============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 9 1.000 39.192 27.846 156.791 -99.200 -91.000 HIS 26 0.900 54.983 55.880 141.321 -99.200 -91.000 PHE 28 1.000 51.112 49.500 146.167 -99.200 -91.000 TYR 40 0.840 25.940 32.854 157.599 -99.200 -91.000 PHE 47 1.000 41.673 44.826 152.222 -99.200 -91.000 TRP 58 1.040 41.901 52.149 147.913 -99.200 -91.000 TRP6 58 1.020 43.064 50.757 149.480 -99.200 -91.000 PHE 65 1.000 44.359 44.764 149.033 -99.200 -91.000 PHE 69 1.000 38.156 32.936 155.853 -99.200 -91.000 TYR 72 0.840 34.519 24.694 147.578 -99.200 -91.000 HIS 75 0.900 26.291 19.910 145.592 -99.200 -91.000 HIS 79 0.900 34.494 17.909 143.824 -99.200 -91.000 PHE 81 1.000 44.695 23.630 146.884 -99.200 -91.000 PHE 82 1.000 40.579 27.739 146.655 -99.200 -91.000 TYR 90 0.840 45.355 28.979 149.616 -99.200 -91.000 PHE 98 1.000 45.092 45.713 135.859 -99.200 -91.000 TYR 104 0.840 48.304 45.458 139.597 -99.200 -91.000 PHE 112 1.000 43.426 29.119 160.075 -99.200 -91.000 PHE 128 1.000 49.923 48.490 135.527 -99.200 -91.000 HIS 137 0.900 44.659 56.383 141.228 -99.200 -91.000 TYR 141 0.840 35.871 52.587 146.694 -99.200 -91.000 TYR 143 0.840 36.033 43.695 142.031 -99.200 -91.000 HIS 146 0.900 34.364 40.003 138.105 -99.200 -91.000 TYR 149 0.840 33.526 28.720 134.914 -99.200 -91.000 PHE 163 1.000 39.920 35.238 138.421 -99.200 -91.000 HIS 167 0.900 39.430 46.075 137.527 -99.200 -91.000 HIS 179 0.900 42.501 38.981 137.873 -99.200 -91.000 TYR 180 0.840 45.732 33.083 131.943 -99.200 -91.000 HIS 197 0.900 35.444 23.666 142.201 -99.200 -91.000 TYR 198 0.840 30.218 28.549 138.512 -99.200 -91.000 HIS 201 0.900 35.695 35.016 144.346 -99.200 -91.000 HIS 215 0.900 38.813 54.441 154.245 -99.200 -91.000 PHE 221 1.000 27.386 38.056 151.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gj2B1 SER 0 HA -0.01 -0.02 0.17 -0.75 4.49 3.88 3gj2B1 SER 0 HB2 -0.01 0.01 0.01 -0.04 3.95 3.92 3gj2B1 SER 0 HB3 -0.01 -0.06 -0.01 -0.04 3.93 3.80 3gj2B1 MET 1 H -0.04 0.10 0.07 -0.55 8.47 8.06 3gj2B1 MET 1 HA -0.05 0.19 0.87 -0.75 4.52 4.78 3gj2B1 MET 1 HB2 -0.08 0.06 -0.04 -0.04 2.15 2.05 3gj2B1 MET 1 HB3 -0.09 0.01 0.02 -0.04 2.03 1.93 3gj2B1 MET 1 HG2 -0.05 -0.02 -0.15 -0.04 2.63 2.37 3gj2B1 MET 1 HG3 -0.09 -0.13 -0.37 -0.04 2.56 1.93 3gj2B1 MET 1 HE3 -0.03 -0.01 -0.09 -0.04 2.10 1.93 3gj2B1 SER 2 H -0.04 0.27 0.07 -0.55 8.46 8.22 3gj2B1 SER 2 HA -0.04 0.17 0.41 -0.75 4.49 4.28 3gj2B1 SER 2 HB2 -0.05 0.05 0.16 -0.04 3.95 4.08 3gj2B1 SER 2 HB3 -0.07 0.18 -0.06 -0.04 3.93 3.94 3gj2B1 LYS 3 H -0.02 0.24 0.14 -0.55 8.42 8.22 3gj2B1 LYS 3 HA -0.02 0.12 0.47 -0.75 4.32 4.14 3gj2B1 LYS 3 HB2 -0.02 0.05 0.12 -0.04 1.87 1.98 3gj2B1 LYS 3 HB3 -0.03 0.02 -0.00 -0.04 1.79 1.74 3gj2B1 GLY 4 H -0.01 0.12 -0.08 -0.55 8.43 7.92 3gj2B1 GLY 4 HA2 0.04 0.04 0.31 -0.51 4.01 3.89 3gj2B1 GLY 4 HA3 0.05 0.35 0.28 -0.51 4.01 4.18 3gj2B1 GLU 5 H 0.01 0.09 -0.49 -0.55 8.60 7.67 3gj2B1 GLU 5 HA 0.08 0.04 0.27 -0.75 4.29 3.92 3gj2B1 GLU 5 HB2 -0.05 -0.04 0.03 -0.04 2.09 2.00 3gj2B1 GLU 5 HB3 -0.01 0.21 0.10 -0.04 1.99 2.24 3gj2B1 GLU 5 HG2 0.03 0.05 -0.25 -0.04 2.34 2.12 3gj2B1 GLU 5 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.31 3gj2B1 GLU 6 H 0.03 0.30 -0.52 -0.55 8.60 7.86 3gj2B1 GLU 6 HA 0.04 0.02 0.37 -0.75 4.29 3.96 3gj2B1 GLU 6 HB2 -0.02 0.18 0.07 -0.04 2.09 2.28 3gj2B1 GLU 6 HB3 -0.01 -0.08 0.10 -0.04 1.99 1.96 3gj2B1 GLU 6 HG2 0.00 0.02 0.03 -0.04 2.34 2.35 3gj2B1 GLU 6 HG3 -0.00 0.08 0.14 -0.04 2.34 2.51 3gj2B1 LEU 7 H 0.05 0.50 -0.35 -0.55 8.37 8.03 3gj2B1 LEU 7 HA -0.18 0.07 0.62 -0.75 4.35 4.11 3gj2B1 LEU 7 HB2 -0.29 0.15 0.06 -0.04 1.64 1.52 3gj2B1 LEU 7 HB3 -0.73 -0.04 0.13 -0.04 1.64 0.95 3gj2B1 LEU 7 HG -0.16 0.06 -0.01 -0.04 1.64 1.49 3gj2B1 LEU 7 HD13 -0.34 -0.01 -0.06 -0.04 0.93 0.48 3gj2B1 LEU 7 HD23 -0.32 -0.01 -0.02 -0.04 0.89 0.50 3gj2B1 PHE 8 H 0.20 0.41 -0.45 -0.55 8.34 7.95 3gj2B1 PHE 8 HA 0.12 0.22 0.84 -0.75 4.62 5.04 3gj2B1 PHE 8 HB2 0.01 0.12 0.07 -0.04 3.15 3.32 3gj2B1 PHE 8 HB3 0.04 -0.12 0.17 -0.04 3.06 3.12 3gj2B1 PHE 8 HD2 -0.16 0.03 -0.06 -0.04 7.28 7.05 3gj2B1 PHE 8 HE2 -0.50 -0.02 -0.13 -0.04 7.38 6.68 3gj2B1 PHE 8 HZ -0.01 -0.06 -0.14 -0.04 7.32 7.06 3gj2B1 THR 9 H 0.07 0.27 -0.16 -0.55 8.28 7.91 3gj2B1 THR 9 HA 0.09 0.05 0.29 -0.75 4.39 4.07 3gj2B1 THR 9 HB 0.04 -0.05 0.08 -0.04 4.32 4.34 3gj2B1 THR 9 HG23 0.04 0.01 0.06 -0.04 1.22 1.29 3gj2B1 GLY 10 H 0.08 0.11 -0.40 -0.55 8.43 7.68 3gj2B1 GLY 10 HA2 0.09 0.17 0.88 -0.51 4.01 4.64 3gj2B1 GLY 10 HA3 0.06 0.01 0.27 -0.51 4.01 3.84 3gj2B1 VAL 11 H 0.07 0.07 0.16 -0.55 8.24 7.99 3gj2B1 VAL 11 HA 0.10 0.19 0.57 -0.75 4.13 4.23 3gj2B1 VAL 11 HB 0.04 -0.03 0.17 -0.04 2.12 2.25 3gj2B1 VAL 11 HG13 -0.00 -0.00 -0.17 -0.04 0.97 0.75 3gj2B1 VAL 11 HG23 0.06 -0.01 0.01 -0.04 0.95 0.96 3gj2B1 VAL 12 H 0.09 0.60 0.46 -0.55 8.24 8.85 3gj2B1 VAL 12 HA 0.09 0.21 0.99 -0.75 4.13 4.67 3gj2B1 VAL 12 HB 0.51 -0.10 0.22 -0.04 2.12 2.71 3gj2B1 VAL 12 HG13 0.20 0.06 0.05 -0.04 0.97 1.23 3gj2B1 VAL 12 HG23 0.09 0.05 -0.05 -0.04 0.95 1.00 3gj2B1 PRO 13 HA -0.05 0.17 0.85 -0.51 4.44 4.90 3gj2B1 PRO 13 HB2 -0.00 -0.05 0.02 -0.04 2.28 2.21 3gj2B1 PRO 13 HB3 -0.03 0.03 0.18 -0.04 2.02 2.16 3gj2B1 PRO 13 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 3gj2B1 PRO 13 HG3 0.00 0.01 0.09 -0.04 2.03 2.08 3gj2B1 PRO 13 HD2 0.07 0.30 0.33 -0.04 3.68 4.33 3gj2B1 PRO 13 HD3 0.05 0.18 0.30 -0.04 3.65 4.13 3gj2B1 ILE 14 H -0.09 0.60 0.39 -0.55 8.25 8.61 3gj2B1 ILE 14 HA -0.02 0.40 1.12 -0.75 4.18 4.93 3gj2B1 ILE 14 HB -0.14 -0.15 -0.23 -0.04 1.89 1.33 3gj2B1 ILE 14 HG12 0.01 0.07 -0.19 -0.04 1.49 1.33 3gj2B1 ILE 14 HG13 -0.22 0.02 -0.43 -0.04 1.21 0.54 3gj2B1 ILE 14 HG23 0.00 0.01 -0.24 -0.04 0.93 0.66 3gj2B1 ILE 14 HD13 -0.64 -0.01 -0.30 -0.04 0.88 -0.11 3gj2B1 LEU 15 H -0.02 0.70 0.41 -0.55 8.37 8.92 3gj2B1 LEU 15 HA -0.05 0.24 0.89 -0.75 4.35 4.68 3gj2B1 LEU 15 HB2 -0.02 -0.01 0.03 -0.04 1.64 1.60 3gj2B1 LEU 15 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.65 3gj2B1 LEU 15 HG 0.01 -0.03 -0.20 -0.04 1.64 1.37 3gj2B1 LEU 15 HD13 -0.02 0.04 0.17 -0.04 0.93 1.08 3gj2B1 LEU 15 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 3gj2B1 VAL 16 H -0.01 0.63 0.38 -0.55 8.24 8.69 3gj2B1 VAL 16 HA 0.10 0.31 1.02 -0.75 4.13 4.81 3gj2B1 VAL 16 HB 0.17 -0.17 0.05 -0.04 2.12 2.13 3gj2B1 VAL 16 HG13 0.34 0.01 -0.12 -0.04 0.97 1.16 3gj2B1 VAL 16 HG23 0.17 0.00 -0.24 -0.04 0.95 0.84 3gj2B1 GLU 17 H 0.11 0.72 0.45 -0.55 8.60 9.33 3gj2B1 GLU 17 HA 0.09 0.23 1.12 -0.75 4.29 4.98 3gj2B1 GLU 17 HB2 0.05 -0.05 0.18 -0.04 2.09 2.23 3gj2B1 GLU 17 HB3 0.05 0.00 0.09 -0.04 1.99 2.08 3gj2B1 GLU 17 HG2 0.04 -0.06 -0.34 -0.04 2.34 1.94 3gj2B1 GLU 17 HG3 0.03 -0.01 -0.04 -0.04 2.34 2.28 3gj2B1 LEU 18 H 0.12 0.64 0.42 -0.55 8.37 9.00 3gj2B1 LEU 18 HA 0.07 0.30 1.11 -0.75 4.35 5.07 3gj2B1 LEU 18 HB2 0.35 0.04 -0.20 -0.04 1.64 1.79 3gj2B1 LEU 18 HB3 0.31 -0.11 0.03 -0.04 1.64 1.83 3gj2B1 LEU 18 HG -0.02 0.14 -0.18 -0.04 1.64 1.53 3gj2B1 LEU 18 HD13 -0.04 -0.01 -0.25 -0.04 0.93 0.59 3gj2B1 LEU 18 HD23 -0.13 -0.04 -0.51 -0.04 0.89 0.16 3gj2B1 ASP 19 H -0.05 0.68 0.41 -0.55 8.40 8.90 3gj2B1 ASP 19 HA -0.19 0.18 1.03 -0.75 4.63 4.90 3gj2B1 ASP 19 HB2 -0.07 0.01 0.25 -0.04 2.71 2.86 3gj2B1 ASP 19 HB3 -0.11 0.03 0.10 -0.04 2.70 2.68 3gj2B1 GLY 20 H -0.66 0.69 0.38 -0.55 8.43 8.30 3gj2B1 GLY 20 HA2 -0.37 0.33 1.15 -0.51 4.01 4.61 3gj2B1 GLY 20 HA3 -1.21 -0.05 0.18 -0.51 4.01 2.42 3gj2B1 ASP 21 H -0.13 0.44 0.20 -0.55 8.40 8.36 3gj2B1 ASP 21 HA 0.05 0.28 0.45 -0.75 4.63 4.67 3gj2B1 ASP 21 HB2 -0.05 0.09 -0.09 -0.04 2.71 2.62 3gj2B1 ASP 21 HB3 -0.02 -0.00 0.19 -0.04 2.70 2.82 3gj2B1 VAL 22 H 0.21 0.69 0.06 -0.55 8.24 8.65 3gj2B1 VAL 22 HA 0.14 0.15 1.08 -0.75 4.13 4.75 3gj2B1 VAL 22 HB 0.02 0.10 0.02 -0.04 2.12 2.23 3gj2B1 VAL 22 HG13 -0.19 -0.02 -0.17 -0.04 0.97 0.55 3gj2B1 VAL 22 HG23 0.04 -0.01 -0.23 -0.04 0.95 0.70 3gj2B1 ASN 23 H 0.17 0.70 0.22 -0.55 8.53 9.07 3gj2B1 ASN 23 HA 0.10 -0.01 0.42 -0.75 4.76 4.50 3gj2B1 ASN 23 HB2 0.20 0.13 -0.33 -0.04 2.88 2.84 3gj2B1 ASN 23 HB3 0.11 0.07 0.24 -0.04 2.79 3.16 3gj2B1 ASN 23 HD21 0.16 0.28 0.10 -0.04 7.03 7.53 3gj2B1 ASN 23 HD22 0.13 0.05 0.02 -0.04 7.74 7.90 3gj2B1 GLY 24 H 0.03 0.07 -0.42 -0.55 8.43 7.57 3gj2B1 GLY 24 HA2 -0.03 -0.01 0.23 -0.51 4.01 3.69 3gj2B1 GLY 24 HA3 -0.12 0.14 0.43 -0.51 4.01 3.95 3gj2B1 HIS 25 H -0.01 0.58 -0.40 -0.55 8.41 8.04 3gj2B1 HIS 25 HA 0.04 0.12 0.83 -0.75 4.63 4.86 3gj2B1 HIS 25 HB2 0.03 -0.04 0.17 -0.04 3.26 3.39 3gj2B1 HIS 25 HB3 0.03 0.05 -0.04 -0.04 3.20 3.20 3gj2B1 HIS 25 HD2 -0.00 0.07 0.03 -0.04 6.97 7.02 3gj2B1 HIS 25 HE1 -0.00 -0.03 0.01 -0.04 7.75 7.68 3gj2B1 LYS 26 H 0.11 0.18 0.24 -0.55 8.42 8.40 3gj2B1 LYS 26 HA 0.05 0.25 0.58 -0.75 4.32 4.45 3gj2B1 LYS 26 HB2 0.04 -0.02 0.17 -0.04 