============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 3 0.900 10.224 38.189 1.828 -99.200 -91.000 TYR 27 0.840 13.071 35.086 -7.531 -99.200 -91.000 PHE 29 1.000 9.003 29.653 -8.435 -99.200 -91.000 TYR 32 0.840 18.327 33.708 -10.571 -99.200 -91.000 TRP 36 1.040 13.249 23.346 -1.035 -99.200 -91.000 TRP6 36 1.020 11.552 24.366 0.257 -99.200 -91.000 TRP 47 1.040 21.702 21.755 -1.570 -99.200 -91.000 TRP6 47 1.020 21.913 20.067 -3.212 -99.200 -91.000 TRP 50 1.040 19.391 21.157 -8.446 -99.200 -91.000 TRP6 50 1.020 21.740 21.409 -8.508 -99.200 -91.000 PHE 52 1.000 17.536 24.566 -12.798 -99.200 -91.000 TYR 60 0.840 14.947 15.182 -4.787 -99.200 -91.000 PHE 64 1.000 18.458 15.580 4.049 -99.200 -91.000 TYR 80 0.840 3.821 24.127 -2.529 -99.200 -91.000 TYR 93 0.840 13.394 20.218 7.365 -99.200 -91.000 PHE 94 1.000 17.213 28.276 7.758 -99.200 -91.000 PHE 100 1.000 26.722 39.070 -9.139 -99.200 -91.000 HIS 101 0.900 26.388 34.666 -14.804 -99.200 -91.000 TYR 104 0.840 26.055 25.742 -9.192 -99.200 -91.000 PHE 106 1.000 22.190 27.437 -1.681 -99.200 -91.000 TYR 108 0.840 18.549 37.350 -3.501 -99.200 -91.000 TRP 109 1.040 20.413 31.689 2.707 -99.200 -91.000 TRP6 109 1.020 20.761 29.479 3.473 -99.200 -91.000 TYR 128 0.840 7.114 19.698 39.777 -99.200 -91.000 TYR 152 0.840 7.007 23.268 28.418 -99.200 -91.000 PHE 153 1.000 4.215 18.641 21.753 -99.200 -91.000 TRP 161 1.040 12.441 34.361 38.206 -99.200 -91.000 TRP6 161 1.020 12.130 32.754 39.914 -99.200 -91.000 HIS 171 0.900 22.133 33.694 34.746 -99.200 -91.000 PHE 173 1.000 20.003 28.198 32.849 -99.200 -91.000 TYR 181 0.840 9.385 20.989 23.617 -99.200 -91.000 TRP 194 1.040 13.135 33.800 49.436 -99.200 -91.000 TRP6 194 1.020 13.959 31.730 50.226 -99.200 -91.000 HIS 205 0.900 1.788 24.924 27.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gk8H1 ALA 1 HA 0.05 -0.03 0.16 -0.75 4.34 3.77 3gk8H1 ALA 1 HB3 0.02 -0.02 0.07 -0.04 1.41 1.43 3gk8H1 VAL 2 H -0.01 0.05 0.09 -0.55 8.24 7.83 3gk8H1 VAL 2 HA 0.02 0.14 0.54 -0.75 4.13 4.07 3gk8H1 VAL 2 HB -0.62 -0.04 0.07 -0.04 2.12 1.48 3gk8H1 VAL 2 HG13 -0.81 -0.02 -0.19 -0.04 0.97 -0.09 3gk8H1 VAL 2 HG23 -0.43 0.00 -0.03 -0.04 0.95 0.45 3gk8H1 HIS 3 H 0.12 0.53 0.37 -0.55 8.41 8.89 3gk8H1 HIS 3 HA 0.05 0.09 0.71 -0.75 4.63 4.72 3gk8H1 HIS 3 HB2 0.02 0.13 -0.30 -0.04 3.26 3.08 3gk8H1 HIS 3 HB3 0.01 -0.03 -0.01 -0.04 3.20 3.12 3gk8H1 HIS 3 HD2 0.00 0.01 -0.25 -0.04 6.97 6.69 3gk8H1 HIS 3 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.72 3gk8H1 LEU 4 H -0.50 0.27 0.05 -0.55 8.37 7.65 3gk8H1 LEU 4 HA -0.09 0.24 0.76 -0.75 4.35 4.52 3gk8H1 LEU 4 HB2 -0.11 0.05 -0.18 -0.04 1.64 1.35 3gk8H1 LEU 4 HB3 -0.12 -0.05 -0.19 -0.04 1.64 1.24 3gk8H1 LEU 4 HG -0.03 -0.04 -0.47 -0.04 1.64 1.05 3gk8H1 LEU 4 HD13 -0.12 -0.02 -0.45 -0.04 0.93 0.30 3gk8H1 LEU 4 HD23 0.06 0.04 -0.16 -0.04 0.89 0.78 3gk8H1 GLN 5 H -0.04 0.59 0.10 -0.55 8.47 8.57 3gk8H1 GLN 5 HA -0.01 0.08 0.90 -0.75 4.36 4.57 3gk8H1 GLN 5 HB2 0.22 0.02 0.06 -0.04 2.15 2.41 3gk8H1 GLN 5 HB3 0.05 -0.01 0.26 -0.04 2.02 2.28 3gk8H1 GLN 5 HG2 0.07 -0.03 0.01 -0.04 2.40 2.41 3gk8H1 GLN 5 HG3 0.05 0.17 -0.16 -0.04 2.39 2.41 3gk8H1 GLN 5 HE21 0.08 -0.04 0.03 -0.04 6.97 7.00 3gk8H1 GLN 5 HE22 0.06 0.17 0.03 -0.04 7.69 7.91 3gk8H1 GLY 6 H 0.02 0.05 0.22 -0.55 8.43 8.17 3gk8H1 GLY 6 HA2 0.03 0.29 0.78 -0.51 4.01 4.61 3gk8H1 GLY 6 HA3 0.05 -0.03 0.34 -0.51 4.01 3.86 3gk8H1 THR 7 H 0.08 0.15 0.24 -0.55 8.28 8.21 3gk8H1 THR 7 HA 0.04 0.11 0.67 -0.75 4.39 4.45 3gk8H1 THR 7 HB 0.05 0.10 0.09 -0.04 4.32 4.52 3gk8H1 THR 7 HG23 0.04 0.00 0.08 -0.04 1.22 1.30 3gk8H1 GLU 8 H 0.03 0.05 0.17 -0.55 8.60 8.30 3gk8H1 GLU 8 HA 0.02 0.04 0.42 -0.75 4.29 4.01 3gk8H1 GLU 8 HB2 0.02 -0.02 0.16 -0.04 2.09 2.21 3gk8H1 GLU 8 HB3 0.02 0.02 0.07 -0.04 1.99 2.05 3gk8H1 GLU 8 HG2 0.01 -0.00 0.06 -0.04 2.34 2.36 3gk8H1 GLU 8 HG3 0.01 0.13 0.13 -0.04 2.34 2.56 3gk8H1 LEU 9 H 0.01 0.03 0.21 -0.55 8.37 8.08 3gk8H1 LEU 9 HA 0.03 0.22 0.63 -0.75 4.35 4.48 3gk8H1 LEU 9 HB2 0.02 0.14 0.12 -0.04 1.64 1.88 3gk8H1 LEU 9 HB3 0.01 -0.14 0.21 -0.04 1.64 1.69 3gk8H1 LEU 9 HG -0.01 -0.02 -0.01 -0.04 1.64 1.56 3gk8H1 LEU 9 HD13 -0.00 -0.01 0.10 -0.04 0.93 0.97 3gk8H1 LEU 9 HD23 -0.01 0.01 -0.35 -0.04 0.89 0.50 3gk8H1 VAL 10 H 0.04 0.44 0.36 -0.55 8.24 8.54 3gk8H1 VAL 10 HA 0.03 0.15 0.86 -0.75 4.13 4.41 3gk8H1 VAL 10 HB 0.03 0.07 -0.14 -0.04 2.12 2.03 3gk8H1 VAL 10 HG13 0.03 0.00 -0.02 -0.04 0.97 0.94 3gk8H1 VAL 10 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.86 3gk8H1 LYS 11 H 0.05 0.15 0.06 -0.55 8.42 8.12 3gk8H1 LYS 11 HA 0.11 0.32 1.11 -0.75 4.32 5.11 3gk8H1 LYS 11 HB2 0.12 -0.02 0.20 -0.04 1.87 2.13 3gk8H1 LYS 11 HB3 0.24 0.04 0.09 -0.04 1.79 2.12 3gk8H1 LYS 11 HG2 0.04 -0.02 -0.11 -0.04 1.46 1.32 3gk8H1 LYS 11 HG3 0.03 -0.10 -0.30 -0.04 1.46 1.05 3gk8H1 LYS 11 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 3gk8H1 LYS 11 HD3 -0.15 -0.02 -0.03 -0.04 1.68 1.43 3gk8H1 LYS 11 HE2 -0.13 0.03 -0.03 -0.04 2.99 2.82 3gk8H1 LYS 11 HE3 -0.14 -0.04 -0.06 -0.04 2.99 2.71 3gk8H1 PRO 12 HA 0.04 0.03 0.51 -0.51 4.44 4.51 3gk8H1 PRO 12 HB2 0.02 0.15 -0.13 -0.04 2.28 2.27 3gk8H1 PRO 12 HB3 0.02 0.01 -0.08 -0.04 2.02 1.93 3gk8H1 PRO 12 HG2 0.05 -0.06 -0.18 -0.04 2.03 1.79 3gk8H1 PRO 12 HG3 0.03 0.00 -0.16 -0.04 2.03 1.86 3gk8H1 PRO 12 HD2 0.08 0.23 0.06 -0.04 3.68 4.00 3gk8H1 PRO 12 HD3 0.05 0.01 -0.28 -0.04 3.65 3.38 3gk8H1 GLY 13 H 0.02 0.06 0.18 -0.55 8.43 8.14 3gk8H1 GLY 13 HA2 0.01 0.37 0.57 -0.51 4.01 4.45 3gk8H1 GLY 13 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 3gk8H1 ALA 14 H -0.02 0.09 -0.13 -0.55 8.40 7.80 3gk8H1 ALA 14 HA -0.00 0.10 0.31 -0.75 4.34 3.99 3gk8H1 ALA 14 HB3 -0.02 -0.02 0.11 -0.04 1.41 1.44 3gk8H1 SER 15 H -0.00 0.56 0.38 -0.55 8.46 8.85 3gk8H1 SER 15 HA -0.01 -0.01 0.49 -0.75 4.49 4.21 3gk8H1 SER 15 HB2 -0.01 -0.07 0.01 -0.04 3.95 3.84 3gk8H1 SER 15 HB3 -0.01 0.19 -0.02 -0.04 3.93 4.05 3gk8H1 ALA 16 H -0.01 0.05 0.15 -0.55 8.40 8.05 3gk8H1 ALA 16 HA -0.02 0.13 0.76 -0.75 4.34 4.46 3gk8H1 ALA 16 HB3 -0.01 -0.05 0.17 -0.04 1.41 1.48 3gk8H1 GLY 17 H -0.03 0.01 0.24 -0.55 8.43 8.10 3gk8H1 GLY 17 HA2 -0.04 0.08 0.81 -0.51 4.01 4.36 3gk8H1 GLY 17 HA3 -0.05 0.21 0.49 -0.51 4.01 4.15 3gk8H1 VAL 18 H -0.08 0.35 0.31 -0.55 8.24 8.26 3gk8H1 VAL 18 HA -0.04 0.06 0.90 -0.75 4.13 4.30 3gk8H1 VAL 18 HB -0.05 -0.04 -0.01 -0.04 2.12 1.98 3gk8H1 VAL 18 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.69 3gk8H1 VAL 18 HG23 -0.01 -0.01 -0.29 -0.04 0.95 0.61 3gk8H1 LYS 19 H -0.04 0.08 0.11 -0.55 8.42 8.02 3gk8H1 LYS 19 HA -0.11 0.27 0.68 -0.75 4.32 4.41 3gk8H1 LYS 19 HB2 -0.07 -0.00 0.03 -0.04 1.87 1.79 3gk8H1 LYS 19 HB3 -0.02 -0.04 0.12 -0.04 1.79 1.81 3gk8H1 LYS 19 HG2 0.10 0.03 -0.23 -0.04 1.46 1.32 3gk8H1 LYS 19 HG3 -0.04 -0.06 -0.27 -0.04 1.46 1.04 3gk8H1 LYS 19 HD2 -0.12 0.01 -0.09 -0.04 1.69 1.45 3gk8H1 LYS 19 HD3 -0.19 -0.01 -0.08 -0.04 1.68 1.35 3gk8H1 LYS 19 HE2 -0.58 0.00 -0.16 -0.04 2.99 2.21 3gk8H1 LYS 19 HE3 -0.11 -0.03 -0.19 -0.04 2.99 2.62 3gk8H1 LEU 20 H -0.17 0.79 0.33 -0.55 8.37 8.77 3gk8H1 LEU 20 HA 0.02 0.14 0.64 -0.75 4.35 4.40 3gk8H1 LEU 20 HB2 -0.24 -0.09 0.12 -0.04 1.64 1.40 3gk8H1 LEU 20 HB3 0.08 -0.02 0.08 -0.04 1.64 1.74 3gk8H1 LEU 20 HG -0.01 0.04 -0.05 -0.04 1.64 1.58 3gk8H1 LEU 20 HD13 -0.20 -0.03 -0.15 -0.04 0.93 0.51 3gk8H1 LEU 20 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.79 3gk8H1 SER 21 H 0.09 0.13 0.24 -0.55 8.46 8.36 3gk8H1 SER 21 HA -0.16 0.38 1.14 -0.75 4.49 5.11 3gk8H1 SER 21 HB2 -0.06 0.06 -0.10 -0.04 3.95 3.81 3gk8H1 SER 21 HB3 0.03 -0.04 0.04 -0.04 3.93 3.92 3gk8H1 CYS 22 H -0.15 0.38 0.23 -0.55 8.50 8.41 3gk8H1 CYS 22 HA -0.02 0.26 0.70 -0.75 4.58 4.77 3gk8H1 CYS 22 HB2 -0.11 0.02 -0.20 -0.04 2.97 2.64 3gk8H1 CYS 22 HB3 0.00 -0.07 0.12 -0.04 2.97 2.98 3gk8H1 LYS 23 H -0.04 0.75 0.26 -0.55 8.42 8.83 3gk8H1 LYS 23 HA -0.15 0.20 1.02 -0.75 4.32 4.64 3gk8H1 LYS 23 HB2 -0.06 -0.05 