============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 6 0.840 32.135 7.724 33.938 -99.200 -91.000 HIS 8 0.900 37.170 8.009 37.956 -99.200 -91.000 TYR 14 0.840 32.346 15.676 40.479 -99.200 -91.000 HIS 18 0.900 18.465 12.169 34.916 -99.200 -91.000 PHE 20 1.000 24.210 6.823 42.994 -99.200 -91.000 HIS 25 0.900 19.264 6.188 51.523 -99.200 -91.000 TYR 32 0.840 17.559 14.632 46.845 -99.200 -91.000 TYR 39 0.840 29.222 6.912 42.111 -99.200 -91.000 TYR 48 0.840 41.665 20.952 36.735 -99.200 -91.000 TYR 59 0.840 26.647 19.090 23.210 -99.200 -91.000 TYR 60 0.840 29.865 11.087 23.316 -99.200 -91.000 HIS 63 0.900 21.230 12.695 19.371 -99.200 -91.000 TYR 67 0.840 33.506 15.388 22.796 -99.200 -91.000 PHE 68 1.000 26.892 17.960 17.346 -99.200 -91.000 HIS 75 0.900 20.412 30.366 31.459 -99.200 -91.000 TRP 77 1.040 16.604 30.915 39.479 -99.200 -91.000 TRP6 77 1.020 14.458 31.522 38.710 -99.200 -91.000 TYR 78 0.840 15.637 28.252 30.934 -99.200 -91.000 TYR 85 0.840 15.493 12.834 32.514 -99.200 -91.000 TYR 86 0.840 14.948 14.784 37.338 -99.200 -91.000 HIS 89 0.900 13.024 19.642 36.531 -99.200 -91.000 TYR 92 0.840 16.923 26.260 41.861 -99.200 -91.000 HIS 114 0.900 40.610 27.445 31.482 -99.200 -91.000 HIS 127 0.900 18.100 26.621 22.527 -99.200 -91.000 PHE 130 1.000 25.753 20.894 27.997 -99.200 -91.000 HIS 135 0.900 27.651 27.374 39.601 -99.200 -91.000 PHE 136 1.000 26.666 21.397 42.337 -99.200 -91.000 HIS 137 0.900 36.988 20.922 42.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hrvA1 GLY 1 HA2 -0.05 0.02 0.19 -0.51 4.01 3.66 2hrvA1 GLY 1 HA3 -0.05 -0.05 0.15 -0.51 4.01 3.55 2hrvA1 PRO 2 HA 0.01 0.09 0.37 -0.51 4.44 4.40 2hrvA1 PRO 2 HB2 -0.06 0.02 -0.03 -0.04 2.28 2.17 2hrvA1 PRO 2 HB3 -0.13 0.02 0.04 -0.04 2.02 1.90 2hrvA1 PRO 2 HG2 -0.10 0.04 0.05 -0.04 2.03 1.97 2hrvA1 PRO 2 HG3 -0.12 0.05 0.05 -0.04 2.03 1.97 2hrvA1 PRO 2 HD2 -0.07 0.08 0.14 -0.04 3.68 3.79 2hrvA1 PRO 2 HD3 -0.06 0.13 0.17 -0.04 3.65 3.85 2hrvA1 SER 3 H -0.17 0.06 -0.30 -0.55 8.46 7.50 2hrvA1 SER 3 HA -1.10 0.16 0.69 -0.75 4.49 3.49 2hrvA1 SER 3 HB2 -0.16 -0.01 -0.04 -0.04 3.95 3.71 2hrvA1 SER 3 HB3 -0.23 0.01 0.06 -0.04 3.93 3.72 2hrvA1 ASP 4 H -0.19 0.39 -0.26 -0.55 8.40 7.80 2hrvA1 ASP 4 HA -0.14 -0.02 0.51 -0.75 4.63 4.23 2hrvA1 ASP 4 HB2 -0.36 0.21 0.18 -0.04 2.71 2.70 2hrvA1 ASP 4 HB3 -0.97 -0.06 0.01 -0.04 2.70 1.64 2hrvA1 MET 5 H -0.00 0.08 0.13 -0.55 8.47 8.13 2hrvA1 MET 5 HA 0.06 0.19 0.37 -0.75 4.52 4.39 2hrvA1 MET 5 HB2 0.16 -0.06 0.19 -0.04 2.15 2.39 2hrvA1 MET 5 HB3 0.12 0.03 0.15 -0.04 2.03 2.30 2hrvA1 MET 5 HG2 0.11 0.05 0.10 -0.04 2.63 2.85 2hrvA1 MET 5 HG3 0.13 -0.02 0.06 -0.04 2.56 2.69 2hrvA1 MET 5 HE3 0.10 -0.03 -0.14 -0.04 2.10 2.00 2hrvA1 TYR 6 H -0.30 0.56 -0.24 -0.55 8.29 7.77 2hrvA1 TYR 6 HA 0.06 0.07 0.56 -0.75 4.56 4.50 2hrvA1 TYR 6 HB2 0.03 0.07 0.08 -0.04 3.06 3.19 2hrvA1 TYR 6 HB3 0.04 0.10 -0.05 -0.04 2.98 3.03 2hrvA1 TYR 6 HD2 0.04 0.03 -0.51 -0.04 7.15 6.67 2hrvA1 TYR 6 HE2 0.06 -0.02 -0.13 -0.04 6.85 6.71 2hrvA1 VAL 7 H 0.28 0.53 0.31 -0.55 8.24 8.82 2hrvA1 VAL 7 HA 0.08 0.21 0.98 -0.75 4.13 4.65 2hrvA1 VAL 7 HB 0.08 -0.05 0.07 -0.04 2.12 2.18 2hrvA1 VAL 7 HG13 -0.06 -0.00 -0.21 -0.04 0.97 0.66 2hrvA1 VAL 7 HG23 0.01 0.02 -0.19 -0.04 0.95 0.75 2hrvA1 HIS 8 H 0.21 0.18 0.09 -0.55 8.41 8.34 2hrvA1 HIS 8 HA 0.17 0.40 1.05 -0.75 4.63 5.50 2hrvA1 HIS 8 HB2 0.39 0.02 -0.18 -0.04 3.26 3.45 2hrvA1 HIS 8 HB3 0.16 -0.10 0.18 -0.04 3.20 3.39 2hrvA1 HIS 8 HD2 0.07 0.21 -0.31 -0.04 6.97 6.90 2hrvA1 HIS 8 HE1 0.05 -0.10 -0.47 -0.04 7.75 7.18 2hrvA1 VAL 9 H 0.35 0.59 0.13 -0.55 8.24 8.76 2hrvA1 VAL 9 HA 0.10 0.28 0.84 -0.75 4.13 4.59 2hrvA1 VAL 9 HB 0.32 -0.02 0.07 -0.04 2.12 2.45 2hrvA1 VAL 9 HG13 0.15 0.04 -0.07 -0.04 0.97 1.04 2hrvA1 VAL 9 HG23 0.00 -0.01 -0.38 -0.04 0.95 0.53 2hrvA1 GLY 10 H 0.03 0.41 0.17 -0.55 8.43 8.49 2hrvA1 GLY 10 HA2 0.03 0.08 0.42 -0.51 4.01 4.03 2hrvA1 GLY 10 HA3 0.08 0.01 0.51 -0.51 4.01 4.10 2hrvA1 ASN 11 H 0.09 0.11 0.22 -0.55 8.53 8.40 2hrvA1 ASN 11 HA 0.19 0.35 0.89 -0.75 4.76 5.45 2hrvA1 ASN 11 HB2 0.06 -0.05 0.16 -0.04 2.88 3.01 2hrvA1 ASN 11 HB3 0.06 0.02 0.34 -0.04 2.79 3.17 2hrvA1 ASN 11 HD21 0.06 -0.08 -0.20 -0.04 7.03 6.77 2hrvA1 ASN 11 HD22 0.07 0.50 0.10 -0.04 7.74 8.37 2hrvA1 LEU 12 H 0.16 0.61 -0.25 -0.55 8.37 8.35 2hrvA1 LEU 12 HA -0.09 0.29 1.06 -0.75 4.35 4.86 2hrvA1 LEU 12 HB2 0.13 0.08 0.12 -0.04 1.64 1.93 2hrvA1 LEU 12 HB3 -0.27 -0.02 -0.06 -0.04 1.64 1.25 2hrvA1 LEU 12 HG 0.04 -0.10 -0.15 -0.04 1.64 1.39 2hrvA1 LEU 12 HD13 0.03 0.00 -0.04 -0.04 0.93 0.88 2hrvA1 LEU 12 HD23 -0.07 0.03 -0.14 -0.04 0.89 0.67 2hrvA1 ILE 13 H -0.41 0.60 0.32 -0.55 8.25 8.22 2hrvA1 ILE 13 HA -0.08 0.30 1.06 -0.75 4.18 4.70 2hrvA1 ILE 13 HB -1.38 -0.08 0.08 -0.04 1.89 0.47 2hrvA1 ILE 13 HG12 -0.48 0.01 -0.28 -0.04 1.49 0.71 2hrvA1 ILE 13 HG13 -0.52 -0.03 -0.14 -0.04 1.21 0.47 2hrvA1 ILE 13 HG23 -0.36 -0.00 -0.21 -0.04 0.93 0.32 2hrvA1 ILE 13 HD13 -0.84 0.01 -0.16 -0.04 0.88 -0.15 2hrvA1 TYR 14 H 0.27 0.70 0.34 -0.55 8.29 9.05 2hrvA1 TYR 14 HA -0.06 0.23 1.01 -0.75 4.56 4.98 2hrvA1 TYR 14 HB2 0.04 -0.10 0.16 -0.04 3.06 3.12 2hrvA1 TYR 14 HB3 -0.00 0.02 -0.01 -0.04 2.98 2.95 2hrvA1 TYR 14 HD2 