============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 21 1.000 13.873 16.119 32.682 -99.200 -91.000 TYR 26 0.840 9.455 18.225 32.194 -99.200 -91.000 TYR 42 0.840 23.153 22.612 39.579 -99.200 -91.000 TYR 46 0.840 28.228 29.809 37.609 -99.200 -91.000 PHE 49 1.000 23.113 23.271 32.455 -99.200 -91.000 PHE 56 1.000 12.207 19.009 27.295 -99.200 -91.000 PHE 57 1.000 12.041 24.002 26.563 -99.200 -91.000 HIS 67 0.900 17.177 13.992 15.550 -99.200 -91.000 PHE 68 1.000 20.220 22.621 10.053 -99.200 -91.000 HIS 69 0.900 26.836 17.923 11.074 -99.200 -91.000 TYR 72 0.840 24.252 20.969 4.874 -99.200 -91.000 PHE 90 1.000 13.687 17.853 4.874 -99.200 -91.000 PHE 94 1.000 10.377 16.417 9.166 -99.200 -91.000 PHE 98 1.000 9.548 14.822 13.621 -99.200 -91.000 PHE 106 1.000 13.732 13.793 24.011 -99.200 -91.000 TYR 111 0.840 1.756 17.512 21.925 -99.200 -91.000 TYR 115 0.840 -3.656 24.345 30.778 -99.200 -91.000 HIS 120 0.900 10.757 28.379 31.755 -99.200 -91.000 TRP 124 1.040 14.592 25.599 22.750 -99.200 -91.000 TRP6 124 1.020 13.632 24.219 21.084 -99.200 -91.000 PHE 132 1.000 12.949 24.901 15.403 -99.200 -91.000 TYR 134 0.840 11.202 26.857 8.984 -99.200 -91.000 PHE 140 1.000 18.750 21.416 -1.071 -99.200 -91.000 PHE 141 1.000 10.665 23.935 -1.767 -99.200 -91.000 TYR 148 0.840 3.456 28.743 -6.122 -99.200 -91.000 PHE 160 1.000 8.232 17.182 1.321 -99.200 -91.000 TYR 168 0.840 0.374 9.742 9.475 -99.200 -91.000 HIS 169 0.900 5.483 14.464 17.186 -99.200 -91.000 HIS 170 0.900 -2.008 16.576 17.890 -99.200 -91.000 HIS 188 0.900 2.904 9.942 4.999 -99.200 -91.000 PHE 191 1.000 -0.811 9.369 -0.389 -99.200 -91.000 PHE 196 1.000 5.642 20.207 -1.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hgyA1 THR 6 HA -0.00 0.06 0.23 -0.75 4.39 3.92 3hgyA1 THR 6 HB -0.00 0.07 0.08 -0.04 4.32 4.42 3hgyA1 THR 6 HG23 -0.00 -0.16 -0.06 -0.04 1.22 0.96 3hgyA1 PRO 7 HA -0.00 0.11 0.57 -0.51 4.44 4.60 3hgyA1 PRO 7 HB2 -0.00 0.04 0.02 -0.04 2.28 2.29 3hgyA1 PRO 7 HB3 -0.00 0.08 0.13 -0.04 2.02 2.18 3hgyA1 PRO 7 HG2 -0.00 -0.03 0.13 -0.04 2.03 2.09 3hgyA1 PRO 7 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 3hgyA1 PRO 7 HD2 -0.00 0.10 0.21 -0.04 3.68 3.95 3hgyA1 PRO 7 HD3 -0.00 0.17 0.13 -0.04 3.65 3.91 3hgyA1 SER 8 H -0.00 0.15 -0.13 -0.55 8.46 7.93 3hgyA1 SER 8 HA -0.01 0.06 0.36 -0.75 4.49 4.14 3hgyA1 SER 8 HB2 -0.01 0.00 0.07 -0.04 3.95 3.98 3hgyA1 SER 8 HB3 -0.01 0.04 0.03 -0.04 3.93 3.96 3hgyA1 GLN 9 H -0.00 0.12 -0.23 -0.55 8.47 7.81 3hgyA1 GLN 9 HA -0.00 0.02 0.50 -0.75 4.36 4.13 3hgyA1 GLN 9 HB2 -0.00 0.21 0.13 -0.04 2.15 2.44 3hgyA1 GLN 9 HB3 -0.00 0.01 0.00 -0.04 2.02 1.99 3hgyA1 GLN 9 HG2 -0.00 -0.00 0.03 -0.04 2.40 2.39 3hgyA1 GLN 9 HG3 -0.00 -0.10 0.02 -0.04 2.39 2.27 3hgyA1 GLN 9 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 3hgyA1 GLN 9 HE22 -0.00 -0.04 0.00 -0.04 7.69 7.62 3hgyA1 LYS 10 H -0.00 0.57 -0.10 -0.55 8.42 8.33 3hgyA1 LYS 10 HA -0.00 0.00 0.41 -0.75 4.32 3.98 3hgyA1 LYS 10 HB2 -0.01 0.13 0.19 -0.04 1.87 2.15 3hgyA1 LYS 10 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.74 3hgyA1 LYS 10 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.39 3hgyA1 LYS 10 HG3 -0.00 0.24 0.06 -0.04 1.46 1.71 3hgyA1 LYS 10 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 3hgyA1 LYS 10 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 3hgyA1 LYS 10 HE2 -0.00 0.04 -0.13 -0.04 2.99 2.86 3hgyA1 LYS 10 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.88 3hgyA1 VAL 11 H -0.01 0.49 -0.14 -0.55 8.24 8.03 3hgyA1 VAL 11 HA -0.04 0.04 0.39 -0.75 4.13 3.77 3hgyA1 VAL 11 HB -0.02 0.08 0.20 -0.04 2.12 2.34 3hgyA1 VAL 11 HG13 -0.07 -0.02 -0.07 -0.04 0.97 0.77 3hgyA1 VAL 11 HG23 -0.02 0.05 0.02 -0.04 0.95 0.96 3hgyA1 LEU 12 H -0.02 0.56 -0.01 -0.55 8.37 8.35 3hgyA1 LEU 12 HA -0.01 -0.04 0.39 -0.75 4.35 3.94 3hgyA1 LEU 12 HB2 -0.00 0.12 0.17 -0.04 1.64 1.89 3hgyA1 LEU 12 HB3 0.00 -0.05 0.04 -0.04 1.64 1.59 3hgyA1 LEU 12 HG -0.01 0.14 0.11 -0.04 1.64 1.84 3hgyA1 LEU 12 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 3hgyA1 LEU 12 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.83 3hgyA1 ALA 13 H -0.00 0.74 -0.08 -0.55 8.40 8.52 3hgyA1 ALA 13 HA 0.01 -0.02 0.48 -0.75 4.34 4.06 3hgyA1 ALA 13 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 3hgyA1 ARG 14 H 0.00 0.57 -0.22 -0.55 8.46 8.26 3hgyA1 ARG 14 HA 0.02 0.01 0.53 -0.75 4.34 4.15 3hgyA1 ARG 14 HB2 -0.01 0.03 0.17 -0.04 1.90 2.05 3hgyA1 ARG 14 HB3 -0.02 0.13 0.24 -0.04 1.80 2.11 3hgyA1 ARG 14 HG2 0.01 -0.07 -0.05 -0.04 1.67 1.51 3hgyA1 ARG 14 HG3 0.02 -0.02 0.16 -0.04 1.67 1.79 3hgyA1 ARG 14 HD2 -0.07 -0.07 -0.02 -0.04 3.22 3.02 3hgyA1 ARG 14 HD3 -0.03 0.09 -0.09 -0.04 3.22 3.15 3hgyA1 GLN 15 H 0.02 0.60 0.08 -0.55 8.47 8.62 3hgyA1 GLN 15 HA 0.33 -0.04 0.53 -0.75 4.36 4.43 3hgyA1 GLN 15 HB2 0.04 0.14 0.19 -0.04 2.15 2.48 3hgyA1 GLN 15 HB3 0.19 -0.08 0.02 -0.04 2.02 2.11 3hgyA1 GLN 15 HG2 -0.36 -0.09 0.03 -0.04 2.40 1.94 3hgyA1 GLN 15 HG3 -0.11 0.15 0.03 -0.04 2.39 2.42 3hgyA1 GLN 15 HE21 -0.17 -0.01 -0.01 -0.04 6.97 6.74 3hgyA1 GLN 15 HE22 -0.30 0.02 -0.02 -0.04 7.69 7.35 3hgyA1 GLU 16 H 0.05 0.66 -0.14 -0.55 8.60 8.62 3hgyA1 GLU 16 HA 0.05 -0.04 0.52 -0.75 4.29 4.06 3hgyA1 GLU 16 HB2 0.02 0.20 0.15 -0.04 2.09 2.42 3hgyA1 GLU 16 HB3 0.01 -0.07 0.06 -0.04 1.99 1.96 3hgyA1 GLU 16 HG2 0.03 0.23 0.03 -0.04 2.34 2.58 3hgyA1 GLU 16 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 3hgyA1 LYS 17 H 0.04 0.40 -0.24 -0.55 8.42 8.07 3hgyA1 LYS 17 HA 0.00 -0.00 0.57 -0.75 4.32 4.14 3hgyA1 LYS 17 HB2 0.02 0.02 0.17 -0.04 1.87 2.04 3hgyA1 LYS 17 HB3 0.04 0.20 0.27 -0.04 1.79 2.25 3hgyA1 LYS 17 HG2 0.02 0.02 0.05 -0.04 1.46 1.51 3hgyA1 LYS 17 HG3 0.01 -0.01 -0.10 -0.04 1.46 1.33 3hgyA1 LYS 17 HD2 -0.01 -0.09 0.11 -0.04 1.69 1.66 3hgyA1 LYS 17 HD3 0.00 -0.01 0.05 -0.04 1.68 1.67 3hgyA1 LYS 17 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 3hgyA1 LYS 17 HE3 -0.01 0.07 0.03 -0.04 2.99 3.03 3hgyA1 ILE 18 H 0.08 0.56 0.04 -0.55 8.25 8.37 3hgyA1 ILE 18 HA -0.01 0.06 0.41 -0.75 4.18 3.89 3hgyA1 ILE 18 HB 0.04 0.07 0.13 -0.04 1.89 2.10 3hgyA1 ILE 18 HG12 0.21 0.31 0.14 -0.04 1.49 2.12 3hgyA1 ILE 18 HG13 0.43 -0.11 0.01 -0.04 1.21 1.50 3hgyA1 ILE 18 HG23 -0.06 -0.04 -0.13 -0.04 0.93 0.66 3hgyA1 ILE 18 HD13 0.22 0.03 -0.00 -0.04 0.88 1.08 3hgyA1 LYS 19 H -0.04 0.55 -0.08 -0.55 8.42 8.29 3hgyA1 LYS 19 HA -0.20 -0.02 0.50 -0.75 4.32 3.84 3hgyA1 LYS 19 HB2 -0.02 0.13 0.14 -0.04 1.87 2.08 3hgyA1 LYS 19 HB3 -0.07 -0.02 -0.03 -0.04 1.79 1.64 3hgyA1 LYS 19 HG2 -0.11 -0.01 -0.05 -0.04 1.46 1.24 3hgyA1 LYS 19 HG3 -0.29 -0.08 0.01 -0.04 1.46 1.05 3hgyA1 LYS 19 HD2 0.20 -0.09 -0.08 -0.04 1.69 1.68 3hgyA1 LYS 19 HD3 0.13 0.16 -0.12 -0.04 1.68 1.81 3hgyA1 LYS 19 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.87 3hgyA1 LYS 19 HE3 0.04 0.07 -0.19 -0.04 2.99 2.87 3hgyA1 ALA 20 H -0.04 0.58 -0.17 -0.55 8.40 8.22 3hgyA1 ALA 20 HA -0.05 -0.04 0.42 -0.75 4.34 3.91 3hgyA1 ALA 20 HB3 -0.03 0.03 0.14 -0.04 1.41 1.52 3hgyA1 VAL 21 H -0.07 0.74 -0.06 -0.55 8.24 8.30 3hgyA1 VAL 21 HA -0.08 0.01 0.49 -0.75 4.13 3.79 3hgyA1 VAL 21 HB -0.09 0.09 0.13 -0.04 2.12 2.22 3hgyA1 VAL 21 HG13 -0.11 -0.02 -0.19 -0.04 0.97 0.61 3hgyA1 VAL 21 HG23 -0.04 0.03 -0.06 -0.04 0.95 0.83 3hgyA1 ALA 22 H -0.21 0.62 -0.20 -0.55 8.40 8.07 3hgyA1 ALA 22 HA -0.47 -0.05 0.33 -0.75 4.34 3.39 3hgyA1 ALA 22 HB3 -0.47 0.01 0.08 -0.04 1.41 0.99 3hgyA1 LEU 23 H -0.22 0.71 -0.06 -0.55 8.37 8.25 3hgyA1 LEU 23 HA -0.07 -0.02 0.43 -0.75 4.35 3.93 3hgyA1 LEU 23 HB2 -0.03 0.04 0.09 -0.04 1.64 1.70 3hgyA1 LEU 23 HB3 -0.04 0.08 0.12 -0.04 1.64 1.76 3hgyA1 LEU 23 HG 0.07 -0.01 -0.15 -0.04 1.64 1.52 3hgyA1 LEU 23 HD13 0.32 -0.02 0.00 -0.04 0.93 1.19 3hgyA1 LEU 23 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.89 3hgyA1 GLU 24 H -0.09 0.64 -0.08 -0.55 8.60 8.52 3hgyA1 GLU 24 HA -0.02 -0.00 0.43 -0.75 4.29 3.95 3hgyA1 GLU 24 HB2 -0.04 0.04 0.14 -0.04 2.09 2.19 3hgyA1 GLU 24 HB3 -0.06 0.11 0.15 -0.04 1.99 2.15 3hgyA1 GLU 24 HG2 -0.03 0.01 -0.01 -0.04 2.34 2.28 3hgyA1 GLU 24 HG3 -0.02 -0.06 -0.10 -0.04 2.34 2.11 3hgyA1 LEU 25 H -0.14 0.67 -0.16 -0.55 8.37 8.19 3hgyA1 LEU 25 HA -0.02 -0.04 0.49 -0.75 4.35 4.03 3hgyA1 LEU 25 HB2 -0.19 0.13 0.07 -0.04 1.64 1.61 3hgyA1 LEU 25 HB3 -0.01 -0.07 -0.08 -0.04 1.64 1.45 3hgyA1 LEU 25 HG -0.07 0.06 0.00 -0.04 1.64 1.59 3hgyA1 LEU 25 HD13 -0.09 -0.01 -0.22 -0.04 0.93 0.57 3hgyA1 LEU 25 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.80 3hgyA1 PHE 26 H -0.13 0.60 -0.16 -0.55 8.34 8.10 3hgyA1 PHE 26 HA 0.05 0.00 0.15 -0.75 4.62 4.07 3hgyA1 PHE 26 HB2 0.12 