============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 11 1.000 11.731 90.329 178.877 -99.200 -91.000 PHE 20 1.000 3.369 85.887 187.694 -99.200 -91.000 TYR 66 0.840 13.619 94.300 174.859 -99.200 -91.000 PHE 67 1.000 14.729 85.138 176.851 -99.200 -91.000 HIS 88 0.900 47.073 94.311 182.753 -99.200 -91.000 HIS 106 0.900 25.284 62.853 171.055 -99.200 -91.000 PHE 115 1.000 37.929 75.310 176.907 -99.200 -91.000 TYR 119 0.840 40.294 80.219 176.046 -99.200 -91.000 HIS 121 0.900 49.715 77.994 179.086 -99.200 -91.000 TYR 132 0.840 22.188 69.356 190.222 -99.200 -91.000 HIS 158 0.900 19.281 79.189 178.386 -99.200 -91.000 PHE 160 1.000 21.881 73.069 175.111 -99.200 -91.000 PHE 164 1.000 11.441 66.626 176.891 -99.200 -91.000 TYR 172 0.840 9.628 49.554 167.279 -99.200 -91.000 HIS 176 0.900 7.213 44.707 166.454 -99.200 -91.000 HIS 188 0.900 3.152 50.896 167.781 -99.200 -91.000 PHE 193 1.000 15.449 59.281 180.962 -99.200 -91.000 TRP 202 1.040 7.692 58.974 177.118 -99.200 -91.000 TRP6 202 1.020 7.864 57.865 175.036 -99.200 -91.000 TYR 212 0.840 1.570 57.666 176.034 -99.200 -91.000 HIS 217 0.900 9.477 44.817 177.870 -99.200 -91.000 PHE 218 1.000 14.021 46.103 176.252 -99.200 -91.000 PHE 242 1.000 21.488 67.584 173.965 -99.200 -91.000 HIS 266 0.900 14.291 70.465 180.706 -99.200 -91.000 PHE 268 1.000 19.293 69.964 178.177 -99.200 -91.000 TYR 272 0.840 28.875 79.468 187.829 -99.200 -91.000 TYR 273 0.840 29.620 76.286 196.069 -99.200 -91.000 PHE 285 1.000 33.513 74.360 179.951 -99.200 -91.000 PHE 288 1.000 34.482 76.802 173.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hhgH1 MET 1 HA 0.01 -0.10 0.22 -0.75 4.52 3.90 3hhgH1 MET 1 HB2 0.01 0.00 0.04 -0.04 2.15 2.17 3hhgH1 MET 1 HB3 0.01 0.01 -0.01 -0.04 2.03 2.00 3hhgH1 MET 1 HG2 0.02 -0.11 -0.08 -0.04 2.63 2.42 3hhgH1 MET 1 HG3 0.02 -0.01 0.03 -0.04 2.56 2.56 3hhgH1 MET 1 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 3hhgH1 LYS 2 H 0.02 -0.03 0.12 -0.55 8.42 7.97 3hhgH1 LYS 2 HA 0.01 0.25 0.80 -0.75 4.32 4.62 3hhgH1 LYS 2 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 3hhgH1 LYS 2 HB3 -0.00 -0.02 -0.02 -0.04 1.79 1.70 3hhgH1 LYS 2 HG2 0.00 0.03 -0.09 -0.04 1.46 1.36 3hhgH1 LYS 2 HG3 0.00 0.01 -0.26 -0.04 1.46 1.17 3hhgH1 LYS 2 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.67 3hhgH1 LYS 2 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 3hhgH1 LYS 2 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 3hhgH1 LYS 2 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 3hhgH1 THR 3 H 0.03 0.00 0.09 -0.55 8.28 7.85 3hhgH1 THR 3 HA 0.02 0.08 0.55 -0.75 4.39 4.29 3hhgH1 THR 3 HB 0.09 -0.03 -0.02 -0.04 4.32 4.32 3hhgH1 THR 3 HG23 0.02 0.01 0.00 -0.04 1.22 1.22 3hhgH1 ASN 4 H 0.03 0.11 0.19 -0.55 8.53 8.32 3hhgH1 ASN 4 HA 0.03 0.26 0.77 -0.75 4.76 5.06 3hhgH1 ASN 4 HB2 0.02 0.16 0.07 -0.04 2.88 3.10 3hhgH1 ASN 4 HB3 0.03 -0.21 0.05 -0.04 2.79 2.63 3hhgH1 ASN 4 HD21 0.02 0.09 0.01 -0.04 7.03 7.11 3hhgH1 ASN 4 HD22 0.02 -0.12 0.01 -0.04 7.74 7.61 3hhgH1 SER 5 H 0.03 0.28 0.13 -0.55 8.46 8.36 3hhgH1 SER 5 HA 0.05 0.06 0.29 -0.75 4.49 4.13 3hhgH1 SER 5 HB2 0.03 0.05 0.03 -0.04 3.95 4.02 3hhgH1 SER 5 HB3 0.02 0.09 0.09 -0.04 3.93 4.10 3hhgH1 GLU 6 H 0.03 0.10 -0.31 -0.55 8.60 7.87 3hhgH1 GLU 6 HA 0.04 0.12 0.43 -0.75 4.29 4.12 3hhgH1 GLU 6 HB2 0.03 0.04 0.07 -0.04 2.09 2.19 3hhgH1 GLU 6 HB3 0.03 -0.05 0.04 -0.04 1.99 1.97 3hhgH1 GLU 6 HG2 0.04 -0.02 -0.12 -0.04 2.34 2.20 3hhgH1 GLU 6 HG3 0.03 0.05 0.00 -0.04 2.34 2.38 3hhgH1 GLU 7 H 0.05 0.26 -0.08 -0.55 8.60 8.28 3hhgH1 GLU 7 HA 0.07 0.08 0.55 -0.75 4.29 4.24 3hhgH1 GLU 7 HB2 0.05 -0.02 0.00 -0.04 2.09 2.08 3hhgH1 GLU 7 HB3 0.04 0.02 0.05 -0.04 1.99 2.06 3hhgH1 GLU 7 HG2 0.04 0.13 0.22 -0.04 2.34 2.69 3hhgH1 GLU 7 HG3 0.05 0.02 -0.06 -0.04 2.34 2.30 3hhgH1 LEU 8 H 0.09 0.42 -0.13 -0.55 8.37 8.20 3hhgH1 LEU 8 HA 0.24 0.04 0.53 -0.75 4.35 4.41 3hhgH1 LEU 8 HB2 0.08 -0.03 0.05 -0.04 1.64 1.70 3hhgH1 LEU 8 HB3 0.08 0.08 -0.07 -0.04 1.64 1.69 3hhgH1 LEU 8 HG 0.16 -0.04 -0.11 -0.04 1.64 1.61 3hhgH1 LEU 8 HD13 0.02 0.01 -0.10 -0.04 0.93 0.82 3hhgH1 LEU 8 HD23 0.12 0.00 0.02 -0.04 0.89 1.00 3hhgH1 THR 9 H 0.08 0.72 -0.12 -0.55 8.28 8.42 3hhgH1 THR 9 HA 0.07 0.04 0.41 -0.75 4.39 4.16 3hhgH1 THR 9 HB 0.05 0.11 0.12 -0.04 4.32 4.55 3hhgH1 THR 9 HG23 0.05 0.09 -0.04 -0.04 1.22 1.28 3hhgH1 VAL 10 H 0.10 0.34 -0.23 -0.55 8.24 7.89 3hhgH1 VAL 10 HA 0.07 0.07 0.48 -0.75 4.13 3.99 3hhgH1 VAL 10 HB 0.11 0.08 0.17 -0.04 2.12 2.44 3hhgH1 VAL 10 HG13 0.10 -0.02 -0.11 -0.04 0.97 0.89 3hhgH1 VAL 10 HG23 0.06 0.09 0.06 -0.04 0.95 1.11 3hhgH1 PHE 11 H 0.27 0.47 -0.28 -0.55 8.34 8.25 3hhgH1 PHE 11 HA 0.08 -0.04 0.31 -0.75 4.62 4.21 3hhgH1 PHE 11 HB2 0.10 -0.00 0.09 -0.04 3.15 3.30 3hhgH1 PHE 11 HB3 0.16 0.13 0.16 -0.04 3.06 3.47 3hhgH1 PHE 11 HD2 0.18 0.00 -0.07 -0.04 7.28 7.35 3hhgH1 PHE 11 HE2 0.23 -0.06 -0.17 -0.04 7.38 7.34 3hhgH1 PHE 11 HZ 0.16 0.18 0.01 -0.04 7.32 7.63 3hhgH1 VAL 12 H 0.17 0.60 -0.10 -0.55 8.24 8.36 3hhgH1 VAL 12 HA 0.16 -0.01 0.34 -0.75 4.13 3.87 3hhgH1 VAL 12 HB 0.05 0.08 0.02 -0.04 2.12 2.23 3hhgH1 VAL 12 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.85 3hhgH1 VAL 12 HG23 0.00 0.06 -0.16 -0.04 0.95 0.81 3hhgH1 GLN 13 H 0.04 0.33 -0.55 -0.55 8.47 7.74 3hhgH1 GLN 13 HA -0.00 0.05 0.39 -0.75 4.36 4.04 3hhgH1 GLN 13 HB2 0.02 0.12 0.08 -0.04 2.15 2.33 3hhgH1 GLN 13 HB3 0.02 0.07 0.12 -0.04 2.02 2.18 3hhgH1 GLN 13 HG2 0.01 0.03 -0.08 -0.04 2.40 2.32 3hhgH1 GLN 13 HG3 -0.01 -0.07 -0.21 -0.04 2.39 2.06 3hhgH1 GLN 13 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.89 3hhgH1 GLN 13 HE22 0.02 0.03 -0.04 -0.04 7.69 7.65 3hhgH1 VAL 14 H -0.01 0.49 -0.07 -0.55 8.24 8.10 3hhgH1 VAL 14 HA -0.05 -0.01 -0.03 -0.75 4.13 3.29 3hhgH1 VAL 14 HB -0.00 0.06 -0.01 -0.04 2.12 2.12 3hhgH1 VAL 14 HG13 0.00 -0.02 -0.33 -0.04 0.97 0.59 3hhgH1 VAL 14 HG23 0.06 0.06 -0.01 -0.04 0.95 1.01 3hhgH1 VAL 15 H -0.27 0.35 -0.53 -0.55 8.24 7.24 3hhgH1 VAL 15 HA -0.30 0.01 0.33 -0.75 4.13 3.42 3hhgH1 VAL 15 HB -0.70 0.07 0.09 -0.04 2.12 1.53 3hhgH1 VAL 15 HG13 -0.95 -0.02 -0.13 -0.04 0.97 -0.18 3hhgH1 VAL 15 HG23 -0.79 0.04 -0.04 -0.04 0.95 0.12 3hhgH1 GLU 16 H -0.23 0.36 -0.02 -0.55 8.60 8.17 3hhgH1 GLU 16 HA -0.20 0.05 0.38 -0.75 4.29 3.76 3hhgH1 GLU 16 HB2 -0.14 -0.06 0.11 -0.04 2.09 1.96 3hhgH1 GLU 16 HB3 -0.18 -0.05 0.08 -0.04 1.99 1.80 3hhgH1 GLU 16 HG2 -0.04 0.25 0.12 -0.04 2.34 2.63 3hhgH1 GLU 16 HG3 -0.04 -0.05 -0.15 -0.04 2.34 2.07 3hhgH1 SER 17 H -0.11 0.57 -0.50 -0.55 8.46 7.88 3hhgH1 SER 17 HA -0.06 0.12 0.78 -0.75 4.49 4.58 3hhgH1 SER 17 HB2 -0.04 -0.05 0.01 -0.04 3.95 3.82 3hhgH1 SER 17 HB3 -0.04 -0.01 -0.05 -0.04 3.93 3.79 3hhgH1 GLY 18 H -0.10 0.25 -0.43 -0.55 8.43 7.60 3hhgH1 GLY 18 HA2 -0.10 0.00 0.30 -0.51 4.01 3.70 3hhgH1 GLY 18 HA3 -0.09 -0.09 0.50 -0.51 4.01 3.82 3hhgH1 SER 19 H -0.15 0.01 0.27 -0.55 8.46 8.04 3hhgH1 SER 19 HA -0.35 0.34 0.88 -0.75 4.49 4.61 3hhgH1 SER 19 HB2 -0.36 -0.03 0.15 -0.04 3.95 3.67 3hhgH1 SER 19 HB3 -1.31 -0.11 0.20 -0.04 3.93 2.67 3hhgH1 PHE 20 H -0.80 0.17 0.16 -0.55 8.34 7.31 3hhgH1 PHE 20 HA 0.01 0.08 0.40 -0.75 4.62 4.35 3hhgH1 PHE 20 HB2 0.01 0.02 0.00 -0.04 3.15 3.14 3hhgH1 PHE 20 HB3 0.01 0.03 0.13 -0.04 3.06 3.20 3hhgH1 PHE 20 HD2 0.00 -0.03 0.06 -0.04 7.28 7.27 3hhgH1 PHE 20 HE2 0.00 0.04 0.07 -0.04 7.38 7.45 3hhgH1 PHE 20 HZ -0.00 0.18 0.10 -0.04 7.32 7.56 3hhgH1 SER 21 H 0.20 0.04 -0.36 -0.55 8.46 7.79 3hhgH1 SER 21 HA 0.14 0.04 0.41 -0.75 4.49 4.33 3hhgH1 SER 21 HB2 0.10 -0.00 0.12 -0.04 3.95 4.12 3hhgH1 SER 21 HB3 0.09 0.05 0.03 -0.04 3.93 4.06 3hhgH1 ARG 22 H -0.01 0.08 0.07 -0.55 8.46 8.06 3hhgH1 ARG 22 HA -0.00 0.02 0.36 -0.75 4.34 3.96 3hhgH1 ARG 22 HB2 -0.05 0.14 0.23 -0.04 1.90 2.18 3hhgH1 ARG 22 HB3 -0.03 0.06 0.10 -0.04 1.80 1.88 3hhgH1 ARG 22 HG2 -0.02 0.03 0.06 -0.04 1.67 1.70 3hhgH1 ARG 22 HG3 -0.01 -0.14 0.09 -0.04 1.67 1.57 3hhgH1 ARG 22 HD2 -0.04 0.01 0.05 -0.04 3.22 3.21 3hhgH1 ARG 22 HD3 -0.07 -0.16 0.14 -0.04 3.22 3.09 3hhgH1 ALA 23 H 0.00 0.26 -0.45 -0.55 8.40 7.67 3hhgH1 ALA 23 HA -0.01 0.14 0.43 -0.75 4.34 4.14 3hhgH1 ALA 23 HB3 0.01 0.03 -0.11 -0.04 1.41 1.29 3hhgH1 ALA 24 H 0.04 0.29 -0.04 -0.55 8.40 8.14 3hhgH1 ALA 24 HA 0.03 0.01 0.30 -0.75 4.34 3.92 3hhgH1 ALA 24 HB3 0.04 0.07 -0.09 -0.04 1.41 1.38 3hhgH1 GLU 25 H 0.02 0.33 -0.27 -0.55 8.60 8.13 3hhgH1 GLU 25 HA 0.00 0.01 0.42 -0.75 4.29 3.97 3hhgH1 GLU 25 HB2 -0.00 0.14 0.07 -0.04 2.09 2.25 3hhgH1 GLU 25 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 3hhgH1 GLU 25 HG2 0.01 -0.04 0.03 -0.04 2.34 2.29 3hhgH1 GLU 25 HG3 0.02 0.05 0.06 -0.04 2.34 2.43 3hhgH1 GLN 26 H -0.01 0.39 -0.29 -0.55 8.47 8.01 3hhgH1 GLN 26 HA -0.02 0.03 0.49 -0.75 4.36 4.10 3hhgH1 GLN 26 HB2 -0.01 0.15 0.13 -0.04 2.15 2.37 3hhgH1 GLN 26 HB3 -0.02 -0.05 0.08 -0.04 2.02 1.99 3hhgH1 GLN 26 HG2 -0.03 -0.11 0.00 -0.04 2.40 2.22 3hhgH1 GLN 26 HG3 -0.02 0.17 0.09 -0.04 2.39 2.58 3hhgH1 GLN 26 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 3hhgH1 GLN 26 HE22 -0.02 0.04 -0.00 -0.04 7.69 7.66 3hhgH1 LEU 27 H 0.00 0.30 -0.44 -0.55 8.37 7.69 3hhgH1 LEU 27 HA 0.00 0.18 0.78 -0.75 4.35 4.56 3hhgH1 LEU 27 HB2 0.01 0.09 -0.05 -0.04 1.64 1.65 3hhgH1 LEU 27 HB3 0.02 -0.07 0.02 -0.04 1.64 1.57 3hhgH1 LEU 27 HG 0.02 -0.02 0.07 -0.04 1.64 1.67 3hhgH1 LEU 27 HD13 0.02 0.02 -0.04 -0.04 0.93 0.88 3hhgH1 LEU 27 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 3hhgH1 ALA 28 H 0.00 0.26 -0.25 -0.55 8.40 7.87 3hhgH1 ALA 28 HA 0.00 0.02 0.29 -0.75 4.34 3.89 3hhgH1 ALA 28 HB3 0.00 0.03 -0.00 -0.04 1.41 1.40 3hhgH1 MET 29 H 0.01 0.54 -0.08 -0.55 8.47 8.39 3hhgH1 MET 29 HA 0.01 0.11 0.83 -0.75 4.52 4.72 3hhgH1 MET 29 HB2 0.02 0.18 -0.22 -0.04 2.15 2.08 3hhgH1 MET 29 HB3 0.02 -0.04 -0.09 -0.04 2.03 1.89 3hhgH1 MET 29 HG2 0.02 0.05 -0.10 -0.04 2.63 2.56 3hhgH1 MET 29 HG3 0.02 -0.12 0.11 -0.04 2.56 2.52 3hhgH1 MET 29 HE3 0.02 0.02 -0.02 -0.04 2.10 2.08 3hhgH1 ALA 30 H 0.01 0.13 0.14 -0.55 8.40 8.13 3hhgH1 ALA 30 HA 0.01 0.20 0.58 -0.75 4.34 4.38 3hhgH1 ALA 30 HB3 0.01 -0.00 0.15 -0.04 1.41 1.52 3hhgH1 ASN 31 H 0.01 0.24 0.21 -0.55 8.53 8.44 3hhgH1 ASN 31 HA 0.04 0.15 0.63 -0.75 4.76 4.82 3hhgH1 ASN 31 HB2 0.01 0.01 0.11 -0.04 2.88 2.97 3hhgH1 ASN 31 HB3 0.02 0.02 0.04 -0.04 2.79 2.82 3hhgH1 ASN 31 HD21 0.05 0.05 0.08 -0.04 7.03 7.17 3hhgH1 ASN 31 HD22 0.03 0.01 0.04 -0.04 7.74 7.78 3hhgH1 SER 32 H 0.00 0.10 -0.04 -0.55 8.46 7.97 3hhgH1 SER 32 HA -0.01 0.15 0.56 -0.75 4.49 4.44 3hhgH1 SER 32 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 3hhgH1 SER 32 HB3 -0.00 -0.00 0.02 -0.04 3.93 3.90 3hhgH1 ALA 33 H 0.01 -0.01 -0.35 -0.55 8.40 7.50 3hhgH1 ALA 33 HA 0.01 0.16 0.60 -0.75 4.34 4.36 3hhgH1 ALA 33 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 3hhgH1 VAL 34 H 0.02 0.41 -0.10 -0.55 8.24 8.02 3hhgH1 VAL 34 HA 0.04 0.11 0.51 -0.75 4.13 4.03 3hhgH1 VAL 34 HB 0.04 -0.00 0.21 -0.04 2.12 2.33 3hhgH1 VAL 34 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.85 3hhgH1 VAL 34 HG23 0.04 0.01 -0.06 -0.04 0.95 0.89 3hhgH1 SER 35 H 0.03 0.55 -0.03 -0.55 8.46 8.46 3hhgH1 SER 35 HA 0.05 -0.01 0.45 -0.75 4.49 4.23 3hhgH1 SER 35 HB2 0.02 0.04 0.15 -0.04 3.95 4.12 3hhgH1 SER 35 HB3 -0.01 0.08 0.04 -0.04 3.93 4.01 3hhgH1 ARG 36 H 0.01 0.22 -0.54 -0.55 8.46 7.60 3hhgH1 