0.10 -0.04 1.87 1.82 3gk8H1 LYS 23 HB3 -0.02 -0.07 0.28 -0.04 1.79 1.94 3gk8H1 LYS 23 HG2 -0.08 0.24 -0.18 -0.04 1.46 1.40 3gk8H1 LYS 23 HG3 -0.09 0.07 0.04 -0.04 1.46 1.43 3gk8H1 LYS 23 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 3gk8H1 LYS 23 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 3gk8H1 LYS 23 HE2 0.05 -0.08 0.08 -0.04 2.99 3.00 3gk8H1 LYS 23 HE3 0.03 0.03 -0.08 -0.04 2.99 2.93 3gk8H1 ALA 24 H -0.14 0.46 0.45 -0.55 8.40 8.63 3gk8H1 ALA 24 HA 0.03 0.11 0.64 -0.75 4.34 4.36 3gk8H1 ALA 24 HB3 0.08 -0.03 0.11 -0.04 1.41 1.52 3gk8H1 SER 25 H 0.01 0.36 0.40 -0.55 8.46 8.69 3gk8H1 SER 25 HA -0.15 -0.00 0.61 -0.75 4.49 4.20 3gk8H1 SER 25 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.91 3gk8H1 SER 25 HB3 -0.03 0.15 -0.05 -0.04 3.93 3.96 3gk8H1 GLY 26 H -0.06 0.13 0.14 -0.55 8.43 8.09 3gk8H1 GLY 26 HA2 0.01 0.01 0.29 -0.51 4.01 3.81 3gk8H1 GLY 26 HA3 0.05 0.33 0.55 -0.51 4.01 4.43 3gk8H1 TYR 27 H -0.22 0.18 -0.18 -0.55 8.29 7.51 3gk8H1 TYR 27 HA -0.01 0.11 0.50 -0.75 4.56 4.41 3gk8H1 TYR 27 HB2 -0.05 -0.01 -0.02 -0.04 3.06 2.95 3gk8H1 TYR 27 HB3 -0.13 0.14 -0.30 -0.04 2.98 2.65 3gk8H1 TYR 27 HD2 -0.06 0.09 -0.39 -0.04 7.15 6.74 3gk8H1 TYR 27 HE2 -0.07 0.06 -0.11 -0.04 6.85 6.69 3gk8H1 THR 28 H 0.16 0.20 0.06 -0.55 8.28 8.14 3gk8H1 THR 28 HA 0.02 0.04 0.45 -0.75 4.39 4.14 3gk8H1 THR 28 HB 0.13 0.03 0.18 -0.04 4.32 4.62 3gk8H1 THR 28 HG23 0.06 -0.04 -0.06 -0.04 1.22 1.15 3gk8H1 PHE 29 H 0.02 0.20 0.29 -0.55 8.34 8.30 3gk8H1 PHE 29 HA -0.22 0.12 0.27 -0.75 4.62 4.04 3gk8H1 PHE 29 HB2 -0.19 0.12 0.19 -0.04 3.15 3.23 3gk8H1 PHE 29 HB3 -0.05 -0.12 0.14 -0.04 3.06 2.98 3gk8H1 PHE 29 HD2 -0.06 -0.02 -0.02 -0.04 7.28 7.14 3gk8H1 PHE 29 HE2 0.04 -0.02 -0.15 -0.04 7.38 7.21 3gk8H1 PHE 29 HZ 0.08 0.01 -0.28 -0.04 7.32 7.10 3gk8H1 THR 30 H 0.11 0.02 -0.28 -0.55 8.28 7.59 3gk8H1 THR 30 HA -0.16 0.08 0.42 -0.75 4.39 3.98 3gk8H1 THR 30 HB 0.09 -0.03 -0.03 -0.04 4.32 4.30 3gk8H1 THR 30 HG23 0.05 0.00 -0.12 -0.04 1.22 1.12 3gk8H1 ASN 31 H 0.11 0.57 -0.27 -0.55 8.53 8.39 3gk8H1 ASN 31 HA -0.05 0.08 0.54 -0.75 4.76 4.58 3gk8H1 ASN 31 HB2 0.23 0.14 0.07 -0.04 2.88 3.28 3gk8H1 ASN 31 HB3 -0.08 -0.01 0.07 -0.04 2.79 2.73 3gk8H1 ASN 31 HD21 0.05 -0.02 0.02 -0.04 7.03 7.03 3gk8H1 ASN 31 HD22 0.12 -0.01 0.05 -0.04 7.74 7.86 3gk8H1 TYR 32 H 0.07 0.34 -0.23 -0.55 8.29 7.92 3gk8H1 TYR 32 HA -0.16 0.16 0.91 -0.75 4.56 4.71 3gk8H1 TYR 32 HB2 -0.13 -0.03 -0.05 -0.04 3.06 2.81 3gk8H1 TYR 32 HB3 -0.19 0.06 0.01 -0.04 2.98 2.81 3gk8H1 TYR 32 HD2 -0.08 -0.10 -0.16 -0.04 7.15 6.77 3gk8H1 TYR 32 HE2 -0.05 0.03 -0.14 -0.04 6.85 6.64 3gk8H1 ASP 33 H -0.38 0.10 0.14 -0.55 8.40 7.72 3gk8H1 ASP 33 HA -0.50 0.20 0.85 -0.75 4.63 4.43 3gk8H1 ASP 33 HB2 -0.80 -0.01 -0.12 -0.04 2.71 1.75 3gk8H1 ASP 33 HB3 -2.38 -0.06 -0.01 -0.04 2.70 0.21 3gk8H1 MET 34 H -0.08 0.50 0.42 -0.55 8.47 8.76 3gk8H1 MET 34 HA -0.13 0.21 0.87 -0.75 4.52 4.72 3gk8H1 MET 34 HB2 0.01 0.02 0.08 -0.04 2.15 2.22 3gk8H1 MET 34 HB3 0.15 -0.08 0.08 -0.04 2.03 2.14 3gk8H1 MET 34 HG2 -0.09 -0.07 -0.04 -0.04 2.63 2.40 3gk8H1 MET 34 HG3 -0.58 0.10 -0.02 -0.04 2.56 2.02 3gk8H1 MET 34 HE3 0.18 -0.01 -0.10 -0.04 2.10 2.13 3gk8H1 ASN 35 H -0.33 0.72 0.46 -0.55 8.53 8.83 3gk8H1 ASN 35 HA 0.23 0.32 1.20 -0.75 4.76 5.76 3gk8H1 ASN 35 HB2 -0.57 0.09 0.02 -0.04 2.88 2.38 3gk8H1 ASN 35 HB3 0.07 -0.06 0.01 -0.04 2.79 2.77 3gk8H1 ASN 35 HD21 0.41 -0.04 -0.20 -0.04 7.03 7.16 3gk8H1 ASN 35 HD22 0.10 0.14 -0.15 -0.04 7.74 7.79 3gk8H1 TRP 36 H 0.06 0.40 0.40 -0.55 7.97 8.28 3gk8H1 TRP 36 HA -0.09 0.41 1.08 -0.75 4.62 5.26 3gk8H1 TRP 36 HB2 -0.21 -0.10 0.10 -0.04 3.23 2.98 3gk8H1 TRP 36 HB3 -0.09 0.04 0.04 -0.04 3.23 3.19 3gk8H1 TRP 36 HD1 -0.02 0.07 -0.28 -0.04 7.22 6.95 3gk8H1 TRP 36 HE1 0.04 -0.02 -0.25 -0.04 10.20 9.94 3gk8H1 TRP 36 HE3 0.00 0.06 -0.18 -0.04 7.59 7.43 3gk8H1 TRP 36 HZ2 -0.01 -0.12 -0.59 -0.04 7.44 6.67 3gk8H1 TRP 36 HZ3 -0.02 0.01 -0.27 -0.04 7.13 6.82 3gk8H1 TRP 36 HH2 -0.07 0.05 -0.55 -0.04 7.19 6.58 3gk8H1 VAL 37 H 0.22 0.56 0.31 -0.55 8.24 8.78 3gk8H1 VAL 37 HA 0.10 0.12 1.06 -0.75 4.13 4.65 3gk8H1 VAL 37 HB 0.42 -0.03 -0.03 -0.04 2.12 2.44 3gk8H1 VAL 37 HG13 0.40 0.02 -0.25 -0.04 0.97 1.10 3gk8H1 VAL 37 HG23 0.21 -0.02 -0.25 -0.04 0.95 0.85 3gk8H1 ARG 38 H 0.09 0.77 0.37 -0.55 8.46 9.14 3gk8H1 ARG 38 HA -0.08 0.22 1.03 -0.75 4.34 4.76 3gk8H1 ARG 38 HB2 0.04 -0.05 -0.01 -0.04 1.90 1.85 3gk8H1 ARG 38 HB3 0.13 0.00 0.09 -0.04 1.80 1.98 3gk8H1 ARG 38 HG2 -0.07 -0.01 -0.21 -0.04 1.67 1.34 3gk8H1 ARG 38 HG3 -0.65 0.05 -0.07 -0.04 1.67 0.96 3gk8H1 ARG 38 HD2 0.15 0.05 -0.13 -0.04 3.22 3.24 3gk8H1 ARG 38 HD3 0.55 -0.04 -0.09 -0.04 3.22 3.60 3gk8H1 GLN 39 H -0.13 0.50 0.23 -0.55 8.47 8.52 3gk8H1 GLN 39 HA 0.11 0.37 0.84 -0.75 4.36 4.92 3gk8H1 GLN 39 HB2 0.31 -0.03 -0.18 -0.04 2.15 2.21 3gk8H1 GLN 39 HB3 0.22 0.00 0.11 -0.04 2.02 2.30 3gk8H1 GLN 39 HG2 0.11 -0.05 -0.27 -0.04 2.40 2.14 3gk8H1 GLN 39 HG3 0.10 0.05 -0.21 -0.04 2.39 2.29 3gk8H1 GLN 39 HE21 0.00 -0.00 -0.07 -0.04 6.97 6.86 3gk8H1 GLN 39 HE22 0.05 -0.01 -0.11 -0.04 7.69 7.58 3gk8H1 ARG 40 H 0.06 0.42 0.13 -0.55 8.46 8.51 3gk8H1 ARG 40 HA 0.01 0.23 0.96 -0.75 4.34 4.78 3gk8H1 ARG 40 HB2 0.05 -0.06 0.09 -0.04 1.90 1.94 3gk8H1 ARG 40 HB3 0.03 -0.08 0.12 -0.04 1.80 1.83 3gk8H1 ARG 40 HG2 0.01 0.29 0.07 -0.04 1.67 1.99 3gk8H1 ARG 40 HG3 0.01 -0.08 -0.18 -0.04 1.67 1.38 3gk8H1 ARG 40 HD2 0.05 0.09 -0.02 -0.04 3.22 3.30 3gk8H1 ARG 40 HD3 0.05 -0.06 -0.02 -0.04 3.22 3.15 3gk8H1 PRO 41 HA 0.04 0.11 0.44 -0.51 4.44 4.53 3gk8H1 PRO 41 HB2 0.03 0.06 0.03 -0.04 2.28 2.36 3gk8H1 PRO 41 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 3gk8H1 PRO 41 HG2 0.03 -0.05 0.14 -0.04 2.03 2.11 3gk8H1 PRO 41 HG3 0.04 0.08 0.12 -0.04 2.03 2.22 3gk8H1 PRO 41 HD2 0.03 0.15 0.31 -0.04 3.68 4.12 3gk8H1 PRO 41 HD3 0.03 0.18 0.25 -0.04 3.65 4.06 3gk8H1 GLU 42 H 0.03 0.06 -0.12 -0.55 8.60 8.03 3gk8H1 GLU 42 HA 0.03 0.23 0.78 -0.75 4.29 4.57 3gk8H1 GLU 42 HB2 0.02 -0.01 0.03 -0.04 2.09 2.10 3gk8H1 GLU 42 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 3gk8H1 GLU 42 HG2 0.02 0.05 -0.02 -0.04 2.34 2.35 3gk8H1 GLU 42 HG3 0.02 -0.11 -0.07 -0.04 2.34 2.15 3gk8H1 GLN 43 H 0.04 0.00 -0.14 -0.55 8.47 7.83 3gk8H1 GLN 43 HA 0.04 0.23 0.87 -0.75 4.36 4.76 3gk8H1 GLN 43 HB2 0.07 0.01 -0.01 -0.04 2.15 2.17 3gk8H1 GLN 43 HB3 0.06 0.02 0.08 -0.04 2.02 2.13 3gk8H1 GLN 43 HG2 0.03 0.06 -0.12 -0.04 2.40 2.33 3gk8H1 GLN 43 HG3 0.03 -0.13 -0.09 -0.04 2.39 2.16 3gk8H1 GLN 43 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 3gk8H1 GLN 43 HE22 0.04 0.02 -0.02 -0.04 7.69 7.68 3gk8H1 GLY 44 H 0.05 0.21 -0.17 -0.55 8.43 7.98 3gk8H1 GLY 44 HA2 0.06 0.05 0.29 -0.51 4.01 3.89 3gk8H1 GLY 44 HA3 0.06 0.05 0.40 -0.51 4.01 4.02 3gk8H1 LEU 45 H 0.09 0.08 0.19 -0.55 8.37 8.18 3gk8H1 LEU 45 HA 0.16 0.34 0.91 -0.75 4.35 5.01 3gk8H1 LEU 45 HB2 0.14 -0.04 0.13 -0.04 1.64 1.83 3gk8H1 LEU 45 HB3 0.23 -0.02 -0.04 -0.04 1.64 1.77 3gk8H1 LEU 45 HG 0.06 -0.06 -0.03 -0.04 1.64 1.58 3gk8H1 LEU 45 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.85 3gk8H1 LEU 45 HD23 0.14 0.02 -0.12 -0.04 0.89 0.88 3gk8H1 GLU 46 H 0.20 0.67 0.35 -0.55 8.60 9.27 3gk8H1 GLU 46 HA 0.24 0.11 0.90 -0.75 4.29 4.79 3gk8H1 GLU 46 HB2 0.26 -0.03 0.05 -0.04 2.09 2.33 3gk8H1 GLU 46 HB3 0.34 0.02 -0.04 -0.04 1.99 2.27 3gk8H1 GLU 46 HG2 0.19 0.00 0.01 -0.04 2.34 2.50 3gk8H1 GLU 46 HG3 0.17 0.13 -0.50 -0.04 2.34 2.10 3gk8H1 TRP 47 H 0.41 0.14 0.14 -0.55 7.97 8.12 3gk8H1 TRP 47 HA 0.10 0.06 0.63 -0.75 4.62 4.67 3gk8H1 TRP 47 HB2 0.18 0.02 0.09 -0.04 3.23 3.48 3gk8H1 TRP 47 HB3 0.09 -0.02 0.11 -0.04 3.23 3.37 3gk8H1 TRP 47 HD1 0.24 0.01 -0.03 -0.04 7.22 7.39 3gk8H1 TRP 47 HE1 0.31 0.03 -0.09 -0.04 10.20 10.42 3gk8H1 TRP 47 HE3 0.00 -0.05 -0.16 -0.04 7.59 7.34 3gk8H1 TRP 47 HZ2 -0.09 0.01 -0.18 -0.04 7.44 7.14 3gk8H1 TRP 47 HZ3 -0.21 -0.00 -0.22 -0.04 7.13 6.65 3gk8H1 TRP 47 HH2 -1.04 0.11 -0.08 -0.04 7.19 6.15 3gk8H1 