TYR 133 HB2 0.03 -0.07 0.11 -0.04 3.06 3.09 3gi8H1 TYR 133 HB3 0.03 0.07 0.06 -0.04 2.98 3.10 3gi8H1 TYR 133 HD2 0.03 0.03 -0.05 -0.04 7.15 7.11 3gi8H1 TYR 133 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 3gi8H1 PRO 134 HA 0.11 0.10 0.61 -0.51 4.44 4.75 3gi8H1 PRO 134 HB2 0.11 -0.01 0.01 -0.04 2.28 2.35 3gi8H1 PRO 134 HB3 0.10 0.08 0.08 -0.04 2.02 2.24 3gi8H1 PRO 134 HG2 0.11 0.02 0.12 -0.04 2.03 2.23 3gi8H1 PRO 134 HG3 0.11 0.06 0.13 -0.04 2.03 2.28 3gi8H1 PRO 134 HD2 0.20 0.08 0.28 -0.04 3.68 4.20 3gi8H1 PRO 134 HD3 0.12 0.19 0.21 -0.04 3.65 4.12 3gi8H1 LEU 135 H 0.11 0.57 0.21 -0.55 8.37 8.71 3gi8H1 LEU 135 HA 0.06 0.19 0.83 -0.75 4.35 4.68 3gi8H1 LEU 135 HB2 0.07 -0.17 0.05 -0.04 1.64 1.54 3gi8H1 LEU 135 HB3 0.04 0.03 -0.05 -0.04 1.64 1.62 3gi8H1 LEU 135 HG 0.11 -0.02 -0.43 -0.04 1.64 1.25 3gi8H1 LEU 135 HD13 0.07 -0.02 -0.16 -0.04 0.93 0.78 3gi8H1 LEU 135 HD23 0.06 0.07 -0.10 -0.04 0.89 0.88 3gi8H1 ALA 136 H 0.05 0.25 0.02 -0.55 8.40 8.18 3gi8H1 ALA 136 HA -0.09 0.17 0.89 -0.75 4.34 4.56 3gi8H1 ALA 136 HB3 0.18 -0.01 -0.02 -0.04 1.41 1.52 3gi8H1 PRO 137 HA 0.04 -0.00 0.47 -0.51 4.44 4.44 3gi8H1 PRO 137 HB2 0.09 -0.06 -0.01 -0.04 2.28 2.26 3gi8H1 PRO 137 HB3 0.05 0.04 0.14 -0.04 2.02 2.21 3gi8H1 PRO 137 HG2 0.26 0.03 0.07 -0.04 2.03 2.35 3gi8H1 PRO 137 HG3 0.14 0.07 0.07 -0.04 2.03 2.27 3gi8H1 PRO 137 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 3gi8H1 PRO 137 HD3 -0.07 0.26 0.19 -0.04 3.65 3.99 3gi8H1 GLY 138 H 0.04 0.09 0.11 -0.55 8.43 8.12 3gi8H1 GLY 138 HA2 0.06 0.27 0.81 -0.51 4.01 4.63 3gi8H1 GLY 138 HA3 0.04 0.02 0.38 -0.51 4.01 3.94 3gi8H1 CYS 139 H 0.05 0.15 -0.31 -0.55 8.50 7.84 3gi8H1 CYS 139 HA 0.03 0.06 0.41 -0.75 4.58 4.33 3gi8H1 CYS 139 HB2 0.02 0.00 0.13 -0.04 2.97 3.08 3gi8H1 CYS 139 HB3 0.03 0.03 0.14 -0.04 2.97 3.13 3gi8H1 THR 143 HA 0.03 -0.09 0.24 -0.75 4.39 3.82 3gi8H1 THR 143 HB 0.02 -0.01 0.09 -0.04 4.32 4.39 3gi8H1 THR 143 HG23 0.03 -0.01 0.09 -0.04 1.22 1.29 3gi8H1 GLY 144 H 0.03 0.17 0.11 -0.55 8.43 8.20 3gi8H1 GLY 144 HA2 0.02 -0.05 0.32 -0.51 4.01 3.79 3gi8H1 GLY 144 HA3 0.02 0.20 0.69 -0.51 4.01 4.41 3gi8H1 SER 145 H 0.01 0.11 0.17 -0.55 8.46 8.21 3gi8H1 SER 145 HA 0.01 0.05 0.45 -0.75 4.49 4.25 3gi8H1 SER 145 HB2 0.01 -0.02 0.13 -0.04 3.95 4.02 3gi8H1 SER 145 HB3 0.01 0.00 0.09 -0.04 3.93 3.99 3gi8H1 SER 146 H 0.01 0.13 0.05 -0.55 8.46 8.10 3gi8H1 SER 146 HA 0.02 -0.05 0.90 -0.75 4.49 4.61 3gi8H1 SER 146 HB2 -0.01 0.11 -0.26 -0.04 3.95 3.75 3gi8H1 SER 146 HB3 0.00 -0.05 -0.12 -0.04 3.93 3.72 3gi8H1 VAL 147 H 0.00 0.90 0.29 -0.55 8.24 8.88 3gi8H1 VAL 147 HA 0.01 0.15 0.91 -0.75 4.13 4.44 3gi8H1 VAL 147 HB 0.10 0.05 -0.19 -0.04 2.12 2.04 3gi8H1 VAL 147 HG13 0.13 0.01 -0.09 -0.04 0.97 0.98 3gi8H1 VAL 147 HG23 0.07 0.02 -0.10 -0.04 0.95 0.90 3gi8H1 THR 148 H -0.05 0.20 0.18 -0.55 8.28 8.05 3gi8H1 THR 148 HA -0.15 0.23 1.12 -0.75 4.39 4.83 3gi8H1 THR 148 HB -0.04 -0.02 0.11 -0.04 4.32 4.33 3gi8H1 THR 148 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.01 