ARG 36 HA 0.00 0.04 0.47 -0.75 4.34 4.11 3hhgH1 ARG 36 HB2 0.00 0.14 0.14 -0.04 1.90 2.14 3hhgH1 ARG 36 HB3 0.01 0.17 0.06 -0.04 1.80 2.01 3hhgH1 ARG 36 HG2 0.01 -0.02 -0.30 -0.04 1.67 1.32 3hhgH1 ARG 36 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 3hhgH1 ARG 36 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 3hhgH1 ARG 36 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 3hhgH1 ILE 37 H 0.03 0.34 -0.30 -0.55 8.25 7.76 3hhgH1 ILE 37 HA 0.02 0.06 0.43 -0.75 4.18 3.93 3hhgH1 ILE 37 HB 0.04 0.24 0.25 -0.04 1.89 2.38 3hhgH1 ILE 37 HG12 0.02 -0.05 0.02 -0.04 1.49 1.44 3hhgH1 ILE 37 HG13 0.02 0.09 0.08 -0.04 1.21 1.36 3hhgH1 ILE 37 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.81 3hhgH1 ILE 37 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.86 3hhgH1 VAL 38 H 0.05 0.45 0.02 -0.55 8.24 8.22 3hhgH1 VAL 38 HA 0.03 0.03 0.28 -0.75 4.13 3.72 3hhgH1 VAL 38 HB 0.09 0.03 0.07 -0.04 2.12 2.26 3hhgH1 VAL 38 HG13 0.13 -0.01 -0.04 -0.04 0.97 1.01 3hhgH1 VAL 38 HG23 0.14 0.06 -0.03 -0.04 0.95 1.08 3hhgH1 LYS 39 H 0.02 0.55 -0.27 -0.55 8.42 8.16 3hhgH1 LYS 39 HA -0.01 -0.02 0.58 -0.75 4.32 4.12 3hhgH1 LYS 39 HB2 -0.00 0.21 0.14 -0.04 1.87 2.19 3hhgH1 LYS 39 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.71 3hhgH1 LYS 39 HG2 0.00 -0.09 0.06 -0.04 1.46 1.39 3hhgH1 LYS 39 HG3 0.01 0.06 0.06 -0.04 1.46 1.55 3hhgH1 LYS 39 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 3hhgH1 LYS 39 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 3hhgH1 LYS 39 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 3hhgH1 LYS 39 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 3hhgH1 ARG 40 H -0.01 0.43 -0.23 -0.55 8.46 8.10 3hhgH1 ARG 40 HA -0.02 0.05 0.56 -0.75 4.34 4.17 3hhgH1 ARG 40 HB2 -0.01 0.06 0.15 -0.04 1.90 2.06 3hhgH1 ARG 40 HB3 -0.01 0.14 0.19 -0.04 1.80 2.08 3hhgH1 ARG 40 HG2 -0.02 -0.04 -0.14 -0.04 1.67 1.43 3hhgH1 ARG 40 HG3 -0.01 -0.00 0.03 -0.04 1.67 1.64 3hhgH1 ARG 40 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 3hhgH1 ARG 40 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 3hhgH1 LEU 41 H -0.04 0.40 -0.14 -0.55 8.37 8.04 3hhgH1 LEU 41 HA -0.08 0.03 0.40 -0.75 4.35 3.94 3hhgH1 LEU 41 HB2 -0.04 0.04 0.05 -0.04 1.64 1.65 3hhgH1 LEU 41 HB3 -0.15 0.08 0.07 -0.04 1.64 1.60 3hhgH1 LEU 41 HG -0.08 -0.05 0.00 -0.04 1.64 1.47 3hhgH1 LEU 41 HD13 0.02 -0.04 -0.19 -0.04 0.93 0.68 3hhgH1 LEU 41 HD23 -0.46 -0.01 -0.10 -0.04 0.89 0.28 3hhgH1 GLU 42 H -0.09 0.40 -0.19 -0.55 8.60 8.17 3hhgH1 GLU 42 HA -0.18 0.05 0.64 -0.75 4.29 4.04 3hhgH1 GLU 42 HB2 -0.06 0.15 0.22 -0.04 2.09 2.36 3hhgH1 GLU 42 HB3 -0.07 0.09 0.12 -0.04 1.99 2.10 3hhgH1 GLU 42 HG2 -0.12 -0.23 0.22 -0.04 2.34 2.18 3hhgH1 GLU 42 HG3 -0.10 0.19 0.17 -0.04 2.34 2.56 3hhgH1 GLU 43 H -0.06 0.40 -0.17 -0.55 8.60 8.23 3hhgH1 GLU 43 HA -0.04 0.02 0.28 -0.75 4.29 3.80 3hhgH1 GLU 43 HB2 -0.03 0.08 0.14 -0.04 2.09 2.24 3hhgH1 GLU 43 HB3 -0.03 -0.01 0.17 -0.04 1.99 2.08 3hhgH1 GLU 43 HG2 -0.03 -0.04 -0.01 -0.04 2.34 2.22 3hhgH1 GLU 43 HG3 -0.03 0.05 0.09 -0.04 2.34 2.41 3hhgH1 LYS 44 H -0.07 0.15 -0.59 -0.55 8.42 7.36 3hhgH1 LYS 44 HA -0.03 0.20 0.84 -0.75 4.32 4.57 3hhgH1 LYS 44 HB2 -0.03 -0.04 0.06 -0.04 1.87 1.83 3hhgH1 LYS 44 HB3 -0.03 0.04 0.02 -0.04 1.79 1.77 3hhgH1 LYS 44 HG2 -0.06 0.14 0.07 -0.04 1.46 1.57 3hhgH1 LYS 44 HG3 -0.06 -0.03 -0.18 -0.04 1.46 1.16 3hhgH1 LYS 44 HD2 -0.02 -0.14 -0.20 -0.04 1.69 1.29 3hhgH1 LYS 44 HD3 -0.02 -0.02 -0.19 -0.04 1.68 1.42 3hhgH1 LYS 44 HE2 -0.02 0.02 -0.08 -0.04 2.99 2.88 3hhgH1 LYS 44 HE3 -0.03 -0.02 -0.25 -0.04 2.99 2.66 3hhgH1 LEU 45 H -0.11 0.26 -0.01 -0.55 8.37 7.97 3hhgH1 LEU 45 HA -0.07 0.10 0.71 -0.75 4.35 4.35 3hhgH1 LEU 45 HB2 -0.21 0.12 0.24 -0.04 1.64 1.75 3hhgH1 LEU 45 HB3 -0.15 -0.07 0.06 -0.04 1.64 1.44 3hhgH1 LEU 45 HG -0.19 -0.01 0.05 -0.04 1.64 1.44 3hhgH1 LEU 45 HD13 -0.82 0.00 -0.01 -0.04 0.93 0.07 3hhgH1 LEU 45 HD23 -0.05 -0.01 0.04 -0.04 0.89 0.83 3hhgH1 GLY 46 H -0.06 0.22 -0.12 -0.55 8.43 7.93 3hhgH1 GLY 46 HA2 -0.04 0.00 0.20 -0.51 4.01 3.66 3hhgH1 GLY 46 HA3 -0.03 0.08 0.36 -0.51 4.01 3.91 3hhgH1 VAL 47 H -0.08 0.34 -0.05 -0.55 8.24 7.90 3hhgH1 VAL 47 HA -0.03 0.16 0.77 -0.75 4.13 4.28 3hhgH1 VAL 47 HB -0.04 -0.11 -0.09 -0.04 2.12 1.85 3hhgH1 VAL 47 HG13 -0.02 0.04 -0.18 -0.04 0.97 0.77 3hhgH1 VAL 47 HG23 -0.09 0.03 -0.25 -0.04 0.95 0.59 3hhgH1 ASN 48 H -0.02 0.18 0.09 -0.55 8.53 8.24 3hhgH1 ASN 48 HA -0.03 0.09 0.75 -0.75 4.76 4.82 3hhgH1 ASN 48 HB2 -0.01 0.03 0.03 -0.04 2.88 2.89 3hhgH1 ASN 48 HB3 0.00 -0.01 0.18 -0.04 2.79 2.93 3hhgH1 ASN 48 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.94 3hhgH1 ASN 48 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.69 3hhgH1 LEU 49 H -0.05 0.17 0.19 -0.55 8.37 8.14 3hhgH1 LEU 49 HA 0.03 -0.04 0.60 -0.75 4.35 4.19 3hhgH1 LEU 49 HB2 -0.01 -0.04 0.14 -0.04 1.64 1.69 3hhgH1 LEU 49 HB3 0.13 0.04 0.04 -0.04 1.64 1.81 3hhgH1 LEU 49 HG -0.24 0.04 -0.02 -0.04 1.64 1.38 3hhgH1 LEU 49 HD13 -0.94 0.02 -0.05 -0.04 0.93 -0.07 3hhgH1 LEU 49 HD23 -0.21 0.01 -0.09 -0.04 0.89 0.56 3hhgH1 LEU 50 H 0.05 0.01 0.09 -0.55 8.37 7.97 3hhgH1 LEU 50 HA 0.09 0.18 0.40 -0.75 4.35 4.27 3hhgH1 LEU 50 HB2 0.07 -0.01 0.05 -0.04 1.64 1.71 3hhgH1 LEU 50 HB3 0.10 -0.06 0.07 -0.04 1.64 1.71 3hhgH1 LEU 50 HG 0.13 -0.04 0.02 -0.04 1.64 1.72 3hhgH1 LEU 50 HD13 0.15 0.00 -0.01 -0.04 0.93 1.03 3hhgH1 LEU 50 HD23 0.13 0.02 -0.10 -0.04 0.89 0.90 3hhgH1 ASN 51 H 0.06 0.10 0.09 -0.55 8.53 8.23 3hhgH1 ASN 51 HA 0.04 0.07 0.47 -0.75 4.76 4.58 3hhgH1 ASN 51 HB2 0.03 0.13 -0.29 -0.04 2.88 2.71 3hhgH1 ASN 51 HB3 0.03 -0.05 0.18 -0.04 2.79 2.90 3hhgH1 ASN 51 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 3hhgH1 ASN 51 HD22 0.02 0.04 -0.04 -0.04 7.74 7.72 3hhgH1 ARG 52 H 0.06 0.17 0.01 -0.55 8.46 8.15 3hhgH1 ARG 52 HA 0.09 0.24 0.49 -0.75 4.34 4.41 3hhgH1 ARG 52 HB2 0.09 0.10 0.16 -0.04 1.90 2.21 3hhgH1 ARG 52 HB3 0.23 -0.03 0.08 -0.04 1.80 2.04 3hhgH1 ARG 52 HG2 0.06 0.02 0.02 -0.04 1.67 1.73 3hhgH1 ARG 52 HG3 0.10 -0.12 0.03 -0.04 1.67 1.64 3hhgH1 ARG 52 HD2 0.04 0.08 -0.18 -0.04 3.22 3.12 3hhgH1 ARG 52 HD3 0.02 0.04 -0.05 -0.04 3.22 3.19 3hhgH1 THR 53 H 0.04 0.00 -0.59 -0.55 8.28 7.18 3hhgH1 THR 53 HA 0.03 0.07 0.51 -0.75 4.39 4.24 3hhgH1 THR 53 HB 0.02 -0.02 0.02 -0.04 4.32 4.30 3hhgH1 THR 53 HG23 0.02 0.00 -0.11 -0.04 1.22 1.09 3hhgH1 THR 54 H 0.03 0.09 -0.09 -0.55 8.28 7.76 3hhgH1 THR 54 HA 0.02 0.12 0.64 -0.75 4.39 4.41 3hhgH1 THR 54 HB 0.01 0.17 -0.03 -0.04 4.32 4.43 3hhgH1 THR 54 HG23 0.01 -0.05 0.09 -0.04 1.22 1.23 3hhgH1 ARG 55 H 0.02 0.08 0.09 -0.55 8.46 8.10 3hhgH1 ARG 55 HA 0.04 0.07 0.30 -0.75 4.34 4.00 3hhgH1 ARG 55 HB2 0.02 0.02 0.14 -0.04 1.90 2.04 3hhgH1 ARG 55 HB3 0.01 -0.08 0.17 -0.04 1.80 1.86 3hhgH1 ARG 55 HG2 0.02 -0.01 -0.19 -0.04 1.67 1.44 3hhgH1 ARG 55 HG3 0.03 0.00 -0.01 -0.04 1.67 1.65 3hhgH1 ARG 55 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 3hhgH1 ARG 55 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 3hhgH1 GLN 56 H -0.00 0.05 -0.05 -0.55 8.47 7.93 3hhgH1 GLN 56 HA -0.07 0.05 0.75 -0.75 4.36 4.34 3hhgH1 GLN 56 HB2 -0.05 0.01 0.01 -0.04 2.15 2.07 3hhgH1 GLN 56 HB3 -0.12 0.07 0.02 -0.04 2.02 1.95 3hhgH1 GLN 56 HG2 -0.02 -0.07 -0.01 -0.04 2.40 2.26 3hhgH1 GLN 56 HG3 -0.05 0.04 0.00 -0.04 2.39 2.34 3hhgH1 GLN 56 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 3hhgH1 GLN 56 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.60 3hhgH1 LEU 57 H -0.22 -0.01 0.14 -0.55 8.37 7.74 3hhgH1 LEU 57 HA 0.03 0.16 0.30 -0.75 4.35 4.09 3hhgH1 LEU 57 HB2 0.04 -0.12 -0.00 -0.04 1.64 1.52 3hhgH1 LEU 57 HB3 0.13 -0.00 0.08 -0.04 1.64 1.81 3hhgH1 LEU 57 HG -0.48 -0.10 0.18 -0.04 1.64 1.20 3hhgH1 LEU 57 HD13 -0.13 0.07 -0.11 -0.04 0.93 0.72 3hhgH1 LEU 57 HD23 0.13 -0.01 0.03 -0.04 0.89 0.99 3hhgH1 SER 58 H 0.01 0.26 0.23 -0.55 8.46 8.41 3hhgH1 SER 58 HA -0.05 0.20 0.77 -0.75 4.49 4.66 3hhgH1 SER 58 HB2 -0.01 0.07 -0.06 -0.04 3.95 3.90 3hhgH1 SER 58 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 3hhgH1 LEU 59 H -0.02 0.14 0.10 -0.55 8.37 8.05 3hhgH1 LEU 59 HA 0.05 0.14 0.45 -0.75 4.35 4.24 3hhgH1 LEU 59 HB2 0.02 -0.00 0.02 -0.04 1.64 1.64 3hhgH1 LEU 59 HB3 0.07 -0.05 -0.18 -0.04 1.64 1.43 3hhgH1 LEU 59 HG -0.10 -0.00 -0.09 -0.04 1.64 1.41 3hhgH1 LEU 59 HD13 -0.11 -0.00 0.04 -0.04 0.93 0.83 3hhgH1 LEU 59 HD23 -0.16 0.02 -0.07 -0.04 0.89 0.64 3hhgH1 THR 60 H 0.07 0.68 0.34 -0.55 8.28 8.81 3hhgH1 THR 60 HA 0.03 0.14 0.66 -0.75 4.39 4.47 3hhgH1 THR 60 HB 0.03 -0.15 0.22 -0.04 4.32 4.38 3hhgH1 THR 60 HG23 0.03 0.08 -0.02 -0.04 1.22 1.27 3hhgH1 GLU 61 H 0.03 0.20 0.18 -0.55 8.60 8.47 3hhgH1 GLU 61 HA 0.05 0.12 0.39 -0.75 4.29 4.10 3hhgH1 GLU 61 HB2 0.03 0.03 0.18 -0.04 2.09 2.29 3hhgH1 GLU 61 HB3 0.03 -0.00 0.07 -0.04 1.99 2.05 3hhgH1 GLU 61 HG2 0.03 0.02 0.08 -0.04 2.34 2.44 3hhgH1 GLU 61 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 3hhgH1 GLU 62 H 0.04 0.08 -0.17 -0.55 8.60 8.01 3hhgH1 GLU 62 HA 0.07 0.15 0.56 -0.75 4.29 4.31 3hhgH1 GLU 62 HB2 0.03 0.02 0.01 -0.04 2.09 2.11 3hhgH1 GLU 62 HB3 0.04 0.04 -0.04 -0.04 1.99 2.00 3hhgH1 GLU 62 HG2 0.02 0.08 -0.01 -0.04 2.34 2.39 3hhgH1 GLU 62 HG3 0.04 0.03 -0.04 -0.04 2.34 2.33 3hhgH1 GLY 63 H 0.07 0.05 -0.20 -0.55 8.43 7.81 3hhgH1 GLY 63 HA2 0.14 0.01 0.37 -0.51 4.01 4.02 3hhgH1 GLY 63 HA3 0.14 0.12 0.43 -0.51 4.01 4.20 3hhgH1 ALA 64 H 0.12 0.53 -0.32 -0.55 8.40 8.19 3hhgH1 ALA 64 HA 0.20 0.08 0.65 -0.75 4.34 4.51 3hhgH1 ALA 64 HB3 0.09 0.04 0.03 -0.04 1.41 1.53 3hhgH1 GLN 65 H 0.14 0.29 -0.17 -0.55 8.47 8.18 3hhgH1 GLN 65 HA 0.10 0.05 0.43 -0.75 4.36 4.19 3hhgH1 GLN 65 HB2 0.08 0.08 0.16 -0.04 2.15 2.42 3hhgH1 GLN 65 HB3 0.10 0.07 0.11 -0.04 2.02 2.26 3hhgH1 GLN 65 HG2 0.06 -0.00 -0.04 -0.04 2.40 2.37 3hhgH1 GLN 65 HG3 0.05 -0.03 0.11 -0.04 2.39 2.48 3hhgH1 GLN 65 HE21 0.03 0.01 0.00 -0.04 6.97 6.97 3hhgH1 GLN 65 HE22 0.03 -0.01 0.01 -0.04 7.69 7.69 3hhgH1 TYR 66 H 0.28 0.40 -0.25 -0.55 8.29 8.17 3hhgH1 TYR 66 HA 0.06 0.10 0.66 -0.75 4.56 4.62 3hhgH1 TYR 66 HB2 0.02 0.06 0.03 -0.04 3.06 3.12 3hhgH1 TYR 66 HB3 0.08 0.05 -0.02 -0.04 2.98 3.05 3hhgH1 TYR 66 HD2 -0.07 0.03 -0.12 -0.04 7.15 6.96 3hhgH1 TYR 66 HE2 -0.04 -0.00 -0.04 -0.04 6.85 6.73 3hhgH1 PHE 67 H 0.49 0.28 -0.35 -0.55 8.34 8.21 3hhgH1 PHE 67 HA 0.32 -0.00 0.44 -0.75 4.62 4.62 3hhgH1 PHE 67 HB2 0.09 0.04 0.14 -0.04 3.15 3.37 3hhgH1 PHE 67 HB3 0.08 0.16 0.24 -0.04 3.06 3.50 3hhgH1 PHE 67 HD2 -0.22 0.00 -0.07 -0.04 7.28 6.95 3hhgH1 PHE 67 HE2 -0.17 0.07 0.02 -0.04 7.38 7.25 3hhgH1 PHE 67 HZ -0.25 0.03 -0.02 -0.04 7.32 7.04 3hhgH1 ARG 68 H 0.14 0.59 -0.05 -0.55 8.46 8.58 3hhgH1 ARG 68 HA -0.23 0.03 0.36 -0.75 4.34 3.75 3hhgH1 ARG 68 HB2 0.05 0.00 0.08 -0.04 1.90 1.99 3hhgH1 ARG 68 HB3 0.03 0.06 0.12 -0.04 1.80 1.97 3hhgH1 ARG 68 HG2 0.00 0.00 -0.03 -0.04 1.67 1.60 3hhgH1 ARG 68 HG3 -0.04 0.01 -0.27 -0.04 1.67 1.33 3hhgH1 ARG 68 HD2 -0.05 -0.00 -0.06 -0.04 3.22 3.07 3hhgH1 ARG 68 HD3 -0.08 -0.05 0.08 -0.04 3.22 3.13 3hhgH1 ARG 69 H -0.10 0.33 -0.32 -0.55 8.46 7.81 3hhgH1 ARG 69 HA -0.13 0.05 0.54 -0.75 4.34 4.04 3hhgH1 ARG 69 HB2 -0.27 0.08 0.15 -0.04 1.90 1.82 3hhgH1 ARG 69 HB3 -0.21 -0.05 -0.01 -0.04 1.80 1.50 3hhgH1 ARG 69 HG2 -0.07 -0.02 0.02 -0.04 1.67 1.55 3hhgH1 ARG 69 HG3 -0.06 0.13 0.08 -0.04 1.67 1.78 3hhgH1 ARG 69 HD2 -0.05 