0.09 0.12 -0.04 3.15 3.44 3hgyA1 PHE 26 HB3 0.13 -0.10 0.02 -0.04 3.06 3.08 3hgyA1 PHE 26 HD2 0.15 -0.01 -0.12 -0.04 7.28 7.27 3hgyA1 PHE 26 HE2 0.09 -0.06 -0.08 -0.04 7.38 7.29 3hgyA1 PHE 26 HZ 0.07 -0.05 -0.00 -0.04 7.32 7.29 3hgyA1 LEU 27 H 0.09 0.44 -0.35 -0.55 8.37 8.01 3hgyA1 LEU 27 HA 0.05 0.06 0.35 -0.75 4.35 4.04 3hgyA1 LEU 27 HB2 0.02 0.06 0.09 -0.04 1.64 1.77 3hgyA1 LEU 27 HB3 -0.00 -0.04 -0.02 -0.04 1.64 1.54 3hgyA1 LEU 27 HG 0.08 0.06 -0.03 -0.04 1.64 1.71 3hgyA1 LEU 27 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.79 3hgyA1 LEU 27 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.71 3hgyA1 THR 28 H 0.03 0.52 0.05 -0.55 8.28 8.33 3hgyA1 THR 28 HA 0.00 0.13 0.75 -0.75 4.39 4.52 3hgyA1 THR 28 HB -0.00 -0.03 0.04 -0.04 4.32 4.28 3hgyA1 THR 28 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 3hgyA1 LYS 29 H 0.03 0.27 0.10 -0.55 8.42 8.27 3hgyA1 LYS 29 HA 0.01 0.06 0.29 -0.75 4.32 3.92 3hgyA1 LYS 29 HB2 0.01 -0.09 0.09 -0.04 1.87 1.84 3hgyA1 LYS 29 HB3 0.04 0.15 0.09 -0.04 1.79 2.03 3hgyA1 LYS 29 HG2 0.01 -0.02 -0.14 -0.04 1.46 1.26 3hgyA1 LYS 29 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.44 3hgyA1 LYS 29 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.60 3hgyA1 LYS 29 HD3 -0.00 -0.05 -0.10 -0.04 1.68 1.49 3hgyA1 LYS 29 HE2 -0.01 0.08 -0.16 -0.04 2.99 2.85 3hgyA1 LYS 29 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3hgyA1 GLY 30 H 0.08 0.28 -0.27 -0.55 8.43 7.98 3hgyA1 GLY 30 HA2 0.05 0.14 0.35 -0.51 4.01 4.04 3hgyA1 GLY 30 HA3 0.02 0.08 0.75 -0.51 4.01 4.35 3hgyA1 TYR 31 H 0.07 0.22 0.19 -0.55 8.29 8.21 3hgyA1 TYR 31 HA -0.23 0.08 0.45 -0.75 4.56 4.10 3hgyA1 TYR 31 HB2 -0.45 0.04 0.13 -0.04 3.06 2.75 3hgyA1 TYR 31 HB3 -0.28 0.01 0.13 -0.04 2.98 2.80 3hgyA1 TYR 31 HD2 -1.30 0.02 -0.07 -0.04 7.15 5.76 3hgyA1 TYR 31 HE2 -0.49 -0.00 -0.08 -0.04 6.85 6.24 3hgyA1 GLN 32 H -0.02 0.09 -0.10 -0.55 8.47 7.89 3hgyA1 GLN 32 HA -0.23 0.09 0.38 -0.75 4.36 3.85 3hgyA1 GLN 32 HB2 -0.02 0.00 0.06 -0.04 2.15 2.15 3hgyA1 GLN 32 HB3 -0.03 0.03 -0.01 -0.04 2.02 1.96 3hgyA1 GLN 32 HG2 0.07 -0.05 0.03 -0.04 2.40 2.41 3hgyA1 GLN 32 HG3 0.02 0.05 0.03 -0.04 2.39 2.45 3hgyA1 GLN 32 HE21 0.12 -0.01 -0.06 -0.04 6.97 6.97 3hgyA1 GLN 32 HE22 0.12 0.02 -0.03 -0.04 7.69 7.76 3hgyA1 GLU 33 H -0.05 0.10 -0.32 -0.55 8.60 7.78 3hgyA1 GLU 33 HA -0.05 0.12 0.55 -0.75 4.29 4.16 3hgyA1 GLU 33 HB2 -0.02 -0.04 0.01 -0.04 2.09 2.00 3hgyA1 GLU 33 HB3 -0.01 0.17 -0.02 -0.04 1.99 2.09 3hgyA1 GLU 33 HG2 -0.01 0.02 0.02 -0.04 2.34 2.32 3hgyA1 GLU 33 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 3hgyA1 THR 34 H -0.07 0.24 -0.47 -0.55 8.28 7.44 3hgyA1 THR 34 HA -0.01 -0.01 0.49 -0.75 4.39 4.11 3hgyA1 THR 34 HB 0.10 0.08 0.04 -0.04 4.32 4.51 3hgyA1 THR 34 HG23 0.09 -0.05 -0.22 -0.04 1.22 1.00 3hgyA1 SER 35 H -0.03 0.10 0.19 -0.55 8.46 8.17 3hgyA1 SER 35 HA -0.06 0.27 0.93 -0.75 4.49 4.87 3hgyA1 SER 35 HB2 -0.03 -0.07 0.13 -0.04 3.95 3.94 3hgyA1 SER 35 HB3 -0.04 0.22 0.01 -0.04 3.93 4.08 3hgyA1 LEU 36 H -0.03 0.19 0.15 -0.55 8.37 8.14 3hgyA1 LEU 36 HA -0.05 0.08 0.31 -0.75 4.35 3.93 3hgyA1 LEU 36 HB2 -0.01 -0.07 0.14 -0.04 1.64 1.66 3hgyA1 LEU 36 HB3 -0.03 0.04 0.10 -0.04 1.64 1.71 3hgyA1 LEU 36 HG -0.10 0.01 -0.18 -0.04 1.64 1.34 3hgyA1 LEU 36 HD13 -0.02 -0.04 -0.27 -0.04 0.93 0.56 3hgyA1 LEU 36 HD23 0.05 0.02 -0.20 -0.04 0.89 0.72 3hgyA1 SER 37 H -0.05 0.09 -0.29 -0.55 8.46 7.67 3hgyA1 SER 37 HA -0.09 0.03 0.16 -0.75 4.49 3.83 3hgyA1 SER 37 HB2 -0.03 0.03 0.06 -0.04 3.95 3.97 3hgyA1 SER 37 HB3 -0.03 0.01 0.05 -0.04 3.93 3.91 3hgyA1 ASP 38 H -0.05 0.09 -0.13 -0.55 8.40 7.76 3hgyA1 ASP 38 HA -0.05 0.05 0.49 -0.75 4.63 4.37 3hgyA1 ASP 38 HB2 -0.04 0.09 0.02 -0.04 2.71 2.74 3hgyA1 ASP 38 HB3 -0.04 0.05 0.08 -0.04 2.70 2.75 3hgyA1 ILE 39 H -0.09 0.39 -0.29 -0.55 8.25 7.70 3hgyA1 ILE 39 HA -0.12 0.07 0.34 -0.75 4.18 3.72 3hgyA1 ILE 39 HB -0.16 0.09 0.10 -0.04 1.89 1.88 3hgyA1 ILE 39 HG12 -0.24 -0.01 -0.07 -0.04 1.49 1.13 3hgyA1 ILE 39 HG13 -0.12 -0.03 -0.12 -0.04 1.21 0.90 3hgyA1 ILE 39 HG23 -0.18 -0.01 -0.16 -0.04 0.93 0.53 3hgyA1 ILE 39 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.66 3hgyA1 ILE 40 H -0.22 0.42 0.04 -0.55 8.25 7.94 3hgyA1 ILE 40 HA -0.40 0.05 0.50 -0.75 4.18 3.58 3hgyA1 ILE 40 HB -0.19 0.02 0.11 -0.04 1.89 1.79 3hgyA1 ILE 40 HG12 -1.57 -0.02 -0.01 -0.04 1.49 -0.15 3hgyA1 ILE 40 HG13 -0.55 0.05 -0.06 -0.04 1.21 0.60 3hgyA1 ILE 40 HG23 -0.07 -0.01 -0.13 -0.04 0.93 0.67 3hgyA1 ILE 40 HD13 -0.12 -0.02 -0.06 -0.04 0.88 0.64 3hgyA1 LYS 41 H -0.09 0.71 -0.07 -0.55 8.42 8.41 3hgyA1 LYS 41 HA -0.03 -0.00 0.39 -0.75 4.32 3.92 3hgyA1 LYS 41 HB2 -0.04 -0.03 0.11 -0.04 1.87 1.87 3hgyA1 LYS 41 HB3 -0.05 0.14 0.20 -0.04 1.79 2.04 3hgyA1 LYS 41 HG2 -0.03 0.04 -0.29 -0.04 1.46 1.14 3hgyA1 LYS 41 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.34 3hgyA1 LYS 41 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 3hgyA1 LYS 41 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.62 3hgyA1 LYS 41 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3hgyA1 LYS 41 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 3hgyA1 LEU 42 H -0.06 0.45 -0.10 -0.55 8.37 8.12 3hgyA1 LEU 42 HA -0.03 0.05 0.42 -0.75 4.35 4.04 3hgyA1 LEU 42 HB2 -0.06 0.10 0.08 -0.04 1.64 1.72 3hgyA1 LEU 42 HB3 -0.04 -0.02 0.07 -0.04 1.64 1.61 3hgyA1 LEU 42 HG -0.03 -0.03 0.04 -0.04 1.64 1.57 3hgyA1 LEU 42 HD13 -0.04 0.00 0.08 -0.04 0.93 0.93 3hgyA1 LEU 42 HD23 -0.04 -0.01 0.00 -0.04 0.89 0.80 3hgyA1 SER 43 H -0.05 0.20 -0.65 -0.55 8.46 7.42 3hgyA1 SER 43 HA -0.00 0.07 0.64 -0.75 4.49 4.45 3hgyA1 SER 43 HB2 -0.03 0.10 0.17 -0.04 3.95 4.15 3hgyA1 SER 43 HB3 0.09 -0.08 -0.09 -0.04 3.93 3.81 3hgyA1 GLY 44 H -0.01 0.36 -0.35 -0.55 8.43 7.89 3hgyA1 GLY 44 HA2 0.01 0.13 0.32 -0.51 4.01 3.96 3hgyA1 GLY 44 HA3 0.02 0.02 0.38 -0.51 4.01 3.92 3hgyA1 GLY 45 H 0.02 0.20 0.10 -0.55 8.43 8.21 3hgyA1 GLY 45 HA2 0.05 0.05 0.56 -0.51 4.01 4.16 3hgyA1 GLY 45 HA3 0.03 0.05 0.35 -0.51 4.01 3.93 3hgyA1 SER 46 H 0.05 0.24 -0.86 -0.55 8.46 7.34 3hgyA1 SER 46 HA 0.02 0.12 0.58 -0.75 4.49 4.46 3hgyA1 SER 46 HB2 0.02 -0.07 0.06 -0.04 3.95 3.92 3hgyA1 SER 46 HB3 0.04 0.41 0.12 -0.04 3.93 4.45 3hgyA1 TYR 47 H 0.12 0.07 -0.37 -0.55 8.29 7.56 3hgyA1 TYR 47 HA -0.01 0.13 0.37 -0.75 4.56 4.30 3hgyA1 TYR 47 HB2 0.01 0.10 -0.05 -0.04 3.06 3.07 3hgyA1 TYR 47 HB3 0.00 -0.03 0.15 -0.04 2.98 3.06 3hgyA1 TYR 47 HD2 0.04 -0.03 -0.08 -0.04 7.15 7.04 3hgyA1 TYR 47 HE2 0.09 -0.06 -0.02 -0.04 6.85 6.83 3hgyA1 SER 48 H 0.30 0.17 0.07 -0.55 8.46 8.45 3hgyA1 SER 48 HA 0.20 -0.07 0.35 -0.75 4.49 4.21 3hgyA1 SER 48 HB2 0.05 0.15 -0.01 -0.04 3.95 4.10 3hgyA1 SER 48 HB3 0.07 0.02 0.09 -0.04 3.93 4.07 3hgyA1 ASN 49 H 0.44 -0.01 -0.02 -0.55 8.53 8.40 3hgyA1 ASN 49 HA 0.35 -0.06 0.34 -0.75 4.76 4.63 3hgyA1 ASN 49 HB2 0.10 0.10 0.09 -0.04 2.88 3.12 3hgyA1 ASN 49 HB3 0.13 0.00 0.05 -0.04 2.79 2.93 3hgyA1 ASN 49 HD21 0.07 -0.01 -0.07 -0.04 7.03 6.98 3hgyA1 ASN 49 HD22 0.07 0.07 -0.09 -0.04 7.74 7.75 3hgyA1 ILE 50 H -0.31 0.02 -0.01 -0.55 8.25 7.40 3hgyA1 ILE 50 HA -0.16 0.32 1.03 -0.75 4.18 4.62 3hgyA1 ILE 50 HB -0.99 -0.22 0.11 -0.04 1.89 0.76 3hgyA1 ILE 50 HG12 -1.81 -0.10 -0.15 -0.04 1.49 -0.61 3hgyA1 ILE 50 HG13 -0.60 -0.06 -0.17 -0.04 1.21 0.34 3hgyA1 ILE 50 HG23 -0.45 0.06 -0.25 -0.04 0.93 0.24 3hgyA1 ILE 50 HD13 -0.44 0.03 -0.07 -0.04 0.88 0.36 3hgyA1 TYR 51 H -0.83 0.19 0.06 -0.55 8.29 7.16 3hgyA1 TYR 51 HA -0.02 0.12 0.57 -0.75 4.56 4.47 3hgyA1 TYR 51 HB2 -0.06 0.02 -0.03 -0.04 3.06 2.95 3hgyA1 TYR 51 HB3 -0.03 0.06 -0.12 -0.04 2.98 2.84 3hgyA1 TYR 51 HD2 -0.07 0.03 0.03 -0.04 7.15 7.10 3hgyA1 TYR 51 HE2 -0.06 0.06 0.05 -0.04 6.85 6.85 3hgyA1 ASP 52 H 0.06 0.22 -0.00 -0.55 8.40 8.13 3hgyA1 ASP 52 HA -0.00 0.13 0.30 -0.75 4.63 4.30 3hgyA1 ASP 52 HB2 -0.42 0.22 -0.20 -0.04 2.71 2.27 3hgyA1 ASP 52 HB3 -0.33 -0.39 0.16 -0.04 2.70 2.10 3hgyA1 GLY 53 H 0.18 0.22 0.05 -0.55 8.43 8.34 3hgyA1 GLY 53 HA2 0.18 0.21 0.62 -0.51 4.01 4.52 3hgyA1 GLY 53 HA3 0.25 0.09 0.34 -0.51 4.01 4.18 3hgyA1 PHE 54 H 0.37 0.09 -0.17 -0.55 8.34 8.08 3hgyA1 PHE 54 HA 0.12 0.13 0.63 -0.75 4.62 4.75 3hgyA1 PHE 54 HB2 0.01 0.01 -0.05 -0.04 3.15 3.08 3hgyA1 PHE 54 HB3 0.25 0.05 0.04 -0.04 3.06 3.36 3hgyA1 PHE 54 HD2 0.06 -0.15 -0.26 -0.04 7.28 6.88 3hgyA1 PHE 54 HE2 0.02 0.05 0.01 -0.04 7.38 7.42 3hgyA1 PHE 54 HZ 0.01 0.06 -0.03 -0.04 7.32 7.32 3hgyA1 LYS 55 H 0.20 0.18 -0.39 -0.55 8.42 7.85 3hgyA1 LYS 55 HA 0.20 0.24 0.73 -0.75 4.32 4.73 3hgyA1 LYS 55 HB2 0.14 -0.03 -0.10 -0.04 1.87 1.83 3hgyA1 LYS 55 HB3 0.12 0.02 0.09 -0.04 1.79 1.99 3hgyA1 LYS 55 HG2 0.14 0.23 -0.02 -0.04 1.46 1.77 3hgyA1 LYS 55 HG3 0.15 -0.23 -0.43 -0.04 1.46 0.91 3hgyA1 LYS 55 HD2 0.11 0.00 -0.05 -0.04 1.69 1.71 3hgyA1 LYS 55 HD3 0.10 0.01 -0.02 -0.04 1.68 1.73 3hgyA1 LYS 55 HE2 0.11 -0.19 0.00 -0.04 2.99 2.87 3hgyA1 LYS 55 HE3 0.09 0.03 -0.02 -0.04 2.99 3.05 3hgyA1 SER 56 H 0.12 0.23 0.17 -0.55 8.46 8.43 3hgyA1 SER 56 HA 0.05 0.14 0.54 -0.75 4.49 4.48 3hgyA1 SER 56 HB2 0.02 -0.05 0.16 -0.04 3.95 4.04 3hgyA1 SER 56 HB3 0.07 0.25 -0.06 -0.04 3.93 4.15 3hgyA1 LYS 57 H 0.02 0.21 0.18 -0.55 8.42 8.28 3hgyA1 LYS 57 HA 0.11 0.13 0.52 -0.75 4.32 4.33 3hgyA1 LYS 57 HB2 0.22 0.13 0.03 -0.04 1.87 2.20 3hgyA1 LYS 57 HB3 0.03 -0.08 -0.02 -0.04 1.79 1.69 3hgyA1 LYS 57 HG2 -0.07 -0.11 0.13 -0.04 1.46 1.36 3hgyA1 LYS 57 HG3 -0.12 -0.02 -0.08 -0.04 1.46 1.20 3hgyA1 LYS 57 HD2 -0.33 -0.01 -0.03 -0.04 1.69 1.28 3hgyA1 LYS 57 HD3 -0.18 0.17 0.08 -0.04 1.68 1.71 3hgyA1 LYS 57 HE2 -0.40 -0.19 0.03 -0.04 2.99 2.38 3hgyA1 LYS 57 HE3 -1.69 -0.05 -0.01 -0.04 2.99 1.20 3hgyA1 GLU 58 H 0.03 0.05 -0.09 -0.55 8.60 8.04 3hgyA1 GLU 58 HA 0.20 0.18 0.47 -0.75 4.29 4.38 3hgyA1 GLU 58 HB2 -0.38 -0.03 0.06 -0.04 2.09 1.70 3hgyA1 GLU 58 HB3 0.28 0.03 0.02 -0.04 1.99 2.28 3hgyA1 GLU 58 HG2 0.30 -0.00 0.04 -0.04 2.34 2.64 3hgyA1 GLU 58 HG3 0.23 0.12 0.02 -0.04 2.34 2.66 3hgyA1 GLY 59 H 0.00 0.02 -0.17 -0.55 8.43 7.74 3hgyA1 GLY 59 HA2 0.22 0.03 0.49 -0.51 4.01 4.24 3hgyA1 GLY 59 HA3 0.13 0.25 0.41 -0.51 4.01 4.29 3hgyA1 LEU 60 H 0.08 0.30 -0.12 -0.55 8.37 8.08 3hgyA1 LEU 60 HA -0.19 0.01 0.39 -0.75 4.35 3.81 3hgyA1 LEU 60 HB2 0.08 0.09 0.11 -0.04 1.64 1.88 3hgyA1 LEU 60 HB3 -0.14 0.03 -0.07 -0.04 1.64 1.42 3hgyA1 LEU 60 HG -0.11 0.02 0.10 -0.04 1.64 1.61 3hgyA1 LEU 60 HD13 -0.12 -0.00 -0.08 -0.04 0.93 0.68 3hgyA1 LEU 60 HD23 -1.00 -0.00 -0.08 -0.04 0.89 -0.24 3hgyA1 PHE 61 H 0.25 0.38 -0.29 -0.55 8.34 8.12 3hgyA1 PHE 61 HA 0.07 0.05 0.43 -0.75 4.62 4.42 3hgyA1 PHE 61 HB2 0.06 0.05 0.12 -0.04 3.15 3.34 3hgyA1 PHE 61 HB3 -0.32 0.13 0.21 -0.04 3.06 3.03 3hgyA1 PHE 61 HD2 -0.97 0.01 -0.05 -0.04 7.28 6.23 3hgyA1 PHE 61 HE2 -0.42 0.00 -0.05 -0.04 7.38 6.88 3hgyA1 PHE 61 HZ -0.29 0.06 -0.01 -0.04 7.32 7.04 3hgyA1 PHE 62 H 0.01 0.46 -0.11 -0.55 8.34 8.15 3hgyA1 PHE 62 HA -0.79 0.02 0.50 -0.75 4.62 3.60 3hgyA1 PHE 62 HB2 -0.06 0.06 0.11 -0.04 3.15 3.22 3hgyA1 PHE 62 HB3 -0.56 -0.01 0.06 -0.04 3.06 2.50 3hgyA1 PHE 62 HD2 -0.91 0.07 -0.08 -0.04 7.28 6.31 3hgyA1 PHE 62 HE2 -0.04 -0.05 -0.08 -0.04 7.38 7.17 3hgyA1 PHE 62 HZ 0.10 -0.01 -0.08 -0.04 7.32 7.29 3hgyA1 GLU 63 H 0.04 0.49 -0.20 -0.55 8.60 8.39 3hgyA1 GLU 63 HA 0.14 0.03 0.50 -0.75 4.29 4.20 3hgyA1 GLU 63 HB2 0.02 0.12 0.11 -0.04 2.09 2.29 3hgyA1 GLU 63 HB3 0.17 -0.02 0.03 -0.04 1.99 2.13 3hgyA1 GLU 63 HG2 0.24 0.05 0.01 -0.04 2.34 2.60 3hgyA1 GLU 63 HG3 0.46 -0.10 -0.12 -0.04 2.34 2.55 3hgyA1 ILE 64 H -0.19 0.45 -0.29 -0.55 8.25 7.67 3hgyA1 ILE 64 HA -0.12 0.04 0.58 -0.75 4.18 3.94 3hgyA1 ILE 64 HB -0.35 0.18 0.18 -0.04 1.89 1.86 3hgyA1 ILE 64 HG12 -0.09 -0.05 0.00 -0.04 1.49 1.31 3hgyA1 ILE 64 HG13 -0.12 0.03 0.05 -0.04 1.21 1.13 3hgyA1 ILE 64 HG23 -0.20 -0.02 -0.07 -0.04 0.93 0.60 3hgyA1 ILE 64 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 3hgyA1 LEU 65 H -0.54 0.39 -0.08 -0.55 8.37 7.59 3hgyA1 LEU 65 HA -0.41 0.01 0.34 -0.75 4.35 3.53 3hgyA1 LEU 65 HB2 -0.79 0.06 0.15 -0.04 1.64 1.03 3hgyA1 LEU 65 HB3 -0.32 -0.01 -0.09 -0.04 1.64 1.18 3hgyA1 LEU 65 HG -1.34 0.06 -0.00 -0.04 1.64 0.32 3hgyA1 LEU 65 HD13 -0.72 -0.00 -0.05 -0.04 0.93 0.12 3hgyA1 LEU 65 HD23 -0.48 -0.01 -0.03 -0.04 0.89 0.33 3hgyA1 ASP 66 H 0.10 0.61 -0.15 -0.55 8.40 8.42 3hgyA1 ASP 66 HA 0.30 0.02 0.49 -0.75 4.63 4.68 3hgyA1 ASP 66 HB2 0.12 0.23 0.15 -0.04 2.71 3.16 3hgyA1 ASP 66 HB3 0.11 -0.03 -0.01 -0.04 2.70 2.73 3hgyA1 ASP 67 H -0.00 0.41 -0.27 -0.55 8.40 7.99 3hgyA1 ASP 67 HA 0.00 0.01 0.33 -0.75 4.63 4.22 3hgyA1 ASP 67 HB2 -0.06 0.21 0.19 -0.04 2.71 3.01 3hgyA1 ASP 67 HB3 -0.03 -0.05 0.02 -0.04 2.70 2.59 3hgyA1 ILE 68 H -0.10 0.36 -0.20 -0.55 8.25 7.76 3hgyA1 ILE 68 HA -0.19 0.04 0.40 -0.75 4.18 3.68 3hgyA1 ILE 68 HB -0.21 0.05 0.16 -0.04 1.89 1.85 3hgyA1 ILE 68 HG12 -0.06 -0.02 -0.00 -0.04 1.49 1.36 3hgyA1 ILE 68 HG13 -0.12 -0.02 -0.03 -0.04 1.21 1.01 3hgyA1 ILE 68 HG23 -0.11 -0.01 -0.14 -0.04 0.93 0.63 3hgyA1 ILE 68 HD13 -0.43 0.03 -0.10 -0.04 0.88 0.34 3hgyA1 CYS 69 H 0.07 0.82 0.02 -0.55 8.50 8.86 3hgyA1 CYS 69 HA 0.21 -0.03 0.49 -0.75 4.58 4.50 3hgyA1 CYS 69 HB2 0.23 0.14 0.22 -0.04 2.97 3.52 3hgyA1 CYS 69 HB3 0.23 0.05 0.03 -0.04 2.97 3.23 3hgyA1 LYS 70 H 0.05 0.68 -0.10 -0.55 8.42 8.49 3hgyA1 LYS 70 HA 0.04 0.01 0.48 -0.75 4.32 4.10 3hgyA1 LYS 70 HB2 -0.00 0.05 0.11 -0.04 1.87 1.98 3hgyA1 LYS 70 HB3 0.02 0.10 0.11 -0.04 1.79 1.97 3hgyA1 LYS 70 HG2 0.05 -0.01 -0.09 -0.04 1.46 1.37 3hgyA1 LYS 70 HG3 -0.02 -0.05 0.08 -0.04 1.46 1.43 3hgyA1 LYS 70 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.60 3hgyA1 LYS 70 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 3hgyA1 LYS 70 HE2 -0.06 -0.01 -0.00 -0.04 2.99 2.87 3hgyA1 LYS 70 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.87 3hgyA1 LYS 71 H -0.03 0.51 -0.20 -0.55 8.42 8.15 3hgyA1 LYS 71 HA 0.05 -0.01 0.51 -0.75 4.32 4.12 3hgyA1 LYS 71 HB2 -0.09 0.16 0.20 -0.04 1.87 2.10 3hgyA1 LYS 71 HB3 -0.28 0.07 0.14 -0.04 1.79 1.68 3hgyA1 LYS 71 HG2 -0.07 -0.02 0.01 -0.04 1.46 1.34 3hgyA1 LYS 71 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.41 3hgyA1 LYS 71 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 3hgyA1 LYS 71 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 3hgyA1 LYS 71 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 3hgyA1 LYS 71 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 3hgyA1 HIS 72 H -0.04 0.58 -0.06 -0.55 8.41 8.34 3hgyA1 HIS 72 HA 0.07 0.04 0.54 -0.75 4.63 4.53 3hgyA1 HIS 72 HB2 0.09 0.05 0.17 -0.04 3.26 3.53 3hgyA1 HIS 72 HB3 0.03 -0.06 0.05 -0.04 3.20 3.18 3hgyA1 HIS 72 HD2 -0.04 -0.04 -0.06 -0.04 6.97 6.78 3hgyA1 HIS 72 HE1 -0.03 -0.02 -0.00 -0.04 7.75 7.66 3hgyA1 PHE 73 H 0.36 0.70 0.02 -0.55 8.34 8.86 3hgyA1 PHE 73 HA 0.19 -0.06 0.45 -0.75 4.62 4.45 3hgyA1 PHE 73 HB2 0.11 0.19 0.15 -0.04 3.15 3.56 3hgyA1 PHE 73 HB3 0.06 0.06 0.15 -0.04 3.06 3.29 3hgyA1 PHE 73 HD2 0.02 0.03 -0.37 -0.04 7.28 6.92 3hgyA1 PHE 73 HE2 -0.10 0.04 -0.14 -0.04 7.38 7.14 3hgyA1 PHE 73 HZ -0.02 -0.01 -0.08 -0.04 7.32 7.18 3hgyA1 HIS 74 H 0.37 0.52 -0.12 -0.55 8.41 8.64 3hgyA1 HIS 74 HA 0.24 -0.02 0.39 -0.75 4.63 4.48 3hgyA1 HIS 74 HB2 0.12 0.20 0.19 -0.04 3.26 3.73 3hgyA1 HIS 74 HB3 0.11 0.04 0.08 -0.04 3.20 3.38 3hgyA1 HIS 74 HD2 0.04 0.02 0.01 -0.04 6.97 6.99 3hgyA1 HIS 74 HE1 0.08 -0.01 -0.01 -0.04 7.75 7.77 3hgyA1 LEU 75 H 0.24 0.49 -0.13 -0.55 8.37 8.42 3hgyA1 LEU 75 HA 0.14 -0.03 0.38 -0.75 4.35 4.08 3hgyA1 LEU 75 HB2 0.16 0.27 0.24 -0.04 1.64 2.27 3hgyA1 LEU 75 HB3 0.13 0.10 0.11 -0.04 1.64 1.95 3hgyA1 LEU 75 HG 0.08 -0.05 0.06 -0.04 1.64 1.68 3hgyA1 LEU 75 HD13 0.15 -0.01 -0.01 -0.04 0.93 1.02 3hgyA1 LEU 75 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 3hgyA1 ILE 76 H 0.12 0.60 -0.13 -0.55 8.25 8.29 3hgyA1 ILE 76 HA 0.02 0.05 0.53 -0.75 4.18 4.02 3hgyA1 ILE 76 HB 0.01 0.07 0.12 -0.04 1.89 2.05 3hgyA1 ILE 76 HG12 -0.14 -0.07 -0.08 -0.04 1.49 1.16 3hgyA1 ILE 76 HG13 0.00 0.01 -0.05 -0.04 1.21 1.14 3hgyA1 ILE 76 HG23 -0.11 -0.02 -0.05 -0.04 0.93 0.70 3hgyA1 ILE 76 HD13 0.07 -0.01 -0.12 -0.04 0.88 0.78 3hgyA1 TYR 77 H 0.14 0.69 0.01 -0.55 8.29 8.58 3hgyA1 TYR 77 HA 0.04 -0.01 0.57 -0.75 4.56 4.41 3hgyA1 TYR 77 HB2 -0.19 -0.01 0.10 -0.04 3.06 2.92 3hgyA1 TYR 77 HB3 0.03 0.10 0.19 -0.04 2.98 3.26 3hgyA1 TYR 77 HD2 0.03 0.01 -0.08 -0.04 7.15 7.06 3hgyA1 TYR 77 HE2 0.02 0.00 -0.04 -0.04 6.85 6.78 3hgyA1 SER 78 H 0.28 0.75 0.03 -0.55 8.46 8.98 3hgyA1 SER 78 HA 0.12 -0.02 0.37 -0.75 4.49 4.21 3hgyA1 SER 78 HB2 0.28 0.00 0.09 -0.04 3.95 4.28 3hgyA1 SER 78 HB3 0.15 0.12 0.10 -0.04 3.93 4.26 3hgyA1 LYS 79 H 0.07 0.38 -0.28 -0.55 8.42 8.04 3hgyA1 LYS 79 HA 0.02 0.03 0.39 -0.75 4.32 4.01 3hgyA1 LYS 79 HB2 0.03 0.10 0.16 -0.04 1.87 2.11 3hgyA1 LYS 79 HB3 0.01 0.00 -0.03 -0.04 1.79 1.74 3hgyA1 LYS 79 HG2 0.03 -0.02 0.04 -0.04 1.46 1.47 3hgyA1 LYS 79 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 3hgyA1 LYS 79 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 3hgyA1 LYS 79 HD3 0.01 0.03 0.10 -0.04 1.68 1.79 3hgyA1 LYS 79 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 3hgyA1 LYS 79 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 3hgyA1 THR 80 H 0.00 0.34 -0.36 -0.55 8.28 7.71 3hgyA1 THR 80 HA -0.04 0.06 0.48 -0.75 4.39 4.13 3hgyA1 THR 80 HB -0.02 -0.08 -0.07 -0.04 4.32 4.11 3hgyA1 THR 80 HG23 0.10 0.00 -0.02 -0.04 1.22 1.27 3hgyA1 GLN 81 H -0.16 0.57 0.03 -0.55 8.47 8.36 3hgyA1 GLN 81 HA -0.00 -0.01 0.35 -0.75 4.36 3.95 3hgyA1 GLN 81 HB2 -0.10 -0.07 0.08 -0.04 2.15 2.02 3hgyA1 GLN 81 HB3 -0.43 0.00 0.09 -0.04 2.02 1.64 3hgyA1 GLN 81 HG2 -0.14 0.20 0.08 -0.04 2.40 2.49 3hgyA1 GLN 81 HG3 -0.04 0.00 -0.24 -0.04 2.39 2.08 3hgyA1 GLN 81 HE21 0.16 -0.03 -0.04 -0.04 6.97 7.02 3hgyA1 GLN 81 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 3hgyA1 GLU 82 H -0.03 0.30 -0.67 -0.55 8.60 7.66 3hgyA1 GLU 82 HA 0.00 -0.01 0.50 -0.75 4.29 4.03 3hgyA1 GLU 82 HB2 0.00 0.18 0.16 -0.04 2.09 2.39 3hgyA1 GLU 82 HB3 0.01 -0.09 0.11 -0.04 1.99 1.98 3hgyA1 GLU 82 HG2 0.02 1.14 0.23 -0.04 2.34 3.68 3hgyA1 GLU 82 HG3 0.02 -0.13 -0.03 -0.04 2.34 2.16 3hgyA1 ILE 83 H -0.00 0.35 -0.05 -0.55 8.25 7.99 3hgyA1 ILE 83 HA -0.01 0.20 0.66 -0.75 4.18 4.28 3hgyA1 ILE 83 HB -0.02 -0.27 -0.00 -0.04 1.89 1.56 3hgyA1 ILE 83 HG12 -0.03 0.45 -0.13 -0.04 1.49 1.75 3hgyA1 ILE 83 HG13 0.00 -0.07 -0.01 -0.04 1.21 1.09 3hgyA1 ILE 83 HG23 -0.04 0.04 -0.11 -0.04 0.93 0.78 3hgyA1 ILE 83 HD13 -0.02 -0.07 -0.24 -0.04 0.88 0.50 3hgyA1 LYS 84 H 0.01 0.22 0.14 -0.55 8.42 8.24 3hgyA1 LYS 84 HA 0.01 0.04 0.38 -0.75 4.32 4.00 3hgyA1 LYS 84 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 3hgyA1 LYS 84 HB3 0.00 0.26 0.22 -0.04 1.79 2.24 3hgyA1 LYS 84 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 3hgyA1 LYS 84 HG3 0.01 0.02 0.02 -0.04 1.46 1.46 3hgyA1 LYS 84 HD2 0.01 -0.01 0.07 -0.04 1.69 1.72 3hgyA1 LYS 84 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 3hgyA1 LYS 84 HE2 0.01 -0.03 0.06 -0.04 2.99 2.98 3hgyA1 LYS 84 HE3 0.01 0.00 0.10 -0.04 2.99 3.06 3hgyA1 ASN 85 H -0.00 -0.05 -0.97 -0.55 8.53 6.96 3hgyA1 ASN 85 HA -0.00 0.10 0.42 -0.75 4.76 4.53 3hgyA1 ASN 85 HB2 -0.02 -0.03 0.15 -0.04 2.88 2.94 3hgyA1 ASN 85 HB3 -0.01 -0.16 0.19 -0.04 2.79 2.76 3hgyA1 ASN 85 HD21 -0.01 0.07 0.07 -0.04 7.03 7.12 3hgyA1 ASN 85 HD22 -0.02 -0.06 0.05 -0.04 7.74 7.67 3hgyA1 GLY 86 H 0.00 0.28 0.08 -0.55 8.43 8.24 3hgyA1 GLY 86 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 3hgyA1 GLY 86 HA3 -0.04 0.11 0.19 -0.51 4.01 3.76 3hgyA1 THR 87 H -0.03 0.12 0.13 -0.55 8.28 7.95 3hgyA1 THR 87 HA -0.03 0.16 0.54 -0.75 4.39 4.31 3hgyA1 THR 87 HB -0.02 0.01 0.16 -0.04 4.32 4.44 3hgyA1 THR 87 HG23 -0.01 0.05 0.08 -0.04 1.22 1.30 3hgyA1 LEU 88 H -0.04 0.22 0.20 -0.55 8.37 8.20 3hgyA1 LEU 88 HA -0.15 0.12 0.42 -0.75 4.35 3.99 3hgyA1 LEU 88 HB2 -0.03 0.06 0.17 -0.04 1.64 1.80 3hgyA1 LEU 88 HB3 -0.03 -0.01 0.11 -0.04 1.64 1.66 3hgyA1 LEU 88 HG -0.04 -0.01 -0.06 -0.04 1.64 1.48 3hgyA1 LEU 88 HD13 -0.21 0.01 -0.01 -0.04 0.93 0.68 3hgyA1 LEU 88 HD23 0.09 0.02 -0.00 -0.04 0.89 0.95 3hgyA1 LYS 89 H -0.04 0.05 -0.29 -0.55 8.42 7.58 3hgyA1 LYS 89 HA -0.03 0.11 0.33 -0.75 4.32 3.98 3hgyA1 LYS 89 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.89 3hgyA1 LYS 89 HB3 -0.02 -0.03 0.04 -0.04 1.79 1.75 3hgyA1 LYS 89 HG2 0.01 0.01 -0.00 -0.04 1.46 1.43 3hgyA1 LYS 89 HG3 0.00 0.05 0.00 -0.04 1.46 1.47 3hgyA1 LYS 89 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 3hgyA1 LYS 89 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.56 3hgyA1 LYS 89 HE2 0.01 -0.03 -0.11 -0.04 2.99 2.82 3hgyA1 LYS 89 HE3 0.02 0.04 -0.05 -0.04 2.99 2.95 3hgyA1 GLU 90 H -0.04 0.04 -0.13 -0.55 8.60 7.92 3hgyA1 GLU 90 HA -0.03 0.05 0.42 -0.75 4.29 3.97 3hgyA1 GLU 90 HB2 -0.06 0.08 0.00 -0.04 2.09 2.07 3hgyA1 GLU 90 HB3 -0.04 0.07 0.04 -0.04 1.99 2.03 3hgyA1 GLU 90 HG2 -0.02 0.06 0.06 -0.04 2.34 2.40 3hgyA1 GLU 90 HG3 -0.03 -0.13 0.12 -0.04 2.34 2.26 3hgyA1 ILE 91 H -0.14 0.40 -0.36 -0.55 8.25 7.60 3hgyA1 ILE 91 HA -0.22 0.11 0.37 -0.75 4.18 3.69 3hgyA1 ILE 91 HB -0.38 0.01 0.10 -0.04 1.89 1.58 3hgyA1 ILE 91 HG12 -0.33 0.02 -0.12 -0.04 1.49 1.02 3hgyA1 ILE 91 HG13 -0.19 0.12 -0.22 -0.04 1.21 0.89 3hgyA1 ILE 91 HG23 -1.03 0.00 -0.11 -0.04 0.93 -0.25 3hgyA1 ILE 91 HD13 -0.22 -0.00 -0.12 -0.04 0.88 0.49 3hgyA1 LEU 92 H -0.21 0.71 0.08 -0.55 8.37 8.40 3hgyA1 LEU 92 HA -0.25 -0.00 0.47 -0.75 4.35 3.81 3hgyA1 LEU 92 HB2 -0.17 0.20 0.17 -0.04 1.64 1.81 3hgyA1 LEU 92 HB3 -0.20 -0.02 -0.03 -0.04 1.64 1.35 3hgyA1 LEU 92 HG -1.43 -0.02 0.00 -0.04 1.64 0.15 3hgyA1 LEU 92 HD13 -0.46 -0.01 -0.01 -0.04 0.93 0.41 3hgyA1 LEU 92 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.81 3hgyA1 THR 93 H -0.00 0.51 -0.21 -0.55 8.28 8.03 3hgyA1 THR 93 HA 0.15 0.03 0.30 -0.75 4.39 4.12 3hgyA1 THR 93 HB 0.07 -0.06 0.02 -0.04 4.32 4.31 3hgyA1 THR 93 HG23 0.04 0.14 0.01 -0.04 1.22 1.37 3hgyA1 SER 94 H 0.01 0.48 -0.19 -0.55 8.46 8.21 3hgyA1 SER 94 HA 0.03 -0.01 0.42 -0.75 4.49 4.17 3hgyA1 SER 94 HB2 -0.03 0.29 0.25 -0.04 3.95 4.43 3hgyA1 SER 94 HB3 -0.02 0.01 0.07 -0.04 3.93 3.95 3hgyA1 PHE 95 H 0.15 0.64 -0.12 -0.55 8.34 8.45 3hgyA1 PHE 95 HA 0.04 0.03 0.53 -0.75 4.62 4.46 3hgyA1 PHE 95 HB2 -0.08 0.04 0.08 -0.04 3.15 3.14 3hgyA1 PHE 95 HB3 0.03 0.10 0.13 -0.04 3.06 3.27 3hgyA1 PHE 95 HD2 0.09 0.07 -0.16 -0.04 7.28 7.25 3hgyA1 PHE 95 HE2 -0.23 0.00 -0.05 -0.04 7.38 7.06 3hgyA1 PHE 95 HZ -0.00 -0.07 -0.15 -0.04 7.32 7.05 3hgyA1 GLY 96 H 0.33 0.70 -0.09 -0.55 8.43 8.82 3hgyA1 GLY 96 HA2 0.18 -0.03 0.40 -0.51 4.01 4.05 3hgyA1 GLY 96 HA3 0.20 0.05 0.36 -0.51 4.01 4.11 3hgyA1 LEU 97 H 0.08 0.73 -0.08 -0.55 8.37 8.56 3hgyA1 LEU 97 HA 0.05 -0.04 0.17 -0.75 4.35 3.78 3hgyA1 LEU 97 HB2 0.03 0.18 0.14 -0.04 1.64 1.94 3hgyA1 LEU 97 HB3 0.02 -0.07 -0.00 -0.04 1.64 1.55 3hgyA1 LEU 97 HG 0.06 0.12 0.13 -0.04 1.64 1.92 3hgyA1 LEU 97 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 3hgyA1 LEU 97 HD23 0.04 -0.03 -0.02 -0.04 0.89 0.84 3hgyA1 ALA 98 H -0.02 0.41 -0.27 -0.55 8.40 7.98 3hgyA1 ALA 98 HA -0.03 0.02 0.43 -0.75 4.34 4.01 3hgyA1 ALA 98 HB3 -0.07 0.02 0.09 -0.04 1.41 1.42 3hgyA1 PHE 99 H -0.06 0.67 0.02 -0.55 8.34 8.41 3hgyA1 PHE 99 HA -0.14 -0.04 0.44 -0.75 4.62 4.13 3hgyA1 PHE 99 HB2 -0.71 0.03 0.12 -0.04 3.15 2.54 3hgyA1 PHE 99 HB3 -0.16 0.13 0.21 -0.04 3.06 3.20 3hgyA1 PHE 99 HD2 0.01 0.02 -0.07 -0.04 7.28 7.19 3hgyA1 PHE 99 HE2 0.08 -0.01 -0.04 -0.04 7.38 7.37 3hgyA1 PHE 99 HZ -0.04 -0.03 -0.06 -0.04 7.32 7.14 3hgyA1 ILE 100 H 0.19 0.77 0.03 -0.55 8.25 8.69 3hgyA1 ILE 100 HA 0.12 0.01 0.31 -0.75 4.18 3.87 3hgyA1 ILE 100 HB 0.15 0.06 0.05 -0.04 1.89 2.11 3hgyA1 ILE 100 HG12 0.01 -0.08 -0.04 -0.04 1.49 1.34 3hgyA1 ILE 100 HG13 0.07 0.07 0.02 -0.04 1.21 1.33 3hgyA1 ILE 100 HG23 0.05 0.03 -0.20 -0.04 0.93 0.77 3hgyA1 ILE 100 HD13 0.07 -0.01 -0.00 -0.04 0.88 0.90 3hgyA1 GLU 101 H -0.02 0.40 -0.46 -0.55 8.60 7.98 3hgyA1 GLU 101 HA -0.03 -0.01 0.33 -0.75 4.29 3.83 3hgyA1 GLU 101 HB2 -0.02 0.25 0.18 -0.04 2.09 2.45 3hgyA1 GLU 101 HB3 -0.06 0.13 0.12 -0.04 1.99 2.14 3hgyA1 GLU 101 HG2 -0.04 -0.04 -0.08 -0.04 2.34 2.14 3hgyA1 GLU 101 HG3 -0.02 -0.07 0.04 -0.04 2.34 2.25 3hgyA1 ILE 102 H -0.20 0.46 -0.18 -0.55 8.25 7.78 3hgyA1 ILE 102 HA -0.28 0.01 0.47 -0.75 4.18 3.63 3hgyA1 ILE 102 HB -0.59 0.21 0.21 -0.04 1.89 1.68 3hgyA1 ILE 102 HG12 -0.68 -0.08 0.05 -0.04 1.49 0.73 3hgyA1 ILE 102 HG13 -0.25 0.02 0.04 -0.04 1.21 0.97 3hgyA1 ILE 102 HG23 -1.10 -0.04 -0.09 -0.04 0.93 -0.34 3hgyA1 ILE 102 HD13 -0.23 -0.00 -0.01 -0.04 0.88 0.59 3hgyA1 PHE 103 H -0.14 0.39 -0.26 -0.55 8.34 7.77 3hgyA1 PHE 103 HA -0.12 0.01 0.51 -0.75 4.62 4.26 3hgyA1 PHE 103 HB2 -0.19 0.11 0.08 -0.04 3.15 3.11 3hgyA1 PHE 103 HB3 -0.07 -0.05 0.13 -0.04 3.06 3.02 3hgyA1 PHE 103 HD2 -0.63 0.12 -0.04 -0.04 7.28 6.70 3hgyA1 PHE 103 HE2 -1.11 -0.04 -0.03 -0.04 7.38 6.17 3hgyA1 PHE 103 HZ -0.21 -0.06 -0.03 -0.04 7.32 6.98 3hgyA1 ASN 104 H -0.04 0.33 -0.64 -0.55 8.53 7.64 3hgyA1 ASN 104 HA 0.03 0.12 0.82 -0.75 4.76 4.97 3hgyA1 ASN 104 HB2 -0.02 0.11 0.13 -0.04 2.88 3.07 3hgyA1 ASN 104 HB3 -0.02 -0.00 0.24 -0.04 2.79 2.96 3hgyA1 ASN 104 HD21 -0.03 -0.07 -0.05 -0.04 7.03 6.84 3hgyA1 ASN 104 HD22 0.01 0.62 0.02 -0.04 7.74 8.35 3hgyA1 GLN 105 H -0.03 0.24 -0.31 -0.55 8.47 7.81 3hgyA1 GLN 105 HA -0.03 0.26 0.97 -0.75 4.36 4.81 3hgyA1 GLN 105 HB2 -0.05 -0.05 0.17 -0.04 2.15 2.19 3hgyA1 GLN 105 HB3 -0.02 -0.11 0.12 -0.04 2.02 1.96 3hgyA1 GLN 105 HG2 -0.09 0.21 0.04 -0.04 2.40 2.52 3hgyA1 GLN 105 HG3 -0.03 -0.07 0.05 -0.04 2.39 2.30 3hgyA1 GLN 105 HE21 -0.03 -0.09 -0.00 -0.04 6.97 6.80 3hgyA1 GLN 105 HE22 -0.05 0.36 -0.03 -0.04 7.69 7.92 3hgyA1 PRO 106 HA -0.05 0.11 0.41 -0.51 4.44 4.39 3hgyA1 PRO 106 HB2 -0.06 0.01 -0.01 -0.04 2.28 2.17 3hgyA1 PRO 106 HB3 -0.06 0.08 0.10 -0.04 2.02 2.10 3hgyA1 PRO 106 HG2 -0.03 0.05 0.10 -0.04 2.03 2.10 3hgyA1 PRO 106 HG3 -0.03 0.08 0.10 -0.04 2.03 2.13 3hgyA1 PRO 106 HD2 -0.03 0.07 0.24 -0.04 3.68 3.92 3hgyA1 PRO 106 HD3 -0.03 0.24 0.22 -0.04 3.65 4.04 3hgyA1 GLU 107 H -0.06 0.10 -0.36 -0.55 8.60 7.74 3hgyA1 GLU 107 HA -0.30 0.06 0.50 -0.75 4.29 3.79 3hgyA1 GLU 107 HB2 0.02 0.02 0.05 -0.04 2.09 2.15 3hgyA1 GLU 107 HB3 -0.00 0.01 -0.02 -0.04 1.99 1.93 3hgyA1 GLU 107 HG2 0.04 0.04 0.01 -0.04 2.34 2.38 3hgyA1 GLU 107 HG3 -0.09 0.02 0.01 -0.04 2.34 2.24 3hgyA1 ALA 108 H -0.01 0.22 -0.05 -0.55 8.40 8.01 3hgyA1 ALA 108 HA 0.18 -0.03 0.45 -0.75 4.34 4.18 3hgyA1 ALA 108 HB3 0.02 0.07 0.09 -0.04 1.41 1.55 3hgyA1 VAL 109 H -0.01 0.30 -0.33 -0.55 8.24 7.65 3hgyA1 VAL 109 HA -0.06 0.06 0.58 -0.75 4.13 3.96 3hgyA1 VAL 109 HB -0.08 0.06 0.10 -0.04 2.12 2.16 3hgyA1 VAL 109 HG13 -0.14 -0.00 -0.17 -0.04 0.97 0.62 3hgyA1 VAL 109 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.88 3hgyA1 ALA 110 H -0.15 0.54 0.05 -0.55 8.40 8.29 3hgyA1 ALA 110 HA -0.14 0.04 0.35 -0.75 4.34 3.84 3hgyA1 ALA 110 HB3 -0.29 0.02 0.13 -0.04 1.41 1.23 3hgyA1 PHE 111 H -0.31 0.56 -0.07 -0.55 8.34 7.97 3hgyA1 PHE 111 HA 0.03 0.01 0.52 -0.75 4.62 4.43 3hgyA1 PHE 111 HB2 0.08 0.09 0.02 -0.04 3.15 3.30 3hgyA1 PHE 111 HB3 0.13 -0.07 0.01 -0.04 3.06 3.09 3hgyA1 PHE 111 HD2 0.15 -0.01 -0.07 -0.04 7.28 7.30 3hgyA1 PHE 111 HE2 0.07 -0.02 -0.06 -0.04 7.38 7.33 3hgyA1 PHE 111 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.25 3hgyA1 GLY 112 H 0.13 0.42 -0.32 -0.55 8.43 8.12 3hgyA1 GLY 112 HA2 0.16 -0.08 0.48 -0.51 4.01 4.06 3hgyA1 GLY 112 HA3 -0.05 0.15 0.35 -0.51 4.01 3.95 3hgyA1 LYS 113 H -0.13 0.58 -0.19 -0.55 8.42 8.12 3hgyA1 LYS 113 HA -0.23 0.01 0.37 -0.75 4.32 3.71 3hgyA1 LYS 113 HB2 -0.13 0.19 0.19 -0.04 1.87 2.08 3hgyA1 LYS 113 HB3 -0.12 -0.09 -0.02 -0.04 1.79 1.52 3hgyA1 LYS 113 HG2 -0.15 0.01 0.07 -0.04 1.46 1.34 3hgyA1 LYS 113 HG3 -0.19 0.04 0.07 -0.04 1.46 1.33 3hgyA1 LYS 113 HD2 -0.11 -0.04 0.01 -0.04 1.69 1.51 3hgyA1 LYS 113 HD3 -0.09 -0.08 0.03 -0.04 1.68 1.50 3hgyA1 LYS 113 HE2 -0.12 0.05 0.05 -0.04 2.99 2.92 3hgyA1 LYS 113 HE3 -0.08 -0.07 0.01 -0.04 2.99 2.80 3hgyA1 ILE 114 H -0.15 0.32 -0.25 -0.55 8.25 7.62 3hgyA1 ILE 114 HA -0.41 0.01 0.52 -0.75 4.18 3.55 3hgyA1 ILE 114 HB -0.47 0.12 0.18 -0.04 1.89 1.67 3hgyA1 ILE 114 HG12 -0.42 -0.09 0.05 -0.04 1.49 0.99 3hgyA1 ILE 114 HG13 -0.20 0.27 0.11 -0.04 1.21 1.35 3hgyA1 ILE 114 HG23 -2.18 -0.03 -0.09 -0.04 0.93 -1.42 3hgyA1 ILE 114 HD13 -0.33 -0.02 0.00 -0.04 0.88 0.49 3hgyA1 ILE 115 H -0.06 0.61 -0.06 -0.55 8.25 8.19 3hgyA1 ILE 115 HA -0.02 -0.05 0.45 -0.75 4.18 3.80 3hgyA1 ILE 115 HB 0.22 0.15 0.20 -0.04 1.89 2.43 3hgyA1 ILE 115 HG12 0.23 -0.07 -0.01 -0.04 1.49 1.61 3hgyA1 ILE 115 HG13 0.14 -0.05 0.01 -0.04 1.21 1.26 3hgyA1 ILE 115 HG23 0.25 -0.02 -0.12 -0.04 0.93 1.01 3hgyA1 ILE 115 HD13 0.19 0.03 -0.10 -0.04 0.88 0.96 3hgyA1 TYR 116 H 0.39 0.57 0.02 -0.55 8.29 8.72 3hgyA1 TYR 116 HA -0.01 -0.02 0.38 -0.75 4.56 4.15 3hgyA1 TYR 116 HB2 -0.05 0.15 0.08 -0.04 3.06 3.20 3hgyA1 TYR 116 HB3 -0.04 -0.04 -0.02 -0.04 2.98 2.84 3hgyA1 TYR 116 HD2 -0.01 -0.04 0.03 -0.04 7.15 7.09 3hgyA1 TYR 116 HE2 -0.02 -0.03 0.01 -0.04 6.85 6.77 3hgyA1 SER 117 H 0.00 0.46 -0.41 -0.55 8.46 7.96 3hgyA1 SER 117 HA 0.04 0.05 0.49 -0.75 4.49 4.31 3hgyA1 SER 117 HB2 0.03 -0.10 0.15 -0.04 3.95 3.98 3hgyA1 SER 117 HB3 -0.01 0.09 0.14 -0.04 3.93 4.11 3hgyA1 GLN 118 H 0.01 0.58 -0.47 -0.55 8.47 8.05 3hgyA1 GLN 118 HA 0.07 0.02 0.54 -0.75 4.36 4.24 3hgyA1 GLN 118 HB2 0.06 0.32 0.15 -0.04 2.15 2.64 3hgyA1 GLN 118 HB3 0.12 -0.22 0.21 -0.04 2.02 2.10 3hgyA1 GLN 118 HG2 0.09 -0.10 0.03 -0.04 2.40 2.38 3hgyA1 GLN 118 HG3 -0.15 0.35 0.06 -0.04 2.39 2.60 3hgyA1 GLN 118 HE21 -0.42 -0.07 -0.06 -0.04 6.97 6.38 3hgyA1 GLN 118 HE22 -0.86 0.13 -0.12 -0.04 7.69 6.80 3hgyA1 VAL 119 H -0.04 0.37 -0.54 -0.55 8.24 7.48 3hgyA1 VAL 119 HA -0.09 0.02 0.31 -0.75 4.13 3.62 3hgyA1 VAL 119 HB -0.15 0.30 0.18 -0.04 2.12 2.41 3hgyA1 VAL 119 HG13 -0.64 -0.01 -0.07 -0.04 0.97 0.21 3hgyA1 VAL 119 HG23 -0.23 -0.02 0.06 -0.04 0.95 0.71 3hgyA1 TYR 120 H 0.03 0.10 -0.32 -0.55 8.29 7.56 3hgyA1 TYR 120 HA 0.02 0.24 0.82 -0.75 4.56 4.89 3hgyA1 TYR 120 HB2 0.02 0.02 0.03 -0.04 3.06 3.09 3hgyA1 TYR 120 HB3 0.02 -0.02 0.09 -0.04 2.98 3.03 3hgyA1 TYR 120 HD2 0.01 0.03 0.00 -0.04 7.15 7.15 3hgyA1 TYR 120 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 3hgyA1 ASP 121 H 0.10 0.23 -0.23 -0.55 8.40 7.95 3hgyA1 ASP 121 HA 0.10 -0.03 0.49 -0.75 4.63 4.44 3hgyA1 ASP 121 HB2 0.14 0.06 0.20 -0.04 2.71 3.06 3hgyA1 ASP 121 HB3 0.10 0.17 0.20 -0.04 2.70 3.12 3hgyA1 LYS 122 H 0.06 0.13 0.25 -0.55 8.42 8.30 3hgyA1 LYS 122 HA 0.03 0.24 0.63 -0.75 4.32 4.46 3hgyA1 LYS 122 HB2 0.04 0.07 0.17 -0.04 1.87 2.11 3hgyA1 LYS 122 HB3 0.02 -0.03 0.09 -0.04 1.79 1.84 3hgyA1 LYS 122 HG2 0.02 -0.02 0.19 -0.04 1.46 1.61 3hgyA1 LYS 122 HG3 0.03 0.06 0.09 -0.04 1.46 1.60 3hgyA1 LYS 122 HD2 0.02 0.02 0.05 -0.04 1.69 1.74 3hgyA1 LYS 122 HD3 0.02 -0.03 0.05 -0.04 1.68 1.68 3hgyA1 LYS 122 HE2 0.01 -0.01 0.03 -0.04 2.99 2.99 3hgyA1 LYS 122 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 3hgyA1 ASP 123 H -0.04 -0.03 -0.25 -0.55 8.40 7.52 3hgyA1 ASP 123 HA -0.12 0.31 0.86 -0.75 4.63 4.93 3hgyA1 ASP 123 HB2 -0.54 -0.10 0.04 -0.04 2.71 2.07 3hgyA1 ASP 123 HB3 -0.66 0.03 0.12 -0.04 2.70 2.15 3hgyA1 ARG 124 H -0.06 0.34 -0.22 -0.55 8.46 7.97 3hgyA1 ARG 124 HA -0.01 0.08 0.32 -0.75 4.34 3.97 3hgyA1 ARG 124 HB2 -0.05 0.18 -0.49 -0.04 1.90 1.50 3hgyA1 ARG 124 HB3 -0.01 -0.15 0.18 -0.04 1.80 1.78 3hgyA1 ARG 124 HG2 0.01 0.01 0.01 -0.04 1.67 1.65 3hgyA1 ARG 124 HG3 -0.01 0.09 -0.13 -0.04 1.67 1.58 3hgyA1 ARG 124 HD2 0.00 0.05 -0.04 -0.04 3.22 3.20 3hgyA1 ARG 124 HD3 -0.00 0.03 -0.08 -0.04 3.22 3.12 3hgyA1 HIS 125 H -0.23 0.03 -0.48 -0.55 8.41 7.19 3hgyA1 HIS 125 HA -0.01 0.15 0.40 -0.75 4.63 4.42 3hgyA1 HIS 125 HB2 0.17 -0.00 -0.01 -0.04 3.26 3.38 3hgyA1 HIS 125 HB3 0.01 0.03 -0.05 -0.04 3.20 3.15 3hgyA1 HIS 125 HD2 0.16 0.01 -0.00 -0.04 6.97 7.10 3hgyA1 HIS 125 HE1 0.09 0.06 0.00 -0.04 7.75 7.87 3hgyA1 LEU 126 H 0.08 0.08 -0.29 -0.55 8.37 7.70 3hgyA1 LEU 126 HA -0.34 0.10 0.38 -0.75 4.35 3.74 3hgyA1 LEU 126 HB2 0.30 0.02 0.03 -0.04 1.64 1.96 3hgyA1 LEU 126 HB3 0.13 0.02 0.02 -0.04 1.64 1.76 3hgyA1 LEU 126 HG 0.20 -0.00 -0.22 -0.04 1.64 1.57 3hgyA1 LEU 126 HD13 0.42 -0.00 -0.00 -0.04 0.93 1.31 3hgyA1 LEU 126 HD23 0.16 0.03 -0.08 -0.04 0.89 0.97 3hgyA1 ALA 127 H 0.05 0.09 -0.22 -0.55 8.40 7.76 3hgyA1 ALA 127 HA 0.09 0.07 0.45 -0.75 4.34 4.20 3hgyA1 ALA 127 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 3hgyA1 ASN 128 H 0.03 0.56 -0.02 -0.55 8.53 8.55 3hgyA1 ASN 128 HA 0.03 0.04 0.47 -0.75 4.76 4.55 3hgyA1 ASN 128 HB2 0.05 0.07 0.14 -0.04 2.88 3.10 3hgyA1 ASN 128 HB3 0.05 -0.01 -0.02 -0.04 2.79 2.77 3hgyA1 ASN 128 HD21 0.02 0.00 -0.03 -0.04 7.03 6.98 3hgyA1 ASN 128 HD22 0.06 -0.05 -0.02 -0.04 7.74 7.69 3hgyA1 TRP 129 H 0.09 0.46 -0.26 -0.55 7.97 7.71 3hgyA1 TRP 129 HA -0.06 0.02 0.23 -0.75 4.62 4.05 3hgyA1 TRP 129 HB2 -0.53 0.04 0.11 -0.04 3.23 2.81 3hgyA1 TRP 129 HB3 -0.35 0.06 0.13 -0.04 3.23 3.03 3hgyA1 TRP 129 HD1 0.04 -0.02 -0.04 -0.04 7.22 7.16 3hgyA1 TRP 129 HE1 0.08 0.02 -0.03 -0.04 10.20 10.24 3hgyA1 TRP 129 HE3 0.21 0.07 -0.17 -0.04 7.59 7.66 3hgyA1 TRP 129 HZ2 0.10 0.01 -0.25 -0.04 7.44 7.26 3hgyA1 TRP 129 HZ3 0.34 -0.00 -0.09 -0.04 7.13 7.34 3hgyA1 TRP 129 HH2 0.39 0.01 -0.09 -0.04 7.19 7.45 3hgyA1 ILE 130 H 0.25 0.57 -0.11 -0.55 8.25 8.41 3hgyA1 ILE 130 HA 0.09 0.01 0.36 -0.75 4.18 3.88 3hgyA1 ILE 130 HB 0.16 0.04 0.12 -0.04 1.89 2.18 3hgyA1 ILE 130 HG12 0.50 -0.05 -0.01 -0.04 1.49 1.89 3hgyA1 ILE 130 HG13 0.50 0.19 0.09 -0.04 1.21 1.94 3hgyA1 ILE 130 HG23 0.19 -0.02 -0.07 -0.04 0.93 0.99 3hgyA1 ILE 130 HD13 0.21 -0.02 -0.05 -0.04 0.88 0.97 3hgyA1 GLU 131 H 0.05 0.75 -0.09 -0.55 8.60 8.76 3hgyA1 GLU 131 HA 0.02 -0.01 0.46 -0.75 4.29 4.01 3hgyA1 GLU 131 HB2 0.03 0.02 0.11 -0.04 2.09 2.22 3hgyA1 GLU 131 HB3 0.01 0.07 0.09 -0.04 1.99 2.12 3hgyA1 GLU 131 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.28 3hgyA1 GLU 131 HG3 0.01 -0.04 0.11 -0.04 2.34 2.38 3hgyA1 ASN 132 H -0.11 0.44 -0.35 -0.55 8.53 7.96 3hgyA1 ASN 132 HA -0.10 0.13 0.81 -0.75 4.76 4.85 3hgyA1 ASN 132 HB2 -0.12 0.04 0.03 -0.04 2.88 2.79 3hgyA1 ASN 132 HB3 -0.10 -0.07 0.14 -0.04 2.79 2.72 3hgyA1 ASN 132 HD21 0.01 -0.08 -0.04 -0.04 7.03 6.88 3hgyA1 ASN 132 HD22 0.00 -0.05 -0.14 -0.04 7.74 7.51 3hgyA1 ASN 133 H -0.29 0.35 -0.28 -0.55 8.53 7.76 3hgyA1 ASN 133 HA -0.43 0.18 0.92 -0.75 4.76 4.68 3hgyA1 ASN 133 HB2 -1.19 0.14 0.03 -0.04 2.88 1.82 3hgyA1 ASN 133 HB3 -0.98 -0.12 0.13 -0.04 2.79 1.79 3hgyA1 ASN 133 HD21 -0.26 -0.04 -0.04 -0.04 7.03 6.65 