3gi8H1 LEU 149 H -0.32 0.80 0.46 -0.55 8.37 8.76 3gi8H1 LEU 149 HA -0.24 0.28 0.99 -0.75 4.35 4.63 3gi8H1 LEU 149 HB2 -0.55 -0.06 0.03 -0.04 1.64 1.01 3gi8H1 LEU 149 HB3 -0.38 0.01 0.12 -0.04 1.64 1.35 3gi8H1 LEU 149 HG -0.62 -0.05 -0.36 -0.04 1.64 0.57 3gi8H1 LEU 149 HD13 -1.38 -0.02 -0.10 -0.04 0.93 -0.61 3gi8H1 LEU 149 HD23 -1.12 0.04 -0.00 -0.04 0.89 -0.24 3gi8H1 GLY 150 H -0.03 0.52 0.37 -0.55 8.43 8.75 3gi8H1 GLY 150 HA2 0.20 0.19 0.93 -0.51 4.01 4.82 3gi8H1 GLY 150 HA3 0.12 -0.00 0.34 -0.51 4.01 3.96 3gi8H1 CYS 151 H 0.32 0.53 0.29 -0.55 8.50 9.09 3gi8H1 CYS 151 HA 0.14 0.18 0.85 -0.75 4.58 4.99 3gi8H1 CYS 151 HB2 0.06 -0.05 -0.26 -0.04 2.97 2.68 3gi8H1 CYS 151 HB3 -0.03 -0.06 0.02 -0.04 2.97 2.86 3gi8H1 LEU 152 H 0.11 0.90 0.28 -0.55 8.37 9.12 3gi8H1 LEU 152 HA 0.11 0.12 0.96 -0.75 4.35 4.78 3gi8H1 LEU 152 HB2 0.12 -0.03 0.01 -0.04 1.64 1.69 3gi8H1 LEU 152 HB3 0.21 0.03 0.17 -0.04 1.64 2.01 3gi8H1 LEU 152 HG 0.19 0.00 -0.28 -0.04 1.64 1.51 3gi8H1 LEU 152 HD13 0.09 0.03 -0.03 -0.04 0.93 0.98 3gi8H1 LEU 152 HD23 0.16 -0.01 -0.06 -0.04 0.89 0.93 3gi8H1 VAL 153 H 0.10 0.55 0.28 -0.55 8.24 8.61 3gi8H1 VAL 153 HA -0.04 0.30 0.94 -0.75 4.13 4.57 3gi8H1 VAL 153 HB 0.05 -0.08 0.05 -0.04 2.12 2.09 3gi8H1 VAL 153 HG13 -0.19 -0.00 -0.24 -0.04 0.97 0.49 3gi8H1 VAL 153 HG23 -0.07 0.01 -0.29 -0.04 0.95 0.56 3gi8H1 LYS 154 H 0.02 0.69 0.33 -0.55 8.42 8.90 3gi8H1 LYS 154 HA 0.16 0.12 1.02 -0.75 4.32 4.87 3gi8H1 LYS 154 HB2 0.18 -0.03 -0.20 -0.04 1.87 1.77 3gi8H1 LYS 154 HB3 0.20 0.04 0.03 -0.04 1.79 2.02 3gi8H1 LYS 154 HG2 0.11 0.04 -0.10 -0.04 1.46 1.47 3gi8H1 LYS 154 HG3 0.10 -0.03 0.02 -0.04 1.46 1.51 3gi8H1 LYS 154 HD2 0.12 -0.02 -0.07 -0.04 1.69 1.69 3gi8H1 LYS 154 HD3 0.28 0.01 -0.07 -0.04 1.68 1.86 3gi8H1 LYS 154 HE2 0.06 -0.01 -0.05 -0.04 2.99 2.95 3gi8H1 LYS 154 HE3 0.09 0.02 -0.06 -0.04 2.99 2.99 3gi8H1 GLY 155 H 0.05 0.23 0.17 -0.55 8.43 8.33 3gi8H1 GLY 155 HA2 0.01 -0.02 0.29 -0.51 4.01 3.78 3gi8H1 GLY 155 HA3 0.06 0.01 0.32 -0.51 4.01 3.89 3gi8H1 TYR 156 H -0.16 0.34 0.11 -0.55 8.29 8.03 3gi8H1 TYR 156 HA -0.01 0.42 0.79 -0.75 4.56 5.00 3gi8H1 TYR 156 HB2 -0.49 0.09 -0.05 -0.04 3.06 2.58 3gi8H1 TYR 156 HB3 -0.19 -0.05 -0.31 -0.04 2.98 2.39 3gi8H1 TYR 156 HD2 -0.06 0.11 -0.43 -0.04 7.15 6.73 3gi8H1 TYR 156 HE2 -0.03 -0.04 -0.21 -0.04 6.85 6.53 3gi8H1 PHE 157 H 0.24 0.69 0.26 -0.55 8.34 8.98 3gi8H1 PHE 157 HA 0.26 -0.09 0.41 -0.75 4.62 4.45 3gi8H1 PHE 157 HB2 0.03 0.09 -0.13 -0.04 3.15 3.09 3gi8H1 PHE 157 HB3 0.08 0.13 0.06 -0.04 3.06 3.30 3gi8H1 PHE 157 HD2 0.04 0.05 -0.28 -0.04 7.28 7.04 3gi8H1 PHE 157 HE2 0.05 0.03 -0.15 -0.04 7.38 7.27 3gi8H1 PHE 157 HZ 0.07 -0.07 -0.12 -0.04 7.32 7.16 3gi8H1 PRO 158 HA -0.96 0.05 0.27 -0.51 4.44 3.29 3gi8H1 PRO 158 HB2 -0.33 0.10 0.07 -0.04 2.28 2.07 3gi8H1 PRO 158 HB3 -0.98 0.01 0.02 -0.04 2.02 1.04 3gi8H1 PRO 158 HG2 -0.11 0.11 -0.10 -0.04 2.03 1.89 3gi8H1 PRO 158 HG3 -0.14 0.01 -0.02 -0.04 2.03 1.84 3gi8H1 PRO 158 HD2 0.06 0.02 0.22 -0.04 3.68 3.93 