ILE 48 H -0.63 0.66 0.51 -0.55 8.25 8.25 3gk8H1 ILE 48 HA -0.75 0.12 0.96 -0.75 4.18 3.76 3gk8H1 ILE 48 HB -0.36 0.08 0.12 -0.04 1.89 1.69 3gk8H1 ILE 48 HG12 -1.72 -0.01 -0.10 -0.04 1.49 -0.38 3gk8H1 ILE 48 HG13 -0.47 0.01 -0.11 -0.04 1.21 0.60 3gk8H1 ILE 48 HG23 -0.53 -0.02 -0.11 -0.04 0.93 0.23 3gk8H1 ILE 48 HD13 -0.06 -0.01 -0.21 -0.04 0.88 0.55 3gk8H1 GLY 49 H -1.09 0.26 0.39 -0.55 8.43 7.44 3gk8H1 GLY 49 HA2 -1.79 0.12 0.45 -0.51 4.01 2.28 3gk8H1 GLY 49 HA3 -0.36 0.08 0.58 -0.51 4.01 3.80 3gk8H1 TRP 50 H -0.07 0.35 0.28 -0.55 7.97 7.97 3gk8H1 TRP 50 HA 0.26 0.39 1.23 -0.75 4.62 5.75 3gk8H1 TRP 50 HB2 0.18 -0.01 -0.00 -0.04 3.23 3.36 3gk8H1 TRP 50 HB3 0.54 -0.04 -0.09 -0.04 3.23 3.60 3gk8H1 TRP 50 HD1 0.27 -0.02 -0.48 -0.04 7.22 6.96 3gk8H1 TRP 50 HE1 0.26 0.08 -0.26 -0.04 10.20 10.25 3gk8H1 TRP 50 HE3 0.37 -0.00 -0.10 -0.04 7.59 7.83 3gk8H1 TRP 50 HZ2 0.19 0.01 -0.05 -0.04 7.44 7.55 3gk8H1 TRP 50 HZ3 -0.16 -0.02 -0.06 -0.04 7.13 6.85 3gk8H1 TRP 50 HH2 0.01 -0.01 -0.05 -0.04 7.19 7.10 3gk8H1 ILE 51 H 0.30 0.46 0.31 -0.55 8.25 8.77 3gk8H1 ILE 51 HA 0.40 0.46 0.92 -0.75 4.18 5.20 3gk8H1 ILE 51 HB 0.25 -0.09 -0.03 -0.04 1.89 1.97 3gk8H1 ILE 51 HG12 0.35 0.06 -0.39 -0.04 1.49 1.47 3gk8H1 ILE 51 HG13 0.44 0.01 -0.51 -0.04 1.21 1.12 3gk8H1 ILE 51 HG23 0.24 -0.02 -0.17 -0.04 0.93 0.94 3gk8H1 ILE 51 HD13 0.45 -0.02 -0.16 -0.04 0.88 1.11 3gk8H1 PHE 52 H 0.36 0.48 0.12 -0.55 8.34 8.75 3gk8H1 PHE 52 HA -0.04 0.30 0.95 -0.75 4.62 5.07 3gk8H1 PHE 52 HB2 0.01 -0.18 0.07 -0.04 3.15 3.02 3gk8H1 PHE 52 HB3 -0.04 -0.08 -0.06 -0.04 3.06 2.84 3gk8H1 PHE 52 HD2 -0.11 0.04 -0.19 -0.04 7.28 6.98 3gk8H1 PHE 52 HE2 -0.50 0.04 -0.10 -0.04 7.38 6.78 3gk8H1 PHE 52 HZ -0.35 0.02 -0.06 -0.04 7.32 6.89 3gk8H1 PRO 53 HA 0.11 0.06 0.42 -0.51 4.44 4.53 3gk8H1 PRO 53 HB2 -0.08 -0.08 -0.09 -0.04 2.28 1.98 3gk8H1 PRO 53 HB3 -0.30 -0.00 -0.00 -0.04 2.02 1.67 3gk8H1 PRO 53 HG2 -0.26 -0.05 0.14 -0.04 2.03 1.82 3gk8H1 PRO 53 HG3 -0.99 0.37 0.10 -0.04 2.03 1.47 3gk8H1 PRO 53 HD2 -0.24 0.15 0.21 -0.04 3.68 3.76 3gk8H1 PRO 53 HD3 -0.26 0.14 0.19 -0.04 3.65 3.68 3gk8H1 GLY 54 H 0.10 0.17 -0.34 -0.55 8.43 7.82 3gk8H1 GLY 54 HA2 0.06 0.05 0.52 -0.51 4.01 4.13 3gk8H1 GLY 54 HA3 0.06 0.08 0.24 -0.51 4.01 3.89 3gk8H1 ASP 55 H 0.14 0.19 -0.70 -0.55 8.40 7.48 3gk8H1 ASP 55 HA 0.12 0.04 0.46 -0.75 4.63 4.50 3gk8H1 ASP 55 HB2 0.07 0.01 -0.18 -0.04 2.71 2.57 3gk8H1 ASP 55 HB3 0.04 0.28 0.47 -0.04 2.70 3.46 3gk8H1 GLY 56 H 0.17 0.20 0.24 -0.55 8.43 8.50 3gk8H1 GLY 56 HA2 -0.05 0.19 0.61 -0.51 4.01 4.25 3gk8H1 GLY 56 HA3 -0.21 0.03 0.27 -0.51 4.01 3.58 3gk8H1 SER 57 H 0.12 -0.00 0.14 -0.55 8.46 8.17 3gk8H1 SER 57 HA 0.15 0.03 0.39 -0.75 4.49 4.30 3gk8H1 SER 57 HB2 0.07 0.01 -0.09 -0.04 3.95 3.91 3gk8H1 SER 57 HB3 0.08 0.04 0.17 -0.04 3.93 4.18 3gk8H1 THR 58 H 0.08 0.15 0.26 -0.55 8.28 8.23 3gk8H1 THR 58 HA 0.41 0.27 1.01 -0.75 4.39 5.33 3gk8H1 THR 58 HB -0.28 -0.18 0.19 -0.04 4.32 4.01 3gk8H1 THR 58 HG23 0.24 -0.00 -0.24 -0.04 1.22 1.18 3gk8H1 ARG 59 H -0.25 0.23 0.06 -0.55 8.46 7.95 3gk8H1 ARG 59 HA -0.20 0.03 0.48 -0.75 4.34 3.90 3gk8H1 ARG 59 HB2 0.33 0.21 0.01 -0.04 1.90 2.40 3gk8H1 ARG 59 HB3 -0.70 -0.09 0.08 -0.04 1.80 1.04 3gk8H1 ARG 59 HG2 -0.15 0.06 -0.10 -0.04 1.67 1.44 3gk8H1 ARG 59 HG3 0.00 0.01 0.10 -0.04 1.67 1.74 3gk8H1 ARG 59 HD2 0.37 0.03 0.01 -0.04 3.22 3.59 3gk8H1 ARG 59 HD3 -0.07 -0.05 -0.03 -0.04 3.22 3.03 3gk8H1 TYR 60 H -0.30 0.13 0.16 -0.55 8.29 7.73 3gk8H1 TYR 60 HA -0.37 0.15 1.02 -0.75 4.56 4.60 3gk8H1 TYR 60 HB2 -0.05 -0.03 0.03 -0.04 3.06 2.97 3gk8H1 TYR 60 HB3 -0.11 0.12 0.17 -0.04 2.98 3.12 3gk8H1 TYR 60 HD2 -0.11 0.03 0.03 -0.04 7.15 7.05 3gk8H1 TYR 60 HE2 -0.02 0.00 0.04 -0.04 6.85 6.83 3gk8H1 ASN 61 H -0.14 0.60 0.33 -0.55 8.53 8.79 3gk8H1 ASN 61 HA 0.19 0.04 0.55 -0.75 4.76 4.80 3gk8H1 ASN 61 HB2 -0.01 0.08 0.01 -0.04 2.88 2.92 3gk8H1 ASN 61 HB3 0.13 -0.02 0.23 -0.04 2.79 3.08 3gk8H1 ASN 61 HD21 0.29 -0.06 0.06 -0.04 7.03 7.28 3gk8H1 ASN 61 HD22 0.46 0.11 0.05 -0.04 7.74 8.32 3gk8H1 GLU 62 H 0.12 0.17 0.17 -0.55 8.60 8.51 3gk8H1 GLU 62 HA 0.07 0.09 0.35 -0.75 4.29 4.05 3gk8H1 GLU 62 HB2 0.06 -0.04 0.12 -0.04 2.09 2.19 3gk8H1 GLU 62 HB3 0.05 0.04 0.08 -0.04 1.99 2.12 3gk8H1 GLU 62 HG2 0.06 0.05 0.09 -0.04 2.34 2.49 3gk8H1 GLU 62 HG3 0.09 -0.01 0.20 -0.04 2.34 2.58 3gk8H1 LYS 63 H 0.11 0.08 -0.14 -0.55 8.42 7.92 3gk8H1 LYS 63 HA -0.05 0.06 0.35 -0.75 4.32 3.93 3gk8H1 LYS 63 HB2 0.13 0.03 0.02 -0.04 1.87 2.00 3gk8H1 LYS 63 HB3 -0.20 0.03 0.02 -0.04 1.79 1.61 3gk8H1 LYS 63 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 3gk8H1 LYS 63 HG3 0.06 -0.07 0.07 -0.04 1.46 1.48 3gk8H1 LYS 63 HD2 0.12 0.02 0.02 -0.04 1.69 1.81 3gk8H1 LYS 63 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 3gk8H1 LYS 63 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 3gk8H1 LYS 63 HE3 0.06 -0.02 0.02 -0.04 2.99 3.01 3gk8H1 PHE 64 H 0.23 0.38 -0.42 -0.55 8.34 7.98 3gk8H1 PHE 64 HA -0.05 0.12 0.84 -0.75 4.62 4.78 3gk8H1 PHE 64 HB2 -0.13 0.11 0.18 -0.04 3.15 3.26 3gk8H1 PHE 64 HB3 -0.17 -0.07 0.17 -0.04 3.06 2.96 3gk8H1 PHE 64 HD2 -0.03 -0.05 -0.08 -0.04 7.28 7.08 3gk8H1 PHE 64 HE2 0.08 0.00 -0.11 -0.04 7.38 7.32 3gk8H1 PHE 64 HZ 0.07 0.01 -0.10 -0.04 7.32 7.26 3gk8H1 LYS 65 H 0.01 0.36 -0.35 -0.55 8.42 7.88 3gk8H1 LYS 65 HA 0.07 0.08 0.31 -0.75 4.32 4.03 3gk8H1 LYS 65 HB2 0.01 -0.06 0.15 -0.04 1.87 1.93 3gk8H1 LYS 65 HB3 0.02 0.11 0.15 -0.04 1.79 2.03 3gk8H1 LYS 65 HG2 -0.02 0.04 0.05 -0.04 1.46 1.49 3gk8H1 LYS 65 HG3 -0.04 0.19 -0.00 -0.04 1.46 1.57 3gk8H1 LYS 65 HD2 -0.04 -0.25 -0.10 -0.04 1.69 1.26 3gk8H1 LYS 65 HD3 -0.03 0.05 0.06 -0.04 1.68 1.72 3gk8H1 LYS 65 HE2 -0.06 -0.05 0.00 -0.04 2.99 2.84 3gk8H1 LYS 65 HE3 -0.06 0.07 0.02 -0.04 2.99 2.98 3gk8H1 GLY 66 H -0.01 0.10 0.06 -0.55 8.43 8.03 3gk8H1 GLY 66 HA2 -0.02 0.25 0.73 -0.51 4.01 4.46 3gk8H1 GLY 66 HA3 -0.01 0.03 0.29 -0.51 4.01 3.81 3gk8H1 LYS 67 H -0.04 0.11 -0.26 -0.55 8.42 7.68 3gk8H1 LYS 67 HA -0.05 0.00 0.50 -0.75 4.32 4.02 3gk8H1 LYS 67 HB2 -0.05 0.02 0.07 -0.04 1.87 1.87 3gk8H1 LYS 67 HB3 -0.02 0.11 -0.03 -0.04 1.79 1.81 3gk8H1 LYS 67 HG2 -0.01 -0.02 0.13 -0.04 1.46 1.52 3gk8H1 LYS 67 HG3 -0.03 -0.18 0.15 -0.04 1.46 1.35 3gk8H1 LYS 67 HD2 -0.01 -0.15 0.01 -0.04 1.69 1.50 3gk8H1 LYS 67 HD3 -0.05 0.07 0.01 -0.04 1.68 1.66 3gk8H1 LYS 67 HE2 -0.08 0.03 -0.05 -0.04 2.99 2.85 3gk8H1 LYS 67 HE3 -0.15 0.09 -0.03 -0.04 2.99 2.86 3gk8H1 ALA 68 H -0.13 0.37 -0.71 -0.55 8.40 7.39 3gk8H1 ALA 68 HA -0.23 -0.06 0.71 -0.75 4.34 4.00 3gk8H1 ALA 68 HB3 -0.18 0.04 -0.00 -0.04 1.41 1.23 3gk8H1 THR 69 H -0.23 0.14 -0.09 -0.55 8.28 7.55 3gk8H1 THR 69 HA -0.53 0.18 0.91 -0.75 4.39 4.20 3gk8H1 THR 69 HB 0.04 0.06 0.09 -0.04 4.32 4.47 3gk8H1 THR 69 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.16 3gk8H1 LEU 70 H -0.38 0.17 -0.04 -0.55 8.37 7.57 3gk8H1 LEU 70 HA -0.23 0.01 0.41 -0.75 4.35 3.78 3gk8H1 LEU 70 HB2 0.33 -0.01 -0.07 -0.04 1.64 1.84 3gk8H1 LEU 70 HB3 0.08 0.04 0.01 -0.04 1.64 1.74 3gk8H1 LEU 70 HG -0.26 0.01 -0.07 -0.04 1.64 1.27 3gk8H1 LEU 70 HD13 0.28 0.01 -0.28 -0.04 0.93 0.91 3gk8H1 LEU 70 HD23 -0.77 -0.02 -0.07 -0.04 0.89 -0.01 3gk8H1 THR 71 H 0.03 0.55 0.33 -0.55 8.28 8.64 3gk8H1 THR 71 HA 0.13 0.04 0.53 -0.75 4.39 4.34 3gk8H1 THR 71 HB 0.04 0.13 0.02 -0.04 4.32 4.46 3gk8H1 THR 71 HG23 -0.01 -0.02 -0.19 -0.04 1.22 0.96 3gk8H1 THR 72 H 0.17 0.22 0.19 -0.55 8.28 8.31 3gk8H1 THR 72 HA 0.40 0.14 0.89 -0.75 4.39 5.07 3gk8H1 THR 72 HB 0.43 -0.02 0.16 -0.04 4.32 4.85 3gk8H1 THR 72 HG23 0.33 -0.03 -0.22 -0.04 1.22 1.25 3gk8H1 ASP 73 H 0.29 0.37 0.17 -0.55 8.40 8.69 3gk8H1 ASP 73 HA 0.15 -0.00 0.56 -0.75 4.63 4.58 3gk8H1 ASP 73 HB2 0.11 0.13 -0.01 -0.04 2.71 2.89 3gk8H1 ASP 73 HB3 0.25 -0.01 -0.02 -0.04 2.70 2.88 3gk8H1 LYS 74 H 0.14 0.15 0.12 -0.55 8.42 8.29 3gk8H1 LYS 74 HA 0.10 -0.02 0.56 -0.75 4.32 4.21 3gk8H1 LYS 74 HB2 0.19 0.12 0.17 -0.04 1.87 2.31 3gk8H1 LYS 74 HB3 0.10 0.09 0.11 -0.04 