0.00 0.01 -0.04 3.22 3.15 3hhgH1 ARG 69 HD3 -0.08 -0.03 0.00 -0.04 3.22 3.08 3hhgH1 ALA 70 H -0.26 0.74 -0.08 -0.55 8.40 8.25 3hhgH1 ALA 70 HA -0.19 -0.06 0.34 -0.75 4.34 3.68 3hhgH1 ALA 70 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 3hhgH1 GLN 71 H -0.42 0.77 -0.17 -0.55 8.47 8.11 3hhgH1 GLN 71 HA -0.22 -0.01 0.38 -0.75 4.36 3.76 3hhgH1 GLN 71 HB2 -0.97 0.01 0.06 -0.04 2.15 1.20 3hhgH1 GLN 71 HB3 -0.43 0.11 0.09 -0.04 2.02 1.76 3hhgH1 GLN 71 HG2 -0.14 0.02 -0.21 -0.04 2.40 2.03 3hhgH1 GLN 71 HG3 -0.17 -0.06 -0.02 -0.04 2.39 2.11 3hhgH1 GLN 71 HE21 -0.28 -0.03 -0.11 -0.04 6.97 6.50 3hhgH1 GLN 71 HE22 -0.00 -0.01 -0.09 -0.04 7.69 7.55 3hhgH1 ARG 72 H -0.17 0.45 -0.13 -0.55 8.46 8.05 3hhgH1 ARG 72 HA -0.07 0.02 0.36 -0.75 4.34 3.90 3hhgH1 ARG 72 HB2 -0.09 0.11 0.14 -0.04 1.90 2.02 3hhgH1 ARG 72 HB3 -0.09 0.05 0.11 -0.04 1.80 1.83 3hhgH1 ARG 72 HG2 -0.05 -0.06 -0.09 -0.04 1.67 1.43 3hhgH1 ARG 72 HG3 -0.05 -0.01 0.05 -0.04 1.67 1.62 3hhgH1 ARG 72 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.12 3hhgH1 ARG 72 HD3 -0.05 0.04 0.00 -0.04 3.22 3.17 3hhgH1 ILE 73 H -0.10 0.58 -0.13 -0.55 8.25 8.05 3hhgH1 ILE 73 HA -0.04 0.02 0.39 -0.75 4.18 3.79 3hhgH1 ILE 73 HB -0.07 0.17 0.13 -0.04 1.89 2.07 3hhgH1 ILE 73 HG12 -0.09 0.12 0.05 -0.04 1.49 1.53 3hhgH1 ILE 73 HG13 -0.09 -0.05 -0.05 -0.04 1.21 0.98 3hhgH1 ILE 73 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.66 3hhgH1 ILE 73 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.77 3hhgH1 LEU 74 H -0.05 0.49 -0.16 -0.55 8.37 8.10 3hhgH1 LEU 74 HA -0.00 -0.04 0.35 -0.75 4.35 3.90 3hhgH1 LEU 74 HB2 -0.03 0.17 0.09 -0.04 1.64 1.83 3hhgH1 LEU 74 HB3 0.01 -0.06 0.04 -0.04 1.64 1.59 3hhgH1 LEU 74 HG -0.01 0.24 0.05 -0.04 1.64 1.88 3hhgH1 LEU 74 HD13 0.03 -0.02 -0.21 -0.04 0.93 0.69 3hhgH1 LEU 74 HD23 0.02 -0.04 -0.05 -0.04 0.89 0.78 3hhgH1 GLN 75 H -0.04 0.46 -0.29 -0.55 8.47 8.06 3hhgH1 GLN 75 HA -0.00 0.03 0.57 -0.75 4.36 4.21 3hhgH1 GLN 75 HB2 -0.04 0.05 0.24 -0.04 2.15 2.36 3hhgH1 GLN 75 HB3 -0.02 -0.03 -0.00 -0.04 2.02 1.93 3hhgH1 GLN 75 HG2 0.00 -0.02 -0.00 -0.04 2.40 2.34 3hhgH1 GLN 75 HG3 -0.03 0.08 -0.02 -0.04 2.39 2.38 3hhgH1 GLN 75 HE21 0.04 0.03 -0.09 -0.04 6.97 6.92 3hhgH1 GLN 75 HE22 0.05 0.00 -0.09 -0.04 7.69 7.62 3hhgH1 GLU 76 H -0.02 0.82 0.14 -0.55 8.60 8.98 3hhgH1 GLU 76 HA -0.01 -0.01 0.42 -0.75 4.29 3.94 3hhgH1 GLU 76 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.13 3hhgH1 GLU 76 HB3 -0.02 0.01 0.09 -0.04 1.99 2.03 3hhgH1 GLU 76 HG2 -0.03 0.21 0.03 -0.04 2.34 2.51 3hhgH1 GLU 76 HG3 -0.02 -0.04 -0.16 -0.04 2.34 2.08 3hhgH1 MET 77 H -0.01 0.41 -0.47 -0.55 8.47 7.86 3hhgH1 MET 77 HA 0.00 0.06 0.72 -0.75 4.52 4.55 3hhgH1 MET 77 HB2 -0.00 0.31 0.11 -0.04 2.15 2.52 3hhgH1 MET 77 HB3 0.01 0.02 0.09 -0.04 2.03 2.11 3hhgH1 MET 77 HG2 0.01 -0.03 -0.08 -0.04 2.63 2.49 3hhgH1 MET 77 HG3 0.01 -0.01 0.04 -0.04 2.56 2.55 3hhgH1 MET 77 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.03 3hhgH1 ALA 78 H 0.01 0.50 -0.03 -0.55 8.40 8.34 3hhgH1 ALA 78 HA 0.02 -0.02 0.47 -0.75 4.34 4.05 3hhgH1 ALA 78 HB3 0.03 0.07 0.18 -0.04 1.41 1.64 3hhgH1 ALA 79 H 0.01 0.34 -0.25 -0.55 8.40 7.95 3hhgH1 ALA 79 HA 0.02 0.05 0.45 -0.75 4.34 4.10 3hhgH1 ALA 79 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 3hhgH1 ALA 80 H 0.01 0.37 -0.30 -0.55 8.40 7.94 3hhgH1 ALA 80 HA 0.01 0.05 0.58 -0.75 4.34 4.23 3hhgH1 ALA 80 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3hhgH1 GLU 81 H 0.02 0.42 -0.25 -0.55 8.60 8.23 3hhgH1 GLU 81 HA 0.02 0.03 0.54 -0.75 4.29 4.12 3hhgH1 GLU 81 HB2 0.02 0.04 0.09 -0.04 2.09 2.21 3hhgH1 GLU 81 HB3 0.02 0.20 0.17 -0.04 1.99 2.35 3hhgH1 GLU 81 HG2 0.03 -0.01 -0.11 -0.04 2.34 2.21 3hhgH1 GLU 81 HG3 0.02 -0.03 0.03 -0.04 2.34 2.31 3hhgH1 THR 82 H 0.02 0.63 -0.09 -0.55 8.28 8.30 3hhgH1 THR 82 HA 0.02 -0.01 0.40 -0.75 4.39 4.04 3hhgH1 THR 82 HB 0.03 0.11 0.21 -0.04 4.32 4.63 3hhgH1 THR 82 HG23 0.03 -0.01 -0.25 -0.04 1.22 0.95 3hhgH1 GLU 83 H 0.03 0.75 -0.03 -0.55 8.60 8.80 3hhgH1 GLU 83 HA 0.04 0.03 0.30 -0.75 4.29 3.90 3hhgH1 GLU 83 HB2 0.03 0.10 0.14 -0.04 2.09 2.32 3hhgH1 GLU 83 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 3hhgH1 GLU 83 HG2 0.01 0.00 -0.07 -0.04 2.34 2.24 3hhgH1 GLU 83 HG3 0.03 0.00 0.05 -0.04 2.34 2.38 3hhgH1 MET 84 H 0.01 0.30 -0.65 -0.55 8.47 7.58 3hhgH1 MET 84 HA -0.01 0.10 0.73 -0.75 4.52 4.59 3hhgH1 MET 84 HB2 0.01 0.16 0.12 -0.04 2.15 2.39 3hhgH1 MET 84 HB3 0.01 -0.09 0.02 -0.04 2.03 1.93 3hhgH1 MET 84 HG2 0.01 0.17 0.01 -0.04 2.63 2.78 3hhgH1 MET 84 HG3 0.01 -0.07 0.02 -0.04 2.56 2.47 3hhgH1 MET 84 HE3 -0.01 0.02 -0.24 -0.04 2.10 1.84 3hhgH1 LEU 85 H 0.02 0.45 0.04 -0.55 8.37 8.33 3hhgH1 LEU 85 HA 0.03 -0.02 0.53 -0.75 4.35 4.13 3hhgH1 LEU 85 HB2 0.02 0.11 0.15 -0.04 1.64 1.88 3hhgH1 LEU 85 HB3 0.02 -0.09 0.04 -0.04 1.64 1.58 3hhgH1 LEU 85 HG 0.02 0.14 0.07 -0.04 1.64 1.83 3hhgH1 LEU 85 HD13 0.03 -0.03 -0.14 -0.04 0.93 0.75 3hhgH1 LEU 85 HD23 0.03 -0.02 0.02 -0.04 0.89 0.87 3hhgH1 ALA 86 H 0.02 0.42 -0.47 -0.55 8.40 7.81 3hhgH1 ALA 86 HA 0.02 0.10 0.64 -0.75 4.34 4.35 3hhgH1 ALA 86 HB3 0.04 -0.01 0.04 -0.04 1.41 1.44 3hhgH1 VAL 87 H -0.02 0.27 -0.47 -0.55 8.24 7.47 3hhgH1 VAL 87 HA -0.07 0.18 0.91 -0.75 4.13 4.40 3hhgH1 VAL 87 HB -0.18 -0.01 0.24 -0.04 2.12 2.13 3hhgH1 VAL 87 HG13 -0.38 -0.03 -0.06 -0.04 0.97 0.47 3hhgH1 VAL 87 HG23 -0.06 -0.01 0.12 -0.04 0.95 0.96 3hhgH1 HIS 88 H -0.04 0.16 0.10 -0.55 8.41 8.09 3hhgH1 HIS 88 HA 0.00 0.15 0.65 -0.75 4.63 4.67 3hhgH1 HIS 88 HB2 0.01 0.01 0.11 -0.04 3.26 3.35 3hhgH1 HIS 88 HB3 0.00 -0.02 0.20 -0.04 3.20 3.33 3hhgH1 HIS 88 HD2 0.01 0.01 0.03 -0.04 6.97 6.97 3hhgH1 HIS 88 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.68 3hhgH1 GLU 89 H 0.03 0.18 -0.51 -0.55 8.60 7.76 3hhgH1 GLU 89 HA 0.03 0.08 0.51 -0.75 4.29 4.16 3hhgH1 GLU 89 HB2 0.03 0.20 0.06 -0.04 2.09 2.33 3hhgH1 GLU 89 HB3 0.02 -0.09 0.11 -0.04 1.99 1.99 3hhgH1 GLU 89 HG2 0.04 0.08 -0.02 -0.04 2.34 2.40 3hhgH1 GLU 89 HG3 0.06 -0.13 -0.46 -0.04 2.34 1.77 3hhgH1 ILE 90 H 0.00 0.18 0.11 -0.55 8.25 7.99 3hhgH1 ILE 90 HA 0.03 0.30 0.86 -0.75 4.18 4.61 3hhgH1 ILE 90 HB -0.03 -0.09 -0.05 -0.04 1.89 1.68 3hhgH1 ILE 90 HG12 0.03 0.13 -0.02 -0.04 1.49 1.59 3hhgH1 ILE 90 HG13 0.01 -0.00 -0.57 -0.04 1.21 0.61 3hhgH1 ILE 90 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.63 3hhgH1 ILE 90 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 3hhgH1 PRO 91 HA -0.00 -0.03 0.46 -0.51 4.44 4.35 3hhgH1 PRO 91 HB2 -0.06 0.01 -0.01 -0.04 2.28 2.18 3hhgH1 PRO 91 HB3 -0.10 0.02 -0.06 -0.04 2.02 1.84 3hhgH1 PRO 91 HG2 0.20 0.01 0.16 -0.04 2.03 2.37 3hhgH1 PRO 91 HG3 0.08 0.09 0.07 -0.04 2.03 2.23 3hhgH1 PRO 91 HD2 0.09 0.14 0.20 -0.04 3.68 4.07 3hhgH1 PRO 91 HD3 0.05 0.19 0.14 -0.04 3.65 3.99 3hhgH1 GLN 92 H 0.00 0.27 0.23 -0.55 8.47 8.42 3hhgH1 GLN 92 HA 0.08 0.14 0.43 -0.75 4.36 4.25 3hhgH1 GLN 92 HB2 -0.08 0.04 -0.08 -0.04 2.15 1.99 3hhgH1 GLN 92 HB3 -0.04 0.02 -0.03 -0.04 2.02 1.92 3hhgH1 GLN 92 HG2 -0.05 -0.03 -0.05 -0.04 2.40 2.23 3hhgH1 GLN 92 HG3 -0.01 -0.06 -0.32 -0.04 2.39 1.97 3hhgH1 GLN 92 HE21 0.05 0.01 0.04 -0.04 6.97 7.03 3hhgH1 GLN 92 HE22 0.02 -0.11 -0.06 -0.04 7.69 7.49 3hhgH1 GLY 93 H 0.05 0.47 0.20 -0.55 8.43 8.60 3hhgH1 GLY 93 HA2 0.02 0.02 0.30 -0.51 4.01 3.84 3hhgH1 GLY 93 HA3 0.01 0.20 0.83 -0.51 4.01 4.54 3hhgH1 VAL 94 H 0.00 0.12 0.16 -0.55 8.24 7.97 3hhgH1 VAL 94 HA -0.00 0.27 0.58 -0.75 4.13 4.21 3hhgH1 VAL 94 HB -0.00 -0.03 0.13 -0.04 2.12 2.18 3hhgH1 VAL 94 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.95 3hhgH1 VAL 94 HG23 -0.01 0.00 -0.09 -0.04 0.95 0.80 3hhgH1 LEU 95 H -0.04 0.84 0.26 -0.55 8.37 8.88 3hhgH1 LEU 95 HA -0.08 0.10 0.83 -0.75 4.35 4.44 3hhgH1 LEU 95 HB2 -0.06 0.08 -0.24 -0.04 1.64 1.38 3hhgH1 LEU 95 HB3 -0.12 -0.02 -0.03 -0.04 1.64 1.43 3hhgH1 LEU 95 HG -0.47 -0.08 -0.31 -0.04 1.64 0.73 3hhgH1 LEU 95 HD13 -0.17 -0.03 -0.16 -0.04 0.93 0.52 3hhgH1 LEU 95 HD23 -0.26 0.02 -0.19 -0.04 0.89 0.41 3hhgH1 SER 96 H -0.09 0.17 0.07 -0.55 8.46 8.06 3hhgH1 SER 96 HA -0.09 0.28 0.79 -0.75 4.49 4.72 3hhgH1 SER 96 HB2 -0.03 -0.22 0.22 -0.04 3.95 3.87 3hhgH1 SER 96 HB3 -0.03 0.08 0.08 -0.04 3.93 4.01 3hhgH1 VAL 97 H -0.14 0.50 0.32 -0.55 8.24 8.37 3hhgH1 VAL 97 HA -0.10 0.27 0.95 -0.75 4.13 4.49 3hhgH1 VAL 97 HB -0.06 -0.04 -0.03 -0.04 2.12 1.95 3hhgH1 VAL 97 HG13 -0.66 0.01 -0.18 -0.04 0.97 0.10 3hhgH1 VAL 97 HG23 -0.10 0.01 0.01 -0.04 0.95 0.84 3hhgH1 ASP 98 H -0.02 0.68 0.37 -0.55 8.40 8.89 3hhgH1 ASP 98 HA -0.01 0.24 0.64 -0.75 4.63 4.74 3hhgH1 ASP 98 HB2 -0.01 0.00 -0.16 -0.04 2.71 2.50 3hhgH1 ASP 98 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 3hhgH1 SER 99 H 0.01 0.53 0.20 -0.55 8.46 8.65 3hhgH1 SER 99 HA 0.02 0.25 1.05 -0.75 4.49 5.06 3hhgH1 SER 99 HB2 0.06 0.00 0.02 -0.04 3.95 3.98 3hhgH1 SER 99 HB3 0.07 -0.02 0.15 -0.04 3.93 4.10 3hhgH1 ALA 100 H 0.06 0.31 0.30 -0.55 8.40 8.52 3hhgH1 ALA 100 HA 0.04 0.15 0.69 -0.75 4.34 4.46 3hhgH1 ALA 100 HB3 0.11 -0.01 0.21 -0.04 1.41 1.68 3hhgH1 MET 101 H 0.06 0.14 0.22 -0.55 8.47 8.34 3hhgH1 MET 101 HA 0.06 0.14 0.31 -0.75 4.52 4.29 3hhgH1 MET 101 HB2 0.05 0.08 0.14 -0.04 2.15 2.37 3hhgH1 MET 101 HB3 0.06 -0.13 0.14 -0.04 2.03 2.06 3hhgH1 MET 101 HG2 0.04 0.02 -0.03 -0.04 2.63 2.62 3hhgH1 MET 101 HG3 0.06 -0.01 -0.16 -0.04 2.56 2.41 3hhgH1 MET 101 HE3 0.03 0.02 -0.04 -0.04 2.10 2.07 3hhgH1 PRO 102 HA 0.03 0.13 0.43 -0.51 4.44 4.52 3hhgH1 PRO 102 HB2 0.22 0.05 -0.02 -0.04 2.28 2.49 3hhgH1 PRO 102 HB3 -0.08 0.09 0.02 -0.04 2.02 2.01 3hhgH1 PRO 102 HG2 0.12 0.07 0.09 -0.04 2.03 2.28 3hhgH1 PRO 102 HG3 0.02 -0.11 0.08 -0.04 2.03 1.98 3hhgH1 PRO 102 HD2 0.11 0.05 0.03 -0.04 3.68 3.83 3hhgH1 PRO 102 HD3 0.07 0.01 0.18 -0.04 3.65 3.87 3hhgH1 MET 103 H 0.19 0.22 -0.41 -0.55 8.47 7.92 3hhgH1 MET 103 HA 0.22 0.09 0.37 -0.75 4.52 4.44 3hhgH1 MET 103 HB2 0.13 0.12 0.14 -0.04 2.15 2.50 3hhgH1 MET 103 HB3 0.07 0.03 -0.06 -0.04 2.03 2.03 3hhgH1 MET 103 HG2 0.00 0.03 -0.07 -0.04 2.63 2.55 3hhgH1 MET 103 HG3 0.31 -0.09 -0.01 -0.04 2.56 2.73 3hhgH1 MET 103 HE3 0.08 0.02 -0.12 -0.04 2.10 2.04 3hhgH1 VAL 104 H 0.10 0.42 0.01 -0.55 8.24 8.22 3hhgH1 VAL 104 HA 0.06 -0.03 0.38 -0.75 4.13 3.79 3hhgH1 VAL 104 HB 0.06 0.04 0.05 -0.04 2.12 2.23 3hhgH1 VAL 104 HG13 0.03 0.02 -0.15 -0.04 0.97 0.84 3hhgH1 VAL 104 HG23 0.05 0.02 0.01 -0.04 0.95 0.98 3hhgH1 LEU 105 H 0.13 0.40 -0.27 -0.55 8.37 8.08 3hhgH1 LEU 105 HA 0.06 0.07 0.43 -0.75 4.35 4.15 3hhgH1 LEU 105 HB2 0.21 0.11 0.08 -0.04 1.64 2.00 3hhgH1 LEU 105 HB3 0.21 0.04 -0.08 -0.04 1.64 1.77 3hhgH1 LEU 105 HG 0.07 -0.04 -0.01 -0.04 1.64 1.61 3hhgH1 LEU 105 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.88 3hhgH1 LEU 105 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 3hhgH1 HIS 106 H 0.29 0.22 -0.17 -0.55 8.41 8.20 3hhgH1 HIS 106 HA 0.03 0.18 0.66 -0.75 4.63 4.75 3hhgH1 HIS 106 HB2 0.23 0.09 0.16 -0.04 3.26 3.69 3hhgH1 HIS 106 HB3 0.14 0.02 -0.05 -0.04 3.20 3.27 3hhgH1 HIS 106 HD2 0.01 0.04 0.05 -0.04 6.97 7.02 3hhgH1 HIS 106 HE1 -0.01 -0.07 -0.01 -0.04 7.75 7.61 3hhgH1 LEU 107 H 0.11 0.59 0.18 -0.55 8.37 8.70 3hhgH1 LEU 107 HA -0.06 0.19 0.58 -0.75 4.35 4.30 3hhgH1 LEU 107 HB2 -0.07 -0.06 0.07 -0.04 1.64 1.54 3hhgH1 LEU 107 HB3 -0.18 0.04 -0.05 -0.04 1.64 1.41 3hhgH1 LEU 107 HG -0.16 -0.05 0.03 -0.04 