1.87 2.01 3gj2B1 LYS 26 HB3 -0.00 0.01 0.07 -0.04 1.79 1.83 3gj2B1 LYS 26 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 3gj2B1 LYS 26 HG3 0.01 0.06 -0.01 -0.04 1.46 1.48 3gj2B1 LYS 26 HD2 0.00 -0.00 0.05 -0.04 1.69 1.70 3gj2B1 LYS 26 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.64 3gj2B1 LYS 26 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 3gj2B1 LYS 26 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 3gj2B1 PHE 27 H -0.25 0.59 0.42 -0.55 8.34 8.55 3gj2B1 PHE 27 HA -0.00 0.11 0.59 -0.75 4.62 4.56 3gj2B1 PHE 27 HB2 -0.05 -0.05 0.02 -0.04 3.15 3.03 3gj2B1 PHE 27 HB3 -0.04 0.17 -0.22 -0.04 3.06 2.93 3gj2B1 PHE 27 HD2 -0.06 0.12 -0.32 -0.04 7.28 6.98 3gj2B1 PHE 27 HE2 -0.15 -0.03 -0.27 -0.04 7.38 6.89 3gj2B1 PHE 27 HZ -0.29 -0.01 -0.23 -0.04 7.32 6.74 3gj2B1 SER 28 H 0.16 0.14 0.23 -0.55 8.46 8.44 3gj2B1 SER 28 HA -0.06 0.30 0.99 -0.75 4.49 4.97 3gj2B1 SER 28 HB2 0.05 -0.09 0.06 -0.04 3.95 3.92 3gj2B1 SER 28 HB3 0.04 0.08 0.14 -0.04 3.93 4.14 3gj2B1 VAL 29 H 0.12 0.70 0.41 -0.55 8.24 8.92 3gj2B1 VAL 29 HA 0.24 0.19 1.02 -0.75 4.13 4.82 3gj2B1 VAL 29 HB 0.37 -0.03 0.01 -0.04 2.12 2.43 3gj2B1 VAL 29 HG13 0.30 0.00 -0.29 -0.04 0.97 0.94 3gj2B1 VAL 29 HG23 0.34 -0.02 -0.27 -0.04 0.95 0.96 3gj2B1 SER 30 H 0.16 0.52 0.39 -0.55 8.46 8.98 3gj2B1 SER 30 HA 0.08 0.32 1.09 -0.75 4.49 5.23 3gj2B1 SER 30 HB2 0.05 -0.04 0.19 -0.04 3.95 4.10 3gj2B1 SER 30 HB3 0.02 0.07 0.10 -0.04 3.93 4.08 3gj2B1 GLY 31 H -0.00 0.72 0.45 -0.55 8.43 9.05 3gj2B1 GLY 31 HA2 -0.31 0.38 1.29 -0.51 4.01 4.86 3gj2B1 GLY 31 HA3 -0.56 -0.05 0.29 -0.51 4.01 3.18 3gj2B1 GLU 32 H -0.38 0.51 0.44 -0.55 8.60 8.63 3gj2B1 GLU 32 HA -0.16 0.26 0.67 -0.75 4.29 4.31 3gj2B1 GLU 32 HB2 -0.11 0.03 0.19 -0.04 2.09 2.16 3gj2B1 GLU 32 HB3 -0.10 0.05 0.15 -0.04 1.99 2.05 3gj2B1 GLU 32 HG2 -0.09 -0.01 -0.02 -0.04 2.34 2.18 3gj2B1 GLU 32 HG3 -0.16 0.01 0.10 -0.04 2.34 2.25 3gj2B1 GLY 33 H -0.13 0.56 0.37 -0.55 8.43 8.68 3gj2B1 GLY 33 HA2 -0.13 -0.03 0.36 -0.51 4.01 3.70 3gj2B1 GLY 33 HA3 -0.18 0.32 0.96 -0.51 4.01 4.60 3gj2B1 GLU 34 H -0.18 0.58 0.44 -0.55 8.60 8.90 3gj2B1 GLU 34 HA -0.18 0.21 0.94 -0.75 4.29 4.49 3gj2B1 GLU 34 HB2 -0.09 0.05 -0.02 -0.04 2.09 1.99 3gj2B1 GLU 34 HB3 -0.09 0.03 -0.20 -0.04 1.99 1.69 3gj2B1 GLU 34 HG2 -0.11 -0.07 0.01 -0.04 2.34 2.12 3gj2B1 GLU 34 HG3 -0.11 -0.00 -0.26 -0.04 2.34 1.93 3gj2B1 GLY 35 H -0.31 0.63 0.41 -0.55 8.43 8.61 3gj2B1 GLY 35 HA2 -0.39 0.27 1.03 -0.51 4.01 4.42 3gj2B1 GLY 35 HA3 -1.49 0.03 0.30 -0.51 4.01 2.34 3gj2B1 ASP 36 H 0.02 0.76 0.21 -0.55 8.40 8.84 3gj2B1 ASP 36 HA 0.23 0.28 0.76 -0.75 4.63 5.15 3gj2B1 ASP 36 HB2 0.10 0.03 -0.07 -0.04 2.71 2.72 3gj2B1 ASP 36 HB3 0.22 -0.07 0.21 -0.04 2.70 3.02 3gj2B1 ALA 37 H 0.42 0.38 0.05 -0.55 8.40 8.71 3gj2B1 ALA 37 HA 0.24 0.24 0.39 -0.75 4.34 4.46 3gj2B1 ALA 37 HB3 0.19 0.08 0.07 -0.04 1.41 1.71 3gj2B1 THR 38 H 0.15 0.13 -0.31 -0.55 8.28 7.69 3gj2B1 THR 38 HA -0.02 0.09 0.44 -0.75 4.39 4.14 3gj2B1 THR 38 HB -0.12 -0.06 -0.02 -0.04 4.32 4.08 3gj2B1 THR 38 HG23 -0.22 -0.01 0.02 -0.04 1.22 0.97 3gj2B1 TYR 39 H 0.21 0.24 -0.24 -0.55 8.29 7.96 3gj2B1 TYR 39 HA 0.09 0.15 0.81 -0.75 4.56 4.86 3gj2B1 TYR 39 HB2 0.11 0.00 0.10 -0.04 3.06 3.23 3gj2B1 TYR 39 HB3 0.23 -0.02 0.06 -0.04 2.98 3.20 3gj2B1 TYR 39 HD2 0.08 -0.01 0.00 -0.04 7.15 7.18 3gj2B1 TYR 39 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.81 3gj2B1 GLY 40 H 0.16 0.21 -0.13 -0.55 8.43 8.13 3gj2B1 GLY 40 HA2 0.12 0.28 0.43 -0.51 4.01 4.32 3gj2B1 GLY 40 HA3 0.13 0.08 0.91 -0.51 4.01 4.63 3gj2B1 LYS 41 H 0.16 0.39 0.07 -0.55 8.42 8.49 3gj2B1 LYS 41 HA -0.31 0.39 0.67 -0.75 4.32 4.32 3gj2B1 LYS 41 HB2 0.09 0.02 -0.12 -0.04 1.87 1.82 3gj2B1 LYS 41 HB3 -0.01 -0.10 0.06 -0.04 1.79 1.70 3gj2B1 LYS 41 HG2 -0.30 -0.04 -0.32 -0.04 1.46 0.76 3gj2B1 LYS 41 HG3 -0.97 0.12 -0.00 -0.04 1.46 0.57 3gj2B1 LYS 41 HD2 0.06 0.01 -0.07 -0.04 1.69 1.65 3gj2B1 LYS 41 HD3 -0.14 -0.04 -0.08 -0.04 1.68 1.38 3gj2B1 LYS 41 HE2 -0.18 -0.01 -0.12 -0.04 2.99 2.64 3gj2B1 LYS 41 HE3 -0.12 0.00 -0.07 -0.04 2.99 2.76 3gj2B1 LEU 42 H -0.30 0.59 0.37 -0.55 8.37 8.48 3gj2B1 LEU 42 HA -0.23 0.25 1.07 -0.75 4.35 4.69 3gj2B1 LEU 42 HB2 -0.09 -0.07 0.02 -0.04 1.64 1.45 3gj2B1 LEU 42 HB3 -0.11 0.01 -0.14 -0.04 1.64 1.36 3gj2B1 LEU 42 HG -0.06 -0.01 -0.48 -0.04 1.64 1.05 3gj2B1 LEU 42 HD13 0.08 0.01 -0.29 -0.04 0.93 0.69 3gj2B1 LEU 42 HD23 -0.29 0.02 -0.17 -0.04 0.89 0.41 3gj2B1 THR 43 H -0.19 0.68 0.33 -0.55 8.28 8.55 3gj2B1 THR 43 HA -0.13 0.00 0.90 -0.75 4.39 4.41 3gj2B1 THR 43 HB -0.11 0.00 0.07 -0.04 4.32 4.23 3gj2B1 THR 43 HG23 -0.13 -0.00 -0.05 -0.04 1.22 0.99 3gj2B1 LEU 44 H -0.11 0.75 0.33 -0.55 8.37 8.80 3gj2B1 LEU 44 HA -0.28 0.28 0.93 -0.75 4.35 4.52 3gj2B1 LEU 44 HB2 -0.07 -0.02 -0.08 -0.04 1.64 1.43 3gj2B1 LEU 44 HB3 -0.79 0.01 -0.16 -0.04 1.64 0.65 3gj2B1 LEU 44 HG -0.14 -0.12 -0.71 -0.04 1.64 0.63 3gj2B1 LEU 44 HD13 0.13 0.02 -0.29 -0.04 0.93 0.75 3gj2B1 LEU 44 HD23 -0.20 0.01 -0.35 -0.04 0.89 0.31 3gj2B1 LYS 45 H -0.39 0.63 0.41 -0.55 8.42 8.51 3gj2B1 LYS 45 HA -0.22 0.26 0.99 -0.75 4.32 4.60 3gj2B1 LYS 45 HB2 -0.14 -0.03 0.07 -0.04 1.87 1.73 3gj2B1 LYS 45 HB3 -0.19 0.00 0.18 -0.04 1.79 1.74 3gj2B1 LYS 45 HG2 -0.09 0.05 -0.28 -0.04 1.46 1.10 3gj2B1 LYS 45 HG3 -0.02 -0.02 -0.05 -0.04 1.46 1.32 3gj2B1 LYS 45 HD2 -0.08 -0.04 -0.04 -0.04 1.69 1.48 3gj2B1 LYS 45 HD3 -0.11 0.00 -0.04 -0.04 1.68 1.49 3gj2B1 LYS 45 HE2 -0.11 0.02 -0.12 -0.04 2.99 2.75 3gj2B1 LYS 45 HE3 -0.21 -0.01 -0.08 -0.04 2.99 2.65 3gj2B1 PHE 46 H -0.09 0.68 0.38 -0.55 8.34 8.77 3gj2B1 PHE 46 HA -0.11 0.30 1.04 -0.75 4.62 5.09 3gj2B1 PHE 46 HB2 -0.36 -0.08 0.08 -0.04 3.15 2.75 3gj2B1 PHE 46 HB3 0.01 0.00 -0.15 -0.04 3.06 2.89 3gj2B1 PHE 46 HD2 -0.38 0.06 -0.24 -0.04 7.28 6.68 3gj2B1 PHE 46 HE2 -0.19 0.03 -0.21 -0.04 7.38 6.96 3gj2B1 PHE 46 HZ -0.03 0.08 -0.22 -0.04 7.32 7.11 3gj2B1 ILE 47 H 0.16 0.77 0.41 -0.55 8.25 9.04 3gj2B1 ILE 47 HA 0.24 0.23 0.94 -0.75 4.18 4.84 3gj2B1 ILE 47 HB 0.08 -0.01 0.17 -0.04 1.89 2.09 3gj2B1 ILE 47 HG12 0.04 0.02 -0.05 -0.04 1.49 1.45 3gj2B1 ILE 47 HG13 0.02 -0.05 -0.40 -0.04 1.21 0.74 3gj2B1 ILE 47 HG23 0.11 -0.00 -0.21 -0.04 0.93 0.79 3gj2B1 ILE 47 HD13 -0.02 -0.00 -0.05 -0.04 0.88 0.76 3gj2B1 CYS 48 H 0.53 0.61 0.22 -0.55 8.50 9.32 3gj2B1 CYS 48 HA 0.28 0.11 0.91 -0.75 4.58 5.13 3gj2B1 CYS 48 HB2 0.17 -0.08 0.06 -0.04 2.97 3.09 3gj2B1 CYS 48 HB3 0.24 0.23 0.27 -0.04 2.97 3.66 3gj2B1 THR 49 H 0.15 0.33 0.20 -0.55 8.28 8.42 3gj2B1 THR 49 HA 0.09 0.12 0.49 -0.75 4.39 4.34 3gj2B1 THR 49 HB 0.06 0.01 0.09 -0.04 4.32 4.44 3gj2B1 THR 49 HG23 0.08 0.02 0.01 -0.04 1.22 1.29 3gj2B1 THR 50 H 0.11 0.12 -0.15 -0.55 8.28 7.81 3gj2B1 THR 50 HA 0.06 0.18 0.65 -0.75 4.39 4.53 3gj2B1 THR 50 HB 0.08 0.10 0.18 -0.04 4.32 4.64 3gj2B1 THR 50 HG23 0.06 -0.00 -0.05 -0.04 1.22 1.19 3gj2B1 GLY 51 H 0.09 0.28 -0.46 -0.55 8.43 7.79 3gj2B1 GLY 51 HA2 0.05 0.01 0.25 -0.51 4.01 3.81 3gj2B1 GLY 51 HA3 0.04 0.18 0.91 -0.51 4.01 4.62 3gj2B1 LYS 52 H 0.00 0.19 0.12 -0.55 8.42 8.18 3gj2B1 LYS 52 HA 0.04 0.07 0.84 -0.75 4.32 4.51 3gj2B1 LYS 52 HB2 -0.05 0.00 0.09 -0.04 1.87 1.87 3gj2B1 LYS 52 HB3 -0.07 0.11 -0.00 -0.04 1.79 1.79 3gj2B1 LYS 52 HG2 0.02 -0.07 -0.11 -0.04 1.46 1.26 3gj2B1 LYS 52 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 3gj2B1 LYS 52 HD2 -0.03 0.05 0.03 -0.04 1.69 1.69 3gj2B1 LYS 52 HD3 0.05 -0.02 0.03 -0.04 1.68 1.70 3gj2B1 LEU 53 H -0.08 0.08 0.13 -0.55 8.37 7.95 3gj2B1 LEU 53 HA -0.39 0.06 0.40 -0.75 4.35 3.67 3gj2B1 LEU 53 HB2 -0.73 -0.04 0.05 -0.04 1.64 0.88 3gj2B1 LEU 53 HB3 -0.69 0.05 0.06 -0.04 1.64 1.02 3gj2B1 LEU 53 HG -0.83 -0.08 -0.15 -0.04 1.64 0.55 3gj2B1 LEU 53 HD13 -0.55 -0.00 -0.13 -0.04 0.93 0.21 3gj2B1 LEU 53 HD23 -1.86 -0.01 -0.21 -0.04 0.89 -1.24 3gj2B1 PRO 54 HA -0.22 0.15 0.38 -0.51 4.44 4.24 3gj2B1 PRO 54 HB2 -0.30 -0.02 -0.07 -0.04 2.28 1.85 3gj2B1 PRO 54 HB3 -0.27 0.05 0.01 -0.04 2.02 1.77 3gj2B1 PRO 54 HG2 -0.86 -0.06 -0.12 -0.04 2.03 0.95 3gj2B1 PRO 54 HG3 -0.16 0.11 -0.18 -0.04 2.03 1.75 3gj2B1 PRO 54 HD2 -1.27 -0.02 0.08 -0.04 3.68 2.43 3gj2B1 PRO 54 HD3 -0.32 0.29 0.12 -0.04 3.65 3.70 3gj2B1 VAL 55 H -0.55 0.09 -0.37 -0.55 8.24 6.86 3gj2B1 VAL 55 HA -0.47 0.25 0.63 -0.75 4.13 3.80 3gj2B1 VAL 55 HB -0.35 -0.01 -0.08 -0.04 2.12 1.65 3gj2B1 VAL 55 HG13 -0.38 -0.02 -0.28 -0.04 0.97 0.25 3gj2B1 VAL 55 HG23 -0.49 -0.00 -0.32 -0.04 0.95 0.10 3gj2B1 PRO 56 HA -0.10 0.11 0.41 -0.51 4.44 4.35 3gj2B1 PRO 56 HB2 -0.18 -0.15 0.01 -0.04 2.28 1.92 3gj2B1 PRO 56 HB3 -0.06 0.11 0.03 -0.04 2.02 2.05 3gj2B1 PRO 56 HG2 -0.34 0.01 0.15 -0.04 2.03 1.81 3gj2B1 PRO 56 HG3 -0.70 0.11 0.09 -0.04 2.03 1.49 3gj2B1 PRO 56 HD2 -0.41 -0.05 0.14 -0.04 3.68 3.32 3gj2B1 PRO 56 HD3 -0.68 0.37 0.21 -0.04 3.65 3.51 3gj2B1 TRP 57 H 0.20 0.19 0.11 -0.55 7.97 7.92 3gj2B1 TRP 