1.79 2.04 3gk8H1 LYS 74 HG2 0.10 0.12 0.10 -0.04 1.46 1.75 3gk8H1 LYS 74 HG3 0.08 -0.62 0.27 -0.04 1.46 1.15 3gk8H1 LYS 74 HD2 0.44 -0.04 0.11 -0.04 1.69 2.16 3gk8H1 LYS 74 HD3 0.27 0.12 0.01 -0.04 1.68 2.04 3gk8H1 LYS 74 HE2 0.21 -0.21 0.05 -0.04 2.99 3.00 3gk8H1 LYS 74 HE3 0.11 0.10 0.04 -0.04 2.99 3.20 3gk8H1 SER 75 H 0.04 0.14 0.19 -0.55 8.46 8.28 3gk8H1 SER 75 HA 0.00 0.02 0.36 -0.75 4.49 4.12 3gk8H1 SER 75 HB2 0.01 0.01 0.16 -0.04 3.95 4.09 3gk8H1 SER 75 HB3 0.02 -0.07 -0.15 -0.04 3.93 3.69 3gk8H1 SER 76 H -0.10 -0.55 -0.51 -0.55 8.46 6.75 3gk8H1 SER 76 HA -0.08 0.10 0.44 -0.75 4.49 4.20 3gk8H1 SER 76 HB2 -0.04 -0.03 0.08 -0.04 3.95 3.91 3gk8H1 SER 76 HB3 -0.02 0.11 -0.13 -0.04 3.93 3.85 3gk8H1 SER 77 H -0.28 -0.41 0.10 -0.55 8.46 7.33 3gk8H1 SER 77 HA -1.72 -0.05 0.39 -0.75 4.49 2.35 3gk8H1 SER 77 HB2 -0.53 -0.02 0.24 -0.04 3.95 3.60 3gk8H1 SER 77 HB3 -0.27 -0.16 0.08 -0.04 3.93 3.54 3gk8H1 THR 78 H -0.46 0.36 0.02 -0.55 8.28 7.65 3gk8H1 THR 78 HA -0.28 0.36 1.23 -0.75 4.39 4.94 3gk8H1 THR 78 HB -0.37 -0.05 -0.07 -0.04 4.32 3.79 3gk8H1 THR 78 HG23 -0.14 0.04 -0.18 -0.04 1.22 0.90 3gk8H1 ALA 79 H -0.03 0.61 0.41 -0.55 8.40 8.84 3gk8H1 ALA 79 HA 0.32 0.06 0.99 -0.75 4.34 4.96 3gk8H1 ALA 79 HB3 0.47 -0.00 0.04 -0.04 1.41 1.88 3gk8H1 TYR 80 H 0.35 0.76 0.41 -0.55 8.29 9.26 3gk8H1 TYR 80 HA 0.01 0.36 1.08 -0.75 4.56 5.25 3gk8H1 TYR 80 HB2 -0.03 -0.05 -0.10 -0.04 3.06 2.84 3gk8H1 TYR 80 HB3 -0.10 0.01 -0.11 -0.04 2.98 2.73 3gk8H1 TYR 80 HD2 0.03 0.04 -0.31 -0.04 7.15 6.87 3gk8H1 TYR 80 HE2 0.01 0.02 -0.19 -0.04 6.85 6.64 3gk8H1 GLN 81 H -0.38 0.54 0.13 -0.55 8.47 8.21 3gk8H1 GLN 81 HA -0.82 0.06 0.80 -0.75 4.36 3.64 3gk8H1 GLN 81 HB2 -1.55 0.01 -0.05 -0.04 2.15 0.52 3gk8H1 GLN 81 HB3 -0.66 0.04 0.07 -0.04 2.02 1.42 3gk8H1 GLN 81 HG2 -2.12 0.02 -0.12 -0.04 2.40 0.15 3gk8H1 GLN 81 HG3 -0.82 0.02 -0.11 -0.04 2.39 1.44 3gk8H1 GLN 81 HE21 -0.35 -0.01 -0.09 -0.04 6.97 6.49 3gk8H1 GLN 81 HE22 -0.22 -0.02 -0.10 -0.04 7.69 7.31 3gk8H1 LEU 82 H -0.31 0.16 -0.08 -0.55 8.37 7.59 3gk8H1 LEU 82 HA -0.16 0.04 0.29 -0.75 4.35 3.77 3gk8H1 LEU 82 HB2 -0.12 0.05 -0.16 -0.04 1.64 1.37 3gk8H1 LEU 82 HB3 -0.14 0.12 0.00 -0.04 1.64 1.58 3gk8H1 LEU 82 HG -0.16 0.37 0.07 -0.04 1.64 1.88 3gk8H1 LEU 82 HD13 -0.32 -0.15 -0.15 -0.04 0.93 0.27 3gk8H1 LEU 82 HD23 -0.14 0.03 -0.30 -0.04 0.89 0.43 3gk8H1 ASN 83 H -0.25 -0.08 -0.06 -0.55 8.53 7.60 3gk8H1 ASN 83 HA -0.17 0.03 0.44 -0.75 4.76 4.31 3gk8H1 ASN 83 HB2 -0.19 0.62 0.06 -0.04 2.88 3.32 3gk8H1 ASN 83 HB3 -0.14 -0.08 0.11 -0.04 2.79 2.63 3gk8H1 ASN 83 HD21 -1.05 -0.01 -0.05 -0.04 7.03 5.89 3gk8H1 ASN 83 HD22 -0.21 -0.02 -0.04 -0.04 7.74 7.43 3gk8H1 ARG 84 H -0.08 0.47 0.18 -0.55 8.46 8.48 3gk8H1 ARG 84 HA -0.06 0.21 0.63 -0.75 4.34 4.36 3gk8H1 ARG 84 HB2 -0.06 -0.13 0.27 -0.04 1.90 1.94 3gk8H1 ARG 84 HB3 -0.04 0.00 0.05 -0.04 1.80 1.77 3gk8H1 ARG 84 HG2 -0.08 -0.12 -0.19 -0.04 1.67 1.23 3gk8H1 ARG 84 HG3 -0.06 0.29 0.04 -0.04 1.67 1.90 3gk8H1 ARG 84 HD2 -0.04 -0.02 -0.05 -0.04 3.22 3.07 3gk8H1 ARG 84 HD3 -0.05 0.05 -0.07 -0.04 3.22 3.11 3gk8H1 LEU 85 H -0.04 -0.02 0.09 -0.55 8.37 7.86 3gk8H1 LEU 85 HA -0.02 0.17 0.37 -0.75 4.35 4.11 3gk8H1 LEU 85 HB2 -0.02 -0.21 0.10 -0.04 1.64 1.46 3gk8H1 LEU 85 HB3 -0.02 0.09 -0.04 -0.04 1.64 1.62 3gk8H1 LEU 85 HG -0.03 -0.09 0.07 -0.04 1.64 1.54 3gk8H1 LEU 85 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.84 3gk8H1 LEU 85 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.83 3gk8H1 THR 86 H -0.01 -0.11 -0.11 -0.55 8.28 7.50 3gk8H1 THR 86 HA 0.02 -0.25 0.32 -0.75 4.39 3.72 3gk8H1 THR 86 HB -0.00 0.59 0.12 -0.04 4.32 4.98 3gk8H1 THR 86 HG23 0.03 -0.05 -0.23 -0.04 1.22 0.93 3gk8H1 SER 87 H 0.03 -0.36 0.12 -0.55 8.46 7.70 3gk8H1 SER 87 HA 0.01 0.11 0.34 -0.75 4.49 4.20 3gk8H1 SER 87 HB2 -0.01 0.01 0.02 -0.04 3.95 3.93 3gk8H1 SER 87 HB3 -0.01 0.40 -0.06 -0.04 3.93 4.23 3gk8H1 GLU 88 H 0.02 0.09 0.14 -0.55 8.60 8.31 3gk8H1 GLU 88 HA 0.02 0.24 0.81 -0.75 4.29 4.60 3gk8H1 GLU 88 HB2 -0.00 0.04 -0.01 -0.04 2.09 2.07 3gk8H1 GLU 88 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.95 3gk8H1 GLU 88 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 3gk8H1 GLU 88 HG3 0.01 0.02 0.21 -0.04 2.34 2.54 3gk8H1 ASP 89 H 0.05 -0.28 0.01 -0.55 8.40 7.63 3gk8H1 ASP 89 HA 0.15 0.21 0.53 -0.75 4.63 4.76 3gk8H1 ASP 89 HB2 0.10 0.01 0.02 -0.04 2.71 2.79 3gk8H1 ASP 89 HB3 0.25 0.11 0.10 -0.04 2.70 3.12 3gk8H1 SER 90 H 0.07 0.00 -0.56 -0.55 8.46 7.42 3gk8H1 SER 90 HA 0.11 0.26 0.53 -0.75 4.49 4.63 3gk8H1 SER 90 HB2 0.05 -0.02 0.15 -0.04 3.95 4.08 3gk8H1 SER 90 HB3 0.07 0.04 0.11 -0.04 3.93 4.11 3gk8H1 ALA 91 H 0.07 0.47 0.51 -0.55 8.40 8.90 3gk8H1 ALA 91 HA -0.02 -0.01 0.43 -0.75 4.34 3.98 3gk8H1 ALA 91 HB3 -0.15 0.14 -0.00 -0.04 1.41 1.35 3gk8H1 VAL 92 H -0.16 0.52 0.32 -0.55 8.24 8.37 3gk8H1 VAL 92 HA -0.14 0.28 0.97 -0.75 4.13 4.49 3gk8H1 VAL 92 HB -0.15 0.02 0.14 -0.04 2.12 2.09 3gk8H1 VAL 92 HG13 -0.65 -0.01 -0.27 -0.04 0.97 0.01 3gk8H1 VAL 92 HG23 -0.06 -0.01 -0.07 -0.04 0.95 0.77 3gk8H1 TYR 93 H -0.02 0.67 0.37 -0.55 8.29 8.76 3gk8H1 TYR 93 HA 0.04 0.25 1.12 -0.75 4.56 5.22 3gk8H1 TYR 93 HB2 0.05 0.03 0.18 -0.04 3.06 3.27 3gk8H1 TYR 93 HB3 0.17 -0.01 0.01 -0.04 2.98 3.11 3gk8H1 TYR 93 HD2 0.01 0.06 -0.06 -0.04 7.15 7.12 3gk8H1 TYR 93 HE2 0.04 0.03 -0.04 -0.04 6.85 6.83 3gk8H1 PHE 94 H 0.36 0.78 0.38 -0.55 8.34 9.31 3gk8H1 PHE 94 HA 0.16 0.11 1.06 -0.75 4.62 5.19 3gk8H1 PHE 94 HB2 0.36 -0.04 0.01 -0.04 3.15 3.43 3gk8H1 PHE 94 HB3 0.41 0.06 -0.04 -0.04 3.06 3.45 3gk8H1 PHE 94 HD2 0.22 0.06 -0.18 -0.04 7.28 7.35 3gk8H1 PHE 94 HE2 0.04 0.07 -0.21 -0.04 7.38 7.24 3gk8H1 PHE 94 HZ -0.01 0.01 -0.11 -0.04 7.32 7.17 3gk8H1 CYS 95 H 0.10 0.11 0.23 -0.55 8.50 8.39 3gk8H1 CYS 95 HA -1.05 0.28 0.84 -0.75 4.58 3.90 3gk8H1 CYS 95 HB2 -0.50 0.03 -0.00 -0.04 2.97 2.46 3gk8H1 CYS 95 HB3 -0.24 -0.12 0.13 -0.04 2.97 2.70 3gk8H1 ALA 96 H -0.73 0.79 0.33 -0.55 8.40 8.24 3gk8H1 ALA 96 HA -0.71 0.35 1.07 -0.75 4.34 4.30 3gk8H1 ALA 96 HB3 -1.72 -0.03 -0.15 -0.04 1.41 -0.53 3gk8H1 ARG 97 H -0.38 0.75 0.35 -0.55 8.46 8.63 3gk8H1 ARG 97 HA -0.12 0.20 0.87 -0.75 4.34 4.54 3gk8H1 ARG 97 HB2 -0.17 -0.07 -0.18 -0.04 1.90 1.44 3gk8H1 ARG 97 HB3 -0.10 -0.02 -0.04 -0.04 1.80 1.59 3gk8H1 ARG 97 HG2 -0.13 -0.07 0.14 -0.04 1.67 1.57 3gk8H1 ARG 97 HG3 -0.13 0.05 -0.06 -0.04 1.67 1.49 3gk8H1 ARG 97 HD2 -0.70 -0.04 -0.10 -0.04 3.22 2.33 3gk8H1 ARG 97 HD3 -0.70 -0.08 -0.12 -0.04 3.22 2.28 3gk8H1 ARG 98 H 0.06 0.17 0.15 -0.55 8.46 8.29 3gk8H1 ARG 98 HA 0.10 0.07 0.92 -0.75 4.34 4.68 3gk8H1 ARG 98 HB2 0.02 0.20 0.14 -0.04 1.90 2.22 3gk8H1 ARG 98 HB3 0.11 -0.07 -0.06 -0.04 1.80 1.74 3gk8H1 ARG 98 HG2 0.18 -0.12 0.05 -0.04 1.67 1.75 3gk8H1 ARG 98 HG3 0.18 0.22 -0.29 -0.04 1.67 1.74 3gk8H1 ARG 98 HD2 -0.07 0.02 -0.04 -0.04 3.22 3.09 3gk8H1 ARG 98 HD3 -0.17 0.04 -0.18 -0.04 3.22 2.87 3gk8H1 GLY 99 H 0.02 0.21 0.19 -0.55 8.43 8.30 3gk8H1 GLY 99 HA2 0.08 0.16 0.73 -0.51 4.01 4.48 3gk8H1 GLY 99 HA3 0.05 -0.07 0.40 -0.51 4.01 3.88 3gk8H1 PHE 100 H 0.41 0.03 0.13 -0.55 8.34 8.35 3gk8H1 PHE 100 HA 0.01 0.10 0.39 -0.75 4.62 4.36 3gk8H1 PHE 100 HB2 -0.13 0.00 0.06 -0.04 3.15 3.04 3gk8H1 PHE 100 HB3 -0.28 -0.14 0.08 -0.04 3.06 2.68 3gk8H1 PHE 100 HD2 -0.11 -0.06 0.05 -0.04 7.28 7.12 3gk8H1 PHE 100 HE2 -0.03 0.03 0.01 -0.04 7.38 7.34 3gk8H1 PHE 100 HZ -0.02 0.03 0.01 -0.04 7.32 7.29 3gk8H1 HIS 101 H -0.06 0.09 0.16 -0.55 8.41 8.05 3gk8H1 HIS 101 HA -0.01 0.20 0.48 -0.75 4.63 4.55 3gk8H1 HIS 101 HB2 -0.07 0.04 0.07 -0.04 3.26 3.26 3gk8H1 HIS 101 HB3 -0.03 0.03 0.13 -0.04 3.20 3.28 3gk8H1 HIS 101 HD2 -0.01 0.02 0.06 -0.04 6.97 7.00 3gk8H1 HIS 101 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 3gk8H1 GLY 102 H -0.60 0.01 -0.13 -0.55 8.43 7.17 3gk8H1 GLY 102 HA2 -0.02 0.24 0.72 -0.51 4.01 4.44 3gk8H1 GLY 102 HA3 -0.07 0.00 0.32 -0.51 4.01 3.76 3gk8H1 SER 103 H -0.14 0.42 -0.47 -0.55 8.46 7.72 3gk8H1 SER 103 HA -0.04 0.10 