1.64 1.41 3hhgH1 LEU 107 HD13 -0.65 -0.02 -0.07 -0.04 0.93 0.14 3hhgH1 LEU 107 HD23 -0.39 0.02 -0.16 -0.04 0.89 0.32 3hhgH1 LEU 108 H 0.03 0.23 0.06 -0.55 8.37 8.15 3hhgH1 LEU 108 HA 0.02 0.09 0.26 -0.75 4.35 3.97 3hhgH1 LEU 108 HB2 0.04 0.08 0.17 -0.04 1.64 1.89 3hhgH1 LEU 108 HB3 0.04 0.00 -0.02 -0.04 1.64 1.62 3hhgH1 LEU 108 HG 0.04 -0.05 -0.13 -0.04 1.64 1.46 3hhgH1 LEU 108 HD13 0.09 -0.03 -0.06 -0.04 0.93 0.88 3hhgH1 LEU 108 HD23 0.06 0.02 -0.13 -0.04 0.89 0.80 3hhgH1 ALA 109 H 0.03 0.44 -0.13 -0.55 8.40 8.20 3hhgH1 ALA 109 HA 0.02 -0.05 0.31 -0.75 4.34 3.87 3hhgH1 ALA 109 HB3 0.01 0.07 0.10 -0.04 1.41 1.54 3hhgH1 PRO 110 HA 0.01 0.06 0.54 -0.51 4.44 4.54 3hhgH1 PRO 110 HB2 -0.01 0.01 0.06 -0.04 2.28 2.30 3hhgH1 PRO 110 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.03 3hhgH1 PRO 110 HG2 -0.01 0.13 -0.07 -0.04 2.03 2.04 3hhgH1 PRO 110 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 3hhgH1 PRO 110 HD2 0.01 -0.07 -0.78 -0.04 3.68 2.80 3hhgH1 PRO 110 HD3 -0.02 0.21 -0.04 -0.04 3.65 3.76 3hhgH1 LEU 111 H 0.05 0.36 -0.61 -0.55 8.37 7.62 3hhgH1 LEU 111 HA 0.13 0.12 0.90 -0.75 4.35 4.75 3hhgH1 LEU 111 HB2 0.10 0.17 0.09 -0.04 1.64 1.96 3hhgH1 LEU 111 HB3 0.36 -0.10 -0.00 -0.04 1.64 1.86 3hhgH1 LEU 111 HG 0.12 -0.05 0.02 -0.04 1.64 1.69 3hhgH1 LEU 111 HD13 0.01 0.07 -0.23 -0.04 0.93 0.74 3hhgH1 LEU 111 HD23 0.00 0.05 -0.09 -0.04 0.89 0.81 3hhgH1 ALA 112 H 0.05 0.53 0.09 -0.55 8.40 8.53 3hhgH1 ALA 112 HA 0.07 0.01 0.46 -0.75 4.34 4.12 3hhgH1 ALA 112 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 3hhgH1 ALA 113 H 0.05 0.21 -0.31 -0.55 8.40 7.81 3hhgH1 ALA 113 HA 0.03 0.04 0.35 -0.75 4.34 4.01 3hhgH1 ALA 113 HB3 0.03 0.03 0.01 -0.04 1.41 1.43 3hhgH1 LYS 114 H 0.12 0.17 -0.28 -0.55 8.42 7.87 3hhgH1 LYS 114 HA 0.07 0.04 0.49 -0.75 4.32 4.16 3hhgH1 LYS 114 HB2 0.15 -0.01 0.11 -0.04 1.87 2.08 3hhgH1 LYS 114 HB3 0.41 0.13 0.17 -0.04 1.79 2.45 3hhgH1 LYS 114 HG2 0.40 0.00 -0.20 -0.04 1.46 1.62 3hhgH1 LYS 114 HG3 0.12 -0.04 0.02 -0.04 1.46 1.53 3hhgH1 LYS 114 HD2 0.07 -0.01 0.03 -0.04 1.69 1.74 3hhgH1 LYS 114 HD3 0.18 0.03 0.00 -0.04 1.68 1.85 3hhgH1 LYS 114 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 3hhgH1 LYS 114 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.94 3hhgH1 PHE 115 H 0.14 0.58 0.01 -0.55 8.34 8.51 3hhgH1 PHE 115 HA -0.27 -0.01 0.24 -0.75 4.62 3.82 3hhgH1 PHE 115 HB2 -1.07 0.01 0.04 -0.04 3.15 2.09 3hhgH1 PHE 115 HB3 -0.23 0.01 0.07 -0.04 3.06 2.87 3hhgH1 PHE 115 HD2 -0.62 0.02 -0.14 -0.04 7.28 6.50 3hhgH1 PHE 115 HE2 -0.01 0.01 -0.12 -0.04 7.38 7.21 3hhgH1 PHE 115 HZ 0.01 -0.02 -0.11 -0.04 7.32 7.16 3hhgH1 ASN 116 H 0.07 0.67 -0.36 -0.55 8.53 8.36 3hhgH1 ASN 116 HA -0.01 0.05 0.42 -0.75 4.76 4.47 3hhgH1 ASN 116 HB2 0.04 -0.06 0.06 -0.04 2.88 2.88 3hhgH1 ASN 116 HB3 0.01 0.16 0.14 -0.04 2.79 3.06 3hhgH1 ASN 116 HD21 -0.02 -0.06 -0.06 -0.04 7.03 6.85 3hhgH1 ASN 116 HD22 -0.01 0.04 0.01 -0.04 7.74 7.75 3hhgH1 GLU 117 H -0.05 0.35 -0.05 -0.55 8.60 8.30 3hhgH1 GLU 117 HA -0.09 -0.02 0.25 -0.75 4.29 3.68 3hhgH1 GLU 117 HB2 -0.06 0.10 0.18 -0.04 2.09 2.27 3hhgH1 GLU 117 HB3 -0.08 -0.05 0.01 -0.04 1.99 1.83 3hhgH1 GLU 117 HG2 -0.04 -0.06 0.06 -0.04 2.34 2.26 3hhgH1 GLU 117 HG3 -0.02 0.18 0.14 -0.04 2.34 2.60 3hhgH1 ARG 118 H -0.21 0.36 -0.20 -0.55 8.46 7.86 3hhgH1 ARG 118 HA -0.34 -0.01 0.33 -0.75 4.34 3.57 3hhgH1 ARG 118 HB2 -0.53 0.06 0.02 -0.04 1.90 1.40 3hhgH1 ARG 118 HB3 -1.03 -0.03 -0.01 -0.04 1.80 0.68 3hhgH1 ARG 118 HG2 -0.18 -0.04 0.01 -0.04 1.67 1.42 3hhgH1 ARG 118 HG3 -0.09 0.07 -0.00 -0.04 1.67 1.62 3hhgH1 ARG 118 HD2 0.04 -0.04 -0.03 -0.04 3.22 3.14 3hhgH1 ARG 118 HD3 0.19 -0.01 -0.08 -0.04 3.22 3.28 3hhgH1 TYR 119 H -0.38 0.44 -0.37 -0.55 8.29 7.43 3hhgH1 TYR 119 HA -0.13 0.13 0.86 -0.75 4.56 4.67 3hhgH1 TYR 119 HB2 -0.65 0.05 0.19 -0.04 3.06 2.61 3hhgH1 TYR 119 HB3 -0.19 -0.08 0.12 -0.04 2.98 2.80 3hhgH1 TYR 119 HD2 -0.60 0.06 0.02 -0.04 7.15 6.59 3hhgH1 TYR 119 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 3hhgH1 PRO 120 HA -0.09 0.18 0.49 -0.51 4.44 4.51 3hhgH1 PRO 120 HB2 -0.24 -0.07 -0.01 -0.04 2.28 1.91 3hhgH1 PRO 120 HB3 -0.13 -0.00 0.08 -0.04 2.02 1.93 3hhgH1 PRO 120 HG2 -0.19 -0.07 0.04 -0.04 2.03 1.76 3hhgH1 PRO 120 HG3 -0.14 0.24 0.09 -0.04 2.03 2.19 3hhgH1 PRO 120 HD2 -0.07 -0.03 0.13 -0.04 3.68 3.67 3hhgH1 PRO 120 HD3 -0.14 0.32 -0.28 -0.04 3.65 3.50 3hhgH1 HIS 121 H 0.02 0.16 -0.23 -0.55 8.41 7.81 3hhgH1 HIS 121 HA 0.00 0.10 0.69 -0.75 4.63 4.67 3hhgH1 HIS 121 HB2 0.02 0.32 0.13 -0.04 3.26 3.69 3hhgH1 HIS 121 HB3 0.01 -0.16 0.15 -0.04 3.20 3.15 3hhgH1 HIS 121 HD2 0.01 0.07 -0.01 -0.04 6.97 7.00 3hhgH1 HIS 121 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.64 3hhgH1 ILE 122 H 0.06 0.37 -0.29 -0.55 8.25 7.84 3hhgH1 ILE 122 HA 0.06 -0.03 0.58 -0.75 4.18 4.04 3hhgH1 ILE 122 HB 0.08 0.21 0.11 -0.04 1.89 2.26 3hhgH1 ILE 122 HG12 0.04 -0.11 -0.33 -0.04 1.49 1.04 3hhgH1 ILE 122 HG13 0.06 0.07 -0.12 -0.04 1.21 1.17 3hhgH1 ILE 122 HG23 0.15 -0.03 -0.30 -0.04 0.93 0.72 3hhgH1 ILE 122 HD13 -0.09 -0.00 -0.07 -0.04 0.88 0.68 3hhgH1 ARG 123 H 0.04 0.34 0.01 -0.55 8.46 8.29 3hhgH1 ARG 123 HA 0.03 0.16 0.69 -0.75 4.34 4.47 3hhgH1 ARG 123 HB2 0.01 -0.15 0.00 -0.04 1.90 1.73 3hhgH1 ARG 123 HB3 0.01 0.02 -0.03 -0.04 1.80 1.76 3hhgH1 ARG 123 HG2 0.02 0.08 -0.08 -0.04 1.67 1.65 3hhgH1 ARG 123 HG3 0.03 0.06 -0.09 -0.04 1.67 1.62 3hhgH1 ARG 123 HD2 0.01 -0.09 -0.03 -0.04 3.22 3.07 3hhgH1 ARG 123 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 3hhgH1 LEU 124 H 0.04 0.27 0.10 -0.55 8.37 8.24 3hhgH1 LEU 124 HA -0.06 0.10 0.52 -0.75 4.35 4.16 3hhgH1 LEU 124 HB2 0.09 0.13 0.06 -0.04 1.64 1.88 3hhgH1 LEU 124 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 3hhgH1 LEU 124 HG -0.21 0.01 -0.04 -0.04 1.64 1.36 3hhgH1 LEU 124 HD13 -0.10 0.01 -0.07 -0.04 0.93 0.73 3hhgH1 LEU 124 HD23 -0.18 -0.04 -0.11 -0.04 0.89 0.52 3hhgH1 SER 125 H -0.10 0.82 0.36 -0.55 8.46 8.99 3hhgH1 SER 125 HA -0.03 0.17 0.85 -0.75 4.49 4.72 3hhgH1 SER 125 HB2 -0.03 0.06 -0.11 -0.04 3.95 3.82 3hhgH1 SER 125 HB3 -0.05 -0.07 0.03 -0.04 3.93 3.79 3hhgH1 LEU 126 H -0.03 0.22 -0.02 -0.55 8.37 8.00 3hhgH1 LEU 126 HA -0.05 0.07 0.72 -0.75 4.35 4.35 3hhgH1 LEU 126 HB2 -0.01 0.01 0.19 -0.04 1.64 1.79 3hhgH1 LEU 126 HB3 -0.00 -0.00 0.06 -0.04 1.64 1.66 3hhgH1 LEU 126 HG -0.02 0.01 -0.02 -0.04 1.64 1.57 3hhgH1 LEU 126 HD13 0.01 0.01 -0.03 -0.04 0.93 0.87 3hhgH1 LEU 126 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 3hhgH1 VAL 127 H -0.03 0.80 0.48 -0.55 8.24 8.94 3hhgH1 VAL 127 HA -0.01 0.16 0.85 -0.75 4.13 4.38 3hhgH1 VAL 127 HB -0.02 -0.08 -0.06 -0.04 2.12 1.93 3hhgH1 VAL 127 HG13 -0.01 -0.04 0.05 -0.04 0.97 0.94 3hhgH1 VAL 127 HG23 -0.02 0.07 -0.14 -0.04 0.95 0.81 3hhgH1 SER 128 H -0.00 0.26 0.18 -0.55 8.46 8.35 3hhgH1 SER 128 HA -0.00 0.05 0.57 -0.75 4.49 4.36 3hhgH1 SER 128 HB2 0.01 -0.04 0.00 -0.04 3.95 3.88 3hhgH1 SER 128 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 3hhgH1 SER 129 H -0.02 0.33 0.08 -0.55 8.46 8.30 3hhgH1 SER 129 HA -0.01 0.15 0.71 -0.75 4.49 4.59 3hhgH1 SER 129 HB2 -0.02 0.07 -0.22 -0.04 3.95 3.74 3hhgH1 SER 129 HB3 -0.05 0.08 -0.12 -0.04 3.93 3.80 3hhgH1 GLU 130 H -0.02 0.06 0.18 -0.55 8.60 8.27 3hhgH1 GLU 130 HA -0.04 0.15 0.77 -0.75 4.29 4.42 3hhgH1 GLU 130 HB2 -0.01 -0.06 0.18 -0.04 2.09 2.16 3hhgH1 GLU 130 HB3 -0.01 0.04 0.06 -0.04 1.99 2.04 3hhgH1 GLU 130 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 3hhgH1 GLU 130 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 3hhgH1 GLY 131 H -0.03 -0.02 0.14 -0.55 8.43 7.98 3hhgH1 GLY 131 HA2 -0.04 0.25 0.68 -0.51 4.01 4.39 3hhgH1 GLY 131 HA3 0.01 0.01 0.35 -0.51 4.01 3.87 3hhgH1 TYR 132 H 0.25 0.23 0.10 -0.55 8.29 8.32 3hhgH1 TYR 132 HA -0.01 0.18 0.59 -0.75 4.56 4.57 3hhgH1 TYR 132 HB2 -0.03 0.04 0.04 -0.04 3.06 3.08 3hhgH1 TYR 132 HB3 -0.04 0.03 0.12 -0.04 2.98 3.05 3hhgH1 TYR 132 HD2 -0.03 -0.02 -0.00 -0.04 7.15 7.06 3hhgH1 TYR 132 HE2 -0.03 0.03 -0.04 -0.04 6.85 6.77 3hhgH1 ILE 133 H 0.05 0.05 -0.46 -0.55 8.25 7.35 3hhgH1 ILE 133 HA 0.06 0.14 0.20 -0.75 4.18 3.82 3hhgH1 ILE 133 HB 0.03 -0.07 0.05 -0.04 1.89 1.86 3hhgH1 ILE 133 HG12 0.03 0.10 0.00 -0.04 1.49 1.59 3hhgH1 ILE 133 HG13 0.05 0.02 -0.00 -0.04 1.21 1.24 3hhgH1 ILE 133 HG23 0.03 0.04 -0.14 -0.04 0.93 0.82 3hhgH1 ILE 133 HD13 0.03 -0.04 0.02 -0.04 0.88 0.85 3hhgH1 ASN 134 H 0.03 0.10 -0.12 -0.55 8.53 7.98 3hhgH1 ASN 134 HA 0.03 0.12 0.38 -0.75 4.76 4.54 3hhgH1 ASN 134 HB2 0.02 0.02 -0.14 -0.04 2.88 2.74 3hhgH1 ASN 134 HB3 0.01 0.06 0.01 -0.04 2.79 2.83 3hhgH1 ASN 134 HD21 -0.02 0.03 -0.13 -0.04 7.03 6.86 3hhgH1 ASN 134 HD22 -0.00 0.06 -0.12 -0.04 7.74 7.63 3hhgH1 LEU 135 H 0.05 0.11 -0.38 -0.55 8.37 7.61 3hhgH1 LEU 135 HA 0.08 0.14 0.30 -0.75 4.35 4.11 3hhgH1 LEU 135 HB2 0.06 -0.06 -0.09 -0.04 1.64 1.51 3hhgH1 LEU 135 HB3 0.08 0.07 -0.00 -0.04 1.64 1.75 3hhgH1 LEU 135 HG -0.03 0.01 -0.28 -0.04 1.64 1.29 3hhgH1 LEU 135 HD13 0.12 -0.03 -0.15 -0.04 0.93 0.83 3hhgH1 LEU 135 HD23 0.10 -0.03 -0.11 -0.04 0.89 0.81 3hhgH1 ILE 136 H 0.06 0.35 -0.20 -0.55 8.25 7.91 3hhgH1 ILE 136 HA 0.04 0.03 0.47 -0.75 4.18 3.96 3hhgH1 ILE 136 HB 0.06 0.13 0.15 -0.04 1.89 2.19 3hhgH1 ILE 136 HG12 -0.07 -0.01 0.03 -0.04 1.49 1.40 3hhgH1 ILE 136 HG13 0.00 0.09 0.05 -0.04 1.21 1.31 3hhgH1 ILE 136 HG23 0.08 -0.01 -0.08 -0.04 0.93 0.88 3hhgH1 ILE 136 HD13 0.01 -0.04 -0.07 -0.04 0.88 0.74 3hhgH1 GLU 137 H 0.08 0.36 -0.19 -0.55 8.60 8.30 3hhgH1 GLU 137 HA 0.08 0.09 0.55 -0.75 4.29 4.25 3hhgH1 GLU 137 HB2 0.05 -0.01 0.11 -0.04 2.09 2.20 3hhgH1 GLU 137 HB3 0.04 -0.02 0.11 -0.04 1.99 2.08 3hhgH1 GLU 137 HG2 0.04 0.00 -0.01 -0.04 2.34 2.34 3hhgH1 GLU 137 HG3 0.05 0.07 0.00 -0.04 2.34 2.42 3hhgH1 ARG 138 H 0.14 0.22 -0.55 -0.55 8.46 7.72 3hhgH1 ARG 138 HA 0.13 0.19 0.34 -0.75 4.34 4.25 3hhgH1 ARG 138 HB2 0.02 0.12 -0.01 -0.04 1.90 1.99 3hhgH1 ARG 138 HB3 0.03 -0.07 0.15 -0.04 1.80 1.87 3hhgH1 ARG 138 HG2 0.13 -0.02 0.03 -0.04 1.67 1.77 3hhgH1 ARG 138 HG3 0.14 0.14 -0.32 -0.04 1.67 1.59 3hhgH1 ARG 138 HD2 -0.28 -0.01 -0.01 -0.04 3.22 2.88 3hhgH1 ARG 138 HD3 -0.09 0.01 -0.04 -0.04 3.22 3.05 3hhgH1 LYS 139 H 0.05 0.23 -0.24 -0.55 8.42 7.91 3hhgH1 LYS 139 HA 0.02 0.18 0.73 -0.75 4.32 4.49 3hhgH1 LYS 139 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 3hhgH1 LYS 139 HB3 0.02 0.06 -0.02 -0.04 1.79 1.81 3hhgH1 LYS 139 HG2 0.03 0.08 0.02 -0.04 1.46 1.55 3hhgH1 LYS 139 HG3 0.02 -0.04 -0.31 -0.04 1.46 1.09 3hhgH1 LYS 139 HD2 0.01 -0.12 -0.06 -0.04 1.69 1.49 3hhgH1 LYS 139 HD3 0.01 0.04 -0.07 -0.04 1.68 1.62 3hhgH1 LYS 139 HE2 0.02 0.09 -0.03 -0.04 2.99 3.02 3hhgH1 LYS 139 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.92 3hhgH1 VAL 140 H 0.04 0.08 -0.18 -0.55 8.24 7.63 3hhgH1 VAL 140 HA -0.00 0.19 0.60 -0.75 4.13 4.17 3hhgH1 VAL 140 HB 0.02 -0.17 -0.19 -0.04 2.12 1.74 3hhgH1 VAL 140 HG13 0.00 0.08 -0.23 -0.04 0.97 0.79 3hhgH1 VAL 140 HG23 -0.01 -0.00 -0.24 -0.04 0.95 0.66 3hhgH1 ASP 141 H -0.02 0.54 0.26 -0.55 8.40 8.64 3hhgH1 ASP 141 HA 0.06 0.16 0.62 -0.75 4.63 4.71 3hhgH1 ASP 141 HB2 -0.07 -0.03 0.08 -0.04 2.71 2.66 3hhgH1 ASP 141 HB3 -0.01 0.01 0.03 -0.04 2.70 2.70 3hhgH1 ILE 142 H -0.02 0.37 0.20 -0.55 8.25 8.25 3hhgH1 ILE 142 HA 0.10 0.23 0.80 -0.75 4.18 4.55 3hhgH1 ILE 142 HB -0.05 0.10 -0.23 -0.04 1.89 1.67 3hhgH1 ILE 142 HG12 0.09 0.01 -0.21 -0.04 1.49 1.34 3hhgH1 ILE 142 HG13 0.08 -0.12 -0.49 -0.04 1.21 0.65 3hhgH1 ILE 142 HG23 -0.16 -0.04 -0.15 -0.04 0.93 0.53 3hhgH1 ILE 142 HD13 0.06 0.01 -0.27 -0.04 0.88 0.65 3hhgH1 ALA 143 H 0.11 0.74 0.24 -0.55 8.40 8.94 3hhgH1 ALA 143 HA 0.02 0.08 1.04 -0.75 4.34 4.72 3hhgH1 ALA 143 HB3 0.02 0.00 0.05 -0.04 1.41 1.44 3hhgH1 LEU 144 H 0.04 0.19 0.00 -0.55 8.37 8.07 3hhgH1 LEU 144 HA 0.06 0.20 0.80 -0.75 4.35 4.66 3hhgH1 LEU 144 HB2 0.08 -0.14 0.16 -0.04 1.64 1.70 3hhgH1 LEU 144 HB3 0.08 0.04 -0.06 -0.04 1.64 1.66 3hhgH1 LEU 144 HG 0.11 -0.04 -0.13 -0.04 1.64 1.53 3hhgH1 LEU 144 HD13 0.12 0.00 -0.11 -0.04 0.93 0.90 3hhgH1 LEU 144 HD23 0.14 0.03 -0.23 -0.04 0.89 0.79 3hhgH1 ARG 145 H 0.04 0.82 0.37 -0.55 8.46 9.13 3hhgH1 ARG 145 HA 0.01 0.02 1.01 -0.75 4.34 4.63 3hhgH1 ARG 145 HB2 0.13 0.10 0.10 -0.04 1.90 2.18 3hhgH1 ARG 145 HB3 -0.00 -0.04 -0.00 -0.04 1.80 1.71 3hhgH1 ARG 145 HG2 -0.07 -0.06 -0.70 -0.04 1.67 0.80 3hhgH1 ARG 145 HG3 -0.45 -0.00 -0.17 -0.04 1.67 1.01 3hhgH1 ARG 145 HD2 -0.23 -0.02 -0.02 -0.04 3.22 2.91 3hhgH1 ARG 145 HD3 -0.07 0.02 0.12 -0.04 3.22 3.25 3hhgH1 ALA 146 H -0.12 0.11 0.15 -0.55 8.40 7.99 3hhgH1 ALA 146 HA -0.67 0.14 0.62 -0.75 4.34 3.68 3hhgH1 ALA 146 HB3 -1.29 -0.00 0.13 -0.04 1.41 0.20 3hhgH1 GLY 147 H -0.06 0.44 -0.59 -0.55 8.43 7.68 3hhgH1 GLY 147 HA2 0.02 0.16 0.73 -0.51 4.01 4.40 3hhgH1 GLY 147 HA3 0.09 -0.04 0.16 -0.51 4.01 3.70 3hhgH1 GLU 148 H 0.01 0.21 0.08 -0.55 8.60 8.35 3hhgH1 GLU 148 HA -0.06 0.21 0.85 -0.75 4.29 4.54 3hhgH1 GLU 148 HB2 -0.01 -0.00 0.18 -0.04 2.09 2.22 3hhgH1 GLU 148 HB3 -0.04 0.01 0.19 -0.04 1.99 2.11 3hhgH1 GLU 148 HG2 -0.08 0.06 -0.11 -0.04 2.34 2.17 3hhgH1 GLU 148 HG3 -0.11 0.02 -0.16 -0.04 2.34 2.05 3hhgH1 LEU 149 H -0.07 0.18 -0.46 -0.55 8.37 7.47 3hhgH1 LEU 149 HA -0.07 0.21 0.72 -0.75 4.35 4.46 3hhgH1 LEU 149 HB2 -0.07 -0.02 0.08 -0.04 1.64 1.59 3hhgH1 LEU 149 HB3 -0.07 0.03 0.16 -0.04 1.64 1.73 3hhgH1 LEU 149 HG -0.01 -0.12 -0.20 -0.04 1.64 1.27 3hhgH1 LEU 149 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 3hhgH1 LEU 149 HD23 -0.03 0.11 -0.06 -0.04 0.89 0.87 3hhgH1 ASP 150 H -0.11 0.21 -0.29 -0.55 8.40 7.67 3hhgH1 ASP 150 HA -0.25 0.19 0.72 -0.75 4.63 4.54 3hhgH1 ASP 150 HB2 -0.12 0.07 0.06 -0.04 2.71 2.68 3hhgH1 ASP 150 HB3 -0.19 0.06 0.09 -0.04 2.70 2.62 3hhgH1 ASP 151 H -0.10 0.15 -0.32 -0.55 8.40 7.59 3hhgH1 ASP 151 HA -0.07 0.14 0.52 -0.75 4.63 4.47 3hhgH1 ASP 151 HB2 -0.04 0.04 0.11 -0.04 2.71 2.77 3hhgH1 ASP 151 HB3 -0.05 0.02 0.04 -0.04 2.70 2.67 3hhgH1 SER 152 H -0.10 0.57 -0.07 -0.55 8.46 8.32 3hhgH1 SER 152 HA -0.07 0.21 0.72 -0.75 4.49 4.60 3hhgH1 SER 152 HB2 -0.11 0.02 -0.18 -0.04 3.95 3.63 3hhgH1 SER 152 HB3 -0.15 0.08 -0.10 -0.04 3.93 3.72 3hhgH1 GLY 153 H -0.06 0.16 -0.06 -0.55 8.43 7.92 3hhgH1 GLY 153 HA2 -0.04 0.06 0.36 -0.51 4.01 3.88 3hhgH1 GLY 153 HA3 -0.03 0.08 0.51 -0.51 4.01 4.06 3hhgH1 LEU 154 H -0.12 0.30 -0.77 -0.55 8.37 7.23 3hhgH1 LEU 154 HA -0.17 -0.15 0.70 -0.75 4.35 3.98 3hhgH1 LEU 154 HB2 -0.32 0.19 -0.09 -0.04 1.64 1.38 3hhgH1 LEU 154 HB3 -0.36 -0.04 0.06 -0.04 1.64 1.26 3hhgH1 LEU 154 HG -0.18 -0.11 -0.04 -0.04 1.64 1.26 3hhgH1 LEU 154 HD13 -0.17 -0.00 -0.18 -0.04 0.93 0.54 3hhgH1 LEU 154 HD23 -0.26 -0.01 -0.06 -0.04 0.89 0.52 3hhgH1 ARG 155 H -0.36 0.10 0.18 -0.55 8.46 7.83 3hhgH1 ARG 155 HA -0.14 0.07 0.20 -0.75 4.34 3.71 3hhgH1 ARG 155 HB2 -1.00 0.01 -0.00 -0.04 1.90 0.86 3hhgH1 ARG 155 HB3 -0.19 -0.01 0.01 -0.04 1.80 1.57 3hhgH1 ARG 155 HG2 -0.27 -0.10 0.08 -0.04 1.67 1.35 3hhgH1 ARG 155 HG3 -0.28 0.03 0.02 -0.04 1.67 1.40 3hhgH1 ARG 155 HD2 -0.05 0.00 0.01 -0.04 3.22 3.15 3hhgH1 ARG 155 HD3 -0.09 0.03 0.01 -0.04 3.22 3.13 3hhgH1 ALA 156 H -0.04 0.18 0.03 -0.55 8.40 8.02 3hhgH1 ALA 156 HA 0.04 0.11 0.67 -0.75 4.34 4.40 3hhgH1 ALA 156 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 3hhgH1 ARG 157 H 0.19 0.42 -0.08 -0.55 8.46 8.44 3hhgH1 ARG 157 HA 0.11 0.04 0.49 -0.75 4.34 4.22 3hhgH1 ARG 157 HB2 0.22 -0.03 0.04 -0.04 1.90 2.09 3hhgH1 ARG 157 HB3 0.21 0.15 0.18 -0.04 1.80 2.30 3hhgH1 ARG 157 HG2 0.06 -0.05 -0.03 -0.04 1.67 1.60 3hhgH1 ARG 157 HG3 0.06 0.06 -0.25 -0.04 1.67 1.49 3hhgH1 ARG 157 HD2 0.06 0.14 -0.04 -0.04 3.22 3.34 3hhgH1 ARG 157 HD3 0.09 -0.08 0.02 -0.04 3.22 3.21 3hhgH1 HIS 158 H 0.15 0.14 0.18 -0.55 8.41 8.34 3hhgH1 HIS 158 HA -0.02 0.03 0.41 -0.75 4.63 4.29 3hhgH1 HIS 158 HB2 0.01 0.03 0.07 -0.04 3.26 3.33 3hhgH1 HIS 158 HB3 0.02 -0.01 0.05 -0.04 3.20 3.21 3hhgH1 HIS 158 HD2 -0.05 0.01 -0.06 -0.04 6.97 6.82 3hhgH1 HIS 158 HE1 0.07 -0.05 -0.26 -0.04 7.75 7.46 3hhgH1 LEU 159 H -0.76 0.51 0.40 -0.55 8.37 7.98 3hhgH1 LEU 159 HA -0.06 0.18 0.89 -0.75 4.35 4.61 3hhgH1 LEU 159 HB2 -0.31 -0.04 0.01 -0.04 1.64 1.26 3hhgH1 LEU 159 HB3 0.13 0.03 -0.07 -0.04 1.64 1.69 3hhgH1 LEU 159 HG -0.08 0.02 -0.20 -0.04 1.64 1.35 3hhgH1 LEU 159 HD13 -0.01 -0.04 -0.31 -0.04 0.93 0.53 3hhgH1 LEU 159 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.75 3hhgH1 PHE 160 H -0.81 0.29 0.34 -0.55 8.34 7.61 3hhgH1 PHE 160 HA 0.04 0.15 0.57 -0.75 4.62 4.63 3hhgH1 PHE 160 HB2 -0.08 -0.02 0.18 -0.04 3.15 3.19 3hhgH1 PHE 160 HB3 -0.13 0.41 0.02 -0.04 3.06 3.32 3hhgH1 PHE 160 HD2 -0.22 0.12 -0.28 -0.04 7.28 6.86 3hhgH1 PHE 160 HE2 -0.68 -0.07 -0.13 -0.04 7.38 6.46 3hhgH1 PHE 160 HZ -1.28 -0.10 -0.10 -0.04 7.32 5.79 3hhgH1 ASP 161 H 0.27 0.24 0.20 -0.55 8.40 8.57 3hhgH1 ASP 161 HA 0.13 0.23 0.88 -0.75 4.63 5.12 3hhgH1 ASP 161 HB2 0.18 0.01 0.04 -0.04 2.71 2.90 3hhgH1 ASP 161 HB3 0.14 -0.04 -0.13 -0.04 2.70 2.63 3hhgH1 SER 162 H 0.18 0.43 0.11 -0.55 8.46 8.63 3hhgH1 SER 162 HA 0.15 0.13 0.93 -0.75 4.49 4.95 3hhgH1 SER 162 HB2 0.39 0.09 0.10 -0.04 3.95 4.49 3hhgH1 SER 162 HB3 0.16 -0.14 0.04 -0.04 3.93 3.96 3hhgH1 ARG 163 H 0.07 0.15 0.17 -0.55 8.46 8.30 3hhgH1 ARG 163 HA 0.10 0.19 0.78 -0.75 4.34 4.66 3hhgH1 ARG 163 HB2 0.06 -0.07 0.08 -0.04 1.90 1.93 3hhgH1 ARG 163 HB3 0.11 0.24 0.12 -0.04 1.80 2.22 3hhgH1 ARG 163 HG2 0.09 0.14 -0.20 -0.04 1.67 1.66 3hhgH1 ARG 163 HG3 0.08 -0.15 0.00 -0.04 1.67 1.56 3hhgH1 ARG 163 HD2 0.06 -0.03 0.04 -0.04 3.22 3.25 3hhgH1 ARG 163 HD3 0.07 0.08 0.11 -0.04 3.22 3.45 3hhgH1 PHE 164 H 0.34 0.21 0.18 -0.55 8.34 8.52 3hhgH1 PHE 164 HA -0.00 0.12 0.72 -0.75 4.62 4.71 3hhgH1 PHE 164 HB2 -0.00 0.07 0.08 -0.04 3.15 3.26 3hhgH1 PHE 164 HB3 -0.07 -0.04 -0.01 -0.04 3.06 2.90 3hhgH1 PHE 164 HD2 -0.03 0.04 -0.08 -0.04 7.28 7.17 3hhgH1 PHE 164 HE2 -0.07 0.00 -0.03 -0.04 7.38 7.25 3hhgH1 PHE 164 HZ -0.30 0.01 -0.01 -0.04 7.32 6.98 3hhgH1 ARG 165 H 0.06 0.45 0.15 -0.55 8.46 8.57 3hhgH1 ARG 165 HA 0.05 0.15 0.59 -0.75 4.34 4.37 3hhgH1 ARG 165 HB2 -0.02 -0.07 -0.06 -0.04 1.90 1.71 3hhgH1 ARG 165 HB3 -0.00 0.04 -0.09 -0.04 1.80 1.70 3hhgH1 ARG 165 HG2 0.04 0.18 0.03 -0.04 1.67 1.88 3hhgH1 ARG 165 HG3 0.02 -0.08 -0.53 -0.04 1.67 1.04 3hhgH1 ARG 165 HD2 -0.01 -0.08 -0.09 -0.04 3.22 3.00 3hhgH1 ARG 165 HD3 0.01 0.03 -0.06 -0.04 3.22 3.15 3hhgH1 VAL 166 H 0.03 0.22 0.09 -0.55 8.24 8.03 3hhgH1 VAL 166 HA -0.13 0.12 0.65 -0.75 4.13 4.01 3hhgH1 VAL 166 HB 0.09 0.20 0.12 -0.04 2.12 2.49 3hhgH1 VAL 166 HG13 0.24 -0.01 -0.22 -0.04 0.97 0.94 3hhgH1 VAL 166 HG23 0.11 -0.02 -0.06 -0.04 0.95 0.94 3hhgH1 ILE 167 H -0.05 0.45 0.38 -0.55 8.25 8.48 3hhgH1 ILE 167 HA 0.01 0.30 1.03 -0.75 4.18 4.78 3hhgH1 ILE 167 HB -0.06 0.02 0.04 -0.04 1.89 1.85 3hhgH1 ILE 167 HG12 -0.01 0.08 -0.31 -0.04 1.49 1.22 3hhgH1 ILE 167 HG13 -0.02 -0.04 -0.68 -0.04 1.21 0.43 3hhgH1 ILE 167 HG23 -0.02 -0.03 -0.15 -0.04 0.93 0.69 3hhgH1 ILE 167 HD13 -0.03 -0.03 -0.21 -0.04 0.88 0.56 3hhgH1 ALA 168 H 0.03 0.58 0.33 -0.55 8.40 8.79 3hhgH1 ALA 168 HA -0.02 0.13 0.62 -0.75 4.34 4.31 3hhgH1 ALA 168 HB3 0.15 -0.01 0.01 -0.04 1.41 1.52 3hhgH1 SER 169 H 0.07 0.09 0.20 -0.55 8.46 8.27 3hhgH1 SER 169 HA 0.04 0.35 0.86 -0.75 4.49 4.98 3hhgH1 SER 169 HB2 0.02 0.29 0.19 -0.04 3.95 4.41 3hhgH1 SER 169 HB3 0.10 -0.17 0.25 -0.04 3.93 4.06 3hhgH1 PRO 170 HA 0.06 0.06 0.45 -0.51 4.44 4.49 3hhgH1 PRO 170 HB2 0.03 0.04 -0.03 -0.04 2.28 2.27 3hhgH1 PRO 170 HB3 0.03 0.08 0.02 -0.04 2.02 2.12 3hhgH1 PRO 170 HG2 0.03 -0.02 0.06 -0.04 2.03 2.06 3hhgH1 PRO 170 HG3 0.02 0.23 0.05 -0.04 2.03 2.29 3hhgH1 PRO 170 HD2 0.03 0.20 0.29 -0.04 3.68 4.17 3hhgH1 PRO 170 HD3 0.03 0.17 -0.06 -0.04 3.65 3.75 3hhgH1 GLU 171 H 0.06 0.16 -0.17 -0.55 8.60 8.11 3hhgH1 GLU 171 HA 0.04 0.16 0.61 -0.75 4.29 4.35 3hhgH1 GLU 171 HB2 0.04 0.04 0.06 -0.04 2.09 2.20 3hhgH1 GLU 171 HB3 0.08 -0.02 0.01 -0.04 1.99 2.02 3hhgH1 GLU 171 HG2 0.07 0.02 -0.17 -0.04 2.34 2.22 3hhgH1 GLU 171 HG3 0.04 0.01 0.02 -0.04 2.34 2.36 3hhgH1 TYR 172 H 0.20 0.02 -0.21 -0.55 8.29 7.75 3hhgH1 TYR 172 HA 0.11 0.16 0.36 -0.75 4.56 4.44 3hhgH1 TYR 172 HB2 0.05 -0.03 0.10 -0.04 3.06 3.13 3hhgH1 TYR 172 HB3 0.05 -0.05 0.20 -0.04 2.98 3.14 3hhgH1 TYR 172 HD2 0.07 0.04 -0.13 -0.04 7.15 7.09 3hhgH1 TYR 172 HE2 -0.01 0.05 -0.04 -0.04 6.85 6.81 3hhgH1 LEU 173 H 0.18 0.62 -0.02 -0.55 8.37 8.61 3hhgH1 LEU 173 HA -0.02 0.29 0.30 -0.75 4.35 4.17 3hhgH1 LEU 173 HB2 0.08 0.02 -0.00 -0.04 1.64 1.70 3hhgH1 LEU 173 HB3 0.05 -0.03 -0.17 -0.04 1.64 1.45 3hhgH1 LEU 173 HG 0.24 -0.06 -0.05 -0.04 1.64 1.72 3hhgH1 LEU 173 HD13 0.07 -0.01 -0.18 -0.04 0.93 0.78 3hhgH1 LEU 173 HD23 0.14 0.00 0.01 -0.04 0.89 1.00 3hhgH1 ALA 174 H 0.03 0.31 -0.42 -0.55 8.40 7.77 3hhgH1 ALA 174 HA -0.01 0.05 0.59 -0.75 4.34 4.22 3hhgH1 ALA 174 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3hhgH1 LYS 175 H -0.05 0.20 -0.60 -0.55 8.42 7.41 3hhgH1 LYS 175 HA -0.11 0.13 0.71 -0.75 4.32 4.30 3hhgH1 LYS 175 HB2 -0.02 0.10 0.08 -0.04 1.87 1.99 3hhgH1 LYS 175 HB3 -0.10 -0.08 0.18 -0.04 1.79 1.75 3hhgH1 LYS 175 HG2 -0.01 -0.03 -0.32 -0.04 1.46 1.06 3hhgH1 LYS 175 HG3 -0.00 -0.07 -0.01 -0.04 1.46 1.33 3hhgH1 LYS 175 HD2 -0.04 -0.07 0.05 -0.04 1.69 1.59 3hhgH1 LYS 175 HD3 -0.05 0.12 0.16 -0.04 1.68 1.86 3hhgH1 LYS 175 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.90 3hhgH1 LYS 175 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 3hhgH1 HIS 176 H -0.14 0.17 0.02 -0.55 8.41 7.91 3hhgH1 HIS 176 HA -0.16 0.07 0.33 -0.75 4.63 4.11 3hhgH1 HIS 176 HB2 -0.90 0.09 0.06 -0.04 3.26 2.47 3hhgH1 HIS 176 HB3 -0.40 -0.06 0.21 -0.04 3.20 2.91 3hhgH1 HIS 176 HD2 -0.08 -0.05 -0.12 -0.04 6.97 6.68 3hhgH1 HIS 176 HE1 -0.03 -0.05 0.05 -0.04 7.75 7.67 3hhgH1 GLY 177 H -0.05 0.12 0.03 -0.55 8.43 7.98 3hhgH1 GLY 177 HA2 0.03 -0.03 0.38 -0.51 4.01 3.88 3hhgH1 GLY 177 HA3 0.11 0.07 0.50 -0.51 4.01 4.18 3hhgH1 THR 178 H 0.05 0.13 0.10 -0.55 8.28 8.01 3hhgH1 THR 178 HA 0.01 0.21 0.83 -0.75 4.39 4.68 3hhgH1 THR 178 HB 0.03 0.01 -0.05 -0.04 4.32 4.27 3hhgH1 THR 178 HG23 0.01 -0.02 0.06 -0.04 1.22 1.24 3hhgH1 PRO 179 HA -0.04 -0.01 0.44 -0.51 4.44 4.32 3hhgH1 PRO 179 HB2 -0.16 0.04 -0.21 -0.04 2.28 1.91 3hhgH1 PRO 179 HB3 -0.43 0.12 -0.15 -0.04 2.02 1.52 3hhgH1 PRO 179 HG2 -0.15 -0.02 -0.02 -0.04 2.03 1.79 3hhgH1 PRO 179 HG3 -0.46 0.07 -0.08 -0.04 2.03 1.52 3hhgH1 PRO 179 HD2 -0.09 0.05 0.11 -0.04 3.68 3.71 3hhgH1 PRO 179 HD3 -0.40 0.30 0.01 -0.04 3.65 3.52 3hhgH1 GLN 180 H -0.01 0.06 0.20 -0.55 8.47 8.18 3hhgH1 GLN 180 HA -0.01 0.12 0.54 -0.75 4.36 4.25 3hhgH1 GLN 180 HB2 -0.00 -0.10 0.16 -0.04 2.15 2.16 3hhgH1 GLN 180 HB3 -0.00 0.00 0.05 -0.04 2.02 2.02 3hhgH1 