3gi8H1 PRO 158 HD3 0.05 0.11 0.04 -0.04 3.65 3.81 3gi8H1 GLU 159 H -0.26 0.08 0.04 -0.55 8.60 7.91 3gi8H1 GLU 159 HA 0.04 0.02 0.58 -0.75 4.29 4.17 3gi8H1 GLU 159 HB2 -0.31 -0.01 0.07 -0.04 2.09 1.79 3gi8H1 GLU 159 HB3 -0.18 0.04 -0.05 -0.04 1.99 1.77 3gi8H1 GLU 159 HG2 -0.42 -0.02 0.03 -0.04 2.34 1.88 3gi8H1 GLU 159 HG3 -1.97 -0.01 -0.04 -0.04 2.34 0.28 3gi8H1 SER 160 H -0.03 0.14 0.06 -0.55 8.46 8.08 3gi8H1 SER 160 HA 0.09 0.01 0.38 -0.75 4.49 4.21 3gi8H1 SER 160 HB2 -0.02 0.08 0.14 -0.04 3.95 4.11 3gi8H1 SER 160 HB3 -0.06 -0.04 0.04 -0.04 3.93 3.84 3gi8H1 VAL 161 H -0.07 0.10 0.13 -0.55 8.24 7.86 3gi8H1 VAL 161 HA -0.06 0.33 1.06 -0.75 4.13 4.70 3gi8H1 VAL 161 HB -0.21 0.06 -0.06 -0.04 2.12 1.87 3gi8H1 VAL 161 HG13 -0.70 -0.02 -0.20 -0.04 0.97 0.01 3gi8H1 VAL 161 HG23 -0.23 -0.03 -0.18 -0.04 0.95 0.47 3gi8H1 THR 162 H -0.09 0.62 0.32 -0.55 8.28 8.58 3gi8H1 THR 162 HA -0.06 0.14 0.78 -0.75 4.39 4.50 3gi8H1 THR 162 HB -0.06 -0.06 0.10 -0.04 4.32 4.25 3gi8H1 THR 162 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.06 3gi8H1 VAL 163 H -0.07 0.21 0.09 -0.55 8.24 7.92 3gi8H1 VAL 163 HA -0.21 0.39 1.07 -0.75 4.13 4.62 3gi8H1 VAL 163 HB -0.08 -0.02 0.04 -0.04 2.12 2.01 3gi8H1 VAL 163 HG13 -0.54 -0.00 -0.23 -0.04 0.97 0.16 3gi8H1 VAL 163 HG23 -0.10 -0.00 -0.23 -0.04 0.95 0.58 3gi8H1 THR 164 H -0.28 0.62 0.27 -0.55 8.28 8.35 3gi8H1 THR 164 HA -0.08 0.24 0.94 -0.75 4.39 4.74 3gi8H1 THR 164 HB -0.04 -0.06 -0.13 -0.04 4.32 4.05 3gi8H1 THR 164 HG23 -0.04 0.02 -0.20 -0.04 1.22 0.96 3gi8H1 TRP 165 H 0.18 0.33 0.16 -0.55 7.97 8.09 3gi8H1 TRP 165 HA -0.02 0.39 1.07 -0.75 4.62 5.31 3gi8H1 TRP 165 HB2 -0.04 0.12 0.10 -0.04 3.23 3.37 3gi8H1 TRP 165 HB3 -0.03 -0.02 -0.03 -0.04 3.23 3.11 3gi8H1 TRP 165 HD1 -0.04 0.07 -0.11 -0.04 7.22 7.09 3gi8H1 TRP 165 HE1 -0.03 0.03 -0.27 -0.04 10.20 9.89 3gi8H1 TRP 165 HE3 -0.05 -0.05 -0.27 -0.04 7.59 7.18 3gi8H1 TRP 165 HZ2 -0.00 0.11 -0.37 -0.04 7.44 7.13 3gi8H1 TRP 165 HZ3 -0.08 0.01 -0.32 -0.04 7.13 6.70 3gi8H1 TRP 165 HH2 -0.05 0.04 -0.55 -0.04 7.19 6.59 3gi8H1 ASN 166 H 0.18 0.52 0.30 -0.55 8.53 8.99 3gi8H1 ASN 166 HA 0.09 0.06 0.35 -0.75 4.76 4.50 3gi8H1 ASN 166 HB2 0.12 -0.01 -0.17 -0.04 2.88 2.78 3gi8H1 ASN 166 HB3 0.08 0.04 0.24 -0.04 2.79 3.10 3gi8H1 ASN 166 HD21 0.10 0.23 0.09 -0.04 7.03 7.40 3gi8H1 ASN 166 HD22 0.07 -0.04 0.01 -0.04 7.74 7.74 3gi8H1 SER 167 H 0.02 0.13 -0.22 -0.55 8.46 7.84 3gi8H1 SER 167 HA -0.01 0.03 0.17 -0.75 4.49 3.93 3gi8H1 SER 167 HB2 0.01 -0.04 -0.11 -0.04 3.95 3.77 3gi8H1 SER 167 HB3 0.02 0.17 0.07 -0.04 3.93 4.15 3gi8H1 GLY 168 H 0.06 0.35 -0.67 -0.55 8.43 7.62 3gi8H1 GLY 168 HA2 0.04 -0.03 0.28 -0.51 4.01 3.79 3gi8H1 GLY 168 HA3 0.02 0.17 0.65 -0.51 4.01 4.34 3gi8H1 SER 169 H 0.05 0.34 -0.18 -0.55 8.46 8.12 3gi8H1 SER 169 HA 0.02 0.08 0.37 -0.75 4.49 4.21 3gi8H1 SER 169 HB2 0.02 -0.05 0.10 -0.04 3.95 3.98 3gi8H1 SER 169 HB3 0.03 0.02 0.07 -0.04 3.93 4.01 3gi8H1 LEU 170 H 0.09 0.27 -0.21 -0.55 8.37 7.97 3gi8H1 LEU 170 HA 0.01 0.07 0.89 -0.75 