0.61 -0.75 4.49 4.41 3gk8H1 SER 103 HB2 -0.08 -0.05 0.03 -0.04 3.95 3.81 3gk8H1 SER 103 HB3 -0.11 0.12 -0.12 -0.04 3.93 3.79 3gk8H1 TYR 104 H 0.18 0.17 0.03 -0.55 8.29 8.12 3gk8H1 TYR 104 HA -0.08 0.15 0.37 -0.75 4.56 4.25 3gk8H1 TYR 104 HB2 -0.16 -0.01 0.02 -0.04 3.06 2.87 3gk8H1 TYR 104 HB3 -0.19 0.01 0.09 -0.04 2.98 2.85 3gk8H1 TYR 104 HD2 -0.01 -0.02 -0.02 -0.04 7.15 7.07 3gk8H1 TYR 104 HE2 -0.13 0.01 -0.05 -0.04 6.85 6.64 3gk8H1 SER 105 H -0.08 -0.05 -0.78 -0.55 8.46 7.01 3gk8H1 SER 105 HA -0.29 0.05 0.36 -0.75 4.49 3.86 3gk8H1 SER 105 HB2 -0.05 0.07 -0.09 -0.04 3.95 3.84 3gk8H1 SER 105 HB3 -0.09 -0.00 -0.00 -0.04 3.93 3.79 3gk8H1 PHE 106 H -0.13 0.11 0.07 -0.55 8.34 7.84 3gk8H1 PHE 106 HA -0.12 0.19 0.57 -0.75 4.62 4.50 3gk8H1 PHE 106 HB2 0.04 -0.04 0.11 -0.04 3.15 3.22 3gk8H1 PHE 106 HB3 -0.81 0.07 -0.04 -0.04 3.06 2.23 3gk8H1 PHE 106 HD2 -0.09 0.00 -0.30 -0.04 7.28 6.85 3gk8H1 PHE 106 HE2 0.11 -0.03 -0.14 -0.04 7.38 7.28 3gk8H1 PHE 106 HZ 0.08 -0.05 -0.10 -0.04 7.32 7.22 3gk8H1 ALA 107 H -0.00 0.15 0.28 -0.55 8.40 8.28 3gk8H1 ALA 107 HA -0.03 0.08 0.51 -0.75 4.34 4.15 3gk8H1 ALA 107 HB3 -0.38 -0.01 -0.01 -0.04 1.41 0.97 3gk8H1 TYR 108 H -0.03 0.45 -0.01 -0.55 8.29 8.14 3gk8H1 TYR 108 HA 0.11 0.21 0.96 -0.75 4.56 5.09 3gk8H1 TYR 108 HB2 -0.18 -0.06 -0.03 -0.04 3.06 2.76 3gk8H1 TYR 108 HB3 -0.07 0.02 -0.14 -0.04 2.98 2.76 3gk8H1 TYR 108 HD2 -0.13 0.11 -0.18 -0.04 7.15 6.91 3gk8H1 TYR 108 HE2 -0.14 0.03 -0.03 -0.04 6.85 6.68 3gk8H1 TRP 109 H 0.34 0.25 0.16 -0.55 7.97 8.17 3gk8H1 TRP 109 HA -0.07 0.27 1.12 -0.75 4.62 5.19 3gk8H1 TRP 109 HB2 -0.06 -0.01 0.02 -0.04 3.23 3.14 3gk8H1 TRP 109 HB3 -0.08 0.09 0.07 -0.04 3.23 3.27 3gk8H1 TRP 109 HD1 -0.04 -0.01 -0.53 -0.04 7.22 6.60 3gk8H1 TRP 109 HE1 0.06 0.33 -0.03 -0.04 10.20 10.51 3gk8H1 TRP 109 HE3 -0.32 0.02 -0.09 -0.04 7.59 7.16 3gk8H1 TRP 109 HZ2 0.22 -0.04 -0.05 -0.04 7.44 7.52 3gk8H1 TRP 109 HZ3 -0.17 -0.05 -0.14 -0.04 7.13 6.72 3gk8H1 TRP 109 HH2 0.10 -0.05 -0.11 -0.04 7.19 7.09 3gk8H1 GLY 110 H 0.15 0.44 0.37 -0.55 8.43 8.85 3gk8H1 GLY 110 HA2 -0.01 0.36 0.79 -0.51 4.01 4.64 3gk8H1 GLY 110 HA3 0.04 -0.11 0.41 -0.51 4.01 3.83 3gk8H1 GLN 111 H 0.07 0.15 0.26 -0.55 8.47 8.40 3gk8H1 GLN 111 HA 0.18 0.11 0.46 -0.75 4.36 4.35 3gk8H1 GLN 111 HB2 0.09 0.00 0.17 -0.04 2.15 2.37 3gk8H1 GLN 111 HB3 0.08 -0.01 0.19 -0.04 2.02 2.25 3gk8H1 GLN 111 HG2 0.06 0.33 -0.27 -0.04 2.40 2.48 3gk8H1 GLN 111 HG3 0.06 -0.02 0.01 -0.04 2.39 2.39 3gk8H1 GLN 111 HE21 0.05 0.15 0.06 -0.04 6.97 7.19 3gk8H1 GLN 111 HE22 0.05 0.00 -0.04 -0.04 7.69 7.66 3gk8H1 GLY 112 H 0.15 -0.15 -0.39 -0.55 8.43 7.49 3gk8H1 GLY 112 HA2 -0.25 0.11 0.37 -0.51 4.01 3.72 3gk8H1 GLY 112 HA3 -0.44 0.13 0.50 -0.51 4.01 3.69 3gk8H1 THR 113 H -0.13 0.49 0.29 -0.55 8.28 8.38 3gk8H1 THR 113 HA 0.01 0.24 0.93 -0.75 4.39 4.82 3gk8H1 THR 113 HB 0.13 -0.10 0.19 -0.04 4.32 4.50 3gk8H1 THR 113 HG23 0.06 0.06 -0.17 -0.04 1.22 1.13 3gk8H1 LEU 114 H 0.01 0.14 0.13 -0.55 8.37 8.10 3gk8H1 LEU 114 HA -0.00 0.13 0.71 -0.75 4.35 4.43 3gk8H1 LEU 114 HB2 -0.01 0.01 0.05 -0.04 1.64 1.65 3gk8H1 LEU 114 HB3 0.01 -0.05 0.13 -0.04 1.64 1.69 3gk8H1 LEU 114 HG 0.04 0.02 -0.32 -0.04 1.64 1.34 3gk8H1 LEU 114 HD13 0.02 0.01 -0.11 -0.04 0.93 0.81 3gk8H1 LEU 114 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.78 3gk8H1 VAL 115 H 0.08 0.60 0.38 -0.55 8.24 8.75 3gk8H1 VAL 115 HA 0.09 0.26 1.03 -0.75 4.13 4.76 3gk8H1 VAL 115 HB 0.31 0.02 0.22 -0.04 2.12 2.64 3gk8H1 VAL 115 HG13 0.10 -0.02 -0.20 -0.04 0.97 0.81 3gk8H1 VAL 115 HG23 0.14 0.01 -0.18 -0.04 0.95 0.88 3gk8H1 THR 116 H 0.10 0.59 0.29 -0.55 8.28 8.70 3gk8H1 THR 116 HA 0.11 0.07 0.98 -0.75 4.39 4.79 3gk8H1 THR 116 HB 0.16 0.04 0.08 -0.04 4.32 4.56 3gk8H1 THR 116 HG23 0.27 -0.01 -0.16 -0.04 1.22 1.28 3gk8H1 VAL 117 H 0.09 0.09 0.08 -0.55 8.24 7.95 3gk8H1 VAL 117 HA 0.07 0.58 0.75 -0.75 4.13 4.79 3gk8H1 VAL 117 HB 0.04 -0.01 0.03 -0.04 2.12 2.13 3gk8H1 VAL 117 HG13 0.02 0.01 -0.45 -0.04 0.97 0.51 3gk8H1 VAL 117 HG23 0.06 -0.06 -0.30 -0.04 0.95 0.61 3gk8H1 SER 118 H 0.05 0.72 0.21 -0.55 8.46 8.90 3gk8H1 SER 118 HA -0.07 0.03 0.61 -0.75 4.49 4.30 3gk8H1 SER 118 HB2 0.02 0.05 -0.19 -0.04 3.95 3.79 3gk8H1 SER 118 HB3 -0.04 0.12 -0.12 -0.04 3.93 3.84 3gk8H1 GLY 119 H -0.14 0.12 0.21 -0.55 8.43 8.07 3gk8H1 GLY 119 HA2 -0.06 0.15 0.79 -0.51 4.01 4.37 3gk8H1 GLY 119 HA3 -0.08 0.01 0.37 -0.51 4.01 3.79 3gk8H1 ALA 120 H -0.36 -0.11 -0.03 -0.55 8.40 7.35 3gk8H1 ALA 120 HA -0.19 0.03 0.39 -0.75 4.34 3.82 3gk8H1 ALA 120 HB3 -0.63 0.01 0.06 -0.04 1.41 0.81 3gk8H1 LYS 121 H -0.06 0.12 0.13 -0.55 8.42 8.06 3gk8H1 LYS 121 HA 0.11 0.17 0.77 -0.75 4.32 4.62 3gk8H1 LYS 121 HB2 0.07 -0.03 0.11 -0.04 1.87 1.98 3gk8H1 LYS 121 HB3 0.02 0.01 0.03 -0.04 1.79 1.81 3gk8H1 LYS 121 HG2 0.01 -0.09 0.05 -0.04 1.46 1.38 3gk8H1 LYS 121 HG3 0.06 0.20 -0.25 -0.04 1.46 1.43 3gk8H1 LYS 121 HD2 0.04 0.02 0.00 -0.04 1.69 1.71 3gk8H1 LYS 121 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 3gk8H1 LYS 121 HE2 0.01 -0.05 0.00 -0.04 2.99 2.92 3gk8H1 LYS 121 HE3 0.03 0.07 -0.01 -0.04 2.99 3.04 3gk8H1 THR 122 H 0.18 0.07 0.08 -0.55 8.28 8.06 3gk8H1 THR 122 HA 0.32 0.23 0.27 -0.75 4.39 4.46 3gk8H1 THR 122 HB 0.10 -0.06 0.10 -0.04 4.32 4.43 3gk8H1 THR 122 HG23 0.09 0.04 -0.15 -0.04 1.22 1.15 3gk8H1 THR 123 H 0.34 0.71 0.38 -0.55 8.28 9.15 3gk8H1 THR 123 HA 0.13 0.06 0.87 -0.75 4.39 4.70 3gk8H1 THR 123 HB 0.18 -0.11 0.08 -0.04 4.32 4.42 3gk8H1 THR 123 HG23 0.07 0.05 -0.01 -0.04 1.22 1.29 3gk8H1 ALA 124 H 0.10 0.10 0.12 -0.55 8.40 8.18 3gk8H1 ALA 124 HA 0.13 0.03 0.44 -0.75 4.34 4.18 3gk8H1 ALA 124 HB3 0.06 0.01 0.05 -0.04 1.41 1.48 3gk8H1 PRO 125 HA 0.04 0.25 0.35 -0.51 4.44 4.57 3gk8H1 PRO 125 HB2 -0.09 0.05 -0.16 -0.04 2.28 2.04 3gk8H1 PRO 125 HB3 -0.09 -0.02 -0.15 -0.04 2.02 1.73 3gk8H1 PRO 125 HG2 -0.15 -0.01 -0.14 -0.04 2.03 1.69 3gk8H1 PRO 125 HG3 -0.37 -0.00 -0.16 -0.04 2.03 1.46 3gk8H1 PRO 125 HD2 -0.06 0.02 0.11 -0.04 3.68 3.71 3gk8H1 PRO 125 HD3 -0.53 0.14 0.09 -0.04 3.65 3.32 3gk8H1 SER 126 H -0.07 0.58 0.30 -0.55 8.46 8.73 3gk8H1 SER 126 HA -0.17 0.09 0.71 -0.75 4.49 4.38 3gk8H1 SER 126 HB2 -0.34 -0.03 0.10 -0.04 3.95 3.64 3gk8H1 SER 126 HB3 -0.44 -0.02 0.02 -0.04 3.93 3.45 3gk8H1 VAL 127 H -0.29 0.19 0.12 -0.55 8.24 7.71 3gk8H1 VAL 127 HA -0.26 0.32 1.09 -0.75 4.13 4.52 3gk8H1 VAL 127 HB -0.13 -0.05 0.06 -0.04 2.12 1.96 3gk8H1 VAL 127 HG13 -0.12 -0.01 -0.20 -0.04 0.97 0.61 3gk8H1 VAL 127 HG23 -0.15 0.02 -0.26 -0.04 0.95 0.52 3gk8H1 TYR 128 H -0.08 0.82 0.34 -0.55 8.29 8.82 3gk8H1 TYR 128 HA 0.02 0.26 1.11 -0.75 4.56 5.20 3gk8H1 TYR 128 HB2 0.03 -0.07 0.10 -0.04 3.06 3.08 3gk8H1 TYR 128 HB3 0.03 0.07 -0.01 -0.04 2.98 3.03 3gk8H1 TYR 128 HD2 0.02 0.03 -0.08 -0.04 7.15 7.09 3gk8H1 TYR 128 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 3gk8H1 PRO 129 HA 0.12 0.11 0.61 -0.51 4.44 4.76 3gk8H1 PRO 129 HB2 0.13 -0.00 0.02 -0.04 2.28 2.39 3gk8H1 PRO 129 HB3 0.11 0.06 0.00 -0.04 2.02 2.14 3gk8H1 PRO 129 HG2 0.11 0.00 0.17 -0.04 2.03 2.27 3gk8H1 PRO 129 HG3 0.11 0.06 0.13 -0.04 2.03 2.28 3gk8H1 PRO 129 HD2 0.21 0.07 0.27 -0.04 3.68 4.19 3gk8H1 PRO 129 HD3 0.12 0.18 0.22 -0.04 3.65 4.14 3gk8H1 LEU 130 H 0.14 0.70 0.30 -0.55 8.37 8.96 3gk8H1 LEU 130 HA 0.07 0.15 0.88 -0.75 4.35 4.70 3gk8H1 LEU 130 HB2 0.09 -0.17 0.09 -0.04 1.64 1.61 3gk8H1 LEU 130 HB3 0.05 0.02 -0.06 -0.04 1.64 1.61 3gk8H1 LEU 130 HG 0.13 0.09 -0.38 -0.04 1.64 1.43 3gk8H1 LEU 130 HD13 0.10 -0.03 -0.22 -0.04 0.93 0.74 3gk8H1 LEU 130 HD23 0.09 0.04 -0.26 -0.04 0.89 0.72 3gk8H1 ALA 131 H 0.06 0.26 0.11 -0.55 8.40 8.29 3gk8H1 ALA 131 HA -0.11 0.17 0.87 -0.75 4.34 4.51 3gk8H1 ALA 131 HB3 0.23 -0.01 -0.10 -0.04 1.41 1.50 3gk8H1 PRO 132 HA 0.03 -0.05 0.45 -0.51 4.44 4.37 3gk8H1 PRO 132 HB2 0.09 0.05 -0.01 -0.04 2.28 2.37 3gk8H1 PRO 132 HB3 0.02 -0.04 0.12 -0.04 2.02 2.08 3gk8H1 PRO 132 HG2 0.34 0.40 0.05 -0.04 2.03 2.78 3gk8H1 PRO 132 HG3 0.17 -0.06 -0.02 -0.04 2.03 2.08 