GLN 180 HG2 0.00 0.04 0.13 -0.04 2.40 2.54 3hhgH1 GLN 180 HG3 0.00 -0.00 0.05 -0.04 2.39 2.40 3hhgH1 GLN 180 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 3hhgH1 GLN 180 HE22 0.01 0.06 0.06 -0.04 7.69 7.78 3hhgH1 SER 181 H -0.02 0.02 0.12 -0.55 8.46 8.03 3hhgH1 SER 181 HA -0.03 0.21 0.66 -0.75 4.49 4.58 3hhgH1 SER 181 HB2 -0.02 -0.06 0.10 -0.04 3.95 3.92 3hhgH1 SER 181 HB3 -0.03 -0.07 0.14 -0.04 3.93 3.94 3hhgH1 THR 182 H -0.06 0.21 0.13 -0.55 8.28 8.02 3hhgH1 THR 182 HA -0.17 0.20 0.48 -0.75 4.39 4.15 3hhgH1 THR 182 HB -0.08 0.09 -0.00 -0.04 4.32 4.29 3hhgH1 THR 182 HG23 -0.06 0.04 -0.00 -0.04 1.22 1.16 3hhgH1 GLU 183 H -0.07 0.01 -0.24 -0.55 8.60 7.75 3hhgH1 GLU 183 HA -0.08 0.20 0.73 -0.75 4.29 4.40 3hhgH1 GLU 183 HB2 -0.02 0.02 -0.00 -0.04 2.09 2.05 3hhgH1 GLU 183 HB3 -0.01 0.08 0.09 -0.04 1.99 2.11 3hhgH1 GLU 183 HG2 -0.03 -0.07 0.05 -0.04 2.34 2.25 3hhgH1 GLU 183 HG3 -0.01 0.09 0.04 -0.04 2.34 2.41 3hhgH1 GLU 184 H -0.05 0.12 -0.31 -0.55 8.60 7.81 3hhgH1 GLU 184 HA 0.03 0.14 0.46 -0.75 4.29 4.17 3hhgH1 GLU 184 HB2 -0.02 0.12 -0.03 -0.04 2.09 2.12 3hhgH1 GLU 184 HB3 0.09 0.09 0.07 -0.04 1.99 2.20 3hhgH1 GLU 184 HG2 0.03 0.10 0.01 -0.04 2.34 2.43 3hhgH1 GLU 184 HG3 -0.00 -0.14 0.01 -0.04 2.34 2.16 3hhgH1 LEU 185 H -0.13 0.11 -0.73 -0.55 8.37 7.07 3hhgH1 LEU 185 HA -0.02 0.10 0.33 -0.75 4.35 4.01 3hhgH1 LEU 185 HB2 -0.47 0.08 -0.05 -0.04 1.64 1.17 3hhgH1 LEU 185 HB3 -0.15 0.03 -0.10 -0.04 1.64 1.38 3hhgH1 LEU 185 HG -0.20 -0.05 -0.12 -0.04 1.64 1.23 3hhgH1 LEU 185 HD13 -0.51 0.06 -0.04 -0.04 0.93 0.39 3hhgH1 LEU 185 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.69 3hhgH1 ALA 186 H 0.03 0.19 -0.27 -0.55 8.40 7.80 3hhgH1 ALA 186 HA 0.08 0.07 0.35 -0.75 4.34 4.07 3hhgH1 ALA 186 HB3 0.05 0.00 0.07 -0.04 1.41 1.49 3hhgH1 GLY 187 H 0.10 0.16 -0.51 -0.55 8.43 7.63 3hhgH1 GLY 187 HA2 -0.01 0.11 0.60 -0.51 4.01 4.21 3hhgH1 GLY 187 HA3 -0.00 -0.05 0.28 -0.51 4.01 3.72 3hhgH1 HIS 188 H 0.17 0.56 -0.31 -0.55 8.41 8.29 3hhgH1 HIS 188 HA 0.08 0.16 0.82 -0.75 4.63 4.94 3hhgH1 HIS 188 HB2 0.09 0.04 0.03 -0.04 3.26 3.38 3hhgH1 HIS 188 HB3 0.22 -0.07 0.03 -0.04 3.20 3.33 3hhgH1 HIS 188 HD2 0.08 -0.01 -0.03 -0.04 6.97 6.96 3hhgH1 HIS 188 HE1 0.02 -0.14 -0.13 -0.04 7.75 7.45 3hhgH1 GLN 189 H 0.31 0.13 0.13 -0.55 8.47 8.49 3hhgH1 GLN 189 HA 0.10 0.09 0.56 -0.75 4.36 4.36 3hhgH1 GLN 189 HB2 0.07 -0.11 0.19 -0.04 2.15 2.26 3hhgH1 GLN 189 HB3 0.13 0.09 0.09 -0.04 2.02 2.29 3hhgH1 GLN 189 HG2 0.03 0.01 0.03 -0.04 2.40 2.43 3hhgH1 GLN 189 HG3 0.11 0.05 -0.01 -0.04 2.39 2.50 3hhgH1 GLN 189 HE21 -0.18 -0.01 -0.03 -0.04 6.97 6.71 3hhgH1 GLN 189 HE22 -0.06 0.02 -0.04 -0.04 7.69 7.56 3hhgH1 CYS 190 H 0.12 0.19 0.24 -0.55 8.50 8.50 3hhgH1 CYS 190 HA 0.21 0.31 1.00 -0.75 4.58 5.35 3hhgH1 CYS 190 HB2 -0.04 0.01 0.12 -0.04 2.97 3.01 3hhgH1 CYS 190 HB3 -0.17 -0.02 -0.07 -0.04 2.97 2.67 3hhgH1 LEU 191 H 0.20 0.53 0.09 -0.55 8.37 8.64 3hhgH1 LEU 191 HA 0.18 0.11 0.60 -0.75 4.35 4.48 3hhgH1 LEU 191 HB2 0.03 0.06 -0.09 -0.04 1.64 1.60 3hhgH1 LEU 191 HB3 -0.00 -0.06 -0.08 -0.04 1.64 1.45 3hhgH1 LEU 191 HG -0.02 -0.08 -0.12 -0.04 1.64 1.38 3hhgH1 LEU 191 HD13 0.10 0.05 -0.23 -0.04 0.93 0.81 3hhgH1 LEU 191 HD23 -0.18 0.05 -0.33 -0.04 0.89 0.39 3hhgH1 GLY 192 H 0.12 0.51 0.29 -0.55 8.43 8.81 3hhgH1 GLY 192 HA2 0.21 0.13 0.81 -0.51 4.01 4.65 3hhgH1 GLY 192 HA3 0.26 0.07 0.33 -0.51 4.01 4.16 3hhgH1 PHE 193 H 0.35 0.08 0.11 -0.55 8.34 8.33 3hhgH1 PHE 193 HA 0.05 0.35 0.72 -0.75 4.62 4.98 3hhgH1 PHE 193 HB2 0.05 -0.07 0.09 -0.04 3.15 3.18 3hhgH1 PHE 193 HB3 0.03 -0.14 0.09 -0.04 3.06 3.00 3hhgH1 PHE 193 HD2 0.03 0.02 -0.07 -0.04 7.28 7.22 3hhgH1 PHE 193 HE2 -0.00 0.00 -0.07 -0.04 7.38 7.27 3hhgH1 PHE 193 HZ 0.00 -0.08 -0.00 -0.04 7.32 7.19 3hhgH1 THR 194 H 0.20 0.18 0.00 -0.55 8.28 8.12 3hhgH1 THR 194 HA 0.08 0.18 0.31 -0.75 4.39 4.20 3hhgH1 THR 194 HB 0.05 0.05 0.00 -0.04 4.32 4.38 3hhgH1 THR 194 HG23 0.05 0.02 -0.46 -0.04 1.22 0.79 3hhgH1 GLU 195 H 0.16 -0.07 -0.26 -0.55 8.60 7.88 3hhgH1 GLU 195 HA 0.04 0.19 0.49 -0.75 4.29 4.26 3hhgH1 GLU 195 HB2 0.02 -0.18 0.07 -0.04 2.09 1.97 3hhgH1 GLU 195 HB3 0.01 0.11 -0.02 -0.04 1.99 2.05 3hhgH1 GLU 195 HG2 0.02 0.08 0.00 -0.04 2.34 2.40 3hhgH1 GLU 195 HG3 0.07 -0.08 -0.01 -0.04 2.34 2.28 3hhgH1 PRO 196 HA 0.02 0.07 0.42 -0.51 4.44 4.45 3hhgH1 PRO 196 HB2 0.01 -0.00 0.18 -0.04 2.28 2.42 3hhgH1 PRO 196 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 3hhgH1 PRO 196 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 3hhgH1 PRO 196 HG3 0.01 0.10 0.11 -0.04 2.03 2.22 3hhgH1 PRO 196 HD2 0.02 0.03 0.22 -0.04 3.68 3.90 3hhgH1 PRO 196 HD3 0.03 0.34 0.33 -0.04 3.65 4.31 3hhgH1 GLY 197 H 0.03 0.22 0.24 -0.55 8.43 8.37 3hhgH1 GLY 197 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 3hhgH1 GLY 197 HA3 -0.00 0.10 0.27 -0.51 4.01 3.87 3hhgH1 SER 198 H 0.02 0.24 -0.42 -0.55 8.46 7.74 3hhgH1 SER 198 HA -0.03 0.18 0.43 -0.75 4.49 4.32 3hhgH1 SER 198 HB2 -0.05 -0.18 0.13 -0.04 3.95 3.81 3hhgH1 SER 198 HB3 -0.08 0.03 0.02 -0.04 3.93 3.86 3hhgH1 LEU 199 H -0.08 0.06 0.09 -0.55 8.37 7.90 3hhgH1 LEU 199 HA -0.05 0.34 0.82 -0.75 4.35 4.70 3hhgH1 LEU 199 HB2 -0.47 -0.10 0.09 -0.04 1.64 1.12 3hhgH1 LEU 199 HB3 -0.03 0.04 0.07 -0.04 1.64 1.68 3hhgH1 LEU 199 HG -0.18 0.00 -0.06 -0.04 1.64 1.36 3hhgH1 LEU 199 HD13 -0.23 -0.01 0.01 -0.04 0.93 0.66 3hhgH1 LEU 199 HD23 -0.07 0.04 0.05 -0.04 0.89 0.87 3hhgH1 ASN 200 H 0.12 -0.00 -0.20 -0.55 8.53 7.90 3hhgH1 ASN 200 HA 0.43 0.07 0.56 -0.75 4.76 5.07 3hhgH1 ASN 200 HB2 0.09 -0.13 0.05 -0.04 2.88 2.84 3hhgH1 ASN 200 HB3 0.08 0.17 0.13 -0.04 2.79 3.12 3hhgH1 ASN 200 HD21 0.12 0.39 0.03 -0.04 7.03 7.53 3hhgH1 ASN 200 HD22 0.07 -0.15 0.08 -0.04 7.74 7.70 3hhgH1 THR 201 H 0.07 0.14 -0.64 -0.55 8.28 7.30 3hhgH1 THR 201 HA 0.01 0.09 0.74 -0.75 4.39 4.48 3hhgH1 THR 201 HB -0.00 0.03 -0.04 -0.04 4.32 4.26 3hhgH1 THR 201 HG23 -0.02 -0.03 -0.01 -0.04 1.22 1.12 3hhgH1 TRP 202 H 0.26 0.44 0.14 -0.55 7.97 8.27 3hhgH1 TRP 202 HA -0.14 0.05 0.32 -0.75 4.62 4.10 3hhgH1 TRP 202 HB2 0.12 0.07 0.10 -0.04 3.23 3.48 3hhgH1 TRP 202 HB3 0.03 -0.11 -0.01 -0.04 3.23 3.09 3hhgH1 TRP 202 HD1 -0.00 -0.01 -0.24 -0.04 7.22 6.93 3hhgH1 TRP 202 HE1 0.05 -0.07 0.04 -0.04 10.20 10.18 3hhgH1 TRP 202 HE3 0.12 -0.03 -0.10 -0.04 7.59 7.53 3hhgH1 TRP 202 HZ2 0.04 0.26 -0.10 -0.04 7.44 7.61 3hhgH1 TRP 202 HZ3 0.06 -0.01 -0.19 -0.04 7.13 6.95 3hhgH1 TRP 202 HH2 0.04 0.18 -0.26 -0.04 7.19 7.11 3hhgH1 ALA 203 H -0.22 0.12 0.08 -0.55 8.40 7.83 3hhgH1 ALA 203 HA -0.04 0.17 0.70 -0.75 4.34 4.42 3hhgH1 ALA 203 HB3 -0.31 0.00 0.16 -0.04 1.41 1.22 3hhgH1 VAL 204 H 0.16 0.29 -0.31 -0.55 8.24 7.83 3hhgH1 VAL 204 HA 0.08 0.12 0.98 -0.75 4.13 4.56 3hhgH1 VAL 204 HB 0.16 0.01 -0.06 -0.04 2.12 2.18 3hhgH1 VAL 204 HG13 0.36 -0.04 -0.06 -0.04 0.97 1.19 3hhgH1 VAL 204 HG23 0.03 0.04 -0.34 -0.04 0.95 0.64 3hhgH1 LEU 205 H 0.04 0.48 0.20 -0.55 8.37 8.55 3hhgH1 LEU 205 HA 0.05 0.19 0.27 -0.75 4.35 4.10 3hhgH1 LEU 205 HB2 0.02 0.08 0.16 -0.04 1.64 1.86 3hhgH1 LEU 205 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.55 3hhgH1 LEU 205 HG 0.04 -0.07 -0.10 -0.04 1.64 1.46 3hhgH1 LEU 205 HD13 0.03 0.01 -0.06 -0.04 0.93 0.87 3hhgH1 LEU 205 HD23 0.03 -0.01 -0.33 -0.04 0.89 0.53 3hhgH1 ASP 206 H 0.05 0.52 0.39 -0.55 8.40 8.81 3hhgH1 ASP 206 HA -0.02 0.10 0.45 -0.75 4.63 4.41 3hhgH1 ASP 206 HB2 0.04 -0.14 0.20 -0.04 2.71 2.76 3hhgH1 ASP 206 HB3 0.10 0.14 0.13 -0.04 2.70 3.02 3hhgH1 ALA 207 H 0.00 0.14 0.13 -0.55 8.40 8.13 3hhgH1 ALA 207 HA 0.00 0.15 0.42 -0.75 4.34 4.16 3hhgH1 ALA 207 HB3 -0.00 0.00 0.10 -0.04 1.41 1.48 3hhgH1 GLN 208 H 0.02 -0.07 -0.40 -0.55 8.47 7.47 3hhgH1 GLN 208 HA 0.01 0.22 0.77 -0.75 4.36 4.60 3hhgH1 GLN 208 HB2 0.02 -0.06 -0.06 -0.04 2.15 2.01 3hhgH1 GLN 208 HB3 0.01 0.06 0.01 -0.04 2.02 2.06 3hhgH1 GLN 208 HG2 0.01 0.07 -0.05 -0.04 2.40 2.38 3hhgH1 GLN 208 HG3 0.01 -0.13 -0.13 -0.04 2.39 2.11 3hhgH1 GLN 208 HE21 0.01 0.02 -0.02 -0.04 6.97 6.93 3hhgH1 GLN 208 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 3hhgH1 GLY 209 H 0.02 0.10 -0.24 -0.55 8.43 7.76 3hhgH1 GLY 209 HA2 0.02 0.08 0.19 -0.51 4.01 3.79 3hhgH1 GLY 209 HA3 0.01 0.16 0.64 -0.51 4.01 4.31 3hhgH1 ASN 210 H 0.03 -0.05 0.14 -0.55 8.53 8.10 3hhgH1 ASN 210 HA 0.02 0.25 0.82 -0.75 4.76 5.10 3hhgH1 ASN 210 HB2 0.03 -0.15 -0.07 -0.04 2.88 2.65 3hhgH1 ASN 210 HB3 0.02 0.15 -0.01 -0.04 2.79 2.91 3hhgH1 ASN 210 HD21 0.01 0.04 -0.15 -0.04 7.03 6.89 3hhgH1 ASN 210 HD22 0.01 -0.09 -0.16 -0.04 7.74 7.46 3hhgH1 PRO 211 HA 0.07 -0.01 0.45 -0.51 4.44 4.44 3hhgH1 PRO 211 HB2 0.02 0.18 -0.12 -0.04 2.28 2.32 3hhgH1 PRO 211 HB3 0.01 -0.04 0.06 -0.04 2.02 2.00 3hhgH1 PRO 211 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 3hhgH1 PRO 211 HG3 -0.00 0.03 0.05 -0.04 2.03 2.08 3hhgH1 PRO 211 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 3hhgH1 PRO 211 HD3 0.01 0.13 0.15 -0.04 3.65 3.90 3hhgH1 TYR 212 H 0.20 0.15 0.26 -0.55 8.29 8.36 3hhgH1 TYR 212 HA -0.04 -0.05 0.42 -0.75 4.56 4.14 3hhgH1 TYR 212 HB2 -0.00 0.14 0.17 -0.04 3.06 3.32 3hhgH1 TYR 212 HB3 0.03 -0.12 0.15 -0.04 2.98 3.00 3hhgH1 TYR 212 HD2 -0.24 -0.08 -0.03 -0.04 7.15 6.76 3hhgH1 TYR 212 HE2 -0.35 -0.02 -0.06 -0.04 6.85 6.37 3hhgH1 LYS 213 H -0.34 0.12 0.23 -0.55 8.42 7.88 3hhgH1 LYS 213 HA -0.25 0.13 0.91 -0.75 4.32 4.36 3hhgH1 LYS 213 HB2 -0.21 -0.05 0.15 -0.04 1.87 1.72 3hhgH1 LYS 213 HB3 -0.17 0.01 -0.02 -0.04 1.79 1.58 3hhgH1 LYS 213 HG2 -0.07 0.01 -0.03 -0.04 1.46 1.33 3hhgH1 LYS 213 HG3 -0.08 0.14 0.03 -0.04 1.46 1.51 3hhgH1 LYS 213 HD2 -0.07 -0.04 0.02 -0.04 1.69 1.56 3hhgH1 LYS 213 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.56 3hhgH1 LYS 213 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 3hhgH1 LYS 213 HE3 -0.03 0.04 0.01 -0.04 2.99 2.97 3hhgH1 ILE 214 H -0.35 0.45 0.23 -0.55 8.25 8.03 3hhgH1 ILE 214 HA -0.66 0.12 0.75 -0.75 4.18 3.64 3hhgH1 ILE 214 HB -1.36 -0.03 -0.07 -0.04 1.89 0.39 3hhgH1 ILE 214 HG12 -0.86 -0.03 -0.15 -0.04 1.49 0.40 3hhgH1 ILE 214 HG13 -0.27 0.08 -0.35 -0.04 1.21 0.63 3hhgH1 ILE 214 HG23 -0.06 0.07 0.01 -0.04 0.93 0.91 3hhgH1 ILE 214 HD13 -0.29 -0.03 -0.03 -0.04 0.88 0.48 3hhgH1 SER 215 H -0.22 0.17 0.14 -0.55 8.46 8.00 3hhgH1 SER 215 HA -0.07 0.12 0.71 -0.75 4.49 4.49 3hhgH1 SER 215 HB2 -0.07 0.01 0.22 -0.04 3.95 4.07 3hhgH1 SER 215 HB3 -0.04 0.04 0.03 -0.04 3.93 3.92 3hhgH1 PRO 216 HA 0.07 0.28 0.42 -0.51 4.44 4.71 3hhgH1 PRO 216 HB2 0.08 0.09 -0.13 -0.04 2.28 2.28 3hhgH1 PRO 216 HB3 0.11 -0.08 0.02 -0.04 2.02 2.03 3hhgH1 PRO 216 HG2 0.03 0.02 0.03 -0.04 2.03 2.08 3hhgH1 PRO 216 HG3 0.06 -0.02 0.07 -0.04 2.03 2.10 3hhgH1 PRO 216 HD2 -0.00 0.04 0.14 -0.04 3.68 3.82 3hhgH1 PRO 216 HD3 -0.02 0.32 0.38 -0.04 3.65 4.29 3hhgH1 HIS 217 H 0.17 0.21 0.24 -0.55 8.41 8.49 3hhgH1 HIS 217 HA -0.07 0.10 0.60 -0.75 4.63 4.52 3hhgH1 HIS 217 HB2 0.00 0.06 0.13 -0.04 3.26 3.41 3hhgH1 HIS 217 HB3 0.10 -0.11 0.17 -0.04 3.20 3.32 3hhgH1 HIS 217 HD2 0.11 0.02 -0.02 -0.04 6.97 7.04 3hhgH1 HIS 217 HE1 -0.16 -0.02 -0.02 -0.04 7.75 7.50 3hhgH1 PHE 218 H 0.29 0.08 0.05 -0.55 8.34 8.21 3hhgH1 PHE 218 HA -0.17 0.14 0.72 -0.75 4.62 4.56 3hhgH1 PHE 218 HB2 -0.04 -0.03 0.04 -0.04 3.15 3.09 3hhgH1 PHE 218 HB3 -0.07 -0.05 -0.07 -0.04 3.06 2.83 3hhgH1 PHE 218 HD2 -0.02 -0.05 -0.01 -0.04 7.28 7.17 3hhgH1 