57 HA 0.07 0.06 0.29 -0.75 4.62 4.29 3gj2B1 TRP 57 HB2 0.32 0.04 0.05 -0.04 3.23 3.60 3gj2B1 TRP 57 HB3 0.19 -0.02 -0.16 -0.04 3.23 3.19 3gj2B1 TRP 57 HD1 0.08 0.01 0.05 -0.04 7.22 7.32 3gj2B1 TRP 57 HE1 0.01 -0.05 -0.02 -0.04 10.20 10.11 3gj2B1 TRP 57 HE3 0.25 -0.04 -0.16 -0.04 7.59 7.60 3gj2B1 TRP 57 HZ2 0.10 0.05 -0.47 -0.04 7.44 7.08 3gj2B1 TRP 57 HZ3 0.08 -0.01 -0.23 -0.04 7.13 6.93 3gj2B1 TRP 57 HH2 0.17 -0.04 -0.45 -0.04 7.19 6.82 3gj2B1 PRO 58 HA 0.24 0.06 0.32 -0.51 4.44 4.55 3gj2B1 PRO 58 HB2 0.11 -0.00 -0.07 -0.04 2.28 2.27 3gj2B1 PRO 58 HB3 0.41 0.13 0.12 -0.04 2.02 2.65 3gj2B1 PRO 58 HG2 0.15 0.28 0.06 -0.04 2.03 2.48 3gj2B1 PRO 58 HG3 0.11 -0.02 0.08 -0.04 2.03 2.16 3gj2B1 PRO 58 HD2 0.13 0.04 -0.22 -0.04 3.68 3.59 3gj2B1 PRO 58 HD3 0.43 0.08 0.03 -0.04 3.65 4.14 3gj2B1 THR 59 H 0.02 0.46 -0.63 -0.55 8.28 7.58 3gj2B1 THR 59 HA 0.17 0.03 0.13 -0.75 4.39 3.97 3gj2B1 THR 59 HB 0.23 -0.07 -0.02 -0.04 4.32 4.42 3gj2B1 THR 59 HG23 -0.33 -0.02 -0.08 -0.04 1.22 0.75 3gj2B1 LEU 60 H 0.06 0.54 -0.50 -0.55 8.37 7.93 3gj2B1 LEU 60 HA -0.13 0.12 0.53 -0.75 4.35 4.11 3gj2B1 LEU 60 HB2 -0.24 0.16 -0.11 -0.04 1.64 1.40 3gj2B1 LEU 60 HB3 -1.31 -0.05 -0.09 -0.04 1.64 0.14 3gj2B1 LEU 60 HG -0.17 0.02 -0.33 -0.04 1.64 1.12 3gj2B1 LEU 60 HD13 -0.23 -0.00 -0.23 -0.04 0.93 0.42 3gj2B1 LEU 60 HD23 -0.26 0.02 -0.28 -0.04 0.89 0.32 3gj2B1 VAL 61 H 0.12 0.42 -0.37 -0.55 8.24 7.85 3gj2B1 VAL 61 HA 0.03 0.05 0.13 -0.75 4.13 3.59 3gj2B1 VAL 61 HB -0.16 0.09 0.02 -0.04 2.12 2.03 3gj2B1 VAL 61 HG13 -0.48 -0.00 -0.29 -0.04 0.97 0.15 3gj2B1 VAL 61 HG23 -0.08 0.00 -0.13 -0.04 0.95 0.70 3gj2B1 THR 62 H 0.18 0.13 -0.27 -0.55 8.28 7.76 3gj2B1 THR 62 HA 0.06 0.10 0.18 -0.75 4.39 3.98 3gj2B1 THR 62 HB 0.26 0.03 -0.15 -0.04 4.32 4.42 3gj2B1 THR 62 HG23 0.07 -0.01 -0.13 -0.04 1.22 1.11 3gj2B1 THR 63 H 0.01 0.05 -0.64 -0.55 8.28 7.15 3gj2B1 THR 63 HA 0.08 0.06 0.25 -0.75 4.39 4.03 3gj2B1 THR 63 HB -0.29 0.08 -0.08 -0.04 4.32 3.99 3gj2B1 THR 63 HG23 -0.04 -0.01 -0.28 -0.04 1.22 0.86 3gj2B1 PHE 64 H -0.23 0.51 -0.22 -0.55 8.34 7.84 3gj2B1 PHE 64 HA 0.08 0.01 0.14 -0.75 4.62 4.09 3gj2B1 PHE 64 HB2 -0.19 0.12 -0.08 -0.04 3.15 2.95 3gj2B1 PHE 64 HB3 -0.07 -0.06 -0.12 -0.04 3.06 2.76 3gj2B1 PHE 64 HD2 -0.29 0.01 -0.27 -0.04 7.28 6.69 3gj2B1 PHE 64 HE2 0.12 -0.03 -0.22 -0.04 7.38 7.20 3gj2B1 PHE 64 HZ 0.07 -0.04 -0.21 -0.04 7.32 7.09 3gj2B1 VAL 68 HA 0.22 -0.04 0.11 -0.75 4.13 3.67 3gj2B1 VAL 68 HB 0.43 -0.07 -0.00 -0.04 2.12 2.43 3gj2B1 VAL 68 HG13 0.18 0.05 0.05 -0.04 0.97 1.21 3gj2B1 VAL 68 HG23 0.23 0.00 -0.37 -0.04 0.95 0.77 3gj2B1 GLN 69 H 0.04 0.20 -0.02 -0.55 8.47 8.15 3gj2B1 GLN 69 HA -0.10 0.11 0.24 -0.75 4.36 3.85 3gj2B1 GLN 69 HB2 -1.08 0.01 -0.03 -0.04 2.15 1.01 3gj2B1 GLN 69 HB3 -0.87 -0.04 0.03 -0.04 2.02 1.10 3gj2B1 GLN 69 HG2 0.09 -0.02 -0.11 -0.04 2.40 2.32 3gj2B1 GLN 69 HG3 0.03 0.11 -0.08 -0.04 2.39 2.41 3gj2B1 GLN 69 HE21 -0.03 -0.02 -0.14 -0.04 6.97 6.74 3gj2B1 GLN 69 HE22 0.37 -0.02 -0.13 -0.04 7.69 7.88 3gj2B1 CYS 70 H 0.03 0.11 -0.69 -0.55 8.50 7.41 3gj2B1 CYS 70 HA -0.17 -0.03 0.43 -0.75 4.58 4.05 3gj2B1 CYS 70 HB2 -0.78 0.04 -0.16 -0.04 2.97 2.03 3gj2B1 CYS 70 HB3 0.09 0.01 -0.24 -0.04 2.97 2.79 3gj2B1 PHE 71 H 0.03 0.49 -0.38 -0.55 8.34 7.93 3gj2B1 PHE 71 HA 0.03 0.14 0.67 -0.75 4.62 4.71 3gj2B1 PHE 71 HB2 0.03 0.16 -0.11 -0.04 3.15 3.19 3gj2B1 PHE 71 HB3 0.05 -0.09 -0.14 -0.04 3.06 2.84 3gj2B1 PHE 71 HD2 0.15 0.02 -0.14 -0.04 7.28 7.27 3gj2B1 PHE 71 HE2 0.15 0.05 -0.08 -0.04 7.38 7.46 3gj2B1 PHE 71 HZ 0.05 0.05 -0.07 -0.04 7.32 7.31 3gj2B1 SER 72 H -0.04 0.32 -0.45 -0.55 8.46 7.74 3gj2B1 SER 72 HA -0.03 0.11 0.27 -0.75 4.49 4.08 3gj2B1 SER 72 HB2 0.11 -0.00 -0.09 -0.04 3.95 3.93 3gj2B1 SER 72 HB3 -0.15 -0.11 -0.22 -0.04 3.93 3.41 3gj2B1 ARG 73 H -0.02 0.53 0.39 -0.55 8.46 8.80 3gj2B1 ARG 73 HA 0.06 0.29 0.73 -0.75 4.34 4.67 3gj2B1 ARG 73 HB2 0.05 0.03 -0.17 -0.04 1.90 1.77 3gj2B1 ARG 73 HB3 -0.01 -0.13 0.20 -0.04 1.80 1.83 3gj2B1 ARG 73 HG2 -0.01 -0.14 -0.43 -0.04 1.67 1.05 3gj2B1 ARG 73 HG3 0.00 0.15 -0.09 -0.04 1.67 1.68 3gj2B1 ARG 73 HD2 -0.01 0.16 -0.07 -0.04 3.22 3.25 3gj2B1 ARG 73 HD3 0.01 -0.06 -0.09 -0.04 3.22 3.04 3gj2B1 TYR 74 H 0.18 0.30 0.09 -0.55 8.29 8.30 3gj2B1 TYR 74 HA -0.07 0.09 0.80 -0.75 4.56 4.63 3gj2B1 TYR 74 HB2 -0.05 0.01 0.04 -0.04 3.06 3.03 3gj2B1 TYR 74 HB3 -0.08 0.03 -0.26 -0.04 2.98 2.63 3gj2B1 TYR 74 HD2 -0.08 0.14 -0.23 -0.04 7.15 6.94 3gj2B1 TYR 74 HE2 -0.13 0.05 -0.18 -0.04 6.85 6.55 3gj2B1 PRO 75 HA 0.02 0.09 0.41 -0.51 4.44 4.45 3gj2B1 PRO 75 HB2 -0.14 -0.10 -0.02 -0.04 2.28 1.97 3gj2B1 PRO 75 HB3 0.13 0.03 0.11 -0.04 2.02 2.25 3gj2B1 PRO 75 HG2 -0.05 0.07 0.10 -0.04 2.03 2.11 3gj2B1 PRO 75 HG3 -0.04 0.07 0.09 -0.04 2.03 2.12 3gj2B1 PRO 75 HD2 -0.21 0.02 0.14 -0.04 3.68 3.59 3gj2B1 PRO 75 HD3 -0.20 0.32 0.31 -0.04 3.65 4.04 3gj2B1 ASP 76 H 0.06 0.17 0.16 -0.55 8.40 8.24 3gj2B1 ASP 76 HA 0.03 0.13 0.42 -0.75 4.63 4.45 3gj2B1 ASP 76 HB2 0.07 -0.05 0.17 -0.04 2.71 2.86 3gj2B1 ASP 76 HB3 0.05 0.05 -0.01 -0.04 2.70 2.74 3gj2B1 HIS 77 H 0.24 0.08 -0.19 -0.55 8.41 7.99 3gj2B1 HIS 77 HA 0.02 0.10 0.37 -0.75 4.63 4.37 3gj2B1 HIS 77 HB2 0.02 0.06 0.08 -0.04 3.26 3.38 3gj2B1 HIS 77 HB3 0.01 -0.04 0.06 -0.04 3.20 3.19 3gj2B1 HIS 77 HD2 0.02 0.09 -0.19 -0.04 6.97 6.83 3gj2B1 HIS 77 HE1 -0.04 -0.02 0.02 -0.04 7.75 7.67 3gj2B1 MET 78 H -0.19 0.59 -0.61 -0.55 8.47 7.72 3gj2B1 MET 78 HA 0.06 0.21 0.90 -0.75 4.52 4.94 3gj2B1 MET 78 HB2 -0.16 0.08 -0.03 -0.04 2.15 2.00 3gj2B1 MET 78 HB3 0.01 -0.06 0.06 -0.04 2.03 2.00 3gj2B1 MET 78 HG2 -0.32 0.04 -0.14 -0.04 2.63 2.17 3gj2B1 MET 78 HG3 -1.36 -0.06 -0.29 -0.04 2.56 0.81 3gj2B1 MET 78 HE3 -0.27 0.03 -0.10 -0.04 2.10 1.72 3gj2B1 LYS 79 H -0.02 0.46 -0.16 -0.55 8.42 8.16 3gj2B1 LYS 79 HA -0.04 0.05 0.14 -0.75 4.32 3.72 3gj2B1 LYS 79 HB2 -0.05 0.03 -0.01 -0.04 1.87 1.81 3gj2B1 LYS 79 HB3 -0.06 -0.09 0.03 -0.04 1.79 1.63 3gj2B1 LYS 79 HG2 0.00 0.15 0.11 -0.04 1.46 1.68 3gj2B1 LYS 79 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 3gj2B1 LYS 79 HD2 -0.02 -0.08 0.01 -0.04 1.69 1.56 3gj2B1 LYS 79 HD3 0.05 0.15 -0.16 -0.04 1.68 1.68 3gj2B1 LYS 79 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.90 3gj2B1 LYS 79 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3gj2B1 ARG 80 H -0.15 0.15 -0.40 -0.55 8.46 7.51 3gj2B1 ARG 80 HA -0.18 0.12 0.54 -0.75 4.34 4.07 3gj2B1 ARG 80 HB2 -0.22 0.04 0.09 -0.04 1.90 1.77 3gj2B1 ARG 80 HB3 -0.17 -0.01 0.03 -0.04 1.80 1.61 3gj2B1 ARG 80 HG2 -0.47 0.02 -0.09 -0.04 1.67 1.09 3gj2B1 ARG 80 HG3 -1.08 0.01 -0.30 -0.04 1.67 0.26 3gj2B1 ARG 80 HD2 -0.16 0.01 -0.01 -0.04 3.22 3.02 3gj2B1 ARG 80 HD3 -0.12 0.00 -0.02 -0.04 3.22 3.05 3gj2B1 HIS 81 H -0.15 0.58 -0.39 -0.55 8.41 7.90 3gj2B1 HIS 81 HA -0.08 0.22 0.69 -0.75 4.63 4.70 3gj2B1 HIS 81 HB2 -0.19 0.12 -0.00 -0.04 3.26 3.14 3gj2B1 HIS 81 HB3 -0.25 0.00 0.10 -0.04 3.20 3.01 3gj2B1 HIS 81 HD2 -0.10 -0.00 0.02 -0.04 6.97 6.84 3gj2B1 HIS 81 HE1 0.00 0.00 0.00 -0.04 7.75 7.71 3gj2B1 ASP 82 H -0.32 0.33 -0.42 -0.55 8.40 7.44 3gj2B1 ASP 82 HA -0.75 0.08 0.62 -0.75 4.63 3.82 3gj2B1 ASP 82 HB2 -1.06 0.05 0.02 -0.04 2.71 1.69 3gj2B1 ASP 82 HB3 -0.39 0.09 0.14 -0.04 2.70 2.50 3gj2B1 PHE 83 H -0.05 0.39 -0.05 -0.55 8.34 8.07 3gj2B1 PHE 83 HA -0.19 0.16 0.40 -0.75 4.62 4.24 3gj2B1 PHE 83 HB2 -0.23 0.22 0.07 -0.04 3.15 3.17 3gj2B1 PHE 83 HB3 -0.59 -0.09 0.03 -0.04 3.06 2.37 3gj2B1 PHE 83 HD2 -0.67 0.06 -0.19 -0.04 7.28 6.44 3gj2B1 PHE 83 HE2 -0.32 0.09 -0.07 -0.04 7.38 7.04 3gj2B1 PHE 83 HZ -0.05 -0.02 -0.25 -0.04 7.32 6.96 3gj2B1 PHE 84 H -0.06 0.09 -0.31 -0.55 8.34 7.51 3gj2B1 PHE 84 HA -0.33 0.09 0.05 -0.75 4.62 3.68 3gj2B1 PHE 84 HB2 -0.10 0.05 -0.12 -0.04 3.15 2.94 3gj2B1 PHE 84 HB3 0.02 -0.05 -0.24 -0.04 3.06 2.74 3gj2B1 PHE 84 HD2 -0.22 0.01 -0.13 -0.04 7.28 6.90 3gj2B1 PHE 84 HE2 0.09 0.03 -0.13 -0.04 7.38 7.33 3gj2B1 PHE 84 HZ 0.05 0.02 -0.14 -0.04 7.32 7.20 3gj2B1 LYS 85 H -0.13 0.10 -0.24 -0.55 8.42 7.59 3gj2B1 LYS 85 HA -0.19 0.12 0.37 -0.75 4.32 3.87 3gj2B1 LYS 85 HB2 -0.20 0.02 -0.03 -0.04 1.87 1.63 3gj2B1 LYS 85 HB3 -0.12 -0.01 -0.29 -0.04 1.79 1.32 3gj2B1 LYS 85 HG2 -1.25 0.08 0.00 -0.04 1.46 0.25 3gj2B1 LYS 85 HG3 -0.37 -0.08 0.02 -0.04 1.46 0.99 3gj2B1 LYS 85 HD2 -0.17 -0.08 0.02 -0.04 1.69 1.42 3gj2B1 LYS 85 HD3 -0.22 0.02 0.03 -0.04 1.68 1.47 3gj2B1 LYS 85 HE2 -0.04 -0.05 0.00 -0.04 2.99 2.86 3gj2B1 LYS 85 HE3 -0.41 0.07 0.06 -0.04 2.99 2.67 3gj2B1 SER 86 H -0.21 0.33 -0.36 -0.55 8.46 7.67 3gj2B1 SER 86 HA -0.08 -0.16 0.32 -0.75 4.49 3.82 3gj2B1 SER 86 HB2 -0.11 0.00 0.15 -0.04 3.95 3.95 3gj2B1 SER 86 HB3 -0.15 0.14 0.11 -0.04 3.93 3.98 3gj2B1 ALA 87 H -0.27 0.32 -0.49 -0.55 8.40 7.41 3gj2B1 ALA 87 HA -0.11 0.11 0.46 -0.75 4.34 4.04 3gj2B1 ALA 87 HB3 -0.19 0.06 -0.03 -0.04 1.41 1.21 3gj2B1 MET 88 H 