4.35 4.57 3gi8H1 LEU 170 HB2 0.13 -0.03 -0.01 -0.04 1.64 1.69 3gi8H1 LEU 170 HB3 -0.04 -0.02 -0.06 -0.04 1.64 1.48 3gi8H1 LEU 170 HG 0.06 -0.01 -0.15 -0.04 1.64 1.49 3gi8H1 LEU 170 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 3gi8H1 LEU 170 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.84 3gi8H1 SER 171 H -0.02 -0.20 0.21 -0.55 8.46 7.91 3gi8H1 SER 171 HA -0.00 0.11 0.57 -0.75 4.49 4.42 3gi8H1 SER 171 HB2 -0.00 0.00 0.07 -0.04 3.95 3.98 3gi8H1 SER 171 HB3 0.03 0.15 -0.11 -0.04 3.93 3.96 3gi8H1 SER 172 H -0.04 -0.12 0.21 -0.55 8.46 7.96 3gi8H1 SER 172 HA -0.04 0.15 0.50 -0.75 4.49 4.34 3gi8H1 SER 172 HB2 -0.05 -0.02 0.14 -0.04 3.95 3.98 3gi8H1 SER 172 HB3 -0.04 0.04 0.09 -0.04 3.93 3.98 3gi8H1 SER 173 H -0.12 0.00 -0.21 -0.55 8.46 7.59 3gi8H1 SER 173 HA -0.21 0.24 0.73 -0.75 4.49 4.50 3gi8H1 SER 173 HB2 -0.15 0.10 0.21 -0.04 3.95 4.07 3gi8H1 SER 173 HB3 -0.15 -0.03 0.15 -0.04 3.93 3.86 3gi8H1 VAL 174 H -0.23 0.37 -0.19 -0.55 8.24 7.64 3gi8H1 VAL 174 HA -0.33 0.29 1.02 -0.75 4.13 4.36 3gi8H1 VAL 174 HB -0.05 0.04 0.08 -0.04 2.12 2.14 3gi8H1 VAL 174 HG13 0.16 0.03 -0.15 -0.04 0.97 0.96 3gi8H1 VAL 174 HG23 -0.16 -0.03 -0.25 -0.04 0.95 0.48 3gi8H1 HIS 175 H -0.18 0.42 0.18 -0.55 8.41 8.27 3gi8H1 HIS 175 HA -0.20 0.18 0.95 -0.75 4.63 4.81 3gi8H1 HIS 175 HB2 -0.28 -0.08 0.08 -0.04 3.26 2.94 3gi8H1 HIS 175 HB3 -0.65 0.06 -0.04 -0.04 3.20 2.52 3gi8H1 HIS 175 HD2 0.00 -0.02 -0.14 -0.04 6.97 6.76 3gi8H1 HIS 175 HE1 -0.04 0.02 -0.10 -0.04 7.75 7.58 3gi8H1 THR 176 H -0.13 0.23 0.15 -0.55 8.28 7.97 3gi8H1 THR 176 HA -0.01 0.16 1.04 -0.75 4.39 4.82 3gi8H1 THR 176 HB -0.04 -0.01 0.15 -0.04 4.32 4.39 3gi8H1 THR 176 HG23 0.03 0.01 -0.04 -0.04 1.22 1.17 3gi8H1 PHE 177 H 0.16 0.69 0.33 -0.55 8.34 8.97 3gi8H1 PHE 177 HA 0.05 0.16 0.83 -0.75 4.62 4.90 3gi8H1 PHE 177 HB2 0.07 -0.09 0.20 -0.04 3.15 3.29 3gi8H1 PHE 177 HB3 0.05 0.06 0.05 -0.04 3.06 3.18 3gi8H1 PHE 177 HD2 0.06 0.06 -0.21 -0.04 7.28 7.15 3gi8H1 PHE 177 HE2 0.02 -0.02 -0.13 -0.04 7.38 7.21 3gi8H1 PHE 177 HZ -0.03 -0.02 -0.10 -0.04 7.32 7.13 3gi8H1 PRO 178 HA 0.08 -0.03 0.43 -0.51 4.44 4.41 3gi8H1 PRO 178 HB2 0.09 0.04 0.03 -0.04 2.28 2.41 3gi8H1 PRO 178 HB3 0.06 0.01 0.11 -0.04 2.02 2.16 3gi8H1 PRO 178 HG2 0.07 0.02 0.11 -0.04 2.03 2.19 3gi8H1 PRO 178 HG3 0.05 0.05 0.12 -0.04 2.03 2.21 3gi8H1 PRO 178 HD2 0.19 0.06 0.23 -0.04 3.68 4.12 3gi8H1 PRO 178 HD3 0.08 0.28 0.36 -0.04 3.65 4.32 3gi8H1 ALA 179 H 0.07 0.02 0.19 -0.55 8.40 8.14 3gi8H1 ALA 179 HA 0.16 0.24 0.51 -0.75 4.34 4.49 3gi8H1 ALA 179 HB3 0.06 -0.03 0.03 -0.04 1.41 1.43 3gi8H1 LEU 180 H 0.15 0.67 0.46 -0.55 8.37 9.10 3gi8H1 LEU 180 HA 0.14 0.15 0.81 -0.75 4.35 4.70 3gi8H1 LEU 180 HB2 0.07 0.05 0.12 -0.04 1.64 1.83 3gi8H1 LEU 180 HB3 0.05 -0.03 0.03 -0.04 1.64 1.64 3gi8H1 LEU 180 HG 0.09 0.15 -0.24 -0.04 1.64 1.60 3gi8H1 LEU 180 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 3gi8H1 LEU 180 HD23 0.06 -0.01 0.07 -0.04 0.89 0.97 3gi8H1 LEU 181 H 0.02 0.19 0.13 -0.55 8.37 8.17 3gi8H1 