3hgyA1 ASN 133 HD22 -0.38 -0.06 0.06 -0.04 7.74 7.32 3hgyA1 GLN 134 H -0.17 0.27 -0.02 -0.55 8.47 8.01 3hgyA1 GLN 134 HA 0.10 0.04 0.41 -0.75 4.36 4.15 3hgyA1 GLN 134 HB2 -0.04 0.00 0.07 -0.04 2.15 2.13 3hgyA1 GLN 134 HB3 0.06 -0.02 0.02 -0.04 2.02 2.04 3hgyA1 GLN 134 HG2 0.04 0.14 0.12 -0.04 2.40 2.67 3hgyA1 GLN 134 HG3 0.07 0.00 0.05 -0.04 2.39 2.48 3hgyA1 GLN 134 HE21 0.27 -0.03 0.00 -0.04 6.97 7.18 3hgyA1 GLN 134 HE22 0.23 -0.00 0.01 -0.04 7.69 7.89 3hgyA1 GLN 135 H -0.24 0.12 -0.37 -0.55 8.47 7.44 3hgyA1 GLN 135 HA -0.18 0.05 0.34 -0.75 4.36 3.82 3hgyA1 GLN 135 HB2 -0.18 0.01 0.06 -0.04 2.15 2.00 3hgyA1 GLN 135 HB3 -0.15 -0.01 0.04 -0.04 2.02 1.85 3hgyA1 GLN 135 HG2 -0.29 0.06 -0.25 -0.04 2.40 1.88 3hgyA1 GLN 135 HG3 -0.20 0.00 -0.07 -0.04 2.39 2.08 3hgyA1 GLN 135 HE21 -0.23 0.62 0.21 -0.04 6.97 7.53 3hgyA1 GLN 135 HE22 -0.24 -0.06 0.03 -0.04 7.69 7.38 3hgyA1 ASN 136 H -0.60 0.71 -0.43 -0.55 8.53 7.67 3hgyA1 ASN 136 HA -0.45 0.14 0.55 -0.75 4.76 4.26 3hgyA1 ASN 136 HB2 -0.66 0.10 0.06 -0.04 2.88 2.34 3hgyA1 ASN 136 HB3 -0.30 -0.05 0.08 -0.04 2.79 2.48 3hgyA1 ASN 136 HD21 -0.27 0.00 -0.11 -0.04 7.03 6.61 3hgyA1 ASN 136 HD22 -0.38 0.10 -0.39 -0.04 7.74 7.03 3hgyA1 PHE 137 H -0.27 0.36 -0.14 -0.55 8.34 7.74 3hgyA1 PHE 137 HA 0.25 0.18 0.84 -0.75 4.62 5.13 3hgyA1 PHE 137 HB2 -0.00 0.07 0.12 -0.04 3.15 3.30 3hgyA1 PHE 137 HB3 0.28 -0.11 0.10 -0.04 3.06 3.29 3hgyA1 PHE 137 HD2 0.15 0.01 0.00 -0.04 7.28 7.41 3hgyA1 PHE 137 HE2 0.09 0.02 -0.10 -0.04 7.38 7.34 3hgyA1 PHE 137 HZ -0.36 -0.01 -0.10 -0.04 7.32 6.81 3hgyA1 SER 138 H 0.54 0.21 0.18 -0.55 8.46 8.84 3hgyA1 SER 138 HA 0.17 0.11 0.24 -0.75 4.49 4.26 3hgyA1 SER 138 HB2 0.51 0.02 0.02 -0.04 3.95 4.46 3hgyA1 SER 138 HB3 0.29 0.08 0.07 -0.04 3.93 4.32 3hgyA1 TYR 139 H 0.47 0.04 -0.57 -0.55 8.29 7.68 3hgyA1 TYR 139 HA 0.15 0.07 0.39 -0.75 4.56 4.42 3hgyA1 TYR 139 HB2 0.12 0.01 -0.04 -0.04 3.06 3.11 3hgyA1 TYR 139 HB3 0.21 -0.01 0.02 -0.04 2.98 3.15 3hgyA1 TYR 139 HD2 0.16 -0.06 -0.17 -0.04 7.15 7.04 3hgyA1 TYR 139 HE2 0.15 -0.01 -0.02 -0.04 6.85 6.92 3hgyA1 ASN 140 H -0.01 0.52 -0.22 -0.55 8.53 8.27 3hgyA1 ASN 140 HA 0.07 -0.02 0.31 -0.75 4.76 4.36 3hgyA1 ASN 140 HB2 0.20 0.15 0.06 -0.04 2.88 3.25 3hgyA1 ASN 140 HB3 0.06 -0.02 -0.01 -0.04 2.79 2.79 3hgyA1 ASN 140 HD21 -0.27 0.35 0.17 -0.04 7.03 7.24 3hgyA1 ASN 140 HD22 -0.04 0.18 -0.07 -0.04 7.74 7.78 3hgyA1 ILE 141 H 0.12 0.24 -0.30 -0.55 8.25 7.76 3hgyA1 ILE 141 HA 0.12 0.05 0.35 -0.75 4.18 3.93 3hgyA1 ILE 141 HB 0.19 0.12 0.11 -0.04 1.89 2.27 3hgyA1 ILE 141 HG12 -0.00 -0.00 0.01 -0.04 1.49 1.46 3hgyA1 ILE 141 HG13 -0.41 -0.03 0.02 -0.04 1.21 0.75 3hgyA1 ILE 141 HG23 0.29 0.00 -0.15 -0.04 0.93 1.04 3hgyA1 ILE 141 HD13 -0.40 0.02 -0.04 -0.04 0.88 0.41 3hgyA1 LEU 142 H -0.03 0.29 -0.15 -0.55 8.37 7.94 3hgyA1 LEU 142 HA -0.11 0.04 0.46 -0.75 4.35 3.99 3hgyA1 LEU 142 HB2 -0.21 0.10 0.19 -0.04 1.64 1.68 3hgyA1 LEU 142 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.53 3hgyA1 LEU 142 HG -1.63 0.02 0.00 -0.04 1.64 -0.01 3hgyA1 LEU 142 HD13 -0.31 0.01 -0.00 -0.04 0.93 0.58 3hgyA1 LEU 142 HD23 -0.59 -0.01 -0.03 -0.04 0.89 0.23 3hgyA1 MET 143 H 0.19 0.52 0.03 -0.55 8.47 8.66 3hgyA1 MET 143 HA 0.33 0.02 0.39 -0.75 4.52 4.51 3hgyA1 MET 143 HB2 0.31 0.07 0.04 -0.04 2.15 2.53 3hgyA1 MET 143 HB3 0.16 0.16 -0.01 -0.04 2.03 2.30 3hgyA1 MET 143 HG2 0.15 -0.01 -0.10 -0.04 2.63 2.63 3hgyA1 MET 143 HG3 0.20 -0.06 -0.40 -0.04 2.56 2.26 3hgyA1 MET 143 HE3 0.08 0.02 -0.06 -0.04 2.10 2.10 3hgyA1 GLY 144 H 0.08 0.43 -0.63 -0.55 8.43 7.77 3hgyA1 GLY 144 HA2 -0.00 -0.01 0.43 -0.51 4.01 3.91 3hgyA1 GLY 144 HA3 -0.07 0.09 0.28 -0.51 4.01 3.80 3hgyA1 PHE 145 H 0.09 0.41 0.04 -0.55 8.34 8.33 3hgyA1 PHE 145 HA -0.08 0.06 0.51 -0.75 4.62 4.35 3hgyA1 PHE 145 HB2 -0.38 0.09 0.15 -0.04 3.15 2.97 3hgyA1 PHE 145 HB3 -0.27 -0.08 -0.01 -0.04 3.06 2.67 3hgyA1 PHE 145 HD2 -0.13 0.07 -0.00 -0.04 7.28 7.17 3hgyA1 PHE 145 HE2 -0.08 -0.01 -0.09 -0.04 7.38 7.16 3hgyA1 PHE 145 HZ -0.13 -0.01 -0.16 -0.04 7.32 6.98 3hgyA1 PHE 146 H 0.07 0.44 -0.18 -0.55 8.34 8.12 3hgyA1 PHE 146 HA 0.05 -0.03 0.33 -0.75 4.62 4.21 3hgyA1 PHE 146 HB2 0.04 0.08 0.15 -0.04 3.15 3.38 3hgyA1 PHE 146 HB3 0.02 0.17 -0.04 -0.04 3.06 3.18 3hgyA1 PHE 146 HD2 0.03 -0.01 -0.10 -0.04 7.28 7.16 3hgyA1 PHE 146 HE2 0.01 -0.03 -0.16 -0.04 7.38 7.16 3hgyA1 PHE 146 HZ 0.21 0.01 -0.10 -0.04 7.32 7.39 3hgyA1 LYS 147 H 0.15 0.33 -0.16 -0.55 8.42 8.18 3hgyA1 LYS 147 HA 0.08 -0.02 0.36 -0.75 4.32 3.98 3hgyA1 LYS 147 HB2 0.03 0.10 0.10 -0.04 1.87 2.06 3hgyA1 LYS 147 HB3 0.03 -0.05 0.06 -0.04 1.79 1.79 3hgyA1 LYS 147 HG2 0.06 0.01 0.15 -0.04 1.46 1.64 3hgyA1 LYS 147 HG3 0.09 0.33 0.20 -0.04 1.46 2.04 3hgyA1 LYS 147 HD2 0.04 0.00 0.02 -0.04 1.69 1.71 3hgyA1 LYS 147 HD3 0.03 -0.03 0.04 -0.04 1.68 1.67 3hgyA1 LYS 147 HE2 0.06 -0.06 0.03 -0.04 2.99 2.97 3hgyA1 LYS 147 HE3 0.03 -0.05 0.01 -0.04 2.99 2.95 3hgyA1 GLN 148 H 0.04 0.20 -0.45 -0.55 8.47 7.71 3hgyA1 GLN 148 HA 0.01 0.01 0.32 -0.75 4.36 3.95 3hgyA1 GLN 148 HB2 0.01 0.07 0.08 -0.04 2.15 2.27 3hgyA1 GLN 148 HB3 -0.01 -0.08 0.05 -0.04 2.02 1.94 3hgyA1 GLN 148 HG2 -0.03 -0.08 -0.01 -0.04 2.40 2.24 3hgyA1 GLN 148 HG3 -0.06 0.43 0.18 -0.04 2.39 2.89 3hgyA1 GLN 148 HE21 -0.08 -0.04 -0.01 -0.04 6.97 6.79 3hgyA1 GLN 148 HE22 -0.05 -0.02 -0.01 -0.04 7.69 7.58 3hgyA1 GLN 149 H 0.07 0.34 -0.15 -0.55 8.47 8.19 3hgyA1 GLN 149 HA 0.04 -0.07 0.47 -0.75 4.36 4.05 3hgyA1 GLN 149 HB2 0.12 0.18 0.07 -0.04 2.15 2.48 3hgyA1 GLN 149 HB3 0.07 -0.10 -0.06 -0.04 2.02 1.89 3hgyA1 GLN 149 HG2 0.07 0.29 0.11 -0.04 2.40 2.83 3hgyA1 GLN 149 HG3 0.11 -0.10 0.02 -0.04 2.39 2.38 3hgyA1 GLN 149 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 3hgyA1 GLN 149 HE22 0.04 0.09 -0.01 -0.04 7.69 7.77 3hgyA1 ASN 150 H 0.03 0.07 0.16 -0.55 8.53 8.25 3hgyA1 ASN 150 HA 0.03 0.15 0.60 -0.75 4.76 4.78 3hgyA1 ASN 150 HB2 0.02 0.02 0.21 -0.04 2.88 3.09 3hgyA1 ASN 150 HB3 0.02 -0.05 0.26 -0.04 2.79 2.97 3hgyA1 ASN 150 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 3hgyA1 ASN 150 HD22 0.01 -0.03 0.05 -0.04 7.74 7.73 3hgyA1 ASN 151 H 0.04 0.60 0.19 -0.55 8.53 8.81 3hgyA1 ASN 151 HA 0.03 0.05 0.56 -0.75 4.76 4.64 3hgyA1 ASN 151 HB2 0.05 0.17 -0.24 -0.04 2.88 2.81 3hgyA1 ASN 151 HB3 0.07 0.03 -0.11 -0.04 2.79 2.73 3hgyA1 ASN 151 HD21 0.04 0.01 0.09 -0.04 7.03 7.14 3hgyA1 ASN 151 HD22 0.03 -0.03 0.23 -0.04 7.74 7.94 3hgyA1 SER 152 H 0.04 0.18 0.14 -0.55 8.46 8.27 3hgyA1 SER 152 HA 0.03 0.15 0.50 -0.75 4.49 4.43 3hgyA1 SER 152 HB2 0.03 0.04 0.16 -0.04 3.95 4.13 3hgyA1 SER 152 HB3 0.05 -0.03 0.13 -0.04 3.93 4.05 3hgyA1 TYR 153 H 0.15 0.09 -0.03 -0.55 8.29 7.95 3hgyA1 TYR 153 HA -0.04 0.10 0.37 -0.75 4.56 4.23 3hgyA1 TYR 153 HB2 -0.04 0.02 0.10 -0.04 3.06 3.10 3hgyA1 TYR 153 HB3 -0.05 -0.04 0.09 -0.04 2.98 2.95 3hgyA1 TYR 153 HD2 -0.08 -0.01 -0.06 -0.04 7.15 6.96 3hgyA1 TYR 153 HE2 -0.11 0.04 -0.04 -0.04 6.85 6.70 3hgyA1 MET 154 H 0.13 0.07 -0.16 -0.55 8.47 7.96 3hgyA1 MET 154 HA -0.15 0.03 0.25 -0.75 4.52 3.89 3hgyA1 MET 154 HB2 0.11 0.04 -0.02 -0.04 2.15 2.24 3hgyA1 MET 154 HB3 0.20 0.12 -0.06 -0.04 2.03 2.25 3hgyA1 MET 154 HG2 0.04 0.01 -0.02 -0.04 2.63 2.62 3hgyA1 MET 154 HG3 0.12 -0.08 -0.01 -0.04 2.56 2.55 3hgyA1 MET 154 HE3 0.05 -0.00 -0.01 -0.04 2.10 2.10 3hgyA1 LYS 155 H 0.04 0.27 -0.41 -0.55 8.42 7.76 3hgyA1 LYS 155 HA 0.05 0.03 0.42 -0.75 4.32 4.06 3hgyA1 LYS 155 HB2 0.04 0.25 0.21 -0.04 1.87 2.32 3hgyA1 LYS 155 HB3 0.02 -0.02 0.15 -0.04 1.79 1.90 3hgyA1 LYS 155 HG2 0.02 -0.10 0.01 -0.04 1.46 1.35 3hgyA1 LYS 155 HG3 0.03 0.12 0.18 -0.04 1.46 1.75 3hgyA1 LYS 155 HD2 0.02 0.04 0.05 -0.04 1.69 1.75 3hgyA1 LYS 155 HD3 0.01 -0.07 0.00 -0.04 1.68 1.58 3hgyA1 LYS 155 HE2 0.01 -0.06 0.00 -0.04 2.99 2.91 3hgyA1 LYS 155 HE3 0.01 -0.06 0.01 -0.04 2.99 2.91 3hgyA1 LYS 156 H -0.02 0.50 -0.02 -0.55 8.42 8.33 3hgyA1 LYS 156 HA -0.03 0.03 0.43 -0.75 4.32 4.00 3hgyA1 LYS 156 HB2 -0.06 0.02 0.19 -0.04 1.87 1.97 3hgyA1 LYS 156 HB3 -0.06 -0.07 0.04 -0.04 1.79 1.67 3hgyA1 LYS 156 HG2 0.00 0.17 0.15 -0.04 1.46 1.74 3hgyA1 LYS 156 HG3 0.00 -0.08 0.02 -0.04 1.46 1.36 3hgyA1 LYS 156 HD2 -0.01 -0.03 0.05 -0.04 1.69 1.66 3hgyA1 LYS 156 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 3hgyA1 LYS 156 HE2 0.01 -0.00 0.03 -0.04 2.99 2.98 3hgyA1 LYS 156 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 3hgyA1 ASN 157 H -0.20 0.62 -0.21 -0.55 8.53 8.19 3hgyA1 ASN 157 HA -0.14 0.15 0.84 -0.75 4.76 4.85 3hgyA1 ASN 157 HB2 -0.50 0.06 0.04 -0.04 2.88 2.43 3hgyA1 ASN 157 HB3 -0.30 -0.11 0.14 -0.04 2.79 2.48 3hgyA1 ASN 157 HD21 -0.16 -0.00 -0.11 -0.04 7.03 6.71 3hgyA1 