0.05 0.48 -0.39 -0.55 8.47 8.05 3gj2B1 MET 88 HA 0.16 -0.07 0.26 -0.75 4.52 4.11 3gj2B1 MET 88 HB2 0.31 0.13 0.11 -0.04 2.15 2.66 3gj2B1 MET 88 HB3 0.38 -0.04 0.08 -0.04 2.03 2.41 3gj2B1 MET 88 HG2 0.22 0.13 0.02 -0.04 2.63 2.96 3gj2B1 MET 88 HG3 0.69 -0.01 -0.05 -0.04 2.56 3.16 3gj2B1 MET 88 HE3 0.01 0.07 -0.15 -0.04 2.10 1.98 3gj2B1 PRO 89 HA 0.26 0.05 0.39 -0.51 4.44 4.63 3gj2B1 PRO 89 HB2 0.04 0.05 0.05 -0.04 2.28 2.38 3gj2B1 PRO 89 HB3 -0.17 0.06 0.12 -0.04 2.02 1.98 3gj2B1 PRO 89 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 3gj2B1 PRO 89 HG3 -0.07 0.03 0.08 -0.04 2.03 2.03 3gj2B1 PRO 89 HD2 -0.00 0.08 0.26 -0.04 3.68 3.98 3gj2B1 PRO 89 HD3 -0.04 0.11 0.24 -0.04 3.65 3.92 3gj2B1 GLU 90 H 0.05 0.23 0.08 -0.55 8.60 8.42 3gj2B1 GLU 90 HA 0.05 0.07 0.28 -0.75 4.29 3.94 3gj2B1 GLU 90 HB2 0.03 0.07 0.17 -0.04 2.09 2.32 3gj2B1 GLU 90 HB3 0.04 -0.01 0.06 -0.04 1.99 2.03 3gj2B1 GLU 90 HG2 0.03 0.03 0.05 -0.04 2.34 2.40 3gj2B1 GLU 90 HG3 0.02 -0.02 0.06 -0.04 2.34 2.36 3gj2B1 GLY 91 H 0.07 0.55 0.02 -0.55 8.43 8.51 3gj2B1 GLY 91 HA2 -0.01 -0.05 0.21 -0.51 4.01 3.65 3gj2B1 GLY 91 HA3 -0.04 0.22 0.57 -0.51 4.01 4.25 3gj2B1 TYR 92 H -0.36 0.53 0.39 -0.55 8.29 8.30 3gj2B1 TYR 92 HA 0.11 0.16 0.90 -0.75 4.56 4.98 3gj2B1 TYR 92 HB2 0.26 0.05 -0.06 -0.04 3.06 3.27 3gj2B1 TYR 92 HB3 0.16 0.02 -0.16 -0.04 2.98 2.96 3gj2B1 TYR 92 HD2 0.11 0.06 -0.35 -0.04 7.15 6.94 3gj2B1 TYR 92 HE2 0.20 0.02 -0.13 -0.04 6.85 6.90 3gj2B1 VAL 93 H 0.26 0.76 0.35 -0.55 8.24 9.05 3gj2B1 VAL 93 HA 0.14 0.31 1.07 -0.75 4.13 4.90 3gj2B1 VAL 93 HB 0.14 -0.02 0.20 -0.04 2.12 2.40 3gj2B1 VAL 93 HG13 0.10 -0.01 -0.09 -0.04 0.97 0.93 3gj2B1 VAL 93 HG23 0.09 0.00 -0.01 -0.04 0.95 0.99 3gj2B1 GLN 94 H 0.20 0.64 0.34 -0.55 8.47 9.10 3gj2B1 GLN 94 HA 0.23 0.27 1.08 -0.75 4.36 5.19 3gj2B1 GLN 94 HB2 0.48 -0.04 -0.09 -0.04 2.15 2.46 3gj2B1 GLN 94 HB3 0.26 -0.02 0.06 -0.04 2.02 2.28 3gj2B1 GLN 94 HG2 0.20 -0.03 -0.33 -0.04 2.40 2.20 3gj2B1 GLN 94 HG3 0.22 0.02 -0.10 -0.04 2.39 2.49 3gj2B1 GLN 94 HE21 0.21 0.04 -0.12 -0.04 6.97 7.05 3gj2B1 GLN 94 HE22 0.20 0.01 -0.17 -0.04 7.69 7.69 3gj2B1 GLU 95 H 0.12 0.69 0.39 -0.55 8.60 9.26 3gj2B1 GLU 95 HA 0.08 0.30 1.09 -0.75 4.29 5.01 3gj2B1 GLU 95 HB2 0.07 -0.01 0.17 -0.04 2.09 2.28 3gj2B1 GLU 95 HB3 0.06 0.00 0.04 -0.04 1.99 2.05 3gj2B1 GLU 95 HG2 0.06 0.03 0.05 -0.04 2.34 2.45 3gj2B1 GLU 95 HG3 0.09 -0.08 -0.30 -0.04 2.34 2.01 3gj2B1 ARG 96 H 0.07 0.43 0.35 -0.55 8.46 8.75 3gj2B1 ARG 96 HA 0.06 0.35 1.01 -0.75 4.34 5.01 3gj2B1 ARG 96 HB2 0.04 -0.11 -0.09 -0.04 1.90 1.70 3gj2B1 ARG 96 HB3 -0.02 0.05 -0.06 -0.04 1.80 1.72 3gj2B1 ARG 96 HG2 0.12 0.09 -0.12 -0.04 1.67 1.71 3gj2B1 ARG 96 HG3 0.13 -0.03 -0.40 -0.04 1.67 1.33 3gj2B1 ARG 96 HD2 0.18 -0.05 -0.26 -0.04 3.22 3.05 3gj2B1 ARG 96 HD3 0.08 -0.02 -0.24 -0.04 3.22 3.00 3gj2B1 THR 97 H 0.04 0.43 0.34 -0.55 8.28 8.54 3gj2B1 THR 97 HA 0.00 0.30 0.84 -0.75 4.39 4.78 3gj2B1 THR 97 HB -0.00 -0.06 0.22 -0.04 4.32 4.44 3gj2B1 THR 97 HG23 -0.04 -0.00 -0.03 -0.04 1.22 1.12 3gj2B1 ILE 98 H -0.04 0.80 0.29 -0.55 8.25 8.75 3gj2B1 ILE 98 HA -0.45 0.36 0.94 -0.75 4.18 4.28 3gj2B1 ILE 98 HB -0.18 -0.12 0.13 -0.04 1.89 1.67 3gj2B1 ILE 98 HG12 -1.28 0.03 -0.17 -0.04 1.49 0.03 3gj2B1 ILE 98 HG13 -0.26 -0.05 -0.44 -0.04 1.21 0.42 3gj2B1 ILE 98 HG23 -0.94 -0.00 -0.27 -0.04 0.93 -0.32 3gj2B1 ILE 98 HD13 0.01 0.00 -0.18 -0.04 0.88 0.67 3gj2B1 SER 99 H -0.30 0.66 0.20 -0.55 8.46 8.48 3gj2B1 SER 99 HA -0.15 0.17 0.85 -0.75 4.49 4.60 3gj2B1 SER 99 HB2 -0.10 -0.07 0.20 -0.04 3.95 3.95 3gj2B1 SER 99 HB3 -0.09 0.04 -0.02 -0.04 3.93 3.82 3gj2B1 PHE 100 H 0.04 0.63 0.28 -0.55 8.34 8.74 3gj2B1 PHE 100 HA -0.03 0.17 0.80 -0.75 4.62 4.80 3gj2B1 PHE 100 HB2 -0.09 0.06 0.03 -0.04 3.15 3.10 3gj2B1 PHE 100 HB3 0.00 -0.03 -0.05 -0.04 3.06 2.94 3gj2B1 PHE 100 HD2 -0.04 0.12 -0.16 -0.04 7.28 7.16 3gj2B1 PHE 100 HE2 -0.67 -0.01 -0.15 -0.04 7.38 6.51 3gj2B1 PHE 100 HZ -0.25 0.11 -0.09 -0.04 7.32 7.05 3gj2B1 LYS 101 H 0.06 0.57 0.31 -0.55 8.42 8.81 3gj2B1 LYS 101 HA -0.00 0.00 0.27 -0.75 4.32 3.84 3gj2B1 LYS 101 HB2 0.00 0.00 0.18 -0.04 1.87 2.01 3gj2B1 LYS 101 HB3 0.03 -0.09 0.26 -0.04 1.79 1.95 3gj2B1 LYS 101 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 3gj2B1 LYS 101 HG3 0.01 0.04 -0.03 -0.04 1.46 1.44 3gj2B1 ASP 102 H -0.01 0.12 0.25 -0.55 8.40 8.21 3gj2B1 ASP 102 HA -0.02 0.02 0.37 -0.75 4.63 4.24 3gj2B1 ASP 102 HB2 0.01 0.12 -0.21 -0.04 2.71 2.59 3gj2B1 ASP 102 HB3 -0.00 -0.02 0.21 -0.04 2.70 2.85 3gj2B1 ASP 103 H -0.04 0.49 0.08 -0.55 8.40 8.38 3gj2B1 ASP 103 HA -0.08 0.01 0.73 -0.75 4.63 4.53 3gj2B1 ASP 103 HB2 0.02 0.12 -0.43 -0.04 2.71 2.38 3gj2B1 ASP 103 HB3 0.03 0.05 -0.06 -0.04 2.70 2.68 3gj2B1 GLY 104 H -0.70 -0.13 0.16 -0.55 8.43 7.21 3gj2B1 GLY 104 HA2 -0.54 0.17 0.29 -0.51 4.01 3.43 3gj2B1 GLY 104 HA3 -2.04 -0.07 0.12 -0.51 4.01 1.51 3gj2B1 ASN 105 H -0.38 0.39 0.37 -0.55 8.53 8.36 3gj2B1 ASN 105 HA 0.00 0.23 1.15 -0.75 4.76 5.39 3gj2B1 ASN 105 HB2 -0.03 0.10 0.03 -0.04 2.88 2.94 3gj2B1 ASN 105 HB3 -0.09 -0.02 -0.03 -0.04 2.79 2.61 3gj2B1 ASN 105 HD21 -0.05 -0.03 -0.02 -0.04 7.03 6.89 3gj2B1 ASN 105 HD22 -0.10 0.03 -0.04 -0.04 7.74 7.59 3gj2B1 TYR 106 H 0.13 0.55 0.40 -0.55 8.29 8.82 3gj2B1 TYR 106 HA 0.20 0.25 1.15 -0.75 4.56 5.40 3gj2B1 TYR 106 HB2 0.07 -0.07 0.03 -0.04 3.06 3.05 3gj2B1 TYR 106 HB3 0.08 0.05 -0.14 -0.04 2.98 2.93 3gj2B1 TYR 106 HD2 0.26 0.04 -0.14 -0.04 7.15 7.28 3gj2B1 TYR 106 HE2 -0.17 0.05 -0.20 -0.04 6.85 6.49 3gj2B1 LYS 107 H 0.16 0.67 0.40 -0.55 8.42 9.09 3gj2B1 LYS 107 HA 0.06 0.31 1.08 -0.75 4.32 5.02 3gj2B1 LYS 107 HB2 0.06 -0.03 0.20 -0.04 1.87 2.06 3gj2B1 LYS 107 HB3 0.04 0.03 0.09 -0.04 1.79 1.91 3gj2B1 LYS 107 HG2 0.02 0.07 0.16 -0.04 1.46 1.68 3gj2B1 LYS 107 HG3 0.04 -0.04 -0.10 -0.04 1.46 1.32 3gj2B1 LYS 107 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 3gj2B1 LYS 107 HD3 0.02 0.02 -0.00 -0.04 1.68 1.67 3gj2B1 LYS 107 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3gj2B1 LYS 107 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 3gj2B1 THR 108 H 0.05 0.76 0.41 -0.55 8.28 8.96 3gj2B1 THR 108 HA 0.02 0.33 1.39 -0.75 4.39 5.38 3gj2B1 THR 108 HB 0.03 0.08 -0.05 -0.04 4.32 4.35 3gj2B1 THR 108 HG23 0.02 -0.03 -0.23 -0.04 1.22 0.94 3gj2B1 ARG 109 H 0.03 0.61 0.39 -0.55 8.46 8.94 3gj2B1 ARG 109 HA 0.07 0.21 0.99 -0.75 4.34 4.86 3gj2B1 ARG 109 HB2 0.04 -0.00 -0.05 -0.04 1.90 1.84 3gj2B1 ARG 109 HB3 0.03 -0.05 0.15 -0.04 1.80 1.89 3gj2B1 ARG 109 HG2 0.05 0.05 -0.22 -0.04 1.67 1.52 3gj2B1 ARG 109 HG3 0.06 0.01 0.02 -0.04 1.67 1.72 3gj2B1 ARG 109 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 3gj2B1 ARG 109 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.13 3gj2B1 ALA 110 H 0.10 0.72 0.42 -0.55 8.40 9.09 3gj2B1 ALA 110 HA 0.06 0.35 1.26 -0.75 4.34 5.26 3gj2B1 ALA 110 HB3 0.11 -0.02 -0.07 -0.04 1.41 1.38 3gj2B1 GLU 111 H 0.04 0.54 0.40 -0.55 8.60 9.04 3gj2B1 GLU 111 HA 0.03 0.27 1.02 -0.75 4.29 4.85 3gj2B1 GLU 111 HB2 0.02 -0.07 0.17 -0.04 2.09 2.17 3gj2B1 GLU 111 HB3 0.01 0.06 0.01 -0.04 1.99 2.03 3gj2B1 GLU 111 HG2 0.05 0.05 0.00 -0.04 2.34 2.40 3gj2B1 GLU 111 HG3 0.04 -0.04 -0.07 -0.04 2.34 2.23 3gj2B1 VAL 112 H -0.19 0.76 0.32 -0.55 8.24 8.58 3gj2B1 VAL 112 HA -0.10 0.40 1.14 -0.75 4.13 4.82 3gj2B1 VAL 112 HB -1.07 -0.10 0.19 -0.04 2.12 1.10 3gj2B1 VAL 112 HG13 -0.13 -0.02 -0.15 -0.04 0.97 0.62 3gj2B1 VAL 112 HG23 0.02 -0.01 -0.17 -0.04 0.95 0.75 3gj2B1 LYS 113 H -0.10 0.61 0.34 -0.55 8.42 8.71 3gj2B1 LYS 113 HA -0.04 0.03 0.55 -0.75 4.32 4.11 3gj2B1 LYS 113 HB2 0.04 0.19 0.02 -0.04 1.87 2.08 3gj2B1 LYS 113 HB3 -0.02 0.03 -0.22 -0.04 1.79 1.54 3gj2B1 LYS 113 HG2 -0.02 -0.07 -0.14 -0.04 1.46 1.19 3gj2B1 LYS 113 HG3 0.01 0.07 -0.39 -0.04 1.46 1.11 3gj2B1 LYS 113 HD2 0.03 0.09 -0.00 -0.04 1.69 1.76 3gj2B1 LYS 113 HD3 0.01 -0.04 -0.08 -0.04 1.68 1.53 3gj2B1 PHE 114 H 0.24 0.42 0.24 -0.55 8.34 8.69 3gj2B1 PHE 114 HA -0.00 0.22 0.64 -0.75 4.62 4.72 3gj2B1 PHE 114 HB2 -0.02 -0.05 0.21 -0.04 3.15 3.25 3gj2B1 PHE 114 HB3 -0.03 0.18 0.00 -0.04 3.06 3.18 3gj2B1 PHE 114 HD2 -0.03 -0.02 -0.15 -0.04 7.28 7.03 3gj2B1 PHE 114 HE2 -0.18 0.07 -0.09 -0.04 7.38 7.14 3gj2B1 PHE 114 HZ -0.84 0.09 -0.08 -0.04 7.32 6.45 3gj2B1 GLU 115 H 0.08 0.78 0.16 -0.55 8.60 9.07 3gj2B1 GLU 115 HA 0.06 0.00 0.59 -0.75 4.29 4.19 3gj2B1 GLU 115 HB2 0.02 -0.01 0.15 -0.04 2.09 2.21 3gj2B1 GLU 115 HB3 0.03 0.00 0.07 -0.04 1.99 2.05 3gj2B1 GLU 115 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 3gj2B1 GLU 115 HG3 0.01 0.11 -0.44 -0.04 2.34 1.98 3gj2B1 GLY 116 H 0.06 0.18 0.04 -0.55 8.43 8.16 3gj2B1 GLY 116 HA2 0.03 0.06 0.31 -0.51 4.01 3.90 3gj2B1 GLY 116 HA3 0.04 0.04 0.64 -0.51 4.01 4.22 3gj2B1 ASP 117 H 0.05 0.13 0.18 -0.55 8.40 8.21 3gj2B1 ASP 117 HA 0.12 0.20 0.61 -0.75 4.63 4.81 3gj2B1 ASP 