LEU 181 HA -0.24 0.29 0.79 -0.75 4.35 4.43 3gi8H1 LEU 181 HB2 -0.24 0.01 -0.09 -0.04 1.64 1.28 3gi8H1 LEU 181 HB3 -0.10 -0.01 0.11 -0.04 1.64 1.59 3gi8H1 LEU 181 HG -0.24 -0.16 -0.27 -0.04 1.64 0.93 3gi8H1 LEU 181 HD13 -0.98 0.04 -0.45 -0.04 0.93 -0.50 3gi8H1 LEU 181 HD23 -0.13 0.01 -0.07 -0.04 0.89 0.66 3gi8H1 GLN 182 H -0.12 0.85 0.31 -0.55 8.47 8.97 3gi8H1 GLN 182 HA -0.06 0.12 0.84 -0.75 4.36 4.51 3gi8H1 GLN 182 HB2 -0.04 0.03 0.07 -0.04 2.15 2.17 3gi8H1 GLN 182 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.01 3gi8H1 GLN 182 HG2 -0.01 0.00 -0.05 -0.04 2.40 2.30 3gi8H1 GLN 182 HG3 -0.02 -0.01 -0.37 -0.04 2.39 1.96 3gi8H1 GLN 182 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.90 3gi8H1 GLN 182 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.60 3gi8H1 SER 183 H -0.07 0.17 0.08 -0.55 8.46 8.10 3gi8H1 SER 183 HA -0.07 0.03 0.33 -0.75 4.49 4.02 3gi8H1 SER 183 HB2 -0.06 0.14 0.05 -0.04 3.95 4.04 3gi8H1 SER 183 HB3 -0.05 0.02 0.12 -0.04 3.93 3.98 3gi8H1 GLY 184 H -0.14 0.04 -0.22 -0.55 8.43 7.56 3gi8H1 GLY 184 HA2 -0.22 -0.04 0.22 -0.51 4.01 3.46 3gi8H1 GLY 184 HA3 -0.22 0.07 0.42 -0.51 4.01 3.76 3gi8H1 LEU 185 H -0.15 0.49 -0.51 -0.55 8.37 7.65 3gi8H1 LEU 185 HA -0.07 0.26 0.90 -0.75 4.35 4.68 3gi8H1 LEU 185 HB2 -0.07 0.09 0.07 -0.04 1.64 1.69 3gi8H1 LEU 185 HB3 -0.05 -0.13 -0.01 -0.04 1.64 1.41 3gi8H1 LEU 185 HG -0.08 0.05 -0.26 -0.04 1.64 1.31 3gi8H1 LEU 185 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 3gi8H1 LEU 185 HD23 0.00 0.04 -0.27 -0.04 0.89 0.63 3gi8H1 TYR 186 H -0.16 0.82 0.29 -0.55 8.29 8.69 3gi8H1 TYR 186 HA -0.17 0.25 0.80 -0.75 4.56 4.69 3gi8H1 TYR 186 HB2 -1.17 0.14 0.01 -0.04 3.06 2.00 3gi8H1 TYR 186 HB3 -0.69 -0.04 -0.10 -0.04 2.98 2.11 3gi8H1 TYR 186 HD2 -0.07 0.08 -0.25 -0.04 7.15 6.87 3gi8H1 TYR 186 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.65 3gi8H1 THR 187 H 0.07 0.69 0.46 -0.55 8.28 8.95 3gi8H1 THR 187 HA 0.16 0.27 0.98 -0.75 4.39 5.04 3gi8H1 THR 187 HB 0.06 -0.04 0.12 -0.04 4.32 4.43 3gi8H1 THR 187 HG23 0.10 0.01 -0.05 -0.04 1.22 1.25 3gi8H1 MET 188 H 0.27 0.72 0.36 -0.55 8.47 9.27 3gi8H1 MET 188 HA 0.17 0.22 0.71 -0.75 4.52 4.86 3gi8H1 MET 188 HB2 0.17 0.26 0.16 -0.04 2.15 2.70 3gi8H1 MET 188 HB3 0.23 -0.12 -0.06 -0.04 2.03 2.04 3gi8H1 MET 188 HG2 0.11 -0.07 -0.08 -0.04 2.63 2.55 3gi8H1 MET 188 HG3 0.21 0.03 -0.01 -0.04 2.56 2.75 3gi8H1 MET 188 HE3 0.08 0.04 -0.07 -0.04 2.10 2.11 3gi8H1 SER 189 H 0.24 0.43 0.25 -0.55 8.46 8.83 3gi8H1 SER 189 HA 0.17 0.19 0.99 -0.75 4.49 5.08 3gi8H1 SER 189 HB2 0.06 -0.01 -0.23 -0.04 3.95 3.73 3gi8H1 SER 189 HB3 0.14 -0.03 -0.04 -0.04 3.93 3.95 3gi8H1 SER 190 H 0.26 0.49 0.33 -0.55 8.46 9.00 3gi8H1 SER 190 HA 0.31 0.28 1.07 -0.75 4.49 5.40 3gi8H1 SER 190 HB2 0.16 -0.03 -0.05 -0.04 3.95 4.00 3gi8H1 SER 190 HB3 0.26 -0.03 0.08 -0.04 3.93 4.20 3gi8H1 SER 191 H 0.24 0.68 0.38 -0.55 8.46 9.22 3gi8H1 SER 191 HA 0.11 0.25 1.08 -0.75 4.49 5.18 3gi8H1 SER 191 HB2 0.32 0.01 -0.03 -0.04 3.95 4.21 3gi8H1 SER 191 HB3 