ASN 157 HD22 -0.16 0.06 -0.20 -0.04 7.74 7.40 3hgyA1 ALA 158 H -0.06 0.42 -0.37 -0.55 8.40 7.84 3hgyA1 ALA 158 HA -0.16 0.05 0.26 -0.75 4.34 3.74 3hgyA1 ALA 158 HB3 0.10 0.07 0.19 -0.04 1.41 1.72 3hgyA1 GLU 159 H 0.01 0.19 -0.09 -0.55 8.60 8.17 3hgyA1 GLU 159 HA 0.12 0.06 0.48 -0.75 4.29 4.20 3hgyA1 GLU 159 HB2 0.11 0.05 0.08 -0.04 2.09 2.29 3hgyA1 GLU 159 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 3hgyA1 GLU 159 HG2 -0.08 -0.00 -0.38 -0.04 2.34 1.84 3hgyA1 GLU 159 HG3 0.08 -0.03 0.05 -0.04 2.34 2.40 3hgyA1 LYS 160 H -0.08 0.16 -0.24 -0.55 8.42 7.71 3hgyA1 LYS 160 HA -0.08 0.07 0.64 -0.75 4.32 4.19 3hgyA1 LYS 160 HB2 -0.08 -0.01 0.09 -0.04 1.87 1.83 3hgyA1 LYS 160 HB3 -0.12 0.09 0.08 -0.04 1.79 1.80 3hgyA1 LYS 160 HG2 -0.05 -0.02 -0.03 -0.04 1.46 1.31 3hgyA1 LYS 160 HG3 -0.06 -0.01 0.04 -0.04 1.46 1.39 3hgyA1 LYS 160 HD2 -0.06 0.01 0.00 -0.04 1.69 1.60 3hgyA1 LYS 160 HD3 -0.07 0.02 -0.03 -0.04 1.68 1.56 3hgyA1 LYS 160 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 3hgyA1 LYS 160 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.92 3hgyA1 LEU 161 H -0.19 0.68 -0.00 -0.55 8.37 8.31 3hgyA1 LEU 161 HA 0.03 0.03 0.44 -0.75 4.35 4.10 3hgyA1 LEU 161 HB2 -0.86 0.09 0.03 -0.04 1.64 0.86 3hgyA1 LEU 161 HB3 -0.25 -0.02 0.00 -0.04 1.64 1.33 3hgyA1 LEU 161 HG -0.35 0.09 0.02 -0.04 1.64 1.36 3hgyA1 LEU 161 HD13 -0.58 0.01 -0.10 -0.04 0.93 0.22 3hgyA1 LEU 161 HD23 -0.20 -0.00 -0.03 -0.04 0.89 0.61 3hgyA1 ALA 162 H 0.00 0.54 -0.21 -0.55 8.40 8.18 3hgyA1 ALA 162 HA 0.24 -0.00 0.38 -0.75 4.34 4.21 3hgyA1 ALA 162 HB3 0.19 0.05 0.13 -0.04 1.41 1.74 3hgyA1 VAL 163 H -0.08 0.46 -0.23 -0.55 8.24 7.84 3hgyA1 VAL 163 HA -0.12 -0.04 0.24 -0.75 4.13 3.45 3hgyA1 VAL 163 HB -0.15 0.12 0.21 -0.04 2.12 2.25 3hgyA1 VAL 163 HG13 -0.11 -0.02 -0.05 -0.04 0.97 0.75 3hgyA1 VAL 163 HG23 -0.58 -0.00 0.05 -0.04 0.95 0.37 3hgyA1 LEU 164 H 0.00 0.51 -0.25 -0.55 8.37 8.08 3hgyA1 LEU 164 HA 0.00 -0.01 0.39 -0.75 4.35 3.99 3hgyA1 LEU 164 HB2 0.05 0.04 0.09 -0.04 1.64 1.79 3hgyA1 LEU 164 HB3 0.18 0.05 0.19 -0.04 1.64 2.02 3hgyA1 LEU 164 HG 0.18 -0.01 -0.20 -0.04 1.64 1.57 3hgyA1 LEU 164 HD13 0.05 -0.02 0.00 -0.04 0.93 0.93 3hgyA1 LEU 164 HD23 0.22 -0.00 -0.03 -0.04 0.89 1.03 3hgyA1 PHE 165 H 0.06 0.71 0.02 -0.55 8.34 8.57 3hgyA1 PHE 165 HA -0.45 0.01 0.40 -0.75 4.62 3.83 3hgyA1 PHE 165 HB2 -1.42 0.01 0.11 -0.04 3.15 1.81 3hgyA1 PHE 165 HB3 -0.34 0.07 0.15 -0.04 3.06 2.90 3hgyA1 PHE 165 HD2 -0.71 0.01 -0.07 -0.04 7.28 6.46 3hgyA1 PHE 165 HE2 -0.02 -0.01 -0.11 -0.04 7.38 7.21 3hgyA1 PHE 165 HZ -0.01 0.03 -0.08 -0.04 7.32 7.22 3hgyA1 CYS 166 H -0.08 0.55 -0.15 -0.55 8.50 8.27 3hgyA1 CYS 166 HA -0.52 0.01 0.45 -0.75 4.58 3.78 3hgyA1 CYS 166 HB2 -0.07 0.12 0.10 -0.04 2.97 3.07 3hgyA1 CYS 166 HB3 -0.12 -0.06 -0.02 -0.04 2.97 2.72 3hgyA1 THR 167 H -0.08 0.53 -0.14 -0.55 8.28 8.05 3hgyA1 THR 167 HA -0.02 -0.06 0.43 -0.75 4.39 3.98 3hgyA1 THR 167 HB -0.03 0.13 0.22 -0.04 4.32 4.61 3hgyA1 THR 167 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 3hgyA1 MET 168 H -0.07 0.60 -0.00 -0.55 8.47 8.45 3hgyA1 MET 168 HA 0.05 0.03 0.47 -0.75 4.52 4.31 3hgyA1 MET 168 HB2 -0.17 0.16 0.11 -0.04 2.15 2.20 3hgyA1 MET 168 HB3 0.02 -0.06 0.02 -0.04 2.03 1.97 3hgyA1 MET 168 HG2 0.07 -0.06 0.03 -0.04 2.63 2.62 3hgyA1 MET 168 HG3 0.02 0.17 0.04 -0.04 2.56 2.74 3hgyA1 MET 168 HE3 0.15 0.02 -0.03 -0.04 2.10 2.20 3hgyA1 LEU 169 H -0.16 0.35 -0.34 -0.55 8.37 7.67 3hgyA1 LEU 169 HA 0.24 0.04 0.55 -0.75 4.35 4.43 3hgyA1 LEU 169 HB2 -0.14 0.18 0.20 -0.04 1.64 1.84 3hgyA1 LEU 169 HB3 0.16 -0.10 -0.05 -0.04 1.64 1.62 3hgyA1 LEU 169 HG -0.85 0.10 0.02 -0.04 1.64 0.88 3hgyA1 LEU 169 HD13 -0.37 -0.03 -0.03 -0.04 0.93 0.45 3hgyA1 LEU 169 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.81 3hgyA1 LYS 170 H 0.06 0.32 -0.05 -0.55 8.42 8.20 3hgyA1 LYS 170 HA 0.03 0.16 0.73 -0.75 4.32 4.48 3hgyA1 LYS 170 HB2 -0.51 -0.04 0.02 -0.04 1.87 1.29 3hgyA1 LYS 170 HB3 0.14 0.23 0.09 -0.04 1.79 2.21 3hgyA1 LYS 170 HG2 -0.13 -0.02 -0.09 -0.04 1.46 1.19 3hgyA1 LYS 170 HG3 -0.11 -0.00 -0.54 -0.04 1.46 0.76 3hgyA1 LYS 170 HD2 -0.53 -0.10 -0.03 -0.04 1.69 0.98 3hgyA1 LYS 170 HD3 -1.70 0.03 -0.03 -0.04 1.68 -0.06 3hgyA1 LYS 170 HE2 -0.15 -0.00 -0.08 -0.04 2.99 2.72 3hgyA1 LYS 170 HE3 -0.37 -0.02 -0.05 -0.04 2.99 2.50 3hgyA1 GLU 171 H 0.03 0.87 0.22 -0.55 8.60 9.17 3hgyA1 GLU 171 HA -0.01 -0.14 0.87 -0.75 4.29 4.26 3hgyA1 GLU 171 HB2 -0.04 0.15 0.10 -0.04 2.09 2.26 3hgyA1 GLU 171 HB3 -0.08 -0.03 0.07 -0.04 1.99 1.91 3hgyA1 GLU 171 HG2 -0.03 0.00 -0.06 -0.04 2.34 2.21 3hgyA1 GLU 171 HG3 -0.05 0.02 -0.00 -0.04 2.34 2.26 3hgyA1 PRO 172 HA -0.09 0.00 0.35 -0.51 4.44 4.19 3hgyA1 PRO 172 HB2 -0.11 -0.01 0.11 -0.04 2.28 2.24 3hgyA1 PRO 172 HB3 -0.13 0.05 0.07 -0.04 2.02 1.97 3hgyA1 PRO 172 HG2 -0.52 0.03 -0.09 -0.04 2.03 1.41 3hgyA1 PRO 172 HG3 -0.25 0.05 0.04 -0.04 2.03 1.83 3hgyA1 PRO 172 HD2 -1.14 0.13 0.17 -0.04 3.68 2.80 3hgyA1 PRO 172 HD3 -0.27 0.15 0.28 -0.04 3.65 3.77 3hgyA1 TYR 173 H -0.27 0.28 -0.15 -0.55 8.29 7.60 3hgyA1 TYR 173 HA -0.01 0.05 0.31 -0.75 4.56 4.16 3hgyA1 TYR 173 HB2 -0.05 0.16 0.05 -0.04 3.06 3.18 3hgyA1 TYR 173 HB3 -0.05 0.03 -0.01 -0.04 2.98 2.91 3hgyA1 TYR 173 HD2 -0.11 0.07 -0.22 -0.04 7.15 6.85 3hgyA1 TYR 173 HE2 -0.12 0.07 -0.07 -0.04 6.85 6.69 3hgyA1 HIS 174 H 0.19 0.42 0.10 -0.55 8.41 8.57 3hgyA1 HIS 174 HA 0.06 0.15 0.39 -0.75 4.63 4.47 3hgyA1 HIS 174 HB2 -0.04 0.12 0.14 -0.04 3.26 3.43 3hgyA1 HIS 174 HB3 -0.00 -0.08 0.09 -0.04 3.20 3.16 3hgyA1 HIS 174 HD2 0.20 0.11 -0.02 -0.04 6.97 7.22 3hgyA1 HIS 174 HE1 0.18 -0.04 -0.02 -0.04 7.75 7.83 3hgyA1 HIS 175 H 0.22 0.07 -0.15 -0.55 8.41 8.01 3hgyA1 HIS 175 HA 0.04 0.03 0.44 -0.75 4.63 4.37 3hgyA1 HIS 175 HB2 0.06 -0.06 0.09 -0.04 3.26 3.32 3hgyA1 HIS 175 HB3 -0.00 0.19 0.08 -0.04 3.20 3.42 3hgyA1 HIS 175 HD2 0.01 0.03 -0.05 -0.04 6.97 6.90 3hgyA1 HIS 175 HE1 -0.01 0.01 0.00 -0.04 7.75 7.70 3hgyA1 LEU 176 H 0.05 0.50 -0.17 -0.55 8.37 8.21 3hgyA1 LEU 176 HA -0.08 -0.01 0.51 -0.75 4.35 4.02 3hgyA1 LEU 176 HB2 0.01 0.13 0.08 -0.04 1.64 1.82 3hgyA1 LEU 176 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.54 3hgyA1 LEU 176 HG 0.03 -0.01 0.03 -0.04 1.64 1.65 3hgyA1 LEU 176 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.74 3hgyA1 LEU 176 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 3hgyA1 ASN 177 H -0.03 0.72 -0.07 -0.55 8.53 8.60 3hgyA1 ASN 177 HA -0.06 0.10 0.42 -0.75 4.76 4.47 3hgyA1 ASN 177 HB2 -0.12 0.09 0.21 -0.04 2.88 3.01 3hgyA1 ASN 177 HB3 -0.07 -0.09 -0.01 -0.04 2.79 2.58 3hgyA1 ASN 177 HD21 0.08 -0.11 -0.16 -0.04 7.03 6.80 3hgyA1 ASN 177 HD22 0.11 -0.06 -0.09 -0.04 7.74 7.65 3hgyA1 VAL 178 H -0.28 0.38 -0.29 -0.55 8.24 7.51 3hgyA1 VAL 178 HA -0.29 0.05 0.29 -0.75 4.13 3.43 3hgyA1 VAL 178 HB -0.58 0.03 0.16 -0.04 2.12 1.69 3hgyA1 VAL 178 HG13 -1.03 -0.01 -0.26 -0.04 0.97 -0.38 3hgyA1 VAL 178 HG23 -0.67 0.04 0.01 -0.04 0.95 0.29 3hgyA1 LEU 179 H -0.25 0.54 0.12 -0.55 8.37 8.23 3hgyA1 LEU 179 HA -0.13 0.04 0.48 -0.75 4.35 3.99 3hgyA1 LEU 179 HB2 -0.17 0.03 0.15 -0.04 1.64 1.60 3hgyA1 LEU 179 HB3 -0.10 -0.03 -0.09 -0.04 1.64 1.38 3hgyA1 LEU 179 HG -0.24 0.00 0.09 -0.04 1.64 1.45 3hgyA1 LEU 179 HD13 -0.32 -0.02 -0.04 -0.04 0.93 0.51 3hgyA1 LEU 179 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 3hgyA1 ILE 180 H -0.10 0.40 -0.02 -0.55 8.25 7.98 3hgyA1 ILE 180 HA -0.06 0.29 1.11 -0.75 4.18 4.77 3hgyA1 ILE 180 HB -0.04 -0.01 0.15 -0.04 1.89 1.95 3hgyA1 ILE 180 HG12 -0.06 0.07 0.09 -0.04 1.49 1.55 3hgyA1 ILE 180 HG13 -0.04 -0.05 -0.20 -0.04 1.21 0.88 3hgyA1 ILE 180 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 3hgyA1 ILE 180 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.78 3hgyA1 ASN 181 H -0.09 0.25 -0.23 -0.55 8.53 7.91 3hgyA1 ASN 181 HA -0.07 0.24 0.39 -0.75 4.76 4.56 3hgyA1 ASN 181 HB2 -0.05 0.02 -0.75 -0.04 2.88 2.07 3hgyA1 ASN 181 HB3 -0.04 -0.06 0.21 -0.04 2.79 2.86 3hgyA1 ASN 181 HD21 -0.06 -0.06 -0.02 -0.04 7.03 6.85 3hgyA1 ASN 181 HD22 -0.06 0.02 -0.17 -0.04 7.74 7.49 3hgyA1 ALA 182 H -0.05 0.13 -0.32 -0.55 8.40 7.62 3hgyA1 ALA 182 HA -0.02 0.04 0.44 -0.75 4.34 4.05 3hgyA1 ALA 182 HB3 -0.00 -0.03 -0.17 -0.04 1.41 1.17 3hgyA1 PRO 183 HA -0.02 0.04 0.39 -0.51 4.44 4.33 3hgyA1 PRO 183 HB2 -0.01 0.06 -0.04 -0.04 2.28 2.25 3hgyA1 PRO 183 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.05 3hgyA1 PRO 183 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 3hgyA1 PRO 183 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 3hgyA1 PRO 183 HD2 0.00 0.06 0.11 -0.04 3.68 3.81 3hgyA1 PRO 183 HD3 -0.01 0.10 0.22 -0.04 3.65 3.92 