117 HB2 0.04 -0.04 0.12 -0.04 2.71 2.79 3gj2B1 ASP 117 HB3 0.06 0.05 0.20 -0.04 2.70 2.97 3gj2B1 THR 118 H 0.11 0.28 -0.32 -0.55 8.28 7.79 3gj2B1 THR 118 HA 0.04 0.26 0.77 -0.75 4.39 4.71 3gj2B1 THR 118 HB 0.02 0.05 0.07 -0.04 4.32 4.42 3gj2B1 THR 118 HG23 -0.02 0.02 -0.37 -0.04 1.22 0.80 3gj2B1 LEU 119 H -0.10 0.62 0.27 -0.55 8.37 8.61 3gj2B1 LEU 119 HA -0.59 0.09 0.53 -0.75 4.35 3.63 3gj2B1 LEU 119 HB2 -0.47 0.03 0.01 -0.04 1.64 1.17 3gj2B1 LEU 119 HB3 0.11 0.00 0.11 -0.04 1.64 1.82 3gj2B1 LEU 119 HG 0.02 -0.02 -0.15 -0.04 1.64 1.45 3gj2B1 LEU 119 HD13 0.14 -0.00 -0.31 -0.04 0.93 0.71 3gj2B1 LEU 119 HD23 -0.41 0.01 -0.21 -0.04 0.89 0.23 3gj2B1 VAL 120 H -0.13 0.62 0.30 -0.55 8.24 8.48 3gj2B1 VAL 120 HA -0.01 0.27 1.03 -0.75 4.13 4.66 3gj2B1 VAL 120 HB -0.02 0.05 0.11 -0.04 2.12 2.22 3gj2B1 VAL 120 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.73 3gj2B1 VAL 120 HG23 -0.02 0.00 -0.18 -0.04 0.95 0.72 3gj2B1 ASN 121 H 0.04 0.67 0.40 -0.55 8.53 9.10 3gj2B1 ASN 121 HA 0.03 0.24 0.99 -0.75 4.76 5.26 3gj2B1 ASN 121 HB2 0.11 -0.03 0.01 -0.04 2.88 2.93 3gj2B1 ASN 121 HB3 0.14 -0.07 0.27 -0.04 2.79 3.09 3gj2B1 ASN 121 HD21 0.19 0.19 -0.10 -0.04 7.03 7.28 3gj2B1 ASN 121 HD22 0.23 0.27 -0.04 -0.04 7.74 8.16 3gj2B1 ARG 122 H 0.04 0.68 0.33 -0.55 8.46 8.95 3gj2B1 ARG 122 HA 0.06 0.19 1.18 -0.75 4.34 5.01 3gj2B1 ARG 122 HB2 0.03 -0.01 0.24 -0.04 1.90 2.12 3gj2B1 ARG 122 HB3 0.03 -0.00 0.02 -0.04 1.80 1.80 3gj2B1 ARG 122 HG2 0.03 -0.01 -0.06 -0.04 1.67 1.59 3gj2B1 ARG 122 HG3 0.02 0.01 -0.15 -0.04 1.67 1.51 3gj2B1 ARG 122 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 3gj2B1 ARG 122 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.16 3gj2B1 ILE 123 H 0.07 0.63 0.48 -0.55 8.25 8.88 3gj2B1 ILE 123 HA 0.05 0.30 1.09 -0.75 4.18 4.87 3gj2B1 ILE 123 HB 0.09 -0.09 0.06 -0.04 1.89 1.90 3gj2B1 ILE 123 HG12 0.11 0.06 -0.24 -0.04 1.49 1.38 3gj2B1 ILE 123 HG13 0.11 -0.11 -0.57 -0.04 1.21 0.60 3gj2B1 ILE 123 HG23 0.02 -0.02 -0.32 -0.04 0.93 0.56 3gj2B1 ILE 123 HD13 0.25 0.01 -0.25 -0.04 0.88 0.85 3gj2B1 GLU 124 H 0.01 0.67 0.46 -0.55 8.60 9.20 3gj2B1 GLU 124 HA -0.05 0.21 1.02 -0.75 4.29 4.71 3gj2B1 GLU 124 HB2 -0.01 -0.06 0.13 -0.04 2.09 2.12 3gj2B1 GLU 124 HB3 -0.03 -0.00 0.13 -0.04 1.99 2.04 3gj2B1 GLU 124 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.26 3gj2B1 GLU 124 HG3 0.01 -0.04 -0.15 -0.04 2.34 2.12 3gj2B1 LEU 125 H -0.12 0.72 0.47 -0.55 8.37 8.88 3gj2B1 LEU 125 HA -0.05 0.28 1.08 -0.75 4.35 4.91 3gj2B1 LEU 125 HB2 -0.13 0.01 -0.18 -0.04 1.64 1.29 3gj2B1 LEU 125 HB3 -0.22 -0.08 0.02 -0.04 1.64 1.31 3gj2B1 LEU 125 HG -0.17 0.06 -0.11 -0.04 1.64 1.38 3gj2B1 LEU 125 HD13 -0.47 -0.01 -0.20 -0.04 0.93 0.21 3gj2B1 LEU 125 HD23 -0.36 -0.02 -0.44 -0.04 0.89 0.02 3gj2B1 LYS 126 H 0.01 0.62 0.38 -0.55 8.42 8.88 3gj2B1 LYS 126 HA 0.01 0.25 1.08 -0.75 4.32 4.90 3gj2B1 LYS 126 HB2 0.01 0.02 -0.07 -0.04 1.87 1.79 3gj2B1 LYS 126 HB3 0.04 -0.00 0.19 -0.04 1.79 1.98 3gj2B1 LYS 126 HG2 0.04 -0.04 -0.05 -0.04 1.46 1.38 3gj2B1 LYS 126 HG3 0.07 0.04 -0.12 -0.04 1.46 1.40 3gj2B1 LYS 126 HD2 0.02 0.02 0.06 -0.04 1.69 1.75 3gj2B1 LYS 126 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3gj2B1 LYS 126 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 3gj2B1 LYS 126 HE3 0.04 -0.04 -0.07 -0.04 2.99 2.89 3gj2B1 GLY 127 H 0.11 0.95 0.59 -0.55 8.43 9.53 3gj2B1 GLY 127 HA2 0.46 0.42 1.27 -0.51 4.01 5.65 3gj2B1 GLY 127 HA3 0.46 -0.06 0.42 -0.51 4.01 4.32 3gj2B1 ILE 128 H 0.30 0.56 0.40 -0.55 8.25 8.97 3gj2B1 ILE 128 HA 0.19 0.05 1.04 -0.75 4.18 4.71 3gj2B1 ILE 128 HB 0.05 -0.01 0.11 -0.04 1.89 2.00 3gj2B1 ILE 128 HG12 0.06 0.06 0.01 -0.04 1.49 1.59 3gj2B1 ILE 128 HG13 -0.00 -0.03 -0.20 -0.04 1.21 0.93 3gj2B1 ILE 128 HG23 0.08 0.02 -0.26 -0.04 0.93 0.73 3gj2B1 ILE 128 HD13 0.01 0.02 -0.05 -0.04 0.88 0.81 3gj2B1 ASP 129 H 0.08 0.19 0.21 -0.55 8.40 8.33 3gj2B1 ASP 129 HA -0.01 0.09 0.34 -0.75 4.63 4.30 3gj2B1 ASP 129 HB2 -0.12 0.20 -0.39 -0.04 2.71 2.35 3gj2B1 ASP 129 HB3 -0.11 0.03 0.16 -0.04 2.70 2.74 3gj2B1 PHE 130 H 0.27 0.00 -0.29 -0.55 8.34 7.77 3gj2B1 PHE 130 HA -0.02 -0.01 0.90 -0.75 4.62 4.73 3gj2B1 PHE 130 HB2 0.01 0.03 -0.04 -0.04 3.15 3.11 3gj2B1 PHE 130 HB3 -0.05 0.04 -0.03 -0.04 3.06 2.98 3gj2B1 PHE 130 HD2 -0.06 -0.09 -0.10 -0.04 7.28 6.98 3gj2B1 PHE 130 HE2 -0.29 0.07 -0.09 -0.04 7.38 7.03 3gj2B1 PHE 130 HZ -0.43 0.06 -0.36 -0.04 7.32 6.54 3gj2B1 LYS 131 H 0.08 0.07 0.22 -0.55 8.42 8.24 3gj2B1 LYS 131 HA 0.04 0.17 0.68 -0.75 4.32 4.46 3gj2B1 LYS 131 HB2 0.04 -0.14 0.20 -0.04 1.87 1.93 3gj2B1 LYS 131 HB3 0.02 -0.01 0.02 -0.04 1.79 1.78 3gj2B1 LYS 131 HG2 0.01 0.06 0.04 -0.04 1.46 1.53 3gj2B1 LYS 131 HG3 -0.00 0.00 0.15 -0.04 1.46 1.56 3gj2B1 LYS 131 HD2 0.00 0.03 0.17 -0.04 1.69 1.85 3gj2B1 LYS 131 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 3gj2B1 LYS 131 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 3gj2B1 LYS 131 HE3 -0.02 0.03 0.03 -0.04 2.99 2.98 3gj2B1 GLU 132 H 0.04 0.20 0.16 -0.55 8.60 8.45 3gj2B1 GLU 132 HA 0.04 0.11 0.16 -0.75 4.29 3.85 3gj2B1 GLU 132 HB2 0.03 -0.04 0.10 -0.04 2.09 2.13 3gj2B1 GLU 132 HB3 0.03 0.09 0.02 -0.04 1.99 2.08 3gj2B1 GLU 132 HG2 0.06 0.04 0.02 -0.04 2.34 2.43 3gj2B1 GLU 132 HG3 0.04 -0.02 0.09 -0.04 2.34 2.41 3gj2B1 ASP 133 H 0.02 0.00 -0.21 -0.55 8.40 7.66 3gj2B1 ASP 133 HA 0.01 0.39 0.96 -0.75 4.63 5.24 3gj2B1 ASP 133 HB2 0.01 -0.02 -0.06 -0.04 2.71 2.60 3gj2B1 ASP 133 HB3 0.01 -0.03 0.10 -0.04 2.70 2.74 3gj2B1 GLY 134 H 0.02 0.22 -0.36 -0.55 8.43 7.76 3gj2B1 GLY 134 HA2 0.01 0.20 0.64 -0.51 4.01 4.35 3gj2B1 GLY 134 HA3 0.02 -0.04 0.37 -0.51 4.01 3.84 3gj2B1 ASN 135 H -0.01 0.21 0.09 -0.55 8.53 8.28 3gj2B1 ASN 135 HA -0.03 0.11 0.27 -0.75 4.76 4.36 3gj2B1 ASN 135 HB2 -0.01 0.02 0.05 -0.04 2.88 2.89 3gj2B1 ASN 135 HB3 -0.03 0.02 -0.08 -0.04 2.79 2.65 3gj2B1 ASN 135 HD21 0.02 0.03 -0.06 -0.04 7.03 6.98 3gj2B1 ASN 135 HD22 0.04 0.02 -0.04 -0.04 7.74 7.72 3gj2B1 ILE 136 H -0.09 -0.01 -0.34 -0.55 8.25 7.26 3gj2B1 ILE 136 HA -0.34 0.16 0.49 -0.75 4.18 3.73 3gj2B1 ILE 136 HB -0.20 -0.11 0.11 -0.04 1.89 1.65 3gj2B1 ILE 136 HG12 -1.05 0.06 -0.07 -0.04 1.49 0.38 3gj2B1 ILE 136 HG13 -0.58 0.05 -0.11 -0.04 1.21 0.52 3gj2B1 ILE 136 HG23 -0.72 0.04 -0.13 -0.04 0.93 0.07 3gj2B1 ILE 136 HD13 -0.17 -0.05 -0.06 -0.04 0.88 0.55 3gj2B1 LEU 137 H -0.09 0.03 -0.04 -0.55 8.37 7.71 3gj2B1 LEU 137 HA -0.16 0.22 0.31 -0.75 4.35 3.96 3gj2B1 LEU 137 HB2 -0.00 0.16 0.02 -0.04 1.64 1.78 3gj2B1 LEU 137 HB3 -0.02 0.11 0.04 -0.04 1.64 1.73 3gj2B1 LEU 137 HG -0.13 -0.21 -0.10 -0.04 1.64 1.16 3gj2B1 LEU 137 HD13 0.07 -0.01 -0.21 -0.04 0.93 0.74 3gj2B1 LEU 137 HD23 -0.21 0.02 -0.10 -0.04 0.89 0.56 3gj2B1 GLY 138 H -0.04 0.18 -0.50 -0.55 8.43 7.53 3gj2B1 GLY 138 HA2 0.04 0.15 0.62 -0.51 4.01 4.31 3gj2B1 GLY 138 HA3 0.01 0.01 0.19 -0.51 4.01 3.71 3gj2B1 HIS 139 H -0.12 0.31 -0.65 -0.55 8.41 7.41 3gj2B1 HIS 139 HA -0.07 -0.01 0.31 -0.75 4.63 4.11 3gj2B1 HIS 139 HB2 -0.05 0.11 -0.27 -0.04 3.26 3.01 3gj2B1 HIS 139 HB3 -0.03 -0.07 0.13 -0.04 3.20 3.18 3gj2B1 HIS 139 HD2 -0.13 0.25 -0.24 -0.04 6.97 6.81 3gj2B1 HIS 139 HE1 -0.21 0.11 -0.54 -0.04 7.75 7.06 3gj2B1 LYS 140 H -0.05 0.49 0.01 -0.55 8.42 8.31 3gj2B1 LYS 140 HA 0.03 0.25 0.69 -0.75 4.32 4.54 3gj2B1 LYS 140 HB2 -0.01 -0.10 0.04 -0.04 1.87 1.76 3gj2B1 LYS 140 HB3 0.01 -0.16 0.12 -0.04 1.79 1.72 3gj2B1 LYS 140 HG2 0.02 0.13 -0.23 -0.04 1.46 1.34 3gj2B1 LYS 140 HG3 0.00 0.01 -0.47 -0.04 1.46 0.97 3gj2B1 LYS 140 HD2 0.00 -0.14 -0.23 -0.04 1.69 1.29 3gj2B1 LYS 140 HD3 0.01 -0.07 -0.08 -0.04 1.68 1.50 3gj2B1 LYS 140 HE2 0.01 0.03 -0.08 -0.04 2.99 2.91 3gj2B1 LYS 140 HE3 0.01 0.10 -0.22 -0.04 2.99 2.84 3gj2B1 LEU 141 H -0.02 0.14 -0.18 -0.55 8.37 7.76 3gj2B1 LEU 141 HA 0.03 0.07 0.50 -0.75 4.35 4.19 3gj2B1 LEU 141 HB2 -0.06 -0.04 0.04 -0.04 1.64 1.54 3gj2B1 LEU 141 HB3 0.02 0.19 -0.12 -0.04 1.64 1.69 3gj2B1 LEU 141 HG -0.01 0.06 -0.14 -0.04 1.64 1.51 3gj2B1 LEU 141 HD13 -0.12 -0.03 -0.18 -0.04 0.93 0.57 3gj2B1 LEU 141 HD23 -0.38 -0.00 -0.12 -0.04 0.89 0.35 3gj2B1 GLU 142 H 0.07 0.52 0.23 -0.55 8.60 8.87 3gj2B1 GLU 142 HA 0.10 0.05 0.46 -0.75 4.29 4.15 3gj2B1 GLU 142 HB2 0.08 0.00 -0.02 -0.04 2.09 2.11 3gj2B1 GLU 142 HB3 0.09 0.01 -0.09 -0.04 1.99 1.95 3gj2B1 GLU 142 HG2 0.06 -0.11 -0.36 -0.04 2.34 1.89 3gj2B1 GLU 142 HG3 0.05 -0.00 -0.33 -0.04 2.34 2.02 3gj2B1 TYR 143 H 0.22 0.15 0.09 -0.55 8.29 8.20 3gj2B1 TYR 143 HA 0.12 0.10 0.75 -0.75 4.56 4.78 3gj2B1 TYR 143 HB2 0.08 0.04 0.11 -0.04 3.06 3.24 3gj2B1 TYR 143 HB3 0.05 0.00 0.22 -0.04 2.98 3.21 3gj2B1 TYR 143 HD2 0.09 -0.01 0.00 -0.04 7.15 7.19 3gj2B1 TYR 143 HE2 -0.04 -0.08 -0.20 -0.04 6.85 6.49 3gj2B1 ASN 144 H 0.07 0.51 0.08 -0.55 8.53 8.65 3gj2B1 ASN 144 HA -0.02 0.11 0.70 -0.75 4.76 4.80 3gj2B1 ASN 144 HB2 0.06 -0.04 0.12 -0.04 2.88 