0.42 -0.01 0.09 -0.04 3.93 4.39 3gi8H1 VAL 192 H -0.34 0.79 0.39 -0.55 8.24 8.53 3gi8H1 VAL 192 HA -0.48 0.25 0.85 -0.75 4.13 3.99 3gi8H1 VAL 192 HB -2.09 0.02 -0.24 -0.04 2.12 -0.23 3gi8H1 VAL 192 HG13 -1.33 -0.00 -0.17 -0.04 0.97 -0.57 3gi8H1 VAL 192 HG23 -0.60 -0.01 -0.15 -0.04 0.95 0.15 3gi8H1 THR 193 H -0.28 0.49 0.25 -0.55 8.28 8.19 3gi8H1 THR 193 HA -0.17 0.26 1.13 -0.75 4.39 4.85 3gi8H1 THR 193 HB -0.10 -0.01 0.12 -0.04 4.32 4.28 3gi8H1 THR 193 HG23 -0.05 -0.01 -0.22 -0.04 1.22 0.90 3gi8H1 VAL 194 H -0.11 0.79 0.34 -0.55 8.24 8.70 3gi8H1 VAL 194 HA -0.06 0.16 0.89 -0.75 4.13 4.36 3gi8H1 VAL 194 HB -0.01 0.05 0.03 -0.04 2.12 2.15 3gi8H1 VAL 194 HG13 -0.11 -0.02 -0.19 -0.04 0.97 0.62 3gi8H1 VAL 194 HG23 -0.09 0.00 -0.08 -0.04 0.95 0.74 3gi8H1 PRO 195 HA 0.01 0.07 0.67 -0.51 4.44 4.69 3gi8H1 PRO 195 HB2 0.02 -0.05 0.07 -0.04 2.28 2.28 3gi8H1 PRO 195 HB3 0.01 0.08 0.15 -0.04 2.02 2.22 3gi8H1 PRO 195 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 3gi8H1 PRO 195 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 3gi8H1 PRO 195 HD2 -0.00 0.10 0.23 -0.04 3.68 3.97 3gi8H1 PRO 195 HD3 -0.02 0.18 0.21 -0.04 3.65 3.97 3gi8H1 SER 196 H 0.04 0.51 0.42 -0.55 8.46 8.88 3gi8H1 SER 196 HA 0.11 0.12 0.36 -0.75 4.49 4.33 3gi8H1 SER 196 HB2 0.04 0.03 0.15 -0.04 3.95 4.13 3gi8H1 SER 196 HB3 0.06 0.01 0.06 -0.04 3.93 4.02 3gi8H1 SER 197 H 0.04 0.04 -0.22 -0.55 8.46 7.77 3gi8H1 SER 197 HA 0.02 0.14 0.44 -0.75 4.49 4.33 3gi8H1 SER 197 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 3gi8H1 SER 197 HB3 0.02 -0.00 0.08 -0.04 3.93 3.98 3gi8H1 THR 198 H 0.07 0.35 -0.44 -0.55 8.28 7.72 3gi8H1 THR 198 HA 0.05 0.15 0.78 -0.75 4.39 4.62 3gi8H1 THR 198 HB 0.09 -0.04 -0.04 -0.04 4.32 4.29 3gi8H1 THR 198 HG23 0.04 -0.03 -0.06 -0.04 1.22 1.13 3gi8H1 TRP 199 H 0.23 0.29 -0.00 -0.55 7.97 7.94 3gi8H1 TRP 199 HA 0.01 0.09 0.92 -0.75 4.62 4.89 3gi8H1 TRP 199 HB2 -0.00 -0.05 -0.16 -0.04 3.23 2.97 3gi8H1 TRP 199 HB3 -0.01 0.03 -0.01 -0.04 3.23 3.20 3gi8H1 TRP 199 HD1 0.03 -0.01 -0.09 -0.04 7.22 7.11 3gi8H1 TRP 199 HE1 0.05 0.29 0.15 -0.04 10.20 10.64 3gi8H1 TRP 199 HE3 0.00 -0.01 -0.28 -0.04 7.59 7.26 3gi8H1 TRP 199 HZ2 0.04 -0.08 -0.70 -0.04 7.44 6.66 3gi8H1 TRP 199 HZ3 0.01 0.01 -0.08 -0.04 7.13 7.03 3gi8H1 TRP 199 HH2 0.03 0.02 -0.24 -0.04 7.19 6.96 3gi8H1 PRO 200 HA -1.45 0.10 0.34 -0.51 4.44 2.92 3gi8H1 PRO 200 HB2 -0.69 0.02 0.17 -0.04 2.28 1.74 3gi8H1 PRO 200 HB3 -2.08 0.03 0.12 -0.04 2.02 0.04 3gi8H1 PRO 200 HG2 -0.45 0.01 0.03 -0.04 2.03 1.58 3gi8H1 PRO 200 HG3 -0.85 0.02 0.07 -0.04 2.03 1.23 3gi8H1 PRO 200 HD2 -0.27 0.05 0.05 -0.04 3.68 3.47 3gi8H1 PRO 200 HD3 -0.31 0.20 0.55 -0.04 3.65 4.05 3gi8H1 SER 201 H -0.13 0.10 -0.30 -0.55 8.46 7.58 3gi8H1 SER 201 HA -0.10 0.03 0.45 -0.75 4.49 4.11 3gi8H1 SER 201 HB2 -0.03 -0.07 0.04 -0.04 3.95 3.85 3gi8H1 SER 201 HB3 -0.06 -0.04 -0.02 -0.04 3.93 3.77 3gi8H1 GLN 202 H 0.02 0.60 0.14 -0.55 8.47 8.69 3gi8H1 GLN 202 HA 0.03 0.13 0.84 -0.75 4.36 4.60 3gi8H1 GLN 202 HB2 0.11 