3gk8H1 PRO 132 HD2 -0.16 0.07 0.14 -0.04 3.68 3.69 3gk8H1 PRO 132 HD3 -0.23 0.22 0.14 -0.04 3.65 3.73 3gk8H1 ALA 133 H 0.04 0.04 0.15 -0.55 8.40 8.08 3gk8H1 ALA 133 HA 0.05 0.03 0.35 -0.75 4.34 4.02 3gk8H1 ALA 133 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 3gk8H1 ALA 134 H 0.05 0.07 0.13 -0.55 8.40 8.11 3gk8H1 ALA 134 HA 0.04 0.02 0.54 -0.75 4.34 4.19 3gk8H1 ALA 134 HB3 0.03 0.02 0.06 -0.04 1.41 1.49 3gk8H1 GLY 135 H 0.10 0.09 0.09 -0.55 8.43 8.17 3gk8H1 GLY 135 HA2 0.20 -0.08 0.43 -0.51 4.01 4.04 3gk8H1 GLY 135 HA3 0.04 -0.06 0.43 -0.51 4.01 3.91 3gk8H1 ALA 136 H 0.02 0.06 0.34 -0.55 8.40 8.27 3gk8H1 ALA 136 HA 0.02 -0.03 0.37 -0.75 4.34 3.95 3gk8H1 ALA 136 HB3 0.07 0.04 0.03 -0.04 1.41 1.51 3gk8H1 ALA 137 H 0.12 0.07 0.20 -0.55 8.40 8.24 3gk8H1 ALA 137 HA 0.43 0.06 0.34 -0.75 4.34 4.41 3gk8H1 ALA 137 HB3 0.18 0.06 0.09 -0.04 1.41 1.70 3gk8H1 GLY 138 H 0.11 0.17 0.18 -0.55 8.43 8.34 3gk8H1 GLY 138 HA2 0.04 0.03 0.37 -0.51 4.01 3.95 3gk8H1 GLY 138 HA3 0.04 0.08 0.61 -0.51 4.01 4.23 3gk8H1 ALA 139 H 0.02 0.04 0.23 -0.55 8.40 8.15 3gk8H1 ALA 139 HA 0.03 0.23 0.78 -0.75 4.34 4.62 3gk8H1 ALA 139 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 3gk8H1 GLY 140 H 0.02 0.07 0.13 -0.55 8.43 8.11 3gk8H1 GLY 140 HA2 0.01 0.26 0.92 -0.51 4.01 4.69 3gk8H1 GLY 140 HA3 0.01 -0.04 0.45 -0.51 4.01 3.91 3gk8H1 SER 141 H 0.01 0.14 0.20 -0.55 8.46 8.26 3gk8H1 SER 141 HA 0.02 0.21 0.78 -0.75 4.49 4.74 3gk8H1 SER 141 HB2 0.01 -0.00 0.17 -0.04 3.95 4.09 3gk8H1 SER 141 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 3gk8H1 SER 142 H 0.01 0.07 0.01 -0.55 8.46 8.00 3gk8H1 SER 142 HA 0.00 0.13 1.03 -0.75 4.49 4.90 3gk8H1 SER 142 HB2 -0.01 -0.10 0.01 -0.04 3.95 3.82 3gk8H1 SER 142 HB3 -0.02 0.09 -0.11 -0.04 3.93 3.85 3gk8H1 VAL 143 H -0.02 0.69 0.24 -0.55 8.24 8.59 3gk8H1 VAL 143 HA -0.03 0.09 0.92 -0.75 4.13 4.37 3gk8H1 VAL 143 HB 0.07 0.19 -0.18 -0.04 2.12 2.16 3gk8H1 VAL 143 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 3gk8H1 VAL 143 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.69 3gk8H1 THR 144 H -0.09 0.14 0.14 -0.55 8.28 7.92 3gk8H1 THR 144 HA -0.19 0.33 1.18 -0.75 4.39 4.96 3gk8H1 THR 144 HB -0.06 -0.06 0.10 -0.04 4.32 4.25 3gk8H1 THR 144 HG23 -0.06 0.01 -0.15 -0.04 1.22 0.98 3gk8H1 LEU 145 H -0.35 0.63 0.40 -0.55 8.37 8.50 3gk8H1 LEU 145 HA -0.27 0.21 0.90 -0.75 4.35 4.44 3gk8H1 LEU 145 HB2 -0.52 -0.07 0.04 -0.04 1.64 1.04 3gk8H1 LEU 145 HB3 -0.32 0.07 0.19 -0.04 1.64 1.55 3gk8H1 LEU 145 HG -0.71 -0.05 -0.23 -0.04 1.64 0.61 3gk8H1 LEU 145 HD13 -1.13 -0.01 -0.08 -0.04 0.93 -0.33 3gk8H1 LEU 145 HD23 -1.42 0.04 -0.11 -0.04 0.89 -0.64 3gk8H1 GLY 146 H 0.04 0.68 0.42 -0.55 8.43 9.02 3gk8H1 GLY 146 HA2 0.30 0.23 0.99 -0.51 4.01 5.02 3gk8H1 GLY 146 HA3 0.14 -0.02 0.35 -0.51 4.01 3.97 3gk8H1 CYS 147 H 0.28 0.52 0.37 -0.55 8.50 9.13 3gk8H1 CYS 147 HA 0.10 0.21 0.89 -0.75 4.58 5.03 3gk8H1 CYS 147 HB2 -0.17 -0.02 -0.22 -0.04 2.97 2.52 3gk8H1 CYS 147 HB3 -0.03 -0.05 0.08 -0.04 2.97 2.93 3gk8H1 LEU 148 H 0.10 0.71 0.32 -0.55 8.37 8.95 3gk8H1 LEU 148 HA 0.10 0.17 1.09 -0.75 4.35 4.96 3gk8H1 LEU 148 HB2 0.13 -0.03 -0.03 -0.04 1.64 1.67 3gk8H1 LEU 148 HB3 0.23 0.01 0.16 -0.04 1.64 2.00 3gk8H1 LEU 148 HG 0.21 -0.00 -0.31 -0.04 1.64 1.49 3gk8H1 LEU 148 HD13 0.09 0.03 -0.05 -0.04 0.93 0.97 3gk8H1 LEU 148 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.91 3gk8H1 VAL 149 H 0.08 0.89 0.42 -0.55 8.24 9.09 3gk8H1 VAL 149 HA -0.06 0.33 1.10 -0.75 4.13 4.75 3gk8H1 VAL 149 HB 0.09 -0.06 0.13 -0.04 2.12 2.23 3gk8H1 VAL 149 HG13 -0.07 0.01 -0.17 -0.04 0.97 0.69 3gk8H1 VAL 149 HG23 -0.07 -0.01 -0.25 -0.04 0.95 0.57 3gk8H1 LYS 150 H -0.01 0.49 0.32 -0.55 8.42 8.67 3gk8H1 LYS 150 HA 0.12 0.30 0.94 -0.75 4.32 4.93 3gk8H1 LYS 150 HB2 0.06 0.02 0.16 -0.04 1.87 2.07 3gk8H1 LYS 150 HB3 0.10 0.00 -0.07 -0.04 1.79 1.78 3gk8H1 LYS 150 HG2 0.20 -0.02 -0.08 -0.04 1.46 1.52 3gk8H1 LYS 150 HG3 0.16 0.02 -0.15 -0.04 1.46 1.44 3gk8H1 LYS 150 HD2 0.15 -0.02 -0.10 -0.04 1.69 1.68 3gk8H1 LYS 150 HD3 0.26 -0.02 -0.08 -0.04 1.68 1.80 3gk8H1 LYS 150 HE2 0.06 -0.03 -0.04 -0.04 2.99 2.94 3gk8H1 LYS 150 HE3 0.08 0.01 -0.05 -0.04 2.99 3.00 3gk8H1 GLY 151 H -0.00 0.58 0.19 -0.55 8.43 8.65 3gk8H1 GLY 151 HA2 0.01 -0.05 0.33 -0.51 4.01 3.79 3gk8H1 GLY 151 HA3 0.05 0.04 0.52 -0.51 4.01 4.10 3gk8H1 TYR 152 H -0.10 0.37 -0.32 -0.55 8.29 7.70 3gk8H1 TYR 152 HA 0.00 0.42 0.81 -0.75 4.56 5.04 3gk8H1 TYR 152 HB2 -0.54 0.09 -0.03 -0.04 3.06 2.55 3gk8H1 TYR 152 HB3 -0.21 -0.10 -0.31 -0.04 2.98 2.33 3gk8H1 TYR 152 HD2 -0.11 0.04 -0.42 -0.04 7.15 6.63 3gk8H1 TYR 152 HE2 -0.08 -0.08 -0.32 -0.04 6.85 6.33 3gk8H1 PHE 153 H 0.31 0.59 0.21 -0.55 8.34 8.90 3gk8H1 PHE 153 HA 0.30 -0.09 0.36 -0.75 4.62 4.43 3gk8H1 PHE 153 HB2 0.08 0.10 -0.22 -0.04 3.15 3.07 3gk8H1 PHE 153 HB3 0.11 0.17 -0.14 -0.04 3.06 3.17 3gk8H1 PHE 153 HD2 0.17 -0.04 -0.42 -0.04 7.28 6.94 3gk8H1 PHE 153 HE2 0.13 -0.00 -0.15 -0.04 7.38 7.31 3gk8H1 PHE 153 HZ 0.09 0.05 -0.14 -0.04 7.32 7.28 3gk8H1 PRO 154 HA -0.86 0.03 0.25 -0.51 4.44 3.35 3gk8H1 PRO 154 HB2 -0.54 -0.00 0.09 -0.04 2.28 1.79 3gk8H1 PRO 154 HB3 -1.62 0.04 0.00 -0.04 2.02 0.40 3gk8H1 PRO 154 HG2 -0.20 0.21 -0.14 -0.04 2.03 1.86 3gk8H1 PRO 154 HG3 -0.24 0.02 0.00 -0.04 2.03 1.78 3gk8H1 PRO 154 HD2 -0.05 0.04 0.33 -0.04 3.68 3.96 3gk8H1 PRO 154 HD3 -0.10 0.08 -0.05 -0.04 3.65 3.54 3gk8H1 GLU 155 H -0.46 0.06 0.05 -0.55 8.60 7.71 3gk8H1 GLU 155 HA -0.07 0.05 0.42 -0.75 4.29 3.93 3gk8H1 GLU 155 HB2 -0.34 -0.02 0.06 -0.04 2.09 1.74 3gk8H1 GLU 155 HB3 -0.19 0.04 -0.03 -0.04 1.99 1.77 3gk8H1 GLU 155 HG2 -1.48 -0.02 -0.07 -0.04 2.34 0.72 3gk8H1 GLU 155 HG3 -0.73 0.01 -0.03 -0.04 2.34 1.54 3gk8H1 PRO 156 HA -0.02 0.00 0.35 -0.51 4.44 4.26 3gk8H1 PRO 156 HB2 -0.04 0.11 0.07 -0.04 2.28 2.38 3gk8H1 PRO 156 HB3 -0.06 -0.01 0.02 -0.04 2.02 1.93 3gk8H1 PRO 156 HG2 -0.05 0.03 -0.21 -0.04 2.03 1.76 3gk8H1 PRO 156 HG3 -0.05 0.02 -0.04 -0.04 2.03 1.93 3gk8H1 PRO 156 HD2 -0.07 0.02 0.28 -0.04 3.68 3.87 3gk8H1 PRO 156 HD3 -0.07 0.13 0.06 -0.04 3.65 3.72 3gk8H1 VAL 157 H -0.08 0.22 0.18 -0.55 8.24 8.01 3gk8H1 VAL 157 HA -0.10 0.31 1.00 -0.75 4.13 4.59 3gk8H1 VAL 157 HB -0.29 0.07 -0.02 -0.04 2.12 1.84 3gk8H1 VAL 157 HG13 -0.94 -0.02 -0.22 -0.04 0.97 -0.25 3gk8H1 VAL 157 HG23 -0.24 -0.04 -0.14 -0.04 0.95 0.50 3gk8H1 THR 158 H -0.09 0.52 0.35 -0.55 8.28 8.50 3gk8H1 THR 158 HA -0.06 0.18 0.94 -0.75 4.39 4.69 3gk8H1 THR 158 HB -0.05 0.02 0.01 -0.04 4.32 4.26 3gk8H1 THR 158 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.04 3gk8H1 LEU 159 H -0.07 0.26 0.15 -0.55 8.37 8.17 3gk8H1 LEU 159 HA -0.17 0.43 1.02 -0.75 4.35 4.87 3gk8H1 LEU 159 HB2 -0.13 -0.00 -0.25 -0.04 1.64 1.22 3gk8H1 LEU 159 HB3 -0.09 -0.02 0.00 -0.04 1.64 1.49 3gk8H1 LEU 159 HG -0.36 0.03 -0.11 -0.04 1.64 1.16 3gk8H1 LEU 159 HD13 -0.12 -0.01 -0.21 -0.04 0.93 0.55 3gk8H1 LEU 159 HD23 -0.41 -0.01 -0.35 -0.04 0.89 0.08 3gk8H1 THR 160 H -0.24 0.53 0.34 -0.55 8.28 8.36 3gk8H1 THR 160 HA -0.04 0.23 0.75 -0.75 4.39 4.58 3gk8H1 THR 160 HB 0.01 -0.02 0.05 -0.04 4.32 4.31 3gk8H1 THR 160 HG23 -0.04 0.03 -0.25 -0.04 1.22 0.91 3gk8H1 TRP 161 H 0.20 0.34 0.17 -0.55 7.97 8.13 3gk8H1 TRP 161 HA -0.01 0.25 1.08 -0.75 4.62 5.18 3gk8H1 TRP 161 HB2 -0.02 0.33 0.15 -0.04 3.23 3.64 3gk8H1 TRP 161 HB3 -0.02 -0.01 -0.04 -0.04 3.23 3.13 3gk8H1 TRP 161 HD1 -0.03 0.04 -0.16 -0.04 7.22 7.03 3gk8H1 TRP 161 HE1 -0.01 -0.00 -0.32 -0.04 10.20 9.83 3gk8H1 TRP 161 HE3 -0.02 -0.03 -0.30 -0.04 7.59 7.20 3gk8H1 TRP 161 HZ2 0.00 0.11 -0.41 -0.04 7.44 7.10 3gk8H1 TRP 161 HZ3 -0.04 0.03 -0.27 -0.04 7.13 6.81 3gk8H1 TRP 161 HH2 -0.03 0.04 -0.45 -0.04 7.19 6.70 3gk8H1 ASN 162 H 0.18 0.82 0.31 -0.55 8.53 9.30 3gk8H1 ASN 162 HA 0.10 0.07 0.33 -0.75 4.76 4.50 3gk8H1 ASN 162 HB2 0.13 0.02 -0.16 -0.04 2.88 2.83 3gk8H1 ASN 162 HB3 0.08 0.03 0.21 -0.04 2.79 3.07 3gk8H1 ASN 162 HD21 0.12 0.51 0.16 -0.04 7.03 7.78 3gk8H1 ASN 162 HD22 0.09 -0.04 -0.02 -0.04 7.74 7.73 3gk8H1 SER 163 H 0.02 0.12 -0.31 -0.55 8.46 7.74 3gk8H1 SER 163 HA -0.01 0.02 0.16 -0.75 4.49 3.91 3gk8H1 SER 163 HB2 0.02 0.22 -0.11 -0.04 3.95 4.04 3gk8H1 SER 163 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 3gk8H1 GLY 164 H 0.06 0.27 -0.63 -0.55 8.43 7.58 3gk8H1 GLY 164 HA2 0.05 -0.04 0.26 -0.51 4.01 3.77 3gk8H1 GLY 164 HA3 0.02 0.19 0.69 -0.51 4.01 4.40 3gk8H1 SER 165 H 0.05 0.49 -0.25 -0.55 8.46 8.20 3gk8H1 SER 165 HA 0.03 0.06 0.40 -0.75 4.49 4.23 3gk8H1 SER 165 HB2 0.03 -0.06 0.11 -0.04 3.95 3.99 3gk8H1 SER 165 HB3 0.03 0.01 0.07 -0.04 3.93 4.00 3gk8H1 LEU 166 H 0.10 0.35 -0.35 -0.55 8.37 7.92 3gk8H1 LEU 166 HA 0.02 0.09 0.82 -0.75 4.35 4.53 3gk8H1 LEU 166 HB2 0.11 -0.03 -0.15 -0.04 1.64 1.53 3gk8H1 LEU 166 HB3 0.14 -0.07 0.02 -0.04 1.64 1.69 3gk8H1 LEU 166 HG -0.01 0.03 -0.04 -0.04 1.64 1.59 3gk8H1 LEU 166 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.71 3gk8H1 LEU 166 HD23 -0.13 -0.03 -0.14 -0.04 0.89 0.56 3gk8H1 SER 167 H -0.00 0.05 0.08 -0.55 8.46 8.04 3gk8H1 SER 167 HA 0.04 0.17 0.91 -0.75 4.49 4.86 3gk8H1 SER 167 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.91 3gk8H1 SER 167 HB3 0.02 0.13 -0.07 -0.04 3.93 3.97 3gk8H1 SER 168 H -0.04 -0.02 0.15 -0.55 8.46 8.01 3gk8H1 SER 168 HA -0.07 0.10 0.62 -0.75 4.49 4.38 3gk8H1 SER 168 HB2 -0.05 0.02 0.11 -0.04 3.95 3.98 3gk8H1 SER 168 HB3 -0.05 0.01 0.10 -0.04 3.93 3.95 3gk8H1 GLY 169 H -0.11 0.12 0.20 -0.55 8.43 8.08 3gk8H1 GLY 169 HA2 -0.15 0.01 0.34 -0.51 4.01 3.69 3gk8H1 GLY 169 HA3 -0.13 0.13 0.43 -0.51 4.01 3.93 3gk8H1 VAL 170 H -0.23 0.14 -0.29 -0.55 8.24 7.31 3gk8H1 VAL 170 HA -0.24 0.29 0.92 -0.75 4.13 4.36 3gk8H1 VAL 170 HB -0.08 0.08 0.04 -0.04 2.12 2.13 3gk8H1 VAL 170 HG13 0.16 -0.02 -0.17 -0.04 0.97 0.89 3gk8H1 VAL 170 HG23 -0.15 0.04 -0.29 -0.04 0.95 0.50 3gk8H1 HIS 171 H 0.00 0.62 0.26 -0.55 8.41 8.74 3gk8H1 HIS 171 HA -0.22 0.14 0.80 -0.75 4.63 4.59 3gk8H1 HIS 171 HB2 0.01 -0.05 0.13 -0.04 3.26 3.31 3gk8H1 HIS 171 HB3 -0.58 0.00 -0.00 -0.04 3.20 2.58 3gk8H1 HIS 171 HD2 -0.00 0.01 -0.21 -0.04 6.97 6.71 3gk8H1 HIS 171 HE1 -0.04 -0.03 -0.03 -0.04 7.75 7.61 3gk8H1 THR 172 H -0.18 0.25 0.10 -0.55 8.28 7.91 3gk8H1 THR 172 HA 0.09 0.20 1.14 -0.75 4.39 5.06 3gk8H1 THR 172 HB -0.01 -0.02 0.14 -0.04 4.32 4.39 3gk8H1 THR 172 HG23 0.05 0.02 -0.13 -0.04 1.22 1.11 3gk8H1 PHE 173 H 0.38 0.52 0.30 -0.55 8.34 8.99 3gk8H1 PHE 173 HA 0.06 0.17 0.84 -0.75 4.62 4.95 3gk8H1 PHE 173 HB2 0.07 -0.05 0.12 -0.04 3.15 3.25 3gk8H1 PHE 173 HB3 0.05 0.06 0.08 -0.04 3.06 3.21 3gk8H1 PHE 173 HD2 0.06 0.13 -0.03 -0.04 7.28 7.40 3gk8H1 PHE 173 HE2 0.04 -0.01 -0.06 -0.04 7.38 7.30 3gk8H1 PHE 173 HZ -0.04 -0.02 -0.07 -0.04 7.32 7.15 3gk8H1 PRO 174 HA 0.10 -0.02 0.44 -0.51 4.44 4.45 3gk8H1 PRO 174 HB2 0.11 0.01 0.06 -0.04 2.28 2.42 3gk8H1 PRO 174 HB3 0.09 0.02 0.11 -0.04 2.02 2.20 3gk8H1 PRO 174 HG2 0.09 0.02 0.11 -0.04 2.03 2.21 3gk8H1 PRO 174 HG3 0.07 0.05 0.13 -0.04 2.03 2.23 3gk8H1 PRO 174 HD2 0.24 0.07 0.21 -0.04 3.68 4.17 3gk8H1 PRO 174 HD3 0.11 0.18 0.29 -0.04 3.65 4.18 3gk8H1 ALA 175 H 0.12 0.02 0.19 -0.55 8.40 8.18 3gk8H1 ALA 175 HA 0.16 0.26 0.63 -0.75 4.34 4.63 3gk8H1 ALA 175 HB3 0.21 -0.03 -0.03 -0.04 1.41 1.52 3gk8H1 VAL 176 H 0.10 0.59 0.41 -0.55 8.24 8.80 3gk8H1 VAL 176 HA 0.08 0.11 0.96 -0.75 4.13 4.54 3gk8H1 VAL 176 HB 0.02 -0.07 0.09 -0.04 2.12 2.12 3gk8H1 VAL 176 HG13 0.05 0.03 -0.07 -0.04 0.97 0.94 3gk8H1 VAL 176 HG23 0.01 0.09 0.10 -0.04 0.95 1.11 3gk8H1 LEU 177 H -0.03 0.09 0.11 -0.55 8.37 8.00 3gk8H1 LEU 177 HA -0.53 0.02 0.28 -0.75 4.35 3.36 3gk8H1 LEU 177 HB2 -0.11 0.05 0.16 -0.04 1.64 1.70 3gk8H1 LEU 177 HB3 -0.12 0.05 0.07 -0.04 1.64 1.60 3gk8H1 LEU 177 HG -0.17 -0.04 0.13 -0.04 1.64 1.52 3gk8H1 LEU 177 HD13 -0.68 -0.00 0.01 -0.04 0.93 0.22 3gk8H1 LEU 177 HD23 -0.09 0.04 0.05 -0.04 0.89 0.85 3gk8H1 ALA 178 H -0.20 -0.07 0.15 -0.55 8.40 7.73 3gk8H1 ALA 178 HA -0.09 0.03 0.28 -0.75 4.34 3.81 3gk8H1 ALA 178 HB3 -0.07 0.04 0.22 -0.04 1.41 1.57 3gk8H1 ASP 179 H -0.17 -0.04 0.12 -0.55 8.40 7.76 3gk8H1 ASP 179 HA -0.16 -0.03 0.41 -0.75 4.63 4.10 3gk8H1 ASP 179 HB2 -0.08 0.39 -0.05 -0.04 2.71 2.93 3gk8H1 ASP 179 HB3 -0.08 0.06 0.06 -0.04 2.70 2.69 3gk8H1 LEU 180 H -0.12 0.36 -0.94 -0.55 8.37 7.12 3gk8H1 LEU 180 HA -0.05 0.30 0.57 -0.75 4.35 4.43 3gk8H1 LEU 180 HB2 -0.03 -0.04 0.14 -0.04 1.64 1.66 3gk8H1 LEU 180 HB3 -0.01 -0.41 -0.23 -0.04 1.64 0.95 3gk8H1 LEU 180 HG -0.04 -0.10 -0.35 -0.04 1.64 1.11 3gk8H1 LEU 180 HD13 0.02 0.17 0.04 -0.04 0.93 1.12 3gk8H1 LEU 180 HD23 -0.02 0.27 -0.13 -0.04 0.89 0.98 3gk8H1 TYR 181 H -0.26 0.09 -0.08 -0.55 8.29 7.49 3gk8H1 TYR 181 HA -0.20 0.12 0.23 -0.75 4.56 3.95 3gk8H1 TYR 181 HB2 -1.44 0.10 -0.18 -0.04 3.06 1.50 3gk8H1 TYR 181 HB3 -0.66 -0.02 -0.20 -0.04 2.98 2.05 3gk8H1 TYR 181 HD2 -0.01 0.11 -0.20 -0.04 7.15 7.01 3gk8H1 TYR 181 HE2 0.09 0.02 -0.08 -0.04 6.85 6.85 3gk8H1 THR 182 H 0.00 0.47 0.33 -0.55 8.28 8.53 3gk8H1 THR 182 HA 0.10 0.31 1.23 -0.75 4.39 5.28 3gk8H1 THR 182 HB 0.02 -0.03 0.14 -0.04 4.32 4.41 3gk8H1 THR 182 HG23 0.00 0.00 0.14 -0.04 1.22 1.32 3gk8H1 LEU 183 H 0.19 0.76 0.46 -0.55 8.37 9.23 3gk8H1 LEU 183 HA 0.13 0.16 0.70 -0.75 4.35 4.58 3gk8H1 LEU 183 HB2 0.17 0.27 0.11 -0.04 1.64 2.15 3gk8H1 LEU 183 HB3 0.20 -0.12 -0.14 -0.04 1.64 1.53 3gk8H1 LEU 183 HG 0.17 -0.05 -0.10 -0.04 1.64 1.62 3gk8H1 LEU 183 HD13 0.08 0.01 -0.38 -0.04 0.93 0.60 3gk8H1 LEU 183 HD23 0.11 0.01 -0.07 -0.04 0.89 0.90 3gk8H1 SER 184 H 0.20 0.30 0.27 -0.55 8.46 8.68 3gk8H1 SER 184 HA 0.13 0.27 1.01 -0.75 4.49 5.14 3gk8H1 SER 184 HB2 0.13 0.03 0.13 -0.04 3.95 4.19 3gk8H1 SER 184 HB3 0.08 -0.01 -0.08 -0.04 3.93 3.89 3gk8H1 SER 185 H 0.24 0.50 0.43 -0.55 8.46 9.08 3gk8H1 SER 185 HA 0.38 0.30 1.05 -0.75 4.49 5.48 3gk8H1 SER 185 HB2 0.19 0.00 -0.07 -0.04 3.95 4.03 3gk8H1 SER 185 HB3 0.24 -0.06 -0.01 -0.04 3.93 4.06 3gk8H1 SER 186 H 0.31 0.60 0.41 -0.55 8.46 9.24 3gk8H1 SER 186 HA 0.13 0.30 1.17 -0.75 4.49 5.33 3gk8H1 SER 186 HB2 0.06 0.07 0.09 -0.04 3.95 4.12 3gk8H1 SER 186 HB3 0.21 -0.06 -0.02 -0.04 3.93 4.02 3gk8H1 VAL 187 H -0.38 0.62 0.31 -0.55 8.24 8.24 3gk8H1 VAL 187 HA -0.44 0.28 0.84 -0.75 4.13 4.06 3gk8H1 VAL 187 HB -2.13 -0.02 -0.18 -0.04 2.12 -0.26 3gk8H1 VAL 187 HG13 -1.26 -0.02 -0.12 -0.04 0.97 -0.46 3gk8H1 VAL 187 HG23 -0.56 0.01 -0.22 -0.04 0.95 0.14 3gk8H1 THR 188 H -0.24 0.49 0.19 -0.55 8.28 8.17 3gk8H1 THR 188 HA -0.19 0.31 1.23 -0.75 4.39 5.00 3gk8H1 THR 188 HB -0.08 -0.04 0.13 -0.04 4.32 4.29 3gk8H1 THR 188 HG23 -0.06 -0.02 -0.25 -0.04 1.22 0.86 3gk8H1 VAL 189 H -0.14 0.55 0.26 -0.55 8.24 8.36 3gk8H1 VAL 189 HA -0.07 0.19 0.92 -0.75 4.13 4.41 3gk8H1 VAL 189 HB -0.02 -0.09 0.11 -0.04 2.12 2.08 3gk8H1 VAL 189 HG13 -0.13 0.01 -0.24 -0.04 0.97 0.56 3gk8H1 VAL 189 HG23 -0.05 0.04 -0.21 -0.04 0.95 0.69 3gk8H1 THR 190 H -0.01 0.14 0.16 -0.55 8.28 8.02 3gk8H1 THR 190 HA 0.01 0.19 0.66 -0.75 4.39 4.49 3gk8H1 THR 190 HB 0.02 -0.04 0.18 -0.04 4.32 4.44 3gk8H1 THR 190 HG23 0.02 -0.03 0.03 -0.04 1.22 1.20 3gk8H1 SER 191 H 0.03 0.54 0.14 -0.55 8.46 8.63 3gk8H1 SER 191 HA 0.10 0.06 0.26 -0.75 4.49 4.15 3gk8H1 SER 191 HB2 0.04 -0.05 -0.02 -0.04 3.95 3.87 3gk8H1 SER 191 HB3 0.06 0.10 -0.11 -0.04 3.93 3.94 3gk8H1 SER 192 H 0.04 0.05 -0.21 -0.55 8.46 7.80 3gk8H1 SER 192 HA 0.04 0.17 0.47 -0.75 4.49 4.41 3gk8H1 SER 192 HB2 0.02 0.01 0.08 -0.04 3.95 4.01 3gk8H1 SER 192 HB3 0.02 0.00 0.07 -0.04 3.93 3.98 3gk8H1 THR 193 H 0.08 0.58 -0.33 -0.55 8.28 8.06 3gk8H1 THR 193 HA 0.05 0.12 0.65 -0.75 4.39 4.46 3gk8H1 THR 193 HB 0.06 -0.02 0.15 -0.04 4.32 4.47 3gk8H1 THR 193 HG23 0.03 -0.03 -0.00 -0.04 1.22 1.18 3gk8H1 TRP 194 H 0.21 0.51 -0.23 -0.55 7.97 7.92 3gk8H1 TRP 194 HA 0.00 0.09 0.75 -0.75 4.62 4.71 3gk8H1 TRP 194 HB2 -0.02 -0.00 -0.20 -0.04 3.23 2.97 3gk8H1 TRP 194 HB3 -0.01 0.03 -0.03 -0.04 3.23 3.17 3gk8H1 TRP 194 HD1 0.02 0.10 -0.10 -0.04 7.22 7.19 3gk8H1 TRP 194 HE1 0.05 0.23 0.07 -0.04 10.20 10.50 3gk8H1 TRP 194 