2.98 3gj2B1 ASN 144 HB3 0.07 0.13 -0.19 -0.04 2.79 2.76 3gj2B1 ASN 144 HD21 0.06 -0.02 -0.13 -0.04 7.03 6.89 3gj2B1 ASN 144 HD22 0.06 0.06 -0.12 -0.04 7.74 7.69 3gj2B1 TYR 145 H 0.13 0.32 0.21 -0.55 8.29 8.40 3gj2B1 TYR 145 HA 0.11 0.08 0.82 -0.75 4.56 4.81 3gj2B1 TYR 145 HB2 0.02 -0.09 -0.49 -0.04 3.06 2.46 3gj2B1 TYR 145 HB3 0.06 0.19 -0.13 -0.04 2.98 3.05 3gj2B1 TYR 145 HD2 0.14 0.13 -0.03 -0.04 7.15 7.35 3gj2B1 TYR 145 HE2 0.22 0.14 -0.04 -0.04 6.85 7.13 3gj2B1 ASN 146 H -0.33 0.13 0.19 -0.55 8.53 7.97 3gj2B1 ASN 146 HA -0.03 0.24 0.96 -0.75 4.76 5.17 3gj2B1 ASN 146 HB2 -0.29 -0.00 0.14 -0.04 2.88 2.69 3gj2B1 ASN 146 HB3 -0.22 0.00 0.21 -0.04 2.79 2.75 3gj2B1 ASN 146 HD21 -0.03 -0.08 -0.07 -0.04 7.03 6.81 3gj2B1 ASN 146 HD22 -0.08 0.27 0.10 -0.04 7.74 7.99 3gj2B1 SER 147 H -0.16 0.08 0.23 -0.55 8.46 8.07 3gj2B1 SER 147 HA 0.00 0.00 0.88 -0.75 4.49 4.62 3gj2B1 SER 147 HB2 -0.02 0.00 0.11 -0.04 3.95 4.00 3gj2B1 SER 147 HB3 -0.02 0.00 0.17 -0.04 3.93 4.04 3gj2B1 HIS 148 H 0.09 0.61 0.34 -0.55 8.41 8.90 3gj2B1 HIS 148 HA -0.00 0.14 0.87 -0.75 4.63 4.88 3gj2B1 HIS 148 HB2 -0.07 -0.01 -0.11 -0.04 3.26 3.03 3gj2B1 HIS 148 HB3 -0.04 0.05 -0.03 -0.04 3.20 3.14 3gj2B1 HIS 148 HD2 -0.04 0.15 0.14 -0.04 6.97 7.18 3gj2B1 HIS 148 HE1 -0.52 -0.04 -0.02 -0.04 7.75 7.12 3gj2B1 ASN 149 H 0.07 0.18 0.20 -0.55 8.53 8.43 3gj2B1 ASN 149 HA 0.03 0.33 1.05 -0.75 4.76 5.41 3gj2B1 ASN 149 HB2 -0.04 -0.02 0.10 -0.04 2.88 2.88 3gj2B1 ASN 149 HB3 -0.57 0.01 -0.11 -0.04 2.79 2.09 3gj2B1 ASN 149 HD21 -0.10 0.01 -0.06 -0.04 7.03 6.84 3gj2B1 ASN 149 HD22 -0.22 0.01 -0.03 -0.04 7.74 7.45 3gj2B1 VAL 150 H -0.07 0.74 0.29 -0.55 8.24 8.65 3gj2B1 VAL 150 HA -0.27 0.13 0.70 -0.75 4.13 3.94 3gj2B1 VAL 150 HB -0.11 -0.06 0.20 -0.04 2.12 2.11 3gj2B1 VAL 150 HG13 -0.16 0.01 -0.24 -0.04 0.97 0.53 3gj2B1 VAL 150 HG23 -1.24 0.01 -0.20 -0.04 0.95 -0.53 3gj2B1 TYR 151 H 0.22 0.25 0.17 -0.55 8.29 8.38 3gj2B1 TYR 151 HA 0.03 0.17 0.80 -0.75 4.56 4.80 3gj2B1 TYR 151 HB2 -0.00 0.01 0.25 -0.04 3.06 3.28 3gj2B1 TYR 151 HB3 -0.00 0.05 0.09 -0.04 2.98 3.07 3gj2B1 TYR 151 HD2 -0.01 0.08 -0.02 -0.04 7.15 7.16 3gj2B1 TYR 151 HE2 -0.15 -0.01 -0.05 -0.04 6.85 6.60 3gj2B1 ILE 152 H -0.15 0.60 0.42 -0.55 8.25 8.58 3gj2B1 ILE 152 HA -0.00 0.24 0.96 -0.75 4.18 4.62 3gj2B1 ILE 152 HB -0.58 -0.03 0.05 -0.04 1.89 1.28 3gj2B1 ILE 152 HG12 -0.15 0.04 -0.10 -0.04 1.49 1.24 3gj2B1 ILE 152 HG13 -0.04 -0.03 -0.12 -0.04 1.21 0.98 3gj2B1 ILE 152 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.65 3gj2B1 ILE 152 HD13 0.21 -0.01 -0.18 -0.04 0.88 0.86 3gj2B1 THR 153 H -0.01 0.72 0.40 -0.55 8.28 8.84 3gj2B1 THR 153 HA 0.03 0.12 0.79 -0.75 4.39 4.57 3gj2B1 THR 153 HB 0.02 0.03 0.12 -0.04 4.32 4.45 3gj2B1 THR 153 HG23 0.04 -0.01 -0.14 -0.04 1.22 1.07 3gj2B1 ALA 154 H 0.02 0.17 0.13 -0.55 8.40 8.17 3gj2B1 ALA 154 HA -0.08 0.17 0.81 -0.75 4.34 4.48 3gj2B1 ALA 154 HB3 0.00 0.05 0.07 -0.04 1.41 1.50 3gj2B1 ASP 155 H -0.10 0.85 0.23 -0.55 8.40 8.83 3gj2B1 ASP 155 HA -0.02 0.12 0.74 -0.75 4.63 4.71 3gj2B1 ASP 155 HB2 -0.06 0.06 -0.22 -0.04 2.71 2.45 3gj2B1 ASP 155 HB3 -0.08 -0.01 -0.14 -0.04 2.70 2.42 3gj2B1 LYS 156 H -0.01 0.22 -0.05 -0.55 8.42 8.03 3gj2B1 LYS 156 HA -0.01 0.13 0.35 -0.75 4.32 4.04 3gj2B1 LYS 156 HB2 0.00 -0.03 0.09 -0.04 1.87 1.89 3gj2B1 LYS 156 HB3 0.00 0.06 0.03 -0.04 1.79 1.84 3gj2B1 LYS 156 HG2 0.01 0.06 0.00 -0.04 1.46 1.48 3gj2B1 LYS 156 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.36 3gj2B1 LYS 156 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 3gj2B1 LYS 156 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 3gj2B1 GLN 157 H -0.00 0.05 -0.15 -0.55 8.47 7.82 3gj2B1 GLN 157 HA 0.00 0.08 0.26 -0.75 4.36 3.94 3gj2B1 GLN 157 HB2 -0.00 -0.02 0.01 -0.04 2.15 2.10 3gj2B1 GLN 157 HB3 0.00 0.05 -0.00 -0.04 2.02 2.03 3gj2B1 GLN 157 HG2 0.00 0.03 0.03 -0.04 2.40 2.42 3gj2B1 GLN 157 HG3 0.00 -0.08 0.06 -0.04 2.39 2.33 3gj2B1 GLN 157 HE21 0.00 0.01 -0.01 -0.04 6.97 6.94 3gj2B1 GLN 157 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 3gj2B1 LYS 158 H -0.01 0.05 -0.40 -0.55 8.42 7.51 3gj2B1 LYS 158 HA 0.01 0.18 0.54 -0.75 4.32 4.30 3gj2B1 LYS 158 HB2 -0.02 -0.00 0.00 -0.04 1.87 1.81 3gj2B1 LYS 158 HB3 0.01 0.05 0.09 -0.04 1.79 1.90 3gj2B1 LYS 158 HG2 0.01 0.05 -0.14 -0.04 1.46 1.34 3gj2B1 LYS 158 HG3 -0.00 -0.13 -0.10 -0.04 1.46 1.18 3gj2B1 LYS 158 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 3gj2B1 LYS 158 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 3gj2B1 LYS 158 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 3gj2B1 LYS 158 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 3gj2B1 ASN 159 H 0.00 0.30 -0.47 -0.55 8.53 7.82 3gj2B1 ASN 159 HA 0.02 -0.01 0.32 -0.75 4.76 4.33 3gj2B1 ASN 159 HB2 0.03 -0.01 -0.09 -0.04 2.88 2.78 3gj2B1 ASN 159 HB3 0.05 0.18 0.05 -0.04 2.79 3.02 3gj2B1 ASN 159 HD21 0.07 0.00 0.04 -0.04 7.03 7.11 3gj2B1 ASN 159 HD22 0.07 0.06 0.08 -0.04 7.74 7.91 3gj2B1 GLY 160 H -0.08 0.34 -0.08 -0.55 8.43 8.06 3gj2B1 GLY 160 HA2 -0.40 0.10 0.77 -0.51 4.01 3.97 3gj2B1 GLY 160 HA3 -0.29 0.31 0.37 -0.51 4.01 3.89 3gj2B1 ILE 161 H -0.55 0.48 0.37 -0.55 8.25 8.00 3gj2B1 ILE 161 HA -0.23 0.11 1.17 -0.75 4.18 4.47 3gj2B1 ILE 161 HB -0.25 0.09 0.13 -0.04 1.89 1.83 3gj2B1 ILE 161 HG12 -1.42 0.00 -0.05 -0.04 1.49 -0.02 3gj2B1 ILE 161 HG13 -0.46 -0.08 -0.03 -0.04 1.21 0.60 3gj2B1 ILE 161 HG23 -0.58 -0.02 -0.20 -0.04 0.93 0.09 3gj2B1 ILE 161 HD13 -0.46 -0.01 -0.14 -0.04 0.88 0.23 3gj2B1 LYS 162 H -0.08 0.71 0.41 -0.55 8.42 8.90 3gj2B1 LYS 162 HA -0.01 0.23 0.88 -0.75 4.32 4.66 3gj2B1 LYS 162 HB2 0.00 -0.05 0.02 -0.04 1.87 1.80 3gj2B1 LYS 162 HB3 0.04 0.03 0.15 -0.04 1.79 1.97 3gj2B1 ALA 163 H 0.07 0.61 0.39 -0.55 8.40 8.92 3gj2B1 ALA 163 HA 0.08 0.28 0.85 -0.75 4.34 4.80 3gj2B1 ALA 163 HB3 0.18 -0.03 -0.15 -0.04 1.41 1.37 3gj2B1 ASN 164 H 0.08 0.31 0.30 -0.55 8.53 8.68 3gj2B1 ASN 164 HA -0.27 0.27 0.54 -0.75 4.76 4.55 3gj2B1 ASN 164 HB2 -1.34 0.13 0.35 -0.04 2.88 1.97 3gj2B1 ASN 164 HB3 -0.57 -0.01 0.21 -0.04 2.79 2.38 3gj2B1 ASN 164 HD21 -0.11 -0.04 -0.03 -0.04 7.03 6.81 3gj2B1 ASN 164 HD22 -0.37 0.02 -0.10 -0.04 7.74 7.25 3gj2B1 PHE 165 H -0.51 0.59 0.43 -0.55 8.34 8.29 3gj2B1 PHE 165 HA -0.07 0.10 0.73 -0.75 4.62 4.62 3gj2B1 PHE 165 HB2 -0.08 0.02 0.09 -0.04 3.15 3.14 3gj2B1 PHE 165 HB3 -0.02 0.07 0.09 -0.04 3.06 3.16 3gj2B1 PHE 165 HD2 -0.23 -0.02 -0.41 -0.04 7.28 6.59 3gj2B1 PHE 165 HE2 -0.35 0.00 -0.22 -0.04 7.38 6.77 3gj2B1 PHE 165 HZ -0.09 0.04 -0.19 -0.04 7.32 7.04 3gj2B1 LYS 166 H 0.08 0.22 0.20 -0.55 8.42 8.36 3gj2B1 LYS 166 HA -0.14 0.23 1.10 -0.75 4.32 4.75 3gj2B1 LYS 166 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.93 3gj2B1 LYS 166 HB3 -0.05 -0.00 -0.10 -0.04 1.79 1.60 3gj2B1 LYS 166 HG2 -0.07 -0.01 -0.07 -0.04 1.46 1.27 3gj2B1 LYS 166 HG3 -0.06 -0.02 -0.18 -0.04 1.46 1.16 3gj2B1 LYS 166 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 3gj2B1 LYS 166 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.54 3gj2B1 LYS 166 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 3gj2B1 LYS 166 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 3gj2B1 ILE 167 H -0.22 0.71 0.31 -0.55 8.25 8.51 3gj2B1 ILE 167 HA -0.91 0.10 0.57 -0.75 4.18 3.19 3gj2B1 ILE 167 HB -0.32 0.00 0.14 -0.04 1.89 1.68 3gj2B1 ILE 167 HG12 -0.79 0.02 -0.12 -0.04 1.49 0.56 3gj2B1 ILE 167 HG13 -0.42 -0.00 -0.09 -0.04 1.21 0.65 3gj2B1 ILE 167 HG23 -0.79 -0.00 -0.25 -0.04 0.93 -0.15 3gj2B1 ILE 167 HD13 -0.59 0.02 -0.15 -0.04 0.88 0.11 3gj2B1 ARG 168 H 0.31 0.19 0.10 -0.55 8.46 8.51 3gj2B1 ARG 168 HA -0.05 0.00 0.69 -0.75 4.34 4.22 3gj2B1 ARG 168 HB2 0.04 0.00 0.15 -0.04 1.90 2.06 3gj2B1 ARG 168 HB3 0.00 0.00 -0.04 -0.04 1.80 1.72 3gj2B1 ARG 168 HG2 0.01 0.00 -0.15 -0.04 1.67 1.50 3gj2B1 ARG 168 HG3 0.10 0.06 -0.12 -0.04 1.67 1.68 3gj2B1 ARG 168 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.15 3gj2B1 ARG 168 HD3 0.01 0.01 -0.01 -0.04 3.22 3.20 3gj2B1 HIS 169 H 0.02 0.83 0.20 -0.55 8.41 8.91 3gj2B1 HIS 169 HA -0.05 0.15 0.83 -0.75 4.63 4.80 3gj2B1 HIS 169 HB2 0.07 0.06 0.16 -0.04 3.26 3.51 3gj2B1 HIS 169 HB3 0.05 0.04 -0.08 -0.04 3.20 3.17 3gj2B1 HIS 169 HD2 -0.02 0.07 -0.06 -0.04 6.97 6.92 3gj2B1 HIS 169 HE1 0.29 0.02 -0.14 -0.04 7.75 7.88 3gj2B1 ASN 170 H 0.07 0.17 0.06 -0.55 8.53 8.28 3gj2B1 ASN 170 HA 0.05 0.14 0.50 -0.75 4.76 4.70 3gj2B1 ASN 170 HB2 0.05 -0.05 0.04 -0.04 2.88 2.89 3gj2B1 ASN 170 HB3 0.04 0.11 -0.03 -0.04 2.79 2.87 3gj2B1 ASN 170 HD21 0.01 0.00 -0.06 -0.04 7.03 6.94 3gj2B1 ASN 170 HD22 0.03 0.01 -0.06 -0.04 7.74 7.68 3gj2B1 ILE 171 H 0.04 0.72 0.27 -0.55 8.25 8.73 3gj2B1 ILE 171 HA 0.04 0.20 0.66 -0.75 4.18 4.33 3gj2B1 ILE 171 HB 0.03 -0.07 -0.11 -0.04 1.89 1.70 3gj2B1 ILE 171 HG12 0.06 0.04 -0.27 -0.04 1.49 1.27 3gj2B1 ILE 171 HG13 0.04 -0.02 -0.26 -0.04 1.21 0.93 3gj2B1 ILE 171 HG23 0.02 -0.05 -0.03 -0.04 0.93 0.83 3gj2B1 ILE 171 HD13 0.04 0.01 -0.29 -0.04 0.88 0.60 3gj2B1 GLU 172 H 0.03 0.80 0.28 -0.55 8.60 9.17 3gj2B1 GLU 172 HA 0.04 0.00 0.37 -0.75 4.29 3.94 3gj2B1 GLU 172 HB2 0.03 0.00 0.06 -0.04 2.09 2.14 3gj2B1 GLU 172 HB3 0.04 0.00 0.05 -0.04 1.99 2.03 3gj2B1 GLU 172 HG2 0.02 -0.10 0.11 -0.04 2.34 2.34 3gj2B1 GLU 172 HG3 0.02 -0.01 -0.17 -0.04 2.34 2.14 3gj2B1 ASP 173 H 0.02 0.05 -0.36 -0.55 8.40 7.56 3gj2B1 ASP 173 HA 0.02 0.24 0.72 -0.75 4.63 4.86 3gj2B1 ASP 173 HB2 0.01 0.06 0.16 -0.04 2.71 2.90 3gj2B1 ASP 173 HB3 0.02 0.03 0.04 -0.04 2.70 2.74 3gj2B1 GLY 174 H 0.02 0.43 -0.43 -0.55 8.43 7.90 3gj2B1 GLY 174 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 3gj2B1 GLY 174 HA3 0.02 0.11 0.59 -0.51 4.01 4.22 3gj2B1 SER 175 H 0.02 -0.07 -0.39 -0.55 8.46 7.48 3gj2B1 SER 175 HA 0.02 0.17 0.53 -0.75 4.49 4.45 3gj2B1 SER 175 HB2 0.02 -0.00 0.10 -0.04 3.95 4.03 3gj2B1 SER 175 HB3 0.02 0.07 -0.00 -0.04 3.93 3.97 3gj2B1 VAL 176 H 0.03 0.27 0.14 -0.55 8.24 8.13 3gj2B1 VAL 176 HA 0.04 0.22 0.81 -0.75 4.13 4.45 3gj2B1 VAL 176 HB 0.02 -0.02 0.02 -0.04 2.12 2.10 3gj2B1 VAL 176 HG13 0.02 -0.02 -0.27 -0.04 0.97 0.66 3gj2B1 VAL 176 HG23 0.02 0.02 -0.25 -0.04 0.95 0.70 3gj2B1 GLN 177 H 0.10 0.85 0.26 -0.55 8.47 9.13 3gj2B1 GLN 177 HA 0.08 0.13 0.88 -0.75 4.36 4.70 3gj2B1 GLN 177 HB2 0.09 -0.03 -0.02 -0.04 2.15 2.15 3gj2B1 GLN 177 HB3 0.17 0.05 0.11 -0.04 2.02 2.31 3gj2B1 GLN 177 HG2 0.14 -0.08 -0.12 -0.04 2.40 2.30 3gj2B1 GLN 177 HG3 0.35 0.03 -0.29 -0.04 2.39 2.43 3gj2B1 GLN 177 HE21 0.12 0.46 0.06 -0.04 6.97 7.57 3gj2B1 GLN 177 HE22 0.19 0.23 0.05 -0.04 7.69 8.13 3gj2B1 LEU 178 H 0.06 0.17 0.17 -0.55 8.37 8.22 3gj2B1 LEU 178 HA -0.02 0.30 0.81 -0.75 4.35 4.69 3gj2B1 LEU 178 HB2 0.00 -0.04 0.15 -0.04 1.64 1.71 3gj2B1 LEU 178 HB3 -0.03 0.02 0.00 -0.04 1.64 1.59 3gj2B1 LEU 178 HG 0.01 -0.02 -0.08 -0.04 1.64 1.51 3gj2B1 LEU 178 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 3gj2B1 LEU 178 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.69 3gj2B1 ALA 179 H -0.12 0.61 0.27 -0.55 8.40 8.61 3gj2B1 ALA 179 HA -0.32 0.29 0.86 -0.75 4.34 4.40 3gj2B1 ALA 179 HB3 -0.34 -0.01 -0.05 -0.04 1.41 0.97 3gj2B1 ASP 180 H -0.17 0.61 0.21 -0.55 8.40 8.49 3gj2B1 ASP 180 HA -0.12 0.07 0.66 -0.75 4.63 4.48 3gj2B1 ASP 180 HB2 -0.05 0.00 0.16 -0.04 2.71 2.78 3gj2B1 ASP 180 HB3 -0.03 -0.05 0.21 -0.04 2.70 2.79 3gj2B1 HIS 181 H -0.31 0.69 0.51 -0.55 8.41 8.76 3gj2B1 HIS 181 HA -0.30 0.28 0.95 -0.75 4.63 4.81 3gj2B1 HIS 181 HB2 -1.79 0.02 0.21 -0.04 3.26 1.66 3gj2B1 HIS 181 HB3 -0.95 0.03 -0.13 -0.04 3.20 2.10 3gj2B1 HIS 181 HD2 -0.09 0.04 -0.19 -0.04 6.97 6.68 3gj2B1 HIS 181 HE1 -0.20 -0.05 -0.10 -0.04 7.75 7.36 3gj2B1 TYR 182 H 0.01 0.64 0.43 -0.55 8.29 8.82 3gj2B1 TYR 182 HA -0.06 0.20 1.07 -0.75 4.56 5.03 3gj2B1 TYR 182 HB2 -0.07 -0.03 0.25 -0.04 3.06 3.17 3gj2B1 TYR 182 HB3 -0.03 0.03 0.07 -0.04 2.98 3.00 3gj2B1 TYR 182 HD2 -0.07 0.03 -0.08 -0.04 7.15 7.00 3gj2B1 TYR 182 HE2 -0.05 -0.03 -0.05 -0.04 6.85 6.69 3gj2B1 GLN 183 H 0.05 0.65 0.43 -0.55 8.47 9.06 3gj2B1 GLN 183 HA 0.10 0.37 1.12 -0.75 4.36 5.19 3gj2B1 GLN 183 HB2 0.19 -0.06 -0.21 -0.04 2.15 2.03 3gj2B1 GLN 183 HB3 0.17 -0.05 0.04 -0.04 2.02 2.14 3gj2B1 GLN 183 HG2 0.14 -0.01 -0.35 -0.04 2.40 2.14 3gj2B1 GLN 183 HG3 0.18 0.06 -0.12 -0.04 2.39 2.47 3gj2B1 GLN 183 HE21 0.27 -0.03 -0.18 -0.04 6.97 6.98 3gj2B1 GLN 183 HE22 0.24 0.01 -0.24 -0.04 7.69 7.66 3gj2B1 GLN 184 H 0.09 0.62 0.42 -0.55 8.47 9.05 3gj2B1 GLN 184 HA 0.01 0.23 0.86 -0.75 4.36 4.70 3gj2B1 GLN 184 HB2 0.03 0.02 0.11 -0.04 2.15 2.27 3gj2B1 GLN 184 HB3 0.05 -0.04 0.04 -0.04 2.02 2.03 3gj2B1 GLN 184 HG2 0.04 -0.01 -0.16 -0.04 2.40 2.22 3gj2B1 GLN 184 HG3 0.01 0.07 -0.03 -0.04 2.39 2.39 3gj2B1 GLN 184 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.88 3gj2B1 GLN 184 HE22 0.04 0.02 -0.06 -0.04 7.69 7.64 3gj2B1 ASN 185 H -0.10 0.60 0.34 -0.55 8.53 8.83 3gj2B1 ASN 185 HA 0.13 0.47 1.09 -0.75 4.76 5.69 3gj2B1 ASN 185 HB2 -0.37 -0.12 0.11 -0.04 2.88 2.45 3gj2B1 ASN 185 HB3 0.01 0.03 -0.02 -0.04 2.79 2.77 3gj2B1 ASN 185 HD21 0.27 -0.04 -0.14 -0.04 7.03 7.09 3gj2B1 ASN 185 HD22 -0.28 0.03 -0.14 -0.04 7.74 7.31 3gj2B1 THR 186 H 0.21 0.54 0.35 -0.55 8.28 8.83 3gj2B1 THR 186 HA 0.10 0.24 0.86 -0.75 4.39 4.84 3gj2B1 THR 186 HB 0.11 -0.08 0.04 -0.04 4.32 4.36 3gj2B1 THR 186 HG23 0.07 0.11 0.07 -0.04 1.22 1.43 3gj2B1 PRO 187 HA 0.22 0.09 0.63 -0.51 4.44 4.86 3gj2B1 PRO 187 HB2 0.10 0.13 0.04 -0.04 2.28 2.51 3gj2B1 PRO 187 HB3 0.08 -0.01 0.12 -0.04 2.02 2.17 3gj2B1 PRO 187 HG2 0.17 0.08 0.14 -0.04 2.03 2.38 3gj2B1 PRO 187 HG3 0.26 -0.07 0.11 -0.04 2.03 2.30 3gj2B1 PRO 187 HD2 0.15 0.15 0.25 -0.04 3.68 4.18 3gj2B1 PRO 187 HD3 0.30 0.12 0.23 -0.04 3.65 4.26 3gj2B1 ILE 188 H 0.11 0.58 0.28 -0.55 8.25 8.67 3gj2B1 ILE 188 HA 0.07 0.07 0.64 -0.75 4.18 4.21 3gj2B1 ILE 188 HB 0.06 0.14 -0.14 -0.04 1.89 1.90 3gj2B1 ILE 188 HG12 0.07 -0.04 -0.11 -0.04 1.49 1.37 3gj2B1 ILE 188 HG13 0.10 -0.11 -0.34 -0.04 1.21 0.82 3gj2B1 ILE 188 HG23 0.04 -0.04 -0.12 -0.04 0.93 0.78 3gj2B1 ILE 188 HD13 0.02 0.01 -0.11 -0.04 0.88 0.77 3gj2B1 GLY 189 H 0.05 0.10 0.05 -0.55 8.43 8.09 3gj2B1 GLY 189 HA2 0.03 0.13 0.57 -0.51 4.01 4.23 3gj2B1 GLY 189 HA3 0.03 -0.04 0.32 -0.51 4.01 3.80 3gj2B1 ASP 190 H 0.02 0.03 0.16 -0.55 8.40 8.07 3gj2B1 ASP 190 HA 0.03 0.00 0.59 -0.75 4.63 4.49 3gj2B1 ASP 190 HB2 0.02 0.00 0.10 -0.04 2.71 2.78 3gj2B1 ASP 190 HB3 0.02 0.00 -0.01 -0.04 2.70 2.66 3gj2B1 GLY 191 H 0.01 -0.06 -0.05 -0.55 8.43 7.79 3gj2B1 GLY 191 HA2 0.01 0.06 0.47 -0.51 4.01 4.04 3gj2B1 GLY 191 HA3 0.00 0.02 0.28 -0.51 4.01 3.79 3gj2B1 PRO 192 HA 0.01 0.08 0.30 -0.51 4.44 4.32 3gj2B1 PRO 192 HB2 -0.01 -0.01 0.06 -0.04 2.28 2.28 3gj2B1 PRO 192 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 3gj2B1 PRO 192 HG2 -0.00 0.00 0.10 -0.04 2.03 2.09 3gj2B1 PRO 192 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 3gj2B1 PRO 192 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 3gj2B1 PRO 192 HD3 0.00 0.04 0.25 -0.04 3.65 3.90 3gj2B1 VAL 193 H 0.02 0.14 0.17 -0.55 8.24 8.02 3gj2B1 VAL 193 HA -0.06 0.19 0.83 -0.75 4.13 4.33 3gj2B1 VAL 193 HB -0.12 -0.02 0.01 -0.04 2.12 1.95 3gj2B1 VAL 193 HG13 -0.07 0.06 -0.23 -0.04 0.97 0.69 3gj2B1 VAL 193 HG23 0.18 0.01 -0.11 -0.04 0.95 1.00 3gj2B1 LEU 194 H -0.08 0.10 0.07 -0.55 8.37 7.91 3gj2B1 LEU 194 HA -0.02 0.12 0.80 -0.75 4.35 4.50 3gj2B1 LEU 194 HB2 -0.09 -0.08 -0.24 -0.04 1.64 1.20 3gj2B1 LEU 194 HB3 -0.08 0.28 -0.17 -0.04 1.64 1.63 3gj2B1 LEU 194 HG -0.08 -0.09 -0.09 -0.04 1.64 1.34 3gj2B1 LEU 194 HD13 -0.12 0.02 -0.16 -0.04 0.93 0.63 3gj2B1 LEU 194 HD23 -0.07 0.05 -0.01 -0.04 0.89 0.82 3gj2B1 LEU 195 H 0.02 0.19 0.12 -0.55 8.37 8.15 3gj2B1 LEU 195 HA 0.06 0.17 0.73 -0.75 4.35 4.55 3gj2B1 LEU 195 HB2 0.02 -0.04 0.07 -0.04 1.64 1.65 3gj2B1 LEU 195 HB3 0.01 -0.02 0.00 -0.04 1.64 1.59 3gj2B1 LEU 195 HG 0.05 0.03 -0.21 -0.04 1.64 1.47 3gj2B1 LEU 195 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.79 3gj2B1 LEU 195 HD23 0.06 0.10 -0.33 -0.04 0.89 0.68 3gj2B1 PRO 196 HA 0.24 0.14 0.64 -0.51 4.44 4.95 3gj2B1 PRO 196 HB2 0.32 0.29 -0.02 -0.04 2.28 2.84 3gj2B1 PRO 196 HB3 0.22 0.25 0.11 -0.04 2.02 2.55 3gj2B1 PRO 196 HG2 0.13 -0.07 -0.25 -0.04 2.03 1.80 3gj2B1 PRO 196 HG3 0.17 -0.02 -0.08 -0.04 2.03 2.06 3gj2B1 PRO 196 HD2 -0.02 0.01 0.12 -0.04 3.68 3.75 3gj2B1 PRO 196 HD3 0.02 0.17 0.11 -0.04 3.65 3.90 3gj2B1 ASP 197 H 0.47 0.09 0.13 -0.55 8.40 8.54 3gj2B1 ASP 197 HA 0.09 0.04 0.66 -0.75 4.63 4.67 3gj2B1 ASP 197 HB2 -0.23 0.00 0.05 -0.04 2.71 2.50 3gj2B1 ASP 197 HB3 0.00 0.03 0.08 -0.04 2.70 2.77 3gj2B1 ASN 198 H 0.07 0.04 0.18 -0.55 8.53 8.27 3gj2B1 ASN 198 HA 0.10 0.28 0.51 -0.75 4.76 4.90 3gj2B1 ASN 198 HB2 0.08 -0.06 0.19 -0.04 2.88 3.04 3gj2B1 ASN 198 HB3 0.12 0.03 0.08 -0.04 2.79 2.97 3gj2B1 ASN 198 HD21 0.04 -0.02 0.07 -0.04 7.03 7.08 3gj2B1 ASN 198 HD22 0.05 -0.01 0.06 -0.04 7.74 7.80 3gj2B1 HIS 199 H -0.01 0.45 0.42 -0.55 8.41 8.73 3gj2B1 HIS 199 HA 0.06 0.07 0.46 -0.75 4.63 4.47 3gj2B1 HIS 199 HB2 -0.14 0.14 0.25 -0.04 3.26 3.48 3gj2B1 HIS 199 HB3 -0.11 0.10 -0.16 -0.04 3.20 2.98 3gj2B1 HIS 199 HD2 -0.14 0.01 -0.06 -0.04 6.97 6.73 3gj2B1 HIS 199 HE1 0.14 0.02 -0.03 -0.04 7.75 7.84 3gj2B1 TYR 200 H -0.18 0.62 0.39 -0.55 8.29 8.56 3gj2B1 TYR 200 HA -0.38 0.24 0.82 -0.75 4.56 4.48 3gj2B1 TYR 200 HB2 -0.81 -0.03 -0.21 -0.04 3.06 1.97 3gj2B1 TYR 200 HB3 -1.23 0.02 -0.20 -0.04 2.98 1.53 3gj2B1 TYR 200 HD2 -0.22 0.03 -0.33 -0.04 7.15 6.59 3gj2B1 TYR 200 HE2 -0.05 -0.01 -0.13 -0.04 6.85 6.63 3gj2B1 LEU 201 H -0.09 0.58 0.29 -0.55 8.37 8.61 3gj2B1 LEU 201 HA -0.23 0.20 0.76 -0.75 4.35 4.33 3gj2B1 LEU 201 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 3gj2B1 LEU 201 HB3 -0.27 