PHE 218 HE2 0.06 0.01 -0.00 -0.04 7.38 7.41 3hhgH1 PHE 218 HZ 0.02 0.01 -0.00 -0.04 7.32 7.31 3hhgH1 THR 219 H 0.04 0.19 -0.02 -0.55 8.28 7.95 3hhgH1 THR 219 HA 0.05 0.29 0.68 -0.75 4.39 4.65 3hhgH1 THR 219 HB 0.04 -0.10 -0.24 -0.04 4.32 3.99 3hhgH1 THR 219 HG23 0.04 0.04 -0.38 -0.04 1.22 0.88 3hhgH1 ALA 220 H -0.04 0.46 0.10 -0.55 8.40 8.38 3hhgH1 ALA 220 HA 0.00 0.16 0.77 -0.75 4.34 4.52 3hhgH1 ALA 220 HB3 -0.08 0.00 -0.01 -0.04 1.41 1.28 3hhgH1 SER 221 H 0.02 0.21 0.16 -0.55 8.46 8.30 3hhgH1 SER 221 HA 0.13 0.01 0.59 -0.75 4.49 4.47 3hhgH1 SER 221 HB2 0.07 0.01 0.17 -0.04 3.95 4.16 3hhgH1 SER 221 HB3 0.05 0.09 0.11 -0.04 3.93 4.14 3hhgH1 SER 222 H -0.01 0.14 -0.31 -0.55 8.46 7.74 3hhgH1 SER 222 HA 0.17 0.21 0.73 -0.75 4.49 4.85 3hhgH1 SER 222 HB2 0.05 0.19 -0.02 -0.04 3.95 4.13 3hhgH1 SER 222 HB3 0.02 0.00 0.01 -0.04 3.93 3.92 3hhgH1 GLY 223 H 0.17 0.19 0.16 -0.55 8.43 8.41 3hhgH1 GLY 223 HA2 -0.14 0.19 0.45 -0.51 4.01 4.00 3hhgH1 GLY 223 HA3 0.09 0.08 0.34 -0.51 4.01 4.01 3hhgH1 GLU 224 H 0.01 0.04 -0.07 -0.55 8.60 8.03 3hhgH1 GLU 224 HA -0.07 0.18 0.43 -0.75 4.29 4.08 3hhgH1 GLU 224 HB2 0.01 -0.05 -0.02 -0.04 2.09 1.99 3hhgH1 GLU 224 HB3 0.02 -0.03 -0.04 -0.04 1.99 1.89 3hhgH1 GLU 224 HG2 0.05 0.05 -0.11 -0.04 2.34 2.30 3hhgH1 GLU 224 HG3 0.02 0.03 -0.13 -0.04 2.34 2.23 3hhgH1 ILE 225 H -0.03 0.00 -0.43 -0.55 8.25 7.24 3hhgH1 ILE 225 HA -0.04 0.17 0.50 -0.75 4.18 4.06 3hhgH1 ILE 225 HB -0.05 -0.01 0.05 -0.04 1.89 1.85 3hhgH1 ILE 225 HG12 -0.00 -0.14 -0.05 -0.04 1.49 1.26 3hhgH1 ILE 225 HG13 -0.00 0.01 -0.02 -0.04 1.21 1.16 3hhgH1 ILE 225 HG23 -0.04 0.03 -0.15 -0.04 0.93 0.73 3hhgH1 ILE 225 HD13 -0.01 0.04 -0.07 -0.04 0.88 0.81 3hhgH1 LEU 226 H -0.14 0.38 -0.15 -0.55 8.37 7.92 3hhgH1 LEU 226 HA -0.13 0.05 0.33 -0.75 4.35 3.83 3hhgH1 LEU 226 HB2 -0.25 0.08 0.06 -0.04 1.64 1.49 3hhgH1 LEU 226 HB3 -0.21 0.03 -0.10 -0.04 1.64 1.32 3hhgH1 LEU 226 HG -0.30 -0.02 -0.00 -0.04 1.64 1.28 3hhgH1 LEU 226 HD13 -0.91 -0.00 -0.24 -0.04 0.93 -0.26 3hhgH1 LEU 226 HD23 -0.15 0.06 -0.13 -0.04 0.89 0.63 3hhgH1 ARG 227 H -0.10 0.24 -0.52 -0.55 8.46 7.52 3hhgH1 ARG 227 HA -0.10 0.07 0.44 -0.75 4.34 4.00 3hhgH1 ARG 227 HB2 -0.11 -0.00 0.04 -0.04 1.90 1.79 3hhgH1 ARG 227 HB3 -0.06 0.18 0.11 -0.04 1.80 1.99 3hhgH1 ARG 227 HG2 -0.03 0.01 -0.24 -0.04 1.67 1.37 3hhgH1 ARG 227 HG3 -0.06 -0.03 -0.06 -0.04 1.67 1.48 3hhgH1 ARG 227 HD2 -0.13 -0.01 -0.08 -0.04 3.22 2.96 3hhgH1 ARG 227 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.13 3hhgH1 SER 228 H -0.05 0.35 -0.13 -0.55 8.46 8.08 3hhgH1 SER 228 HA -0.04 0.04 0.33 -0.75 4.49 4.07 3hhgH1 SER 228 HB2 -0.03 0.02 0.04 -0.04 3.95 3.94 3hhgH1 SER 228 HB3 -0.02 -0.00 0.06 -0.04 3.93 3.92 3hhgH1 LEU 229 H -0.09 0.39 -0.38 -0.55 8.37 7.74 3hhgH1 LEU 229 HA -0.14 0.12 0.57 -0.75 4.35 4.14 3hhgH1 LEU 229 HB2 -0.14 0.06 0.06 -0.04 1.64 1.58 3hhgH1 LEU 229 HB3 -0.24 -0.00 -0.15 -0.04 1.64 1.21 3hhgH1 LEU 229 HG -0.11 0.01 -0.10 -0.04 1.64 1.40 3hhgH1 LEU 229 HD13 -0.09 -0.04 -0.24 -0.04 0.93 0.53 3hhgH1 LEU 229 HD23 -0.31 0.01 -0.07 -0.04 0.89 0.48 3hhgH1 CYS 230 H -0.12 0.49 -0.12 -0.55 8.50 8.21 3hhgH1 CYS 230 HA -0.15 -0.11 0.45 -0.75 4.58 4.01 3hhgH1 CYS 230 HB2 -0.11 0.09 0.17 -0.04 2.97 3.07 3hhgH1 CYS 230 HB3 -0.09 0.10 0.24 -0.04 2.97 3.17 3hhgH1 LEU 231 H -0.06 0.90 0.05 -0.55 8.37 8.71 3hhgH1 LEU 231 HA -0.02 0.03 0.34 -0.75 4.35 3.94 3hhgH1 LEU 231 HB2 -0.03 0.02 -0.00 -0.04 1.64 1.59 3hhgH1 LEU 231 HB3 -0.03 -0.01 -0.02 -0.04 1.64 1.54 3hhgH1 LEU 231 HG -0.01 0.04 0.04 -0.04 1.64 1.67 3hhgH1 LEU 231 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.80 3hhgH1 LEU 231 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.67 3hhgH1 SER 232 H -0.05 0.25 -0.75 -0.55 8.46 7.37 3hhgH1 SER 232 HA -0.01 0.13 0.82 -0.75 4.49 4.68 3hhgH1 SER 232 HB2 -0.05 0.13 0.08 -0.04 3.95 4.07 3hhgH1 SER 232 HB3 -0.02 -0.04 0.16 -0.04 3.93 3.99 3hhgH1 GLY 233 H -0.02 0.42 -0.28 -0.55 8.43 8.00 3hhgH1 GLY 233 HA2 0.01 -0.14 0.40 -0.51 4.01 3.78 3hhgH1 GLY 233 HA3 0.07 -0.01 0.26 -0.51 4.01 3.82 3hhgH1 CYS 234 H -0.18 0.09 0.09 -0.55 8.50 7.95 3hhgH1 CYS 234 HA -0.16 0.21 0.77 -0.75 4.58 4.65 3hhgH1 CYS 234 HB2 -0.33 -0.09 -0.27 -0.04 2.97 2.24 3hhgH1 CYS 234 HB3 -0.72 -0.10 0.05 -0.04 2.97 2.16 3hhgH1 GLY 235 H -0.42 -0.01 0.11 -0.55 8.43 7.56 3hhgH1 GLY 235 HA2 -0.77 0.02 0.39 -0.51 4.01 3.14 3hhgH1 GLY 235 HA3 -0.17 0.13 0.60 -0.51 4.01 4.07 3hhgH1 ILE 236 H -0.15 0.46 0.32 -0.55 8.25 8.34 3hhgH1 ILE 236 HA -0.06 0.16 0.85 -0.75 4.18 4.37 3hhgH1 ILE 236 HB 0.13 0.06 -0.01 -0.04 1.89 2.03 3hhgH1 ILE 236 HG12 0.20 0.16 0.08 -0.04 1.49 1.90 3hhgH1 ILE 236 HG13 0.50 -0.05 -0.20 -0.04 1.21 1.42 3hhgH1 ILE 236 HG23 0.11 -0.03 0.01 -0.04 0.93 0.98 3hhgH1 ILE 236 HD13 0.16 -0.01 -0.12 -0.04 0.88 0.87 3hhgH1 VAL 237 H -0.04 0.52 0.43 -0.55 8.24 8.59 3hhgH1 VAL 237 HA -0.01 0.29 0.97 -0.75 4.13 4.63 3hhgH1 VAL 237 HB -0.07 0.03 -0.19 -0.04 2.12 1.85 3hhgH1 VAL 237 HG13 -0.13 0.01 -0.15 -0.04 0.97 0.65 3hhgH1 VAL 237 HG23 -0.17 0.05 -0.12 -0.04 0.95 0.66 3hhgH1 CYS 238 H -0.77 0.29 0.15 -0.55 8.50 7.62 3hhgH1 CYS 238 HA -0.43 0.22 0.88 -0.75 4.58 4.51 3hhgH1 CYS 238 HB2 -2.21 0.02 -0.03 -0.04 2.97 0.70 3hhgH1 CYS 238 HB3 -1.63 0.04 0.15 -0.04 2.97 1.49 3hhgH1 LEU 239 H -0.12 0.41 0.17 -0.55 8.37 8.29 3hhgH1 LEU 239 HA 0.06 0.12 0.75 -0.75 4.35 4.53 3hhgH1 LEU 239 HB2 -0.14 0.12 -0.06 -0.04 1.64 1.51 3hhgH1 LEU 239 HB3 -0.10 -0.17 0.11 -0.04 1.64 1.44 3hhgH1 LEU 239 HG -0.17 -0.03 -0.60 -0.04 1.64 0.80 3hhgH1 LEU 239 HD13 -0.15 -0.00 -0.18 -0.04 0.93 0.56 3hhgH1 LEU 239 HD23 -0.13 0.07 -0.09 -0.04 0.89 0.70 3hhgH1 SER 240 H -0.12 0.03 0.12 -0.55 8.46 7.95 3hhgH1 SER 240 HA -0.27 0.25 0.49 -0.75 4.49 4.20 3hhgH1 SER 240 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.92 3hhgH1 SER 240 HB3 0.07 0.08 0.07 -0.04 3.93 4.11 3hhgH1 ASP 241 H -0.06 0.44 0.23 -0.55 8.40 8.46 3hhgH1 ASP 241 HA -0.08 0.11 0.27 -0.75 4.63 4.18 3hhgH1 ASP 241 HB2 0.00 0.01 0.04 -0.04 2.71 2.71 3hhgH1 ASP 241 HB3 0.00 0.20 0.03 -0.04 2.70 2.90 3hhgH1 PHE 242 H 0.08 0.11 -0.08 -0.55 8.34 7.89 3hhgH1 PHE 242 HA -0.09 0.12 0.32 -0.75 4.62 4.22 3hhgH1 PHE 242 HB2 -0.20 0.10 0.01 -0.04 3.15 3.02 3hhgH1 PHE 242 HB3 -0.18 0.04 0.05 -0.04 3.06 2.94 3hhgH1 PHE 242 HD2 -0.16 0.04 -0.21 -0.04 7.28 6.91 3hhgH1 PHE 242 HE2 -0.39 0.05 -0.20 -0.04 7.38 6.80 3hhgH1 PHE 242 HZ -0.03 -0.11 -0.17 -0.04 7.32 6.97 3hhgH1 LEU 243 H -0.98 0.09 -0.49 -0.55 8.37 6.45 3hhgH1 LEU 243 HA -0.77 0.09 0.37 -0.75 4.35 3.28 3hhgH1 LEU 243 HB2 -0.91 -0.14 0.01 -0.04 1.64 0.56 3hhgH1 LEU 243 HB3 -0.45 0.22 -0.01 -0.04 1.64 1.36 3hhgH1 LEU 243 HG -0.32 0.07 -0.16 -0.04 1.64 1.19 3hhgH1 LEU 243 HD13 -0.60 -0.02 0.02 -0.04 0.93 0.28 3hhgH1 LEU 243 HD23 -0.21 -0.01 -0.16 -0.04 0.89 0.46 3hhgH1 VAL 244 H -0.19 0.29 -0.28 -0.55 8.24 7.50 3hhgH1 VAL 244 HA -0.04 0.17 0.90 -0.75 4.13 4.41 3hhgH1 VAL 244 HB -0.09 0.10 -0.09 -0.04 2.12 2.00 3hhgH1 VAL 244 HG13 -0.04 -0.01 -0.01 -0.04 0.97 0.86 3hhgH1 VAL 244 HG23 -0.14 -0.00 -0.28 -0.04 0.95 0.49 3hhgH1 ASP 245 H -0.05 0.63 0.15 -0.55 8.40 8.59 3hhgH1 ASP 245 HA -0.01 0.04 0.39 -0.75 4.63 4.29 3hhgH1 ASP 245 HB2 0.00 0.02 0.06 -0.04 2.71 2.75 3hhgH1 ASP 245 HB3 0.00 0.02 -0.07 -0.04 2.70 2.62 3hhgH1 ASN 246 H 0.02 0.15 -0.36 -0.55 8.53 7.79 3hhgH1 ASN 246 HA 0.01 0.12 0.44 -0.75 4.76 4.57 3hhgH1 ASN 246 HB2 0.03 0.01 -0.01 -0.04 2.88 2.87 3hhgH1 ASN 246 HB3 0.01 0.04 0.02 -0.04 2.79 2.81 3hhgH1 ASN 246 HD21 0.12 0.07 0.01 -0.04 7.03 7.19 3hhgH1 ASN 246 HD22 0.14 0.01 -0.02 -0.04 7.74 7.83 3hhgH1 ASP 247 H 0.01 0.15 -0.20 -0.55 8.40 7.81 3hhgH1 ASP 247 HA 0.00 0.07 0.43 -0.75 4.63 4.38 3hhgH1 ASP 247 HB2 -0.00 0.12 0.14 -0.04 2.71 2.93 3hhgH1 ASP 247 HB3 -0.00 -0.03 -0.09 -0.04 2.70 2.54 3hhgH1 ILE 248 H -0.01 0.49 -0.08 -0.55 8.25 8.11 3hhgH1 ILE 248 HA 0.00 0.11 0.53 -0.75 4.18 4.07 3hhgH1 ILE 248 HB 0.00 0.04 0.01 -0.04 1.89 1.90 3hhgH1 ILE 248 HG12 -0.01 0.06 0.08 -0.04 1.49 1.58 3hhgH1 ILE 248 HG13 -0.00 0.09 -0.09 -0.04 1.21 1.17 3hhgH1 ILE 248 HG23 -0.01 0.00 -0.34 -0.04 0.93 0.55 3hhgH1 ILE 248 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.70 3hhgH1 ALA 249 H 0.00 0.26 -0.46 -0.55 8.40 7.65 3hhgH1 ALA 249 HA 0.00 0.06 0.59 -0.75 4.34 4.24 3hhgH1 ALA 249 HB3 -0.00 0.04 0.12 -0.04 1.41 1.52 3hhgH1 GLU 250 H 0.00 0.38 -0.02 -0.55 8.60 8.42 3hhgH1 GLU 250 HA -0.00 0.04 0.51 -0.75 4.29 4.09 3hhgH1 GLU 250 HB2 0.00 0.01 0.20 -0.04 2.09 2.26 3hhgH1 GLU 250 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.98 3hhgH1 GLU 250 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.32 3hhgH1 GLU 250 HG3 -0.00 0.11 0.10 -0.04 2.34 2.51 3hhgH1 GLY 251 H 0.00 0.26 -0.30 -0.55 8.43 7.84 3hhgH1 GLY 251 HA2 0.01 0.13 0.26 -0.51 4.01 3.90 3hhgH1 GLY 251 HA3 0.01 0.12 0.63 -0.51 4.01 4.25 3hhgH1 LYS 252 H 0.00 0.30 0.06 -0.55 8.42 8.23 3hhgH1 LYS 252 HA 0.01 0.15 0.70 -0.75 4.32 4.42 3hhgH1 LYS 252 HB2 0.00 -0.04 0.05 -0.04 1.87 1.85 3hhgH1 LYS 252 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 3hhgH1 LYS 252 HG2 0.00 0.02 -0.04 -0.04 1.46 1.41 3hhgH1 LYS 252 HG3 0.00 0.03 -0.19 -0.04 1.46 1.27 3hhgH1 LYS 252 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 3hhgH1 LYS 252 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 3hhgH1 LYS 252 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 3hhgH1 LYS 252 HE3 -0.00 0.05 -0.04 -0.04 2.99 2.96 3hhgH1 LEU 253 H 0.01 0.18 -0.16 -0.55 8.37 7.85 3hhgH1 LEU 253 HA 0.01 0.22 0.82 -0.75 4.35 4.64 3hhgH1 LEU 253 HB2 -0.01 -0.14 -0.20 -0.04 1.64 1.24 3hhgH1 LEU 253 HB3 -0.01 0.03 -0.11 -0.04 1.64 1.51 3hhgH1 LEU 253 HG -0.01 0.08 -0.37 -0.04 1.64 1.30 3hhgH1 LEU 253 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.72 3hhgH1 LEU 253 HD23 -0.02 0.01 -0.24 -0.04 0.89 0.60 3hhgH1 ILE 254 H 0.02 0.75 0.30 -0.55 8.25 8.77 3hhgH1 ILE 254 HA 0.02 0.25 0.87 -0.75 4.18 4.57 3hhgH1 ILE 254 HB 0.05 -0.11 -0.08 -0.04 1.89 1.71 3hhgH1 ILE 254 HG12 0.03 0.11 -0.21 -0.04 1.49 1.38 3hhgH1 ILE 254 HG13 0.04 -0.06 -0.35 -0.04 1.21 0.80 3hhgH1 ILE 254 HG23 0.03 0.04 -0.16 -0.04 0.93 0.80 3hhgH1 ILE 254 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.71 3hhgH1 PRO 255 HA 0.01 0.17 0.71 -0.51 4.44 4.83 3hhgH1 PRO 255 HB2 0.02 -0.00 -0.08 -0.04 2.28 2.17 3hhgH1 PRO 255 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 3hhgH1 PRO 255 HG2 0.02 -0.01 0.08 -0.04 2.03 2.08 3hhgH1 PRO 255 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 3hhgH1 PRO 255 HD2 0.02 0.09 0.25 -0.04 3.68 4.00 3hhgH1 PRO 255 HD3 0.01 0.20 0.16 -0.04 3.65 3.98 3hhgH1 LEU 256 H 0.03 0.77 0.30 -0.55 8.37 8.92 3hhgH1 LEU 256 HA 0.02 0.11 0.84 -0.75 4.35 4.57 3hhgH1 LEU 256 HB2 0.06 0.04 -0.21 -0.04 1.64 1.48 3hhgH1 LEU 256 HB3 0.04 0.00 -0.16 -0.04 1.64 1.48 3hhgH1 LEU 256 HG 0.04 0.03 -0.15 -0.04 1.64 1.52 3hhgH1 LEU 256 HD13 0.05 -0.08 -0.46 -0.04 0.93 0.40 3hhgH1 LEU 256 HD23 0.08 -0.01 -0.20 -0.04 0.89 0.72 3hhgH1 LEU 257 H 0.01 0.20 0.08 -0.55 8.37 8.12 3hhgH1 LEU 257 HA 0.01 0.02 0.36 -0.75 4.35 3.98 3hhgH1 LEU 257 HB2 0.03 0.11 -0.31 -0.04 1.64 1.43 3hhgH1 LEU 257 HB3 0.02 -0.14 0.07 -0.04 1.64 1.55 3hhgH1 LEU 257 HG -0.02 0.10 -0.08 -0.04 1.64 1.60 3hhgH1 LEU 257 HD13 -0.03 0.00 -0.21 -0.04 0.93 0.65 3hhgH1 LEU 257 HD23 -0.05 -0.02 -0.31 -0.04 0.89 0.47 3hhgH1 ALA 258 H 0.02 0.12 -0.00 -0.55 8.40 7.99 3hhgH1 ALA 258 HA 0.03 0.16 0.28 -0.75 4.34 4.05 3hhgH1 ALA 258 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 3hhgH1 GLU 259 H 0.02 -0.00 -0.07 -0.55 8.60 8.00 3hhgH1 GLU 259 HA 0.02 0.17 0.48 -0.75 4.29 4.20 3hhgH1 GLU 259 HB2 0.01 -0.04 0.08 -0.04 2.09 2.11 3hhgH1 GLU 259 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 3hhgH1 GLU 259 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 3hhgH1 GLU 259 HG3 0.01 0.04 -0.02 -0.04 2.34 2.34 3hhgH1 GLN 260 H 0.01 -0.03 -0.24 -0.55 8.47 7.67 3hhgH1 GLN 260 HA 0.02 0.14 0.48 -0.75 4.36 4.24 3hhgH1 GLN 260 HB2 0.00 0.01 -0.02 -0.04 2.15 2.10 3hhgH1 GLN 260 HB3 -0.00 0.08 0.06 -0.04 2.02 2.12 3hhgH1 GLN 260 HG2 -0.02 -0.14 0.03 -0.04 2.40 2.23 3hhgH1 GLN 260 HG3 0.00 0.06 -0.05 -0.04 2.39 2.35 3hhgH1 GLN 260 HE21 -0.01 0.11 0.06 -0.04 6.97 7.10 3hhgH1 GLN 260 HE22 -0.01 -0.19 0.07 -0.04 7.69 7.52 3hhgH1 THR 261 H 0.04 0.26 -0.36 -0.55 8.28 7.67 3hhgH1 THR 261 HA 0.06 -0.06 0.89 -0.75 4.39 4.53 3hhgH1 THR 261 HB 0.05 0.10 0.14 -0.04 4.32 4.57 3hhgH1 THR 261 HG23 0.08 0.03 -0.01 -0.04 1.22 1.28 3hhgH1 SER 262 H 0.07 0.46 0.36 -0.55 8.46 8.79 3hhgH1 SER 262 HA 0.05 0.05 0.37 -0.75 4.49 4.21 3hhgH1 SER 262 HB2 0.04 -0.02 0.04 -0.04 3.95 3.98 3hhgH1 SER 262 HB3 0.07 0.04 0.13 -0.04 3.93 4.13 3hhgH1 ASP 263 H 0.06 0.01 0.21 -0.55 8.40 8.14 3hhgH1 ASP 263 HA 0.07 0.25 0.84 -0.75 4.63 5.04 3hhgH1 ASP 263 HB2 0.05 -0.06 0.08 -0.04 2.71 2.74 3hhgH1 ASP 263 HB3 0.05 -0.03 0.08 -0.04 2.70 2.77 3hhgH1 LYS 264 H 0.07 -0.04 0.09 -0.55 8.42 7.99 3hhgH1 LYS 264 HA 0.06 0.06 0.45 -0.75 4.32 4.14 3hhgH1 LYS 264 HB2 0.08 -0.02 0.07 -0.04 1.87 1.96 3hhgH1 LYS 264 HB3 0.07 0.07 0.01 -0.04 1.79 1.90 3hhgH1 LYS 264 HG2 0.03 0.04 0.05 -0.04 1.46 1.53 3hhgH1 LYS 264 HG3 0.04 -0.09 0.08 -0.04 1.46 1.45 3hhgH1 LYS 264 HD2 0.03 -0.01 0.02 -0.04 1.69 1.70 3hhgH1 LYS 264 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 3hhgH1 LYS 264 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 3hhgH1 LYS 264 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 3hhgH1 THR 265 H 0.08 0.13 0.15 -0.55 8.28 8.09 3hhgH1 THR 265 HA 0.13 0.19 0.49 -0.75 4.39 4.45 3hhgH1 THR 265 HB 0.12 -0.14 -0.25 -0.04 4.32 4.00 3hhgH1 THR 265 HG23 0.08 0.02 -0.13 -0.04 1.22 1.16 3hhgH1 HIS 266 H 0.17 0.81 0.34 -0.55 8.41 9.19 3hhgH1 HIS 266 HA 0.04 0.16 0.68 -0.75 4.63 4.76 3hhgH1 HIS 266 HB2 0.02 -0.01 0.14 -0.04 3.26 3.38 3hhgH1 HIS 266 HB3 -0.04 -0.07 0.20 -0.04 3.20 3.25 3hhgH1 HIS 266 HD2 -0.51 -0.18 -0.03 -0.04 6.97 6.20 3hhgH1 HIS 266 HE1 -0.09 -0.11 0.08 -0.04 7.75 7.59 3hhgH1 PRO 267 HA -0.01 0.17 0.84 -0.51 4.44 4.94 3hhgH1 PRO 267 HB2 0.04 0.03 -0.05 -0.04 2.28 2.25 3hhgH1 PRO 267 HB3 0.10 0.02 0.08 -0.04 2.02 2.17 3hhgH1 PRO 267 HG2 -0.20 -0.02 0.12 -0.04 2.03 1.89 3hhgH1 PRO 267 HG3 -0.06 0.12 0.14 -0.04 2.03 2.19 3hhgH1 PRO 267 HD2 -0.17 0.03 0.28 -0.04 3.68 3.78 3hhgH1 PRO 267 HD3 0.00 0.31 0.34 -0.04 3.65 4.26 3hhgH1 PHE 268 H -0.27 0.66 0.41 -0.55 8.34 8.58 3hhgH1 PHE 268 HA -0.36 0.08 0.79 -0.75 4.62 4.38 3hhgH1 PHE 268 HB2 -1.61 0.03 0.10 -0.04 3.15 1.64 3hhgH1 PHE 268 HB3 -0.62 -0.04 -0.11 -0.04 3.06 2.25 3hhgH1 PHE 268 HD2 -0.27 0.07 -0.11 -0.04 7.28 6.93 3hhgH1 PHE 268 HE2 0.15 -0.03 -0.03 -0.04 7.38 7.43 3hhgH1 PHE 268 HZ 0.23 -0.08 -0.02 -0.04 7.32 7.41 3hhgH1 ASN 269 H -0.13 0.41 0.12 -0.55 8.53 8.39 3hhgH1 ASN 269 HA -0.13 0.11 0.70 -0.75 4.76 4.69 3hhgH1 ASN 269 HB2 0.01 0.10 -0.72 -0.04 2.88 2.22 3hhgH1 ASN 269 HB3 -0.05 -0.04 -0.37 -0.04 2.79 2.29 3hhgH1 ASN 269 HD21 -0.07 0.03 -0.17 -0.04 7.03 6.79 3hhgH1 ASN 269 HD22 -0.04 -0.01 -0.34 -0.04 7.74 7.31 3hhgH1 ALA 270 H 0.02 0.68 0.13 -0.55 8.40 8.69 3hhgH1 ALA 270 HA 0.08 0.12 0.89 -0.75 4.34 4.67 3hhgH1 ALA 270 HB3 0.06 -0.01 0.00 -0.04 1.41 1.43 3hhgH1 VAL 271 H 0.13 0.46 0.35 -0.55 8.24 8.63 3hhgH1 VAL 271 HA 0.18 0.19 0.84 -0.75 4.13 4.58 3hhgH1 VAL 271 HB 0.01 0.11 0.07 -0.04 2.12 2.27 3hhgH1 VAL 271 HG13 0.04 -0.02 -0.01 -0.04 0.97 0.93 3hhgH1 VAL 271 HG23 0.22 -0.02 0.04 -0.04 0.95 1.15 3hhgH1 TYR 272 H -0.07 0.66 0.27 -0.55 8.29 8.59 3hhgH1 TYR 272 HA -0.01 0.05 0.62 -0.75 4.56 4.47 3hhgH1 TYR 272 HB2 0.06 0.08 0.20 -0.04 3.06 3.36 3hhgH1 TYR 272 HB3 0.05 -0.01 -0.22 -0.04 2.98 2.75 3hhgH1 TYR 272 HD2 0.06 -0.00 -0.17 -0.04 7.15 6.99 3hhgH1 TYR 272 HE2 0.04 -0.06 -0.06 -0.04 6.85 6.73 3hhgH1 TYR 273 H 0.26 0.24 0.18 -0.55 8.29 8.42 3hhgH1 TYR 273 HA -0.09 0.08 0.64 -0.75 4.56 4.44 3hhgH1 TYR 273 HB2 0.06 0.11 0.20 -0.04 3.06 3.39 3hhgH1 TYR 273 HB3 0.01 -0.26 0.07 -0.04 2.98 2.76 3hhgH1 TYR 273 HD2 0.01 -0.04 0.13 -0.04 7.15 7.21 3hhgH1 TYR 273 HE2 0.00 0.13 0.11 -0.04 6.85 7.06 3hhgH1 SER 274 H 0.08 0.20 0.27 -0.55 8.46 8.47 3hhgH1 SER 274 HA -0.11 0.15 0.66 -0.75 4.49 4.44 3hhgH1 SER 274 HB2 -0.00 0.04 0.07 -0.04 3.95 4.01 3hhgH1 SER 274 HB3 -0.06 0.15 0.21 -0.04 3.93 4.19 3hhgH1 ASP 275 H 0.10 0.08 0.02 -0.55 8.40 8.06 3hhgH1 ASP 275 HA 0.03 0.15 0.43 -0.75 4.63 4.49 3hhgH1 ASP 275 HB2 -0.06 0.00 0.06 -0.04 2.71 2.67 3hhgH1 ASP 275 HB3 -0.02 0.06 0.07 -0.04 2.70 2.77 3hhgH1 LYS 276 H 0.15 0.05 -0.45 -0.55 8.42 7.62 3hhgH1 LYS 276 HA 0.07 0.14 0.59 -0.75 4.32 4.37 3hhgH1 LYS 276 HB2 0.15 -0.06 0.08 -0.04 1.87 2.00 3hhgH1 LYS 276 HB3 0.28 0.09 0.03 -0.04 1.79 2.15 3hhgH1 LYS 276 HG2 0.09 -0.05 0.15 -0.04 1.46 1.60 3hhgH1 LYS 276 HG3 0.06 0.02 0.08 -0.04 1.46 1.57 3hhgH1 LYS 276 HD2 0.16 0.13 0.14 -0.04 1.69 2.08 3hhgH1 LYS 276 HD3 0.07 -0.03 0.08 -0.04 1.68 1.75 3hhgH1 LYS 276 HE2 0.06 0.01 0.06 -0.04 2.99 3.08 3hhgH1 LYS 276 HE3 0.22 -0.12 0.11 -0.04 2.99 3.16 3hhgH1 ALA 277 H 0.17 0.31 -0.52 -0.55 8.40 7.82 3hhgH1 ALA 277 HA 0.27 0.08 0.50 -0.75 4.34 4.44 3hhgH1 ALA 277 HB3 0.22 0.04 0.08 -0.04 1.41 1.70 3hhgH1 VAL 278 H 0.08 0.21 -0.33 -0.55 8.24 7.66 3hhgH1 VAL 278 HA 0.05 0.10 0.35 -0.75 4.13 3.87 3hhgH1 VAL 278 HB 0.03 -0.01 0.11 -0.04 2.12 2.20 3hhgH1 VAL 278 HG13 0.04 -0.00 0.03 -0.04 0.97 0.99 3hhgH1 VAL 278 HG23 0.03 0.06 -0.04 -0.04 0.95 0.96 3hhgH1 ASN 279 H 0.06 0.28 -0.78 -0.55 8.53 7.54 3hhgH1 ASN 279 HA 0.02 0.09 0.64 -0.75 4.76 4.76 3hhgH1 ASN 279 HB2 0.03 0.14 0.16 -0.04 2.88 3.16 3hhgH1 ASN 279 HB3 0.01 -0.16 0.04 -0.04 2.79 2.64 3hhgH1 ASN 279 HD21 0.02 0.02 0.04 -0.04 7.03 7.06 3hhgH1 ASN 279 HD22 0.02 -0.05 0.04 -0.04 7.74 7.71 3hhgH1 LEU 280 H 0.01 0.27 0.15 -0.55 8.37 8.25 3hhgH1 LEU 280 HA 0.01 0.10 0.31 -0.75 4.35 4.01 3hhgH1 LEU 280 HB2 0.01 0.10 0.04 -0.04 1.64 1.74 3hhgH1 LEU 280 HB3 -0.00 -0.03 -0.05 -0.04 1.64 1.51 3hhgH1 LEU 280 HG -0.02 -0.04 -0.22 -0.04 1.64 1.32 3hhgH1 LEU 280 HD13 0.01 0.03 -0.26 -0.04 0.93 0.67 3hhgH1 LEU 280 HD23 0.01 0.03 -0.35 -0.04 0.89 0.53 3hhgH1 ARG 281 H -0.01 0.09 -0.26 -0.55 8.46 7.72 3hhgH1 ARG 281 HA -0.04 0.12 0.32 -0.75 4.34 3.98 3hhgH1 ARG 281 HB2 -0.01 -0.06 -0.04 -0.04 1.90 1.75 3hhgH1 ARG 281 HB3 -0.01 0.05 -0.20 -0.04 1.80 1.60 3hhgH1 ARG 281 HG2 0.00 0.13 -0.30 -0.04 1.67 1.47 3hhgH1 ARG 281 HG3 -0.01 -0.11 -0.06 -0.04 1.67 1.46 3hhgH1 ARG 281 HD2 -0.00 0.24 0.11 -0.04 3.22 3.52 3hhgH1 ARG 281 HD3 -0.00 -0.14 0.05 -0.04 3.22 3.09 3hhgH1 LEU 282 H -0.01 0.11 -0.22 -0.55 8.37 7.70 3hhgH1 LEU 282 HA -0.02 0.01 0.34 -0.75 4.35 3.92 3hhgH1 LEU 282 HB2 -0.02 -0.06 0.06 -0.04 1.64 1.57 3hhgH1 LEU 282 HB3 -0.03 0.22 0.06 -0.04 1.64 1.85 3hhgH1 LEU 282 HG -0.11 -0.10 -0.07 -0.04 1.64 1.32 3hhgH1 LEU 282 HD13 0.02 0.04 -0.07 -0.04 0.93 0.87 3hhgH1 LEU 282 HD23 -0.46 -0.01 -0.20 -0.04 0.89 0.18 3hhgH1 ARG 283 H -0.00 0.47 -0.32 -0.55 8.46 8.06 3hhgH1 ARG 283 HA -0.02 0.01 0.33 -0.75 4.34 3.91 3hhgH1 ARG 283 HB2 0.01 0.21 0.01 -0.04 1.90 2.10 3hhgH1 ARG 283 HB3 0.01 0.04 -0.00 -0.04 1.80 1.81 3hhgH1 ARG 283 HG2 0.02 -0.07 -0.03 -0.04 1.67 1.56 3hhgH1 ARG 283 HG3 0.03 0.01 0.01 -0.04 1.67 1.69 3hhgH1 ARG 283 HD2 0.03 0.04 -0.12 -0.04 3.22 3.13 3hhgH1 ARG 283 HD3 0.03 -0.05 -0.06 -0.04 3.22 3.09 3hhgH1 VAL 284 H -0.01 0.51 -0.22 -0.55 8.24 7.97 3hhgH1 VAL 284 HA 0.02 0.03 0.36 -0.75 4.13 3.79 3hhgH1 VAL 284 HB -0.15 0.12 0.08 -0.04 2.12 2.13 3hhgH1 VAL 284 HG13 -0.38 0.05 -0.15 -0.04 0.97 0.45 3hhgH1 VAL 284 HG23 -0.23 -0.01 0.01 -0.04 0.95 0.69 3hhgH1 PHE 285 H 0.16 0.29 -0.50 -0.55 8.34 7.75 3hhgH1 PHE 285 HA 0.12 0.12 0.60 -0.75 4.62 4.70 3hhgH1 PHE 285 HB2 -0.05 0.08 -0.01 -0.04 3.15 3.13 3hhgH1 PHE 285 HB3 -0.09 0.11 0.03 -0.04 3.06 3.07 3hhgH1 PHE 285 HD2 -0.70 0.06 -0.16 -0.04 7.28 6.43 3hhgH1 PHE 285 HE2 -0.38 -0.02 -0.14 -0.04 7.38 6.79 3hhgH1 PHE 285 HZ -0.17 -0.06 -0.12 -0.04 7.32 6.93 3hhgH1 LEU 286 H 0.07 0.44 -0.07 -0.55 8.37 8.26 3hhgH1 LEU 286 HA -0.12 0.03 0.54 -0.75 4.35 4.04 3hhgH1 LEU 286 HB2 -0.05 0.14 0.11 -0.04 1.64 1.81 3hhgH1 LEU 286 HB3 -0.03 0.01 -0.03 -0.04 1.64 1.55 3hhgH1 LEU 286 HG -0.03 -0.07 -0.02 -0.04 1.64 1.48 3hhgH1 LEU 286 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.78 3hhgH1 LEU 286 HD23 -0.22 0.01 -0.03 -0.04 0.89 0.61 3hhgH1 ASP 287 H 0.03 0.45 -0.17 -0.55 8.40 8.17 3hhgH1 ASP 287 HA 0.01 0.04 0.46 -0.75 4.63 4.39 3hhgH1 ASP 287 HB2 0.07 0.04 0.08 -0.04 2.71 2.86 3hhgH1 ASP 287 HB3 0.06 -0.01 -0.08 -0.04 2.70 2.63 3hhgH1 PHE 288 H 0.19 0.35 -0.42 -0.55 8.34 7.90 3hhgH1 PHE 288 HA 0.04 0.05 0.33 -0.75 4.62 4.28 3hhgH1 PHE 288 HB2 0.24 0.16 0.13 -0.04 3.15 3.64 3hhgH1 PHE 288 HB3 -0.06 0.07 0.11 -0.04 3.06 3.14 3hhgH1 PHE 288 HD2 0.04 0.02 -0.23 -0.04 7.28 7.07 3hhgH1 PHE 288 HE2 0.05 -0.02 -0.13 -0.04 7.38 7.24 3hhgH1 PHE 288 HZ 0.09 -0.02 0.02 -0.04 7.32 7.38 3hhgH1 LEU 289 H -0.08 0.43 -0.33 -0.55 8.37 7.85 3hhgH1 LEU 289 HA -0.09 0.02 0.25 -0.75 4.35 3.78 3hhgH1 LEU 289 HB2 -0.30 0.12 0.14 -0.04 1.64 1.57 3hhgH1 LEU 289 HB3 -0.13 -0.03 -0.10 -0.04 1.64 1.35 3hhgH1 LEU 289 HG -0.17 -0.06 -0.08 -0.04 1.64 1.29 3hhgH1 LEU 289 HD13 -0.43 0.04 -0.12 -0.04 0.93 0.38 3hhgH1 LEU 289 HD23 -0.43 -0.03 -0.13 -0.04 0.89 0.26 3hhgH1 VAL 290 H -0.06 0.56 -0.19 -0.55 8.24 8.00 3hhgH1 VAL 290 HA -0.03 0.11 0.47 -0.75 4.13 3.93 3hhgH1 VAL 290 HB -0.01 -0.05 0.01 -0.04 2.12 2.02 3hhgH1 VAL 290 HG13 0.01 0.04 0.08 -0.04 0.97 1.06 3hhgH1 VAL 290 HG23 -0.02 0.02 0.11 -0.04 0.95 1.01 3hhgH1 GLU 291 H -0.10 0.50 -0.24 -0.55 8.60 8.22 3hhgH1 GLU 291 HA -0.09 0.02 0.30 -0.75 4.29 3.77 3hhgH1 GLU 291 HB2 -0.06 -0.01 0.06 -0.04 2.09 2.04 3hhgH1 GLU 291 HB3 -0.13 0.07 0.05 -0.04 1.99 1.94 3hhgH1 GLU 291 HG2 -0.09 -0.00 0.14 -0.04 2.34 2.34 3hhgH1 GLU 291 HG3 -0.06 -0.05 0.02 -0.04 2.34 2.21 3hhgH1 GLU 292 H -0.20 0.19 -0.77 -0.55 8.60 7.27 3hhgH1 GLU 292 HA -0.22 0.14 0.71 -0.75 4.29 4.16 3hhgH1 GLU 292 HB2 -0.71 0.12 -0.03 -0.04 2.09 1.43 3hhgH1 GLU 292 HB3 -0.28 -0.01 -0.02 -0.04 1.99 1.64 3hhgH1 GLU 292 HG2 -0.20 -0.05 0.00 -0.04 2.34 2.05 3hhgH1 GLU 292 HG3 -0.15 -0.04 -0.01 -0.04 2.34 2.10 3hhgH1 LEU 293 H -0.14 0.44 -0.06 -0.55 8.37 8.06 3hhgH1 LEU 293 HA -0.20 0.12 0.82 -0.75 4.35 4.34 3hhgH1 LEU 293 HB2 -0.16 0.10 0.16 -0.04 1.64 1.70 3hhgH1 LEU 293 HB3 -0.51 -0.11 0.10 -0.04 1.64 1.09 3hhgH1 LEU 293 HG -0.18 0.11 -0.09 -0.04 1.64 1.44 3hhgH1 LEU 293 HD13 -0.32 -0.05 -0.09 -0.04 0.93 0.43 3hhgH1 LEU 293 HD23 -0.24 0.05 -0.20 -0.04 0.89 0.47 3hhgH1 GLY 294 H -0.10 0.12 -0.40 -0.55 8.43 7.51 3hhgH1 GLY 294 HA2 -0.02 0.04 0.27 -0.51 4.01 3.78 3hhgH1 GLY 294 HA3 -0.03 0.15 0.21 -0.51 4.01 3.84