0.01 0.07 -0.13 -0.04 7.15 7.06 2hrvA1 TYR 14 HE2 0.10 0.07 -0.11 -0.04 6.85 6.87 2hrvA1 ARG 15 H 0.04 0.66 0.37 -0.55 8.46 8.98 2hrvA1 ARG 15 HA 0.12 0.19 0.91 -0.75 4.34 4.80 2hrvA1 ARG 15 HB2 0.18 -0.02 -0.19 -0.04 1.90 1.82 2hrvA1 ARG 15 HB3 0.10 0.03 0.09 -0.04 1.80 1.98 2hrvA1 ARG 15 HG2 0.05 0.10 -0.58 -0.04 1.67 1.19 2hrvA1 ARG 15 HG3 0.08 0.01 -0.38 -0.04 1.67 1.33 2hrvA1 ARG 15 HD2 0.12 -0.02 -0.17 -0.04 3.22 3.11 2hrvA1 ARG 15 HD3 0.31 -0.03 -0.14 -0.04 3.22 3.32 2hrvA1 ASN 16 H -0.01 0.20 0.15 -0.55 8.53 8.32 2hrvA1 ASN 16 HA -0.02 0.37 0.70 -0.75 4.76 5.06 2hrvA1 ASN 16 HB2 -0.41 -0.04 0.11 -0.04 2.88 2.50 2hrvA1 ASN 16 HB3 -0.47 -0.06 0.08 -0.04 2.79 2.31 2hrvA1 ASN 16 HD21 0.08 0.37 0.16 -0.04 7.03 7.60 2hrvA1 ASN 16 HD22 0.13 -0.02 0.15 -0.04 7.74 7.96 2hrvA1 LEU 17 H -0.01 0.69 -0.01 -0.55 8.37 8.49 2hrvA1 LEU 17 HA -0.09 -0.01 0.30 -0.75 4.35 3.80 2hrvA1 LEU 17 HB2 -0.13 0.06 -0.37 -0.04 1.64 1.16 2hrvA1 LEU 17 HB3 0.06 -0.03 -0.05 -0.04 1.64 1.58 2hrvA1 LEU 17 HG 0.02 0.05 -0.28 -0.04 1.64 1.39 2hrvA1 LEU 17 HD13 -0.30 -0.03 -0.01 -0.04 0.93 0.56 2hrvA1 LEU 17 HD23 -0.16 0.02 -0.05 -0.04 0.89 0.65 2hrvA1 HIS 18 H 0.04 0.15 -0.14 -0.55 8.41 7.92 2hrvA1 HIS 18 HA -0.03 0.10 0.21 -0.75 4.63 4.16 2hrvA1 HIS 18 HB2 -0.44 0.07 0.08 -0.04 3.26 2.93 2hrvA1 HIS 18 HB3 -0.70 0.01 0.05 -0.04 3.20 2.52 2hrvA1 HIS 18 HD2 -0.67 0.01 -0.18 -0.04 6.97 6.09 2hrvA1 HIS 18 HE1 -0.35 0.07 0.07 -0.04 7.75 7.50 2hrvA1 LEU 19 H -0.33 0.30 -0.78 -0.55 8.37 7.01 2hrvA1 LEU 19 HA -0.11 0.20 0.83 -0.75 4.35 4.51 2hrvA1 LEU 19 HB2 -0.23 0.04 0.01 -0.04 1.64 1.42 2hrvA1 LEU 19 HB3 -0.12 0.01 0.13 -0.04 1.64 1.61 2hrvA1 LEU 19 HG -1.07 -0.12 -0.21 -0.04 1.64 0.20 2hrvA1 LEU 19 HD13 -0.14 -0.01 -0.04 -0.04 0.93 0.70 2hrvA1 LEU 19 HD23 -0.07 0.04 -0.08 -0.04 0.89 0.74 2hrvA1 PHE 20 H 0.05 0.45 -0.21 -0.55 8.34 8.08 2hrvA1 PHE 20 HA -0.08 0.14 0.77 -0.75 4.62 4.69 2hrvA1 PHE 20 HB2 -0.04 0.09 -0.06 -0.04 3.15 3.09 2hrvA1 PHE 20 HB3 -0.07 -0.02 0.20 -0.04 3.06 3.13 2hrvA1 PHE 20 HD2 0.02 0.00 -0.32 -0.04 7.28 6.94 2hrvA1 PHE 20 HE2 -0.31 -0.14 -0.37 -0.04 7.38 6.51 2hrvA1 PHE 20 HZ -0.27 0.13 -0.35 -0.04 7.32 6.78 2hrvA1 ASN 21 H 0.04 0.13 0.13 -0.55 8.53 8.28 2hrvA1 ASN 21 HA -0.08 -0.07 0.31 -0.75 4.76 4.17 2hrvA1 ASN 21 HB2 0.04 -0.02 0.12 -0.04 2.88 2.97 2hrvA1 ASN 21 HB3 0.02 0.01 -0.01 -0.04 2.79 2.77 2hrvA1 ASN 21 HD21 0.07 0.14 -0.15 -0.04 7.03 7.05 2hrvA1 ASN 21 HD22 0.08 -0.06 -0.22 -0.04 7.74 7.50 2hrvA1 SER 22 H 0.28 0.29 -0.86 -0.55 8.46 7.63 2hrvA1 SER 22 HA 0.07 0.16 0.60 -0.75 4.49 4.56 2hrvA1 SER 22 HB2 -0.07 -0.09 0.09 -0.04 3.95 3.84 2hrvA1 SER 22 HB3 -0.01 -0.01 -0.00 -0.04 3.93 3.87 2hrvA1 GLU 23 H 0.11 0.13 -0.09 -0.55 8.60 8.20 2hrvA1 GLU 23 HA 0.09 0.22 0.62 -0.75 4.29 4.47 2hrvA1 GLU 23 HB2 -0.22 0.01 -0.02 -0.04 2.09 1.82 2hrvA1 GLU 23 HB3 0.00 0.02 0.12 -0.04 1.99 2.09 2hrvA1 GLU 23 HG2 -0.20 0.05 -0.02 -0.04 2.34 2.13 2hrvA1 GLU 23 HG3 -0.06 0.05 -0.04 -0.04 2.34 2.25 2hrvA1 MET 24 H 0.22 0.17 -1.06 -0.55 8.47 7.25 2hrvA1 MET 24 HA -0.51 -0.02 0.23 -0.75 4.52 3.47 2hrvA1 MET 24 HB2 -0.16 -0.08 -0.02 -0.04 2.15 1.85 2hrvA1 MET 24 HB3 -0.27 0.12 -0.08 -0.04 2.03 1.76 2hrvA1 MET 24 HG2 -0.28 0.05 -0.17 -0.04 2.63 2.18 2hrvA1 MET 24 HG3 -0.38 -0.07 0.03 -0.04 2.56 2.10 2hrvA1 MET 24 HE3 -0.07 0.04 -0.02 -0.04 2.10 2.01 2hrvA1 HIS 25 H -0.03 0.12 -0.57 -0.55 8.41 7.38 2hrvA1 HIS 25 HA 0.00 0.10 0.44 -0.75 4.63 4.41 2hrvA1 HIS 25 HB2 0.02 0.01 -0.01 -0.04 3.26 3.24 2hrvA1 HIS 25 HB3 0.01 0.02 0.10 -0.04 3.20 3.29 2hrvA1 HIS 25 HD2 0.03 0.05 -0.01 -0.04 6.97 6.99 2hrvA1 HIS 25 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.70 2hrvA1 GLU 26 H 0.09 0.88 -0.18 -0.55 8.60 8.85 2hrvA1 GLU 26 HA 0.06 0.18 0.89 -0.75 4.29 4.66 2hrvA1 GLU 26 HB2 0.06 0.02 0.05 -0.04 2.09 2.18 2hrvA1 GLU 26 HB3 0.03 -0.04 0.13 -0.04 1.99 2.07 2hrvA1 GLU 26 HG2 0.04 0.04 -0.06 -0.04 2.34 2.32 2hrvA1 GLU 26 HG3 0.06 -0.06 -0.07 -0.04 2.34 2.24 2hrvA1 SER 27 H -0.02 0.28 -0.17 -0.55 8.46 8.00 2hrvA1 SER 27 HA 0.11 -0.01 0.54 -0.75 4.49 4.38 2hrvA1 SER 27 HB2 -0.15 0.05 0.18 -0.04 3.95 3.99 2hrvA1 SER 27 HB3 -0.38 -0.14 0.04 -0.04 3.93 3.41 2hrvA1 ILE 28 H 0.01 0.61 0.52 -0.55 8.25 8.84 2hrvA1 ILE 28 HA 0.00 0.21 0.87 -0.75 4.18 4.51 2hrvA1 ILE 28 HB 0.02 -0.04 0.05 -0.04 1.89 1.88 2hrvA1 ILE 28 HG12 -0.01 -0.03 -0.04 -0.04 1.49 1.37 2hrvA1 ILE 28 HG13 -0.01 0.00 -0.03 -0.04 1.21 1.13 2hrvA1 ILE 28 HG23 -0.05 0.04 -0.23 -0.04 0.93 0.65 2hrvA1 ILE 28 HD13 0.01 0.01 0.06 -0.04 0.88 0.92 2hrvA1 LEU 29 H -0.08 0.35 0.30 -0.55 8.37 8.40 2hrvA1 LEU 29 HA -0.05 0.16 0.60 -0.75 4.35 4.31 2hrvA1 LEU 29 HB2 -0.03 0.07 -0.20 -0.04 1.64 1.44 2hrvA1 LEU 29 HB3 -0.08 -0.07 -0.01 -0.04 1.64 1.45 2hrvA1 LEU 29 HG -0.01 -0.02 -0.13 -0.04 1.64 1.43 2hrvA1 LEU 29 HD13 0.03 0.01 0.08 -0.04 0.93 1.01 2hrvA1 LEU 29 HD23 0.12 0.00 -0.09 -0.04 0.89 0.89 2hrvA1 VAL 30 H -0.09 0.29 0.15 -0.55 8.24 8.04 2hrvA1 VAL 30 HA -0.25 0.30 1.03 -0.75 4.13 4.46 2hrvA1 VAL 30 HB -0.25 0.00 0.08 -0.04 2.12 1.91 2hrvA1 VAL 30 HG13 -0.90 -0.03 -0.18 -0.04 0.97 -0.18 2hrvA1 VAL 30 HG23 -0.34 -0.00 -0.09 -0.04 0.95 0.47 2hrvA1 SER 31 H -0.22 0.73 0.17 -0.55 8.46 