0.03 -0.13 -0.04 1.64 1.23 3gj2B1 LEU 201 HG 0.03 0.01 -0.13 -0.04 1.64 1.51 3gj2B1 LEU 201 HD13 -0.05 0.00 -0.09 -0.04 0.93 0.75 3gj2B1 LEU 201 HD23 -0.14 0.01 -0.15 -0.04 0.89 0.57 3gj2B1 SER 202 H -0.17 0.72 0.21 -0.55 8.46 8.68 3gj2B1 SER 202 HA 0.09 0.10 0.77 -0.75 4.49 4.70 3gj2B1 SER 202 HB2 0.06 -0.03 0.08 -0.04 3.95 4.02 3gj2B1 SER 202 HB3 -0.06 0.03 0.27 -0.04 3.93 4.12 3gj2B1 HIS 203 H 0.17 0.69 0.33 -0.55 8.41 9.05 3gj2B1 HIS 203 HA 0.02 0.21 0.95 -0.75 4.63 5.06 3gj2B1 HIS 203 HB2 0.02 0.05 0.13 -0.04 3.26 3.42 3gj2B1 HIS 203 HB3 0.07 0.01 -0.13 -0.04 3.20 3.11 3gj2B1 HIS 203 HD2 -0.17 0.06 -0.14 -0.04 6.97 6.67 3gj2B1 HIS 203 HE1 -0.05 0.04 -0.19 -0.04 7.75 7.51 3gj2B1 GLN 204 H 0.13 0.68 0.37 -0.55 8.47 9.11 3gj2B1 GLN 204 HA 0.14 0.05 0.66 -0.75 4.36 4.46 3gj2B1 GLN 204 HB2 0.18 0.05 0.11 -0.04 2.15 2.45 3gj2B1 GLN 204 HB3 0.14 0.01 -0.03 -0.04 2.02 2.10 3gj2B1 GLN 204 HG2 0.06 -0.05 0.04 -0.04 2.40 2.40 3gj2B1 GLN 204 HG3 0.07 -0.00 -0.45 -0.04 2.39 1.96 3gj2B1 GLN 204 HE21 -0.03 -0.00 -0.08 -0.04 6.97 6.81 3gj2B1 GLN 204 HE22 0.05 0.05 -0.15 -0.04 7.69 7.60 3gj2B1 SER 205 H 0.17 0.31 0.06 -0.55 8.46 8.46 3gj2B1 SER 205 HA 0.05 0.33 1.00 -0.75 4.49 5.11 3gj2B1 SER 205 HB2 -0.00 -0.06 -0.09 -0.04 3.95 3.76 3gj2B1 SER 205 HB3 -0.16 0.02 -0.08 -0.04 3.93 3.67 3gj2B1 ALA 206 H 0.02 0.70 0.34 -0.55 8.40 8.91 3gj2B1 ALA 206 HA 0.06 0.12 0.82 -0.75 4.34 4.58 3gj2B1 ALA 206 HB3 0.05 0.00 0.03 -0.04 1.41 1.45 3gj2B1 LEU 207 H -0.05 0.14 0.14 -0.55 8.37 8.06 3gj2B1 LEU 207 HA -0.09 0.33 0.96 -0.75 4.35 4.79 3gj2B1 LEU 207 HB2 -0.70 0.06 -0.09 -0.04 1.64 0.86 3gj2B1 LEU 207 HB3 -0.62 0.04 -0.01 -0.04 1.64 1.01 3gj2B1 LEU 207 HG -0.07 -0.08 -0.25 -0.04 1.64 1.21 3gj2B1 LEU 207 HD13 -0.21 -0.01 -0.19 -0.04 0.93 0.48 3gj2B1 LEU 207 HD23 -0.14 0.00 -0.35 -0.04 0.89 0.37 3gj2B1 SER 208 H 0.03 0.64 0.40 -0.55 8.46 8.99 3gj2B1 SER 208 HA 0.22 0.19 0.75 -0.75 4.49 4.89 3gj2B1 SER 208 HB2 0.06 -0.03 0.18 -0.04 3.95 4.12 3gj2B1 SER 208 HB3 0.06 0.06 -0.09 -0.04 3.93 3.92 3gj2B1 LYS 209 H 0.07 0.28 0.22 -0.55 8.42 8.44 3gj2B1 LYS 209 HA -0.05 0.12 0.85 -0.75 4.32 4.50 3gj2B1 LYS 209 HB2 -0.00 -0.02 -0.02 -0.04 1.87 1.79 3gj2B1 LYS 209 HB3 0.03 0.12 -0.07 -0.04 1.79 1.83 3gj2B1 LYS 209 HG2 -0.21 -0.09 -0.31 -0.04 1.46 0.81 3gj2B1 LYS 209 HG3 -0.23 0.02 -0.04 -0.04 1.46 1.17 3gj2B1 LYS 209 HD2 -0.49 0.05 0.04 -0.04 1.69 1.25 3gj2B1 LYS 209 HD3 -0.69 0.05 0.06 -0.04 1.68 1.05 3gj2B1 LYS 209 HE2 -1.55 -0.06 -0.03 -0.04 2.99 1.31 3gj2B1 LYS 209 HE3 -0.56 -0.02 0.02 -0.04 2.99 2.39 3gj2B1 ASP 210 H 0.69 0.22 0.07 -0.55 8.40 8.83 3gj2B1 ASP 210 HA 0.02 0.16 0.66 -0.75 4.63 4.72 3gj2B1 ASP 210 HB2 -0.01 0.04 0.04 -0.04 2.71 2.73 3gj2B1 ASP 210 HB3 -0.22 0.03 0.19 -0.04 2.70 2.65 3gj2B1 PRO 211 HA 0.02 0.12 0.37 -0.51 4.44 4.43 3gj2B1 PRO 211 HB2 -0.00 0.04 0.00 -0.04 2.28 2.28 3gj2B1 PRO 211 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 3gj2B1 PRO 211 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 3gj2B1 PRO 211 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 3gj2B1 PRO 211 HD2 0.00 0.04 0.29 -0.04 3.68 3.97 3gj2B1 PRO 211 HD3 0.02 0.28 0.20 -0.04 3.65 4.10 3gj2B1 ASN 212 H -0.04 0.01 -0.39 -0.55 8.53 7.56 3gj2B1 ASN 212 HA -0.03 0.17 0.56 -0.75 4.76 4.69 3gj2B1 ASN 212 HB2 -0.05 -0.03 -0.02 -0.04 2.88 2.73 3gj2B1 ASN 212 HB3 -0.04 0.01 0.09 -0.04 2.79 2.80 3gj2B1 ASN 212 HD21 -0.02 0.00 -0.10 -0.04 7.03 6.87 3gj2B1 ASN 212 HD22 -0.02 0.09 -0.11 -0.04 7.74 7.65 3gj2B1 GLU 213 H -0.13 0.52 -0.25 -0.55 8.60 8.19 3gj2B1 GLU 213 HA -0.16 0.05 0.86 -0.75 4.29 4.30 3gj2B1 GLU 213 HB2 -0.40 -0.08 0.04 -0.04 2.09 1.60 3gj2B1 GLU 213 HB3 -0.93 0.10 0.17 -0.04 1.99 1.28 3gj2B1 GLU 213 HG2 -0.82 -0.02 -0.08 -0.04 2.34 1.38 3gj2B1 GLU 213 HG3 -0.43 0.17 -0.27 -0.04 2.34 1.77 3gj2B1 LYS 214 H -0.07 0.10 0.18 -0.55 8.42 8.08 3gj2B1 LYS 214 HA -0.00 0.20 0.54 -0.75 4.32 4.31 3gj2B1 LYS 214 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 3gj2B1 LYS 214 HB3 0.00 -0.01 0.07 -0.04 1.79 1.81 3gj2B1 LYS 214 HG2 -0.01 0.03 -0.06 -0.04 1.46 1.38 3gj2B1 LYS 214 HG3 -0.03 0.05 -0.11 -0.04 1.46 1.33 3gj2B1 LYS 214 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 3gj2B1 LYS 214 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.62 3gj2B1 LYS 214 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 3gj2B1 LYS 214 HE3 -0.02 0.06 0.00 -0.04 2.99 2.99 3gj2B1 ARG 215 H -0.04 -0.07 -0.06 -0.55 8.46 7.74 3gj2B1 ARG 215 HA 0.07 0.10 0.46 -0.75 4.34 4.21 3gj2B1 ARG 215 HB2 0.04 -0.03 -0.01 -0.04 1.90 1.86 3gj2B1 ARG 215 HB3 0.10 0.10 0.13 -0.04 1.80 2.08 3gj2B1 ARG 215 HG2 0.03 0.05 0.02 -0.04 1.67 1.73 3gj2B1 ARG 215 HG3 0.00 -0.13 0.04 -0.04 1.67 1.54 3gj2B1 ARG 215 HD2 0.00 -0.03 0.00 -0.04 3.22 3.15 3gj2B1 ARG 215 HD3 0.04 0.06 0.00 -0.04 3.22 3.28 3gj2B1 ASP 216 H 0.17 0.17 0.21 -0.55 8.40 8.40 3gj2B1 ASP 216 HA 0.24 0.10 0.60 -0.75 4.63 4.81 3gj2B1 ASP 216 HB2 0.17 0.02 0.20 -0.04 2.71 3.06 3gj2B1 ASP 216 HB3 0.30 0.09 0.35 -0.04 2.70 3.40 3gj2B1 HIS 217 H -0.12 0.32 0.30 -0.55 8.41 8.37 3gj2B1 HIS 217 HA -0.23 0.13 0.88 -0.75 4.63 4.65 3gj2B1 HIS 217 HB2 -0.15 0.11 0.12 -0.04 3.26 3.31 3gj2B1 HIS 217 HB3 -0.03 -0.03 -0.41 -0.04 3.20 2.68 3gj2B1 HIS 217 HD2 -0.14 -0.03 -0.17 -0.04 6.97 6.58 3gj2B1 HIS 217 HE1 -0.07 0.19 0.05 -0.04 7.75 7.87 3gj2B1 MET 218 H -0.51 0.53 0.34 -0.55 8.47 8.29 3gj2B1 MET 218 HA -0.50 0.23 0.77 -0.75 4.52 4.27 3gj2B1 MET 218 HB2 -1.04 0.02 -0.07 -0.04 2.15 1.01 3gj2B1 MET 218 HB3 -0.69 -0.07 -0.02 -0.04 2.03 1.21 3gj2B1 MET 218 HG2 0.06 -0.05 -0.51 -0.04 2.63 2.09 3gj2B1 MET 218 HG3 -0.06 0.10 -0.06 -0.04 2.56 2.50 3gj2B1 MET 218 HE3 0.23 -0.00 -0.25 -0.04 2.10 2.03 3gj2B1 VAL 219 H -0.05 0.64 0.28 -0.55 8.24 8.56 3gj2B1 VAL 219 HA -0.03 0.22 1.07 -0.75 4.13 4.63 3gj2B1 VAL 219 HB 0.02 -0.09 -0.08 -0.04 2.12 1.93 3gj2B1 VAL 219 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.74 3gj2B1 VAL 219 HG23 0.04 -0.01 -0.14 -0.04 0.95 0.81 3gj2B1 LEU 220 H -0.01 0.77 0.33 -0.55 8.37 8.91 3gj2B1 LEU 220 HA 0.00 0.26 0.92 -0.75 4.35 4.77 3gj2B1 LEU 220 HB2 0.20 -0.04 -0.26 -0.04 1.64 1.50 3gj2B1 LEU 220 HB3 0.25 -0.00 -0.01 -0.04 1.64 1.84 3gj2B1 LEU 220 HG 0.04 -0.00 -0.49 -0.04 1.64 1.14 3gj2B1 LEU 220 HD13 -0.05 0.01 -0.17 -0.04 0.93 0.68 3gj2B1 LEU 220 HD23 0.20 -0.00 -0.23 -0.04 0.89 0.82 3gj2B1 LEU 221 H -0.02 0.61 0.33 -0.55 8.37 8.75 3gj2B1 LEU 221 HA -0.11 0.28 0.94 -0.75 4.35 4.71 3gj2B1 LEU 221 HB2 -0.05 -0.02 0.06 -0.04 1.64 1.60 3gj2B1 LEU 221 HB3 -0.01 0.00 0.19 -0.04 1.64 1.78 3gj2B1 LEU 221 HG -0.09 -0.02 -0.39 -0.04 1.64 1.11 3gj2B1 LEU 221 HD13 -0.36 0.04 0.05 -0.04 0.93 0.62 3gj2B1 LEU 221 HD23 0.15 -0.01 -0.09 -0.04 0.89 0.90 3gj2B1 GLU 222 H -0.21 0.57 0.33 -0.55 8.60 8.73 3gj2B1 GLU 222 HA -0.01 0.26 1.05 -0.75 4.29 4.84 3gj2B1 GLU 222 HB2 -0.05 -0.07 -0.03 -0.04 2.09 1.90 3gj2B1 GLU 222 HB3 0.03 0.07 -0.04 -0.04 1.99 2.00 3gj2B1 PHE 223 H 0.14 0.49 0.25 -0.55 8.34 8.67 3gj2B1 PHE 223 HA 0.01 0.40 0.79 -0.75 4.62 5.07 3gj2B1 PHE 223 HB2 0.01 -0.11 0.06 -0.04 3.15 3.07 3gj2B1 PHE 223 HB3 0.01 0.03 -0.02 -0.04 3.06 3.03 3gj2B1 PHE 223 HD2 0.03 0.07 -0.16 -0.04 7.28 7.17 3gj2B1 PHE 223 HE2 0.01 -0.03 -0.10 -0.04 7.38 7.22 3gj2B1 PHE 223 HZ -0.03 -0.03 -0.07 -0.04 7.32 7.14 3gj2B1 VAL 224 H 0.08 0.60 0.32 -0.55 8.24 8.69 3gj2B1 VAL 224 HA -0.14 0.40 1.33 -0.75 4.13 4.96 3gj2B1 VAL 224 HB -0.13 -0.00 -0.02 -0.04 2.12 1.93 3gj2B1 VAL 224 HG13 -0.63 -0.02 -0.22 -0.04 0.97 0.06 3gj2B1 VAL 224 HG23 -0.18 -0.01 -0.29 -0.04 0.95 0.42 3gj2B1 THR 225 H -0.14 0.59 0.33 -0.55 8.28 8.51 3gj2B1 THR 225 HA -0.13 0.00 1.05 -0.75 4.39 4.55 3gj2B1 THR 225 HB -0.10 0.00 0.06 -0.04 4.32 4.24 3gj2B1 THR 225 HG23 -0.10 0.07 0.03 -0.04 1.22 1.18 3gj2B1 ALA 226 H -0.37 0.71 0.29 -0.55 8.40 8.48 3gj2B1 ALA 226 HA -0.38 0.18 0.83 -0.75 4.34 4.21 3gj2B1 ALA 226 HB3 -0.97 -0.00 0.08 -0.04 1.41 0.47 3gj2B1 ALA 227 H -0.47 0.64 0.48 -0.55 8.40 8.51 3gj2B1 ALA 227 HA -0.23 0.12 0.77 -0.75 4.34 4.25 3gj2B1 ALA 227 HB3 -0.57 0.00 -0.08 -0.04 1.41 0.71 3gj2B1 GLY 228 H -0.08 0.18 0.15 -0.55 8.43 8.13 3gj2B1 GLY 228 HA2 0.18 0.01 0.28 -0.51 4.01 3.97 3gj2B1 GLY 228 HA3 0.14 0.10 0.50 -0.51 4.01 4.24 3gj2B1 ILE 229 H 0.00 0.14 -0.12 -0.55 8.25 7.72 3gj2B1 ILE 229 HA 0.04 0.15 0.78 -0.75 4.18 4.39 3gj2B1 ILE 229 HB -0.11 -0.05 0.01 -0.04 1.89 1.70 3gj2B1 ILE 229 HG12 -0.07 0.03 0.05 -0.04 1.49 1.47 3gj2B1 ILE 229 HG13 -0.06 0.01 -0.25 -0.04 1.21 0.87 3gj2B1 ILE 229 HG23 0.03 0.01 -0.14 -0.04 0.93 0.79 3gj2B1 ILE 229 HD13 -0.63 0.00 -0.12 -0.04 0.88 0.10 3gj2B1 THR 230 H 0.06 0.14 -0.03 -0.55 8.28 7.90 3gj2B1 THR 230 HA 0.02 0.23 0.64 -0.75 4.39 4.53 3gj2B1 THR 230 HB -0.01 0.03 0.05 -0.04 4.32 4.36 3gj2B1 THR 230 HG23 -0.00 0.00 -0.07 -0.04 1.22 1.11