0.07 0.01 -0.04 2.15 2.29 3gi8H1 GLN 202 HB3 0.08 -0.14 0.15 -0.04 2.02 2.07 3gi8H1 GLN 202 HG2 0.03 -0.01 -0.15 -0.04 2.40 2.22 3gi8H1 GLN 202 HG3 0.05 -0.05 0.05 -0.04 2.39 2.39 3gi8H1 GLN 202 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 3gi8H1 GLN 202 HE22 0.03 -0.01 0.01 -0.04 7.69 7.67 3gi8H1 THR 203 H 0.09 0.10 0.13 -0.55 8.28 8.04 3gi8H1 THR 203 HA 0.16 0.18 0.68 -0.75 4.39 4.66 3gi8H1 THR 203 HB 0.09 -0.04 0.08 -0.04 4.32 4.40 3gi8H1 THR 203 HG23 0.10 -0.01 -0.11 -0.04 1.22 1.16 3gi8H1 VAL 204 H 0.31 0.29 0.19 -0.55 8.24 8.47 3gi8H1 VAL 204 HA 0.19 0.09 0.74 -0.75 4.13 4.39 3gi8H1 VAL 204 HB 0.08 0.04 0.10 -0.04 2.12 2.30 3gi8H1 VAL 204 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.80 3gi8H1 VAL 204 HG23 0.16 0.02 -0.27 -0.04 0.95 0.83 3gi8H1 THR 205 H 0.23 0.12 0.15 -0.55 8.28 8.23 3gi8H1 THR 205 HA 0.10 0.40 1.00 -0.75 4.39 5.13 3gi8H1 THR 205 HB 0.04 -0.13 -0.03 -0.04 4.32 4.16 3gi8H1 THR 205 HG23 -0.01 0.01 -0.36 -0.04 1.22 0.83 3gi8H1 CYS 206 H -0.15 0.58 0.22 -0.55 8.50 8.60 3gi8H1 CYS 206 HA -0.79 0.30 1.03 -0.75 4.58 4.36 3gi8H1 CYS 206 HB2 -0.80 0.03 -0.13 -0.04 2.97 2.02 3gi8H1 CYS 206 HB3 -2.41 -0.01 -0.10 -0.04 2.97 0.42 3gi8H1 SER 207 H -0.30 0.56 0.23 -0.55 8.46 8.41 3gi8H1 SER 207 HA -0.15 0.18 0.80 -0.75 4.49 4.57 3gi8H1 SER 207 HB2 -0.13 -0.05 0.10 -0.04 3.95 3.84 3gi8H1 SER 207 HB3 -0.10 0.04 -0.12 -0.04 3.93 3.71 3gi8H1 VAL 208 H -0.14 0.63 0.17 -0.55 8.24 8.35 3gi8H1 VAL 208 HA -0.16 0.32 1.04 -0.75 4.13 4.57 3gi8H1 VAL 208 HB -0.14 0.02 0.11 -0.04 2.12 2.07 3gi8H1 VAL 208 HG13 -0.17 -0.01 -0.28 -0.04 0.97 0.47 3gi8H1 VAL 208 HG23 -0.20 0.01 -0.27 -0.04 0.95 0.45 3gi8H1 ALA 209 H -0.10 0.63 0.26 -0.55 8.40 8.64 3gi8H1 ALA 209 HA -0.05 0.27 0.98 -0.75 4.34 4.78 3gi8H1 ALA 209 HB3 -0.06 -0.02 0.07 -0.04 1.41 1.36 3gi8H1 HIS 210 H 0.01 0.65 0.15 -0.55 8.41 8.68 3gi8H1 HIS 210 HA -0.12 0.27 0.90 -0.75 4.63 4.93 3gi8H1 HIS 210 HB2 -0.19 0.01 -0.10 -0.04 3.26 2.95 3gi8H1 HIS 210 HB3 -0.08 -0.03 0.13 -0.04 3.20 3.17 3gi8H1 HIS 210 HD2 -0.14 0.06 -0.30 -0.04 6.97 6.54 3gi8H1 HIS 210 HE1 0.09 0.21 -0.25 -0.04 7.75 7.76 3gi8H1 PRO 211 HA -0.10 0.04 0.27 -0.51 4.44 4.14 3gi8H1 PRO 211 HB2 -0.13 0.03 0.07 -0.04 2.28 2.21 3gi8H1 PRO 211 HB3 -0.08 0.02 0.06 -0.04 2.02 1.98 3gi8H1 PRO 211 HG2 -0.08 0.05 0.04 -0.04 2.03 2.00 3gi8H1 PRO 211 HG3 -0.07 0.01 0.01 -0.04 2.03 1.93 3gi8H1 PRO 211 HD2 -0.15 0.41 0.23 -0.04 3.68 4.13 3gi8H1 PRO 211 HD3 -0.08 0.21 -0.12 -0.04 3.65 3.62 3gi8H1 ALA 212 H -0.47 0.19 -0.19 -0.55 8.40 7.38 3gi8H1 ALA 212 HA -0.13 0.03 0.28 -0.75 4.34 3.77 3gi8H1 ALA 212 HB3 -0.27 0.03 -0.02 -0.04 1.41 1.11 3gi8H1 SER 213 H -0.32 0.20 -0.28 -0.55 8.46 7.51 3gi8H1 SER 213 HA 0.01 0.19 0.83 -0.75 4.49 4.77 3gi8H1 SER 213 HB2 0.10 0.01 0.07 -0.04 3.95 4.09 3gi8H1 SER 213 HB3 0.18 0.02 -0.19 -0.04 3.93 3.90 3gi8H1 SER 214 H -0.08 0.55 -0.29 -0.55 8.46 8.10 3gi8H1 SER 214 HA -0.04 -0.01 0.29 -0.75 4.49 3.97 3gi8H1 SER 214 HB2 -0.01 0.09 -0.02 -0.04 3.95 3.97 