8.59 2hrvA1 SER 31 HA 0.02 0.19 0.90 -0.75 4.49 4.84 2hrvA1 SER 31 HB2 0.09 0.13 -0.01 -0.04 3.95 4.12 2hrvA1 SER 31 HB3 -0.18 -0.01 0.15 -0.04 3.93 3.85 2hrvA1 TYR 32 H 0.11 0.26 0.02 -0.55 8.29 8.14 2hrvA1 TYR 32 HA 0.00 0.08 0.49 -0.75 4.56 4.38 2hrvA1 TYR 32 HB2 -0.02 -0.01 0.13 -0.04 3.06 3.12 2hrvA1 TYR 32 HB3 -0.03 0.07 0.02 -0.04 2.98 3.00 2hrvA1 TYR 32 HD2 -0.02 0.01 0.03 -0.04 7.15 7.13 2hrvA1 TYR 32 HE2 -0.04 0.04 -0.01 -0.04 6.85 6.80 2hrvA1 SER 33 H 0.12 0.09 -0.09 -0.55 8.46 8.04 2hrvA1 SER 33 HA 0.15 0.16 0.41 -0.75 4.49 4.46 2hrvA1 SER 33 HB2 -0.06 0.04 0.10 -0.04 3.95 3.99 2hrvA1 SER 33 HB3 -0.06 0.00 0.10 -0.04 3.93 3.93 2hrvA1 SER 34 H 0.12 0.15 -0.65 -0.55 8.46 7.54 2hrvA1 SER 34 HA 0.27 0.26 1.06 -0.75 4.49 5.32 2hrvA1 SER 34 HB2 0.10 -0.08 0.02 -0.04 3.95 3.95 2hrvA1 SER 34 HB3 0.27 0.10 0.16 -0.04 3.93 4.42 2hrvA1 ASP 35 H 0.12 0.34 -0.04 -0.55 8.40 8.27 2hrvA1 ASP 35 HA 0.19 -0.02 0.38 -0.75 4.63 4.43 2hrvA1 ASP 35 HB2 0.41 0.06 -0.08 -0.04 2.71 3.06 2hrvA1 ASP 35 HB3 0.23 0.24 -0.04 -0.04 2.70 3.09 2hrvA1 LEU 36 H -0.07 0.33 -0.09 -0.55 8.37 7.99 2hrvA1 LEU 36 HA -0.07 0.32 1.27 -0.75 4.35 5.12 2hrvA1 LEU 36 HB2 -0.24 0.13 -0.14 -0.04 1.64 1.35 2hrvA1 LEU 36 HB3 -0.43 -0.12 0.00 -0.04 1.64 1.06 2hrvA1 LEU 36 HG -0.23 -0.02 -0.41 -0.04 1.64 0.95 2hrvA1 LEU 36 HD13 0.02 0.04 -0.01 -0.04 0.93 0.94 2hrvA1 LEU 36 HD23 -0.78 0.00 -0.15 -0.04 0.89 -0.08 2hrvA1 ILE 37 H -0.08 0.68 0.36 -0.55 8.25 8.65 2hrvA1 ILE 37 HA -0.23 0.29 0.99 -0.75 4.18 4.48 2hrvA1 ILE 37 HB -0.32 -0.08 -0.08 -0.04 1.89 1.36 2hrvA1 ILE 37 HG12 -0.34 0.02 -0.09 -0.04 1.49 1.04 2hrvA1 ILE 37 HG13 -0.38 0.16 0.20 -0.04 1.21 1.15 2hrvA1 ILE 37 HG23 -0.01 -0.00 -0.24 -0.04 0.93 0.64 2hrvA1 ILE 37 HD13 -1.54 -0.03 0.00 -0.04 0.88 -0.73 2hrvA1 ILE 38 H -0.16 0.63 0.42 -0.55 8.25 8.60 2hrvA1 ILE 38 HA -0.29 0.41 1.14 -0.75 4.18 4.68 2hrvA1 ILE 38 HB -0.18 -0.12 0.13 -0.04 1.89 1.68 2hrvA1 ILE 38 HG12 -0.47 0.05 -0.11 -0.04 1.49 0.92 2hrvA1 ILE 38 HG13 -0.20 -0.08 -0.34 -0.04 1.21 0.54 2hrvA1 ILE 38 HG23 -0.50 0.02 -0.11 -0.04 0.93 0.29 2hrvA1 ILE 38 HD13 -0.13 0.01 -0.08 -0.04 0.88 0.64 2hrvA1 TYR 39 H -0.43 0.58 0.38 -0.55 8.29 8.27 2hrvA1 TYR 39 HA -0.05 0.01 0.83 -0.75 4.56 4.59 2hrvA1 TYR 39 HB2 0.06 0.14 0.13 -0.04 3.06 3.35 2hrvA1 TYR 39 HB3 0.11 -0.06 -0.11 -0.04 2.98 2.87 2hrvA1 TYR 39 HD2 0.16 0.14 -0.28 -0.04 7.15 7.13 2hrvA1 TYR 39 HE2 -0.01 -0.02 -0.14 -0.04 6.85 6.65 2hrvA1 ARG 40 H 0.14 0.15 0.21 -0.55 8.46 8.41 2hrvA1 ARG 40 HA 0.01 0.35 0.84 -0.75 4.34 4.78 2hrvA1 ARG 40 HB2 0.07 -0.01 0.16 -0.04 1.90 2.08 