3hgyA1 LEU 184 H -0.02 0.05 0.12 -0.55 8.37 7.97 3hgyA1 LEU 184 HA -0.01 0.12 0.57 -0.75 4.35 4.27 3hgyA1 LEU 184 HB2 -0.02 -0.05 -0.03 -0.04 1.64 1.50 3hgyA1 LEU 184 HB3 -0.02 0.06 0.10 -0.04 1.64 1.75 3hgyA1 LEU 184 HG -0.02 -0.02 0.02 -0.04 1.64 1.58 3hgyA1 LEU 184 HD13 -0.02 0.03 -0.21 -0.04 0.93 0.69 3hgyA1 LEU 184 HD23 0.00 0.01 -0.09 -0.04 0.89 0.78 3hgyA1 LYS 185 H -0.05 0.15 0.11 -0.55 8.42 8.07 3hgyA1 LYS 185 HA -0.07 0.08 0.80 -0.75 4.32 4.38 3hgyA1 LYS 185 HB2 -0.09 0.03 0.06 -0.04 1.87 1.82 3hgyA1 LYS 185 HB3 -0.09 -0.05 -0.07 -0.04 1.79 1.54 3hgyA1 LYS 185 HG2 -0.21 -0.01 -0.06 -0.04 1.46 1.14 3hgyA1 LYS 185 HG3 -0.23 0.03 -0.05 -0.04 1.46 1.18 3hgyA1 LYS 185 HD2 -0.34 0.06 -0.07 -0.04 1.69 1.29 3hgyA1 LYS 185 HD3 -0.18 -0.07 -0.35 -0.04 1.68 1.04 3hgyA1 LYS 185 HE2 -0.77 0.06 -0.05 -0.04 2.99 2.18 3hgyA1 LYS 185 HE3 -0.35 -0.03 -0.09 -0.04 2.99 2.47 3hgyA1 ASN 186 H -0.04 0.12 0.13 -0.55 8.53 8.20 3hgyA1 ASN 186 HA -0.02 0.23 0.73 -0.75 4.76 4.95 3hgyA1 ASN 186 HB2 -0.02 -0.02 0.17 -0.04 2.88 2.98 3hgyA1 ASN 186 HB3 -0.02 0.13 0.14 -0.04 2.79 3.00 3hgyA1 ASN 186 HD21 -0.02 0.02 0.02 -0.04 7.03 7.01 3hgyA1 ASN 186 HD22 -0.02 0.11 0.05 -0.04 7.74 7.85 3hgyA1 LYS 187 H -0.01 0.20 0.14 -0.55 8.42 8.20 3hgyA1 LYS 187 HA -0.01 0.13 0.20 -0.75 4.32 3.89 3hgyA1 LYS 187 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.93 3hgyA1 LYS 187 HB3 -0.00 0.04 0.07 -0.04 1.79 1.86 3hgyA1 LYS 187 HG2 -0.01 0.07 0.05 -0.04 1.46 1.53 3hgyA1 LYS 187 HG3 -0.01 -0.01 0.12 -0.04 1.46 1.52 3hgyA1 LYS 187 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 3hgyA1 LYS 187 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 3hgyA1 LYS 187 HE2 -0.00 0.03 0.01 -0.04 2.99 2.98 3hgyA1 LYS 187 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 3hgyA1 LYS 188 H -0.01 0.08 -0.20 -0.55 8.42 7.74 3hgyA1 LYS 188 HA 0.00 0.11 0.45 -0.75 4.32 4.13 3hgyA1 LYS 188 HB2 -0.00 0.04 0.08 -0.04 1.87 1.94 3hgyA1 LYS 188 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 3hgyA1 LYS 188 HG2 -0.00 0.04 -0.04 -0.04 1.46 1.41 3hgyA1 LYS 188 HG3 -0.00 0.01 -0.27 -0.04 1.46 1.15 3hgyA1 LYS 188 HD2 0.01 -0.03 0.08 -0.04 1.69 1.71 3hgyA1 LYS 188 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 3hgyA1 LYS 188 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 3hgyA1 LYS 188 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 3hgyA1 GLU 189 H -0.02 0.11 -0.17 -0.55 8.60 7.97 3hgyA1 GLU 189 HA -0.02 0.05 0.47 -0.75 4.29 4.04 3hgyA1 GLU 189 HB2 -0.06 0.13 0.10 -0.04 2.09 2.22 3hgyA1 GLU 189 HB3 -0.09 0.06 0.04 -0.04 1.99 1.96 3hgyA1 GLU 189 HG2 -0.04 0.04 0.02 -0.04 2.34 2.33 3hgyA1 GLU 189 HG3 -0.03 -0.14 0.06 -0.04 2.34 2.18 3hgyA1 GLN 190 H -0.02 0.45 -0.23 -0.55 8.47 8.12 3hgyA1 GLN 190 HA -0.01 0.08 0.39 -0.75 4.36 4.06 3hgyA1 GLN 190 HB2 -0.00 0.04 0.06 -0.04 2.15 2.21 3hgyA1 GLN 190 HB3 0.01 0.01 -0.12 -0.04 2.02 1.89 3hgyA1 GLN 190 HG2 -0.02 0.03 -0.12 -0.04 2.40 2.24 3hgyA1 GLN 190 HG3 -0.04 0.00 -0.19 -0.04 2.39 2.12 3hgyA1 GLN 190 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.87 3hgyA1 GLN 190 HE22 -0.03 0.35 -0.15 -0.04 7.69 7.82 3hgyA1 LYS 191 H 0.02 0.55 -0.10 -0.55 8.42 8.33 3hgyA1 LYS 191 HA 0.04 0.01 0.40 -0.75 4.32 4.02 3hgyA1 LYS 191 HB2 0.02 0.00 0.12 -0.04 1.87 1.98 3hgyA1 LYS 191 HB3 0.02 0.09 0.24 -0.04 1.79 2.09 3hgyA1 LYS 191 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 3hgyA1 LYS 191 HG3 0.04 -0.04 -0.25 -0.04 1.46 1.16 3hgyA1 LYS 191 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 3hgyA1 LYS 191 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 3hgyA1 LYS 191 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3hgyA1 LYS 191 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 3hgyA1 GLU 192 H 0.03 0.69 -0.05 -0.55 8.60 8.72 3hgyA1 GLU 192 HA 0.05 -0.04 0.32 -0.75 4.29 3.87 3hgyA1 GLU 192 HB2 0.01 0.07 0.22 -0.04 2.09 2.35 3hgyA1 GLU 192 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.91 3hgyA1 GLU 192 HG2 0.03 -0.05 0.05 -0.04 2.34 2.32 3hgyA1 GLU 192 HG3 0.01 0.13 0.06 -0.04 2.34 2.51 3hgyA1 HIS 193 H 0.10 0.63 -0.20 -0.55 8.41 8.39 3hgyA1 HIS 193 HA 0.01 -0.03 0.45 -0.75 4.63 4.31 3hgyA1 HIS 193 HB2 -0.15 -0.01 0.12 -0.04 3.26 3.18 3hgyA1 HIS 193 HB3 -0.08 0.12 0.11 -0.04 3.20 3.31 3hgyA1 HIS 193 HD2 -0.02 -0.01 -0.17 -0.04 6.97 6.73 3hgyA1 HIS 193 HE1 0.28 0.04 0.06 -0.04 7.75 8.08 3hgyA1 VAL 194 H 0.10 0.59 -0.08 -0.55 8.24 8.30 3hgyA1 VAL 194 HA 0.02 0.05 0.70 -0.75 4.13 4.14 3hgyA1 VAL 194 HB 0.08 0.12 0.18 -0.04 2.12 2.46 3hgyA1 VAL 194 HG13 0.12 -0.01 -0.06 -0.04 0.97 0.98 3hgyA1 VAL 194 HG23 0.10 0.04 -0.10 -0.04 0.95 0.95 3hgyA1 GLU 195 H 0.07 0.59 0.01 -0.55 8.60 8.72 3hgyA1 GLU 195 HA 0.07 -0.03 0.33 -0.75 4.29 3.91 3hgyA1 GLU 195 HB2 0.08 0.11 0.10 -0.04 2.09 2.34 3hgyA1 GLU 195 HB3 0.06 -0.05 0.04 -0.04 1.99 1.99 3hgyA1 GLU 195 HG2 0.05 -0.05 0.01 -0.04 2.34 2.30 3hgyA1 GLU 195 HG3 0.06 0.11 0.05 -0.04 2.34 2.51 3hgyA1 PHE 196 H 0.17 0.50 -0.23 -0.55 8.34 8.23 3hgyA1 PHE 196 HA -0.00 -0.02 0.34 -0.75 4.62 4.19 3hgyA1 PHE 196 HB2 -0.02 0.10 0.14 -0.04 3.15 3.33 3hgyA1 PHE 196 HB3 -0.17 0.14 0.21 -0.04 3.06 3.20 3hgyA1 PHE 196 HD2 -0.04 0.03 -0.05 -0.04 7.28 7.19 3hgyA1 PHE 196 HE2 0.04 -0.00 -0.03 -0.04 7.38 7.35 3hgyA1 PHE 196 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.29 3hgyA1 VAL 197 H 0.02 0.57 -0.07 -0.55 8.24 8.21 3hgyA1 VAL 197 HA 0.02 -0.03 0.37 -0.75 4.13 3.73 3hgyA1 VAL 197 HB -0.13 0.12 0.21 -0.04 2.12 2.28 3hgyA1 VAL 197 HG13 -0.11 -0.03 -0.17 -0.04 0.97 0.62 3hgyA1 VAL 197 HG23 -0.21 0.03 0.02 -0.04 0.95 0.75 3hgyA1 VAL 198 H 0.12 0.73 -0.09 -0.55 8.24 8.45 3hgyA1 VAL 198 HA 0.32 -0.02 0.45 -0.75 4.13 4.13 3hgyA1 VAL 198 HB 0.11 0.11 0.08 -0.04 2.12 2.38 3hgyA1 VAL 198 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.88 3hgyA1 VAL 198 HG23 0.25 0.01 -0.09 -0.04 0.95 1.08 3hgyA1 ASN 199 H 0.02 0.66 -0.20 -0.55 8.53 8.45 3hgyA1 ASN 199 HA 0.01 -0.01 0.55 -0.75 4.76 4.56 3hgyA1 ASN 199 HB2 -0.02 0.00 0.11 -0.04 2.88 2.93 3hgyA1 ASN 199 HB3 -0.12 0.18 0.19 -0.04 2.79 3.00 3hgyA1 ASN 199 HD21 -0.07 0.02 -0.12 -0.04 7.03 6.83 3hgyA1 ASN 199 HD22 -0.16 0.03 -0.08 -0.04 7.74 7.50 3hgyA1 VAL 200 H -0.12 0.56 0.03 -0.55 8.24 8.15 3hgyA1 VAL 200 HA -0.06 -0.06 0.45 -0.75 4.13 3.70 3hgyA1 VAL 200 HB -0.01 0.15 0.06 -0.04 2.12 2.28 3hgyA1 VAL 200 HG13 -0.00 -0.03 -0.05 -0.04 0.97 0.85 3hgyA1 VAL 200 HG23 -0.38 0.08 0.01 -0.04 0.95 0.61 3hgyA1 PHE 201 H 0.22 0.47 -0.30 -0.55 8.34 8.18 3hgyA1 PHE 201 HA 0.05 0.02 0.40 -0.75 4.62 4.33 3hgyA1 PHE 201 HB2 0.21 0.14 0.09 -0.04 3.15 3.55 3hgyA1 PHE 201 HB3 0.09 0.02 0.12 -0.04 3.06 3.25 3hgyA1 PHE 201 HD2 -0.00 0.00 -0.06 -0.04 7.28 7.18 3hgyA1 PHE 201 HE2 0.09 -0.05 -0.03 -0.04 7.38 7.35 3hgyA1 PHE 201 HZ -0.06 -0.05 -0.02 -0.04 7.32 7.15 3hgyA1 LEU 202 H 0.11 0.42 -0.14 -0.55 8.37 8.21 3hgyA1 LEU 202 HA -0.12 0.06 0.61 -0.75 4.35 4.15 3hgyA1 LEU 202 HB2 0.02 0.10 0.18 -0.04 1.64 1.90 3hgyA1 LEU 202 HB3 -0.02 -0.08 0.03 -0.04 1.64 1.53 3hgyA1 LEU 202 HG 0.15 0.02 0.00 -0.04 1.64 1.77 3hgyA1 LEU 202 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 3hgyA1 LEU 202 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 3hgyA1 ASN 203 H -0.01 0.59 0.07 -0.55 8.53 8.62 3hgyA1 ASN 203 HA -0.05 0.14 0.84 -0.75 4.76 4.95 3hgyA1 ASN 203 HB2 -0.03 0.10 0.04 -0.04 2.88 2.95 3hgyA1 ASN 203 HB3 -0.03 -0.06 0.06 -0.04 2.79 2.72 3hgyA1 ASN 203 HD21 -0.01 -0.08 -0.00 -0.04 7.03 6.90 3hgyA1 ASN 203 HD22 -0.01 0.05 0.06 -0.04 7.74 7.80 3hgyA1 GLY 204 H -0.03 0.13 0.15 -0.55 8.43 8.13 3hgyA1 GLY 204 HA2 -0.03 0.12 0.45 -0.51 4.01 4.04 3hgyA1 GLY 204 HA3 -0.04 0.04 0.33 -0.51 4.01 3.84 3hgyA1 ILE 205 H -0.03 0.16 0.14 -0.55 8.25 7.97 3hgyA1 ILE 205 HA -0.04 0.17 0.37 -0.75 4.18 3.93 3hgyA1 ILE 205 HB -0.01 0.04 0.18 -0.04 1.89 2.06 3hgyA1 ILE 205 HG12 -0.01 -0.03 0.08 -0.04 1.49 1.49 3hgyA1 ILE 205 HG13 -0.01 0.03 -0.12 -0.04 1.21 1.07 3hgyA1 ILE 205 HG23 -0.03 0.00 0.02 -0.04 0.93 0.88 3hgyA1 ILE 205 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 3hgyA1 ASN 206 H -0.03 0.14 -0.47 -0.55 8.53 7.63 3hgyA1 ASN 206 HA -0.01 0.18 0.82 -0.75 4.76 5.00 3hgyA1 ASN 206 HB2 -0.02 0.05 0.04 -0.04 2.88 2.90 3hgyA1 ASN 206 HB3 -0.02 -0.01 0.16 -0.04 2.79 2.88 3hgyA1 ASN 206 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 3hgyA1 ASN 206 HD22 -0.02 0.02 -0.00 -0.04 7.74 7.69 3hgyA1 SER 207 H -0.03 0.28 -0.35 -0.55 8.46 7.82 3hgyA1 SER 207 HA -0.02 0.16 0.55 -0.75 4.49 4.43 3hgyA1 SER 207 HB2 -0.02 -0.05 0.01 -0.04 3.95 3.85 3hgyA1 SER 207 HB3 -0.03 0.07 -0.04 -0.04 3.93 3.89