HE3 -0.00 -0.02 -0.18 -0.04 7.59 7.35 3gk8H1 TRP 194 HZ2 0.04 -0.04 -0.54 -0.04 7.44 6.86 3gk8H1 TRP 194 HZ3 0.01 0.13 -0.25 -0.04 7.13 6.99 3gk8H1 TRP 194 HH2 0.02 -0.05 -0.22 -0.04 7.19 6.91 3gk8H1 PRO 195 HA -1.22 0.08 0.18 -0.51 4.44 2.98 3gk8H1 PRO 195 HB2 -0.56 0.00 0.11 -0.04 2.28 1.78 3gk8H1 PRO 195 HB3 -1.65 0.05 0.08 -0.04 2.02 0.46 3gk8H1 PRO 195 HG2 -0.38 -0.00 -0.08 -0.04 2.03 1.53 3gk8H1 PRO 195 HG3 -0.56 -0.00 0.06 -0.04 2.03 1.49 3gk8H1 PRO 195 HD2 -0.33 0.09 0.30 -0.04 3.68 3.70 3gk8H1 PRO 195 HD3 -0.88 0.25 0.16 -0.04 3.65 3.14 3gk8H1 ALA 196 H -0.12 0.13 -0.44 -0.55 8.40 7.42 3gk8H1 ALA 196 HA -0.08 0.00 0.33 -0.75 4.34 3.84 3gk8H1 ALA 196 HB3 -0.02 -0.00 0.00 -0.04 1.41 1.35 3gk8H1 GLU 197 H 0.05 0.86 0.02 -0.55 8.60 8.99 3gk8H1 GLU 197 HA 0.04 0.04 0.86 -0.75 4.29 4.48 3gk8H1 GLU 197 HB2 0.08 0.10 0.24 -0.04 2.09 2.48 3gk8H1 GLU 197 HB3 0.06 -0.02 0.06 -0.04 1.99 2.05 3gk8H1 GLU 197 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.30 3gk8H1 GLU 197 HG3 0.03 -0.08 -0.17 -0.04 2.34 2.08 3gk8H1 SER 198 H 0.06 0.13 0.07 -0.55 8.46 8.18 3gk8H1 SER 198 HA 0.20 0.07 0.24 -0.75 4.49 4.25 3gk8H1 SER 198 HB2 0.12 -0.05 -0.00 -0.04 3.95 3.99 3gk8H1 SER 198 HB3 0.07 0.07 0.10 -0.04 3.93 4.13 3gk8H1 ILE 199 H 0.31 0.27 0.19 -0.55 8.25 8.47 3gk8H1 ILE 199 HA 0.20 0.08 0.77 -0.75 4.18 4.48 3gk8H1 ILE 199 HB 0.14 0.01 0.09 -0.04 1.89 2.09 3gk8H1 ILE 199 HG12 0.10 0.01 -0.04 -0.04 1.49 1.51 3gk8H1 ILE 199 HG13 0.27 0.25 -0.45 -0.04 1.21 1.24 3gk8H1 ILE 199 HG23 0.12 -0.02 -0.16 -0.04 0.93 0.83 3gk8H1 ILE 199 HD13 -0.14 -0.03 -0.13 -0.04 0.88 0.54 3gk8H1 THR 200 H 0.25 0.15 0.15 -0.55 8.28 8.28 3gk8H1 THR 200 HA 0.16 0.31 0.94 -0.75 4.39 5.04 3gk8H1 THR 200 HB 0.07 -0.12 -0.04 -0.04 4.32 4.19 3gk8H1 THR 200 HG23 0.01 0.02 -0.63 -0.04 1.22 0.58 3gk8H1 CYS 201 H -0.12 0.58 0.23 -0.55 8.50 8.64 3gk8H1 CYS 201 HA -0.71 0.17 1.09 -0.75 4.58 4.38 3gk8H1 CYS 201 HB2 -0.91 0.05 -0.03 -0.04 2.97 2.03 3gk8H1 CYS 201 HB3 -2.17 -0.01 -0.03 -0.04 2.97 0.72 3gk8H1 ASN 202 H -0.35 0.70 0.31 -0.55 8.53 8.64 3gk8H1 ASN 202 HA -0.13 0.22 0.90 -0.75 4.76 4.99 3gk8H1 ASN 202 HB2 -0.12 -0.08 0.06 -0.04 2.88 2.70 3gk8H1 ASN 202 HB3 -0.08 0.06 -0.08 -0.04 2.79 2.65 3gk8H1 ASN 202 HD21 -0.02 -0.04 -0.21 -0.04 7.03 6.72 3gk8H1 ASN 202 HD22 -0.05 0.10 -0.17 -0.04 7.74 7.58 3gk8H1 VAL 203 H -0.13 0.67 0.30 -0.55 8.24 8.53 3gk8H1 VAL 203 HA -0.16 0.36 1.16 -0.75 4.13 4.74 3gk8H1 VAL 203 HB -0.14 -0.03 0.10 -0.04 2.12 2.01 3gk8H1 VAL 203 HG13 -0.18 0.01 -0.23 -0.04 0.97 0.53 3gk8H1 VAL 203 HG23 -0.20 -0.01 -0.22 -0.04 0.95 0.48 3gk8H1 ALA 204 H -0.11 0.69 0.36 -0.55 8.40 8.78 3gk8H1 ALA 204 HA -0.06 0.27 1.10 -0.75 4.34 4.90 3gk8H1 ALA 204 HB3 -0.06 -0.02 -0.03 -0.04 1.41 1.26 3gk8H1 HIS 205 H 0.00 0.79 0.19 -0.55 8.41 8.85 3gk8H1 HIS 205 HA -0.16 0.29 1.00 -0.75 4.63 5.00 3gk8H1 HIS 205 HB2 -0.19 0.03 -0.10 -0.04 3.26 2.95 3gk8H1 HIS 205 HB3 -0.09 -0.08 0.15 -0.04 3.20 3.14 3gk8H1 HIS 205 HD2 -0.18 0.30 -0.06 -0.04 6.97 6.98 3gk8H1 HIS 205 HE1 0.09 0.16 -0.22 -0.04 7.75 7.73 3gk8H1 PRO 206 HA -0.11 0.04 0.39 -0.51 4.44 4.25 3gk8H1 PRO 206 HB2 -0.14 0.04 0.10 -0.04 2.28 2.23 3gk8H1 PRO 206 HB3 -0.09 0.03 0.04 -0.04 2.02 1.95 3gk8H1 PRO 206 HG2 -0.07 0.05 -0.01 -0.04 2.03 1.96 3gk8H1 PRO 206 HG3 -0.07 -0.01 -0.02 -0.04 2.03 1.89 3gk8H1 PRO 206 HD2 -0.09 0.46 0.21 -0.04 3.68 4.21 3gk8H1 PRO 206 HD3 -0.06 0.12 -0.13 -0.04 3.65 3.54 3gk8H1 ALA 207 H -0.44 0.23 -0.13 -0.55 8.40 7.51 3gk8H1 ALA 207 HA -0.17 0.04 0.33 -0.75 4.34 3.77 3gk8H1 ALA 207 HB3 -0.35 0.02 0.01 -0.04 1.41 1.05 3gk8H1 SER 208 H -0.50 0.18 -0.37 -0.55 8.46 7.21 3gk8H1 SER 208 HA -0.02 0.21 0.85 -0.75 4.49 4.77 3gk8H1 SER 208 HB2 0.09 -0.02 0.07 -0.04 3.95 4.05 3gk8H1 SER 208 HB3 0.19 0.00 -0.17 -0.04 3.93 3.91 3gk8H1 SER 209 H -0.12 0.46 -0.11 -0.55 8.46 8.15 3gk8H1 SER 209 HA -0.05 -0.01 0.30 -0.75 4.49 3.98 3gk8H1 SER 209 HB2 -0.02 0.21 0.04 -0.04 3.95 4.15 3gk8H1 SER 209 HB3 -0.02 -0.09 0.19 -0.04 3.93 3.97 3gk8H1 THR 210 H -0.00 0.19 -0.24 -0.55 8.28 7.68 3gk8H1 THR 210 HA -0.01 0.24 1.02 -0.75 4.39 4.89 3gk8H1 THR 210 HB 0.05 -0.07 -0.01 -0.04 4.32 4.25 3gk8H1 THR 210 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.09 3gk8H1 LYS 211 H -0.02 0.30 0.22 -0.55 8.42 8.38 3gk8H1 LYS 211 HA -0.05 0.31 0.96 -0.75 4.32 4.79 3gk8H1 LYS 211 HB2 -0.03 -0.02 0.01 -0.04 1.87 1.79 3gk8H1 LYS 211 HB3 -0.04 -0.02 -0.02 -0.04 1.79 1.67 3gk8H1 LYS 211 HG2 -0.04 -0.01 -0.09 -0.04 1.46 1.28 3gk8H1 LYS 211 HG3 -0.03 -0.02 -0.58 -0.04 1.46 0.79 3gk8H1 LYS 211 HD2 -0.03 0.01 -0.11 -0.04 1.69 1.52 3gk8H1 LYS 211 HD3 -0.03 -0.03 -0.12 -0.04 1.68 1.46 3gk8H1 LYS 211 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.81 3gk8H1 LYS 211 HE3 -0.04 -0.03 -0.13 -0.04 2.99 2.76 3gk8H1 VAL 212 H -0.07 0.64 0.30 -0.55 8.24 8.55 3gk8H1 VAL 212 HA -0.04 0.16 0.89 -0.75 4.13 4.38 3gk8H1 VAL 212 HB -0.09 -0.04 0.07 -0.04 2.12 2.02 3gk8H1 VAL 212 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.75 3gk8H1 VAL 212 HG23 -0.06 0.02 -0.24 -0.04 0.95 0.63 3gk8H1 ASP 213 H -0.03 0.23 0.06 -0.55 8.40 8.11 3gk8H1 ASP 213 HA -0.08 0.36 1.07 -0.75 4.63 5.23 3gk8H1 ASP 213 HB2 -0.02 0.00 0.17 -0.04 2.71 2.83 3gk8H1 ASP 213 HB3 -0.02 -0.02 -0.05 -0.04 2.70 2.56 3gk8H1 LYS 214 H -0.08 0.49 0.13 -0.55 8.42 8.40 3gk8H1 LYS 214 HA 0.01 0.12 0.84 -0.75 4.32 4.54 3gk8H1 LYS 214 HB2 -0.04 -0.01 -0.05 -0.04 1.87 1.73 3gk8H1 LYS 214 HB3 -0.03 -0.07 0.06 -0.04 1.79 1.71 3gk8H1 LYS 214 HG2 0.04 -0.01 -0.08 -0.04 1.46 1.37 3gk8H1 LYS 214 HG3 0.06 0.16 -0.12 -0.04 1.46 1.51 3gk8H1 LYS 214 HD2 0.06 0.01 0.08 -0.04 1.69 1.79 3gk8H1 LYS 214 HD3 0.03 -0.04 0.09 -0.04 1.68 1.73 3gk8H1 LYS 214 HE2 -0.02 -0.10 -0.03 -0.04 2.99 2.80 3gk8H1 LYS 214 HE3 0.02 0.29 0.11 -0.04 2.99 3.36 3gk8H1 LYS 215 H 0.05 0.17 0.21 -0.55 8.42 8.31 3gk8H1 LYS 215 HA 0.13 0.05 0.69 -0.75 4.32 4.43 3gk8H1 LYS 215 HB2 0.07 -0.02 0.05 -0.04 1.87 1.94 3gk8H1 LYS 215 HB3 0.08 -0.01 0.10 -0.04 1.79 1.93 3gk8H1 LYS 215 HG2 0.15 0.08 -0.29 -0.04 1.46 1.36 3gk8H1 LYS 215 HG3 0.15 -0.02 -0.02 -0.04 1.46 1.53 3gk8H1 LYS 215 HD2 0.07 -0.04 -0.04 -0.04 1.69 1.64 3gk8H1 LYS 215 HD3 0.06 -0.01 -0.04 -0.04 1.68 1.66 3gk8H1 LYS 215 HE2 0.07 0.06 -0.04 -0.04 2.99 3.03 3gk8H1 LYS 215 HE3 0.10 -0.07 -0.01 -0.04 2.99 2.97 3gk8H1 ILE 216 H 0.25 0.67 0.40 -0.55 8.25 9.02 3gk8H1 ILE 216 HA 0.21 0.08 0.74 -0.75 4.18 4.46 3gk8H1 ILE 216 HB 0.27 -0.02 0.18 -0.04 1.89 2.28 3gk8H1 ILE 216 HG12 0.32 0.09 0.03 -0.04 1.49 1.89 3gk8H1 ILE 216 HG13 0.32 -0.06 -0.04 -0.04 1.21 1.39 3gk8H1 ILE 216 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.80 3gk8H1 ILE 216 HD13 0.19 -0.01 -0.10 -0.04 0.88 0.92 3gk8H1 GLU 217 H 0.24 0.20 0.13 -0.55 8.60 8.62 3gk8H1 GLU 217 HA 0.25 0.23 1.03 -0.75 4.29 5.05 3gk8H1 GLU 217 HB2 0.11 -0.02 0.02 -0.04 2.09 2.16 3gk8H1 GLU 217 HB3 0.05 0.07 0.07 -0.04 1.99 2.14 3gk8H1 GLU 217 HG2 0.08 0.05 -0.13 -0.04 2.34 2.30 3gk8H1 GLU 217 HG3 0.13 -0.09 -0.52 -0.04 2.34 1.83 3gk8H1 PRO 218 HA 0.22 0.06 0.47 -0.51 4.44 4.68 3gk8H1 PRO 218 HB2 -0.07 -0.02 0.03 -0.04 2.28 2.19 3gk8H1 PRO 218 HB3 -0.07 -0.04 0.14 -0.04 2.02 2.00 3gk8H1 PRO 218 HG2 -0.37 0.03 0.08 -0.04 2.03 1.73 3gk8H1 PRO 218 HG3 -0.79 0.15 0.04 -0.04 2.03 1.39 3gk8H1 PRO 218 HD2 -0.13 0.07 0.20 -0.04 3.68 3.79 3gk8H1 PRO 218 HD3 -0.32 0.17 0.23 -0.04 3.65 3.69 3gk8H1 ARG 219 H 0.12 0.09 0.29 -0.55 8.46 8.40 3gk8H1 ARG 219 HA 0.05 0.15 0.74 -0.75 4.34 4.54 3gk8H1 ARG 219 HB2 0.06 0.00 0.09 -0.04 1.90 2.01 3gk8H1 ARG 219 HB3 0.09 0.13 -0.10 -0.04 1.80 1.89 3gk8H1 ARG 219 HG2 0.10 0.04 -0.06 -0.04 1.67 1.71 3gk8H1 ARG 219 HG3 0.13 -0.08 0.02 -0.04 1.67 1.70 3gk8H1 ARG 219 HD2 0.07 -0.03 -0.18 -0.04 3.22 3.04 3gk8H1 ARG 219 HD3 0.06 -0.01 -0.39 -0.04 3.22 2.83 3gk8H1 GLY 220 H 0.03 0.17 0.07 -0.55 8.43 8.15 3gk8H1 GLY 220 HA2 0.03 0.20 0.74 -0.51 4.01 4.47 3gk8H1 GLY 220 HA3 0.02 0.10 0.20 -0.51 4.01 3.82