2hrvA1 ARG 40 HB3 0.05 0.05 0.06 -0.04 1.80 1.92 2hrvA1 ARG 40 HG2 0.02 -0.09 0.03 -0.04 1.67 1.60 2hrvA1 ARG 40 HG3 0.03 0.00 0.05 -0.04 1.67 1.71 2hrvA1 ARG 40 HD2 0.02 0.25 0.09 -0.04 3.22 3.54 2hrvA1 ARG 40 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 2hrvA1 THR 41 H 0.04 0.61 0.39 -0.55 8.28 8.77 2hrvA1 THR 41 HA 0.07 0.14 0.88 -0.75 4.39 4.73 2hrvA1 THR 41 HB -0.14 0.02 -0.21 -0.04 4.32 3.96 2hrvA1 THR 41 HG23 0.01 0.06 -0.20 -0.04 1.22 1.05 2hrvA1 ASN 42 H 0.03 0.11 0.13 -0.55 8.53 8.26 2hrvA1 ASN 42 HA 0.04 0.18 0.61 -0.75 4.76 4.84 2hrvA1 ASN 42 HB2 0.03 0.01 0.11 -0.04 2.88 2.99 2hrvA1 ASN 42 HB3 0.03 -0.00 0.05 -0.04 2.79 2.83 2hrvA1 ASN 42 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.93 2hrvA1 ASN 42 HD22 0.02 0.00 -0.05 -0.04 7.74 7.68 2hrvA1 THR 43 H 0.10 0.04 -0.13 -0.55 8.28 7.73 2hrvA1 THR 43 HA 0.07 0.20 0.90 -0.75 4.39 4.81 2hrvA1 THR 43 HB 0.12 0.06 0.02 -0.04 4.32 4.48 2hrvA1 THR 43 HG23 0.06 -0.01 -0.10 -0.04 1.22 1.13 2hrvA1 VAL 44 H 0.04 0.13 0.09 -0.55 8.24 7.96 2hrvA1 VAL 44 HA 0.02 0.29 0.67 -0.75 4.13 4.36 2hrvA1 VAL 44 HB -0.02 -0.03 0.08 -0.04 2.12 2.11 2hrvA1 VAL 44 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 2hrvA1 VAL 44 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.82 2hrvA1 GLY 45 H -0.45 0.62 0.17 -0.55 8.43 8.22 2hrvA1 GLY 45 HA2 -0.53 0.10 0.74 -0.51 4.01 3.81 2hrvA1 GLY 45 HA3 -1.10 0.06 0.20 -0.51 4.01 2.66 2hrvA1 ASP 46 H -0.08 0.12 0.21 -0.55 8.40 8.10 2hrvA1 ASP 46 HA -0.02 0.21 1.02 -0.75 4.63 5.09 2hrvA1 ASP 46 HB2 -0.01 -0.01 0.19 -0.04 2.71 2.84 2hrvA1 ASP 46 HB3 -0.03 0.00 0.03 -0.04 2.70 2.66 2hrvA1 ASP 47 H 0.02 0.43 0.14 -0.55 8.40 8.43 2hrvA1 ASP 47 HA 0.04 0.10 0.60 -0.75 4.63 4.61 2hrvA1 ASP 47 HB2 0.06 -0.01 -0.21 -0.04 2.71 2.51 2hrvA1 ASP 47 HB3 0.02 -0.05 0.02 -0.04 2.70 2.65 2hrvA1 TYR 48 H 0.08 0.15 0.18 -0.55 8.29 8.15 2hrvA1 TYR 48 HA -0.04 0.13 0.78 -0.75 4.56 4.68 2hrvA1 TYR 48 HB2 -0.01 0.10 -0.13 -0.04 3.06 2.97 2hrvA1 TYR 48 HB3 -0.02 -0.01 0.14 -0.04 2.98 3.04 2hrvA1 TYR 48 HD2 -0.00 0.07 -0.05 -0.04 7.15 7.13 2hrvA1 TYR 48 HE2 0.01 -0.07 -0.09 -0.04 6.85 6.66 2hrvA1 ILE 49 H -0.59 0.19 0.05 -0.55 8.25 7.36 2hrvA1 ILE 49 HA -0.34 0.42 0.89 -0.75 4.18 4.40 2hrvA1 ILE 49 HB -0.84 -0.03 0.07 -0.04 1.89 1.05 2hrvA1 ILE 49 HG12 -0.33 0.10 -0.14 -0.04 1.49 1.08 2hrvA1 ILE 49 HG13 -0.35 -0.16 -0.21 -0.04 1.21 0.45 2hrvA1 ILE 49 HG23 -0.31 0.10 -0.22 -0.04 0.93 0.45 2hrvA1 ILE 49 HD13 -0.77 -0.00 -0.16 -0.04 0.88 -0.09 2hrvA1 PRO 50 HA -0.32 0.16 0.47 -0.51 4.44 4.24 2hrvA1 PRO 50 HB2 -0.05 -0.15 0.03 -0.04 