3gi8H1 SER 214 HB3 -0.01 -0.08 0.16 -0.04 3.93 3.96 3gi8H1 THR 215 H -0.01 0.38 -0.10 -0.55 8.28 8.00 3gi8H1 THR 215 HA 0.00 0.20 0.85 -0.75 4.39 4.69 3gi8H1 THR 215 HB 0.06 -0.13 0.03 -0.04 4.32 4.24 3gi8H1 THR 215 HG23 0.00 0.01 -0.04 -0.04 1.22 1.15 3gi8H1 THR 216 H -0.02 0.27 0.10 -0.55 8.28 8.08 3gi8H1 THR 216 HA -0.05 0.26 0.54 -0.75 4.39 4.39 3gi8H1 THR 216 HB -0.04 0.05 -0.05 -0.04 4.32 4.25 3gi8H1 THR 216 HG23 -0.02 0.00 -0.01 -0.04 1.22 1.15 3gi8H1 VAL 217 H -0.07 0.61 0.18 -0.55 8.24 8.41 3gi8H1 VAL 217 HA -0.04 0.17 1.04 -0.75 4.13 4.54 3gi8H1 VAL 217 HB -0.09 -0.01 0.12 -0.04 2.12 2.10 3gi8H1 VAL 217 HG13 -0.06 0.00 -0.12 -0.04 0.97 0.75 3gi8H1 VAL 217 HG23 -0.05 0.01 -0.10 -0.04 0.95 0.77 3gi8H1 ASP 218 H -0.04 0.18 0.16 -0.55 8.40 8.15 3gi8H1 ASP 218 HA -0.09 0.21 0.87 -0.75 4.63 4.87 3gi8H1 ASP 218 HB2 -0.02 0.02 0.10 -0.04 2.71 2.76 3gi8H1 ASP 218 HB3 -0.02 -0.02 -0.12 -0.04 2.70 2.50 3gi8H1 LYS 219 H -0.08 0.39 0.16 -0.55 8.42 8.33 3gi8H1 LYS 219 HA 0.00 0.11 0.69 -0.75 4.32 4.37 3gi8H1 LYS 219 HB2 -0.06 -0.00 0.00 -0.04 1.87 1.77 3gi8H1 LYS 219 HB3 0.02 0.05 -0.05 -0.04 1.79 1.77 3gi8H1 LYS 219 HG2 -0.00 0.06 0.17 -0.04 1.46 1.65 3gi8H1 LYS 219 HG3 -0.04 -0.02 -0.20 -0.04 1.46 1.15 3gi8H1 LYS 219 HD2 0.00 0.10 -0.15 -0.04 1.69 1.60 3gi8H1 LYS 219 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 3gi8H1 LYS 219 HE2 0.00 -0.03 0.08 -0.04 2.99 3.00 3gi8H1 LYS 219 HE3 0.07 0.03 0.14 -0.04 2.99 3.19 3gi8H1 LYS 220 H 0.05 0.15 0.10 -0.55 8.42 8.16 3gi8H1 LYS 220 HA 0.11 0.16 0.77 -0.75 4.32 4.61 3gi8H1 LYS 220 HB2 0.07 -0.05 0.05 -0.04 1.87 1.90 3gi8H1 LYS 220 HB3 0.09 0.01 0.02 -0.04 1.79 1.87 3gi8H1 LYS 220 HG2 0.18 0.13 -0.03 -0.04 1.46 1.69 3gi8H1 LYS 220 HG3 0.14 -0.06 0.03 -0.04 1.46 1.52 3gi8H1 LYS 220 HD2 0.07 -0.05 -0.04 -0.04 1.69 1.64 3gi8H1 LYS 220 HD3 0.08 0.00 -0.05 -0.04 1.68 1.67 3gi8H1 LYS 220 HE2 0.10 0.11 -0.03 -0.04 2.99 3.13 3gi8H1 LYS 220 HE3 0.10 -0.08 -0.01 -0.04 2.99 2.96 3gi8H1 LEU 221 H 0.25 0.44 0.32 -0.55 8.37 8.83 3gi8H1 LEU 221 HA 0.20 0.12 0.91 -0.75 4.35 4.82 3gi8H1 LEU 221 HB2 0.11 0.01 0.16 -0.04 1.64 1.87 3gi8H1 LEU 221 HB3 0.00 0.02 -0.07 -0.04 1.64 1.56 3gi8H1 LEU 221 HG 0.15 0.01 -0.18 -0.04 1.64 1.58 3gi8H1 LEU 221 HD13 0.16 -0.00 -0.13 -0.04 0.93 0.92 3gi8H1 LEU 221 HD23 0.03 0.03 -0.06 -0.04 0.89 0.85 3gi8H1 GLU 222 H 0.26 0.21 0.15 -0.55 8.60 8.68 3gi8H1 GLU 222 HA 0.24 0.24 0.90 -0.75 4.29 4.93 3gi8H1 GLU 222 HB2 0.13 0.00 0.07 -0.04 2.09 2.25 3gi8H1 GLU 222 HB3 0.08 0.00 -0.01 -0.04 1.99 2.03 3gi8H1 GLU 222 HG2 0.14 -0.02 -0.31 -0.04 2.34 2.10 3gi8H1 GLU 222 HG3 0.08 -0.00 -0.06 -0.04 2.34 2.31 3gi8H1 PRO 223 HA 0.33 0.16 0.28 -0.51 4.44 4.70 3gi8H1 PRO 223 HB2 -0.06 0.03 0.06 -0.04 2.28 2.26 3gi8H1 PRO 223 HB3 -0.28 0.05 0.05 -0.04 2.02 1.79 3gi8H1 PRO 223 HG2 -0.13 0.01 0.06 -0.04 2.03 1.93 3gi8H1 PRO 223 HG3 -0.41 0.06 0.08 -0.04 2.03 1.72 3gi8H1 PRO 223 HD2 -0.08 0.08 0.21 -0.04 3.68 3.85 3gi8H1 PRO 223 HD3 -0.51 0.18 0.17 -0.04 3.65 3.45