2.28 2.07 2hrvA1 PRO 50 HB3 0.18 0.13 -0.15 -0.04 2.02 2.15 2hrvA1 PRO 50 HG2 -0.04 -0.03 -0.20 -0.04 2.03 1.72 2hrvA1 PRO 50 HG3 0.08 -0.10 -0.22 -0.04 2.03 1.74 2hrvA1 PRO 50 HD2 -0.16 0.30 -0.03 -0.04 3.68 3.75 2hrvA1 PRO 50 HD3 -0.10 0.16 -0.07 -0.04 3.65 3.60 2hrvA1 SER 51 H -0.07 0.09 0.02 -0.55 8.46 7.95 2hrvA1 SER 51 HA -0.03 0.27 0.76 -0.75 4.49 4.73 2hrvA1 SER 51 HB2 0.01 0.03 0.16 -0.04 3.95 4.11 2hrvA1 SER 51 HB3 0.02 0.11 -0.13 -0.04 3.93 3.89 2hrvA1 CYS 52 H -0.08 0.06 -0.16 -0.55 8.50 7.78 2hrvA1 CYS 52 HA -0.08 0.19 0.62 -0.75 4.58 4.56 2hrvA1 CYS 52 HB2 -0.06 -0.13 0.17 -0.04 2.97 2.92 2hrvA1 CYS 52 HB3 -0.43 0.04 0.05 -0.04 2.97 2.59 2hrvA1 ASP 53 H 0.01 0.09 0.11 -0.55 8.40 8.06 2hrvA1 ASP 53 HA 0.00 0.29 0.86 -0.75 4.63 5.03 2hrvA1 ASP 53 HB2 0.00 0.03 0.14 -0.04 2.71 2.84 2hrvA1 ASP 53 HB3 0.01 0.06 -0.08 -0.04 2.70 2.65 2hrvA1 CYS 54 H 0.05 -0.04 -0.07 -0.55 8.50 7.89 2hrvA1 CYS 54 HA 0.03 0.00 0.37 -0.75 4.58 4.23 2hrvA1 CYS 54 HB2 0.05 0.02 -0.01 -0.04 2.97 2.99 2hrvA1 CYS 54 HB3 0.02 0.06 0.04 -0.04 2.97 3.05 2hrvA1 THR 55 H -0.00 -0.09 0.28 -0.55 8.28 7.91 2hrvA1 THR 55 HA -0.04 0.22 0.83 -0.75 4.39 4.65 2hrvA1 THR 55 HB -0.03 0.17 0.21 -0.04 4.32 4.64 2hrvA1 THR 55 HG23 -0.03 0.03 -0.03 -0.04 1.22 1.15 2hrvA1 GLN 56 H -0.01 -0.13 0.21 -0.55 8.47 8.00 2hrvA1 GLN 56 HA -0.01 0.13 0.74 -0.75 4.36 4.47 2hrvA1 GLN 56 HB2 -0.01 -0.01 0.17 -0.04 2.15 2.26 2hrvA1 GLN 56 HB3 -0.02 -0.10 0.27 -0.04 2.02 2.13 2hrvA1 GLN 56 HG2 -0.01 0.09 -0.17 -0.04 2.40 2.28 2hrvA1 GLN 56 HG3 -0.00 0.03 0.05 -0.04 2.39 2.43 2hrvA1 GLN 56 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 2hrvA1 GLN 56 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.68 2hrvA1 ALA 57 H -0.00 0.73 0.45 -0.55 8.40 9.03 2hrvA1 ALA 57 HA -0.01 0.20 1.07 -0.75 4.34 4.85 2hrvA1 ALA 57 HB3 -0.08 -0.04 -0.16 -0.04 1.41 1.09 2hrvA1 THR 58 H 0.04 0.40 0.34 -0.55 8.28 8.51 2hrvA1 THR 58 HA 0.20 0.24 0.72 -0.75 4.39 4.79 2hrvA1 THR 58 HB 0.09 0.03 -0.09 -0.04 4.32 4.31 2hrvA1 THR 58 HG23 0.12 0.02 -0.11 -0.04 1.22 1.20 2hrvA1 TYR 59 H 0.21 0.50 0.30 -0.55 8.29 8.75 2hrvA1 TYR 59 HA 0.07 0.35 1.08 -0.75 4.56 5.30 2hrvA1 TYR 59 HB2 0.20 0.11 -0.13 -0.04 3.06 3.21 2hrvA1 TYR 59 HB3 -0.05 -0.12 -0.29 -0.04 2.98 2.48 2hrvA1 TYR 59 HD2 0.14 0.07 -0.28 -0.04 7.15 7.04 2hrvA1 TYR 59 HE2 -0.03 0.04 -0.15 -0.04 6.85 6.66 2hrvA1 TYR 60 H -0.02 0.53 0.20 -0.55 8.29 8.46 2hrvA1 TYR 60 HA -0.99 0.09 0.56 -0.75 4.56 3.47 2hrvA1 TYR 60 HB2 -0.82 0.11 0.08 -0.04 3.06 2.39 2hrvA1 TYR 60 HB3 -0.19 -0.14 0.21 -0.04 2.98 2.81 2hrvA1 TYR 60 HD2 -0.18 -0.05 -0.21 -0.04 7.15 6.68 2hrvA1 TYR 60 HE2 0.00 0.04 -0.21 -0.04 6.85 6.64 2hrvA1 CYS 61 H -0.53 0.68 0.21 -0.55 8.50 8.31 2hrvA1 CYS 61 HA -0.22 0.13 0.81 -0.75 4.58 4.55 2hrvA1 CYS 61 HB2 -0.49 0.11 -0.03 -0.04 2.97 2.52 2hrvA1 CYS 61 HB3 -0.13 0.12 0.18 -0.04 2.97 3.10 2hrvA1 LYS 62 H -0.35 0.29 0.07 -0.55 8.42 7.87 2hrvA1 LYS 62 HA -0.65 0.09 0.39 -0.75 4.32 3.40 2hrvA1 LYS 62 HB2 -0.04 0.09 0.10 -0.04 1.87 1.98 2hrvA1 LYS 62 HB3 -0.03 -0.06 0.07 -0.04 1.79 1.73 2hrvA1 LYS 62 HG2 0.07 0.18 -0.03 -0.04 1.46 1.64 2hrvA1 LYS 62 HG3 0.04 -0.04 -0.32 -0.04 1.46 1.10 2hrvA1 LYS 62 HD2 0.16 -0.06 0.06 -0.04 1.69 1.81 2hrvA1 LYS 62 HD3 0.24 0.06 0.02 -0.04 1.68 1.96 2hrvA1 LYS 62 HE2 0.08 -0.03 -0.03 -0.04 2.99 2.97 2hrvA1 LYS 62 HE3 0.12 -0.01 0.00 -0.04 2.99 3.06 2hrvA1 HIS 63 H 0.04 0.07 -0.15 -0.55 8.41 7.82 2hrvA1 HIS 63 HA -0.02 0.15 0.32 -0.75 4.63 4.32 2hrvA1 HIS 63 HB2 -0.01 0.04 0.05 -0.04 3.26 3.30 2hrvA1 HIS 63 HB3 -0.02 0.02 -0.01 -0.04 3.20 3.15 2hrvA1 HIS 63 HD2 -0.00 0.04 -0.21 -0.04 6.97 6.75 2hrvA1 HIS 63 HE1 -0.07 -0.05 -0.41 -0.04 7.75 7.17 2hrvA1 LYS 64 H -0.43 0.13 -0.48 -0.55 8.42 7.08 2hrvA1 LYS 64 HA -0.10 0.17 0.76 -0.75 4.32 4.39 2hrvA1 LYS 64 HB2 -0.10 0.04 0.01 -0.04 1.87 1.77 2hrvA1 LYS 64 HB3 0.00 0.02 0.03 -0.04 1.79 1.80 2hrvA1 LYS 64 HG2 -0.78 -0.11 -0.19 -0.04 1.46 0.33 2hrvA1 LYS 64 HG3 0.02 0.00 -0.06 -0.04 1.46 1.38 2hrvA1 LYS 64 HD2 0.04 0.01 -0.00 -0.04 1.69 1.70 2hrvA1 LYS 64 HD3 -0.02 0.11 -0.01 -0.04 1.68 1.71 2hrvA1 LYS 64 HE2 0.09 0.00 -0.03 -0.04 2.99 3.00 2hrvA1 LYS 64 HE3 0.17 -0.02 -0.09 -0.04 2.99 3.01 2hrvA1 ASN 65 H -0.19 0.19 -0.29 -0.55 8.53 7.70 2hrvA1 ASN 65 HA -0.01 -0.01 0.31 -0.75 4.76 4.30 2hrvA1 ASN 65 HB2 0.05 0.05 -0.05 -0.04 2.88 2.88 2hrvA1 ASN 65 HB3 0.04 0.08 0.04 -0.04 2.79 2.90 2hrvA1 ASN 65 HD21 0.07 -0.06 0.04 -0.04 7.03 7.04 2hrvA1 ASN 65 HD22 0.05 0.01 0.05 -0.04 7.74 7.81 2hrvA1 ARG 66 H -0.15 0.32 -0.09 -0.55 8.46 7.98 2hrvA1 ARG 66 HA 0.16 0.08 0.52 -0.75 4.34 4.35 2hrvA1 ARG 66 HB2 -0.13 -0.02 0.10 -0.04 1.90 1.82 2hrvA1 ARG 66 HB3 -0.04 0.12 -0.03 -0.04 1.80 1.81 2hrvA1 ARG 66 HG2 -0.08 0.23 -0.31 -0.04 1.67 1.47 2hrvA1 ARG 66 HG3 -0.23 -0.08 -0.25 -0.04 1.67 1.08 2hrvA1 ARG 66 HD2 -0.18 -0.01 -0.03 -0.04 3.22 2.95 2hrvA1 ARG 66 HD3 -0.21 -0.06 -0.05 -0.04 3.22 2.85 2hrvA1 TYR 67 H 0.17 0.12 0.13 -0.55 8.29 8.16 2hrvA1 TYR 67 HA -0.01 0.30 0.82 -0.75 4.56 4.91 2hrvA1 TYR 67 HB2 -0.04 -0.04 0.06 -0.04 3.06 3.01 2hrvA1 TYR 67 HB3 -0.03 0.01 -0.10 -0.04 2.98 2.83 2hrvA1 TYR 67 HD2 0.07 -0.05 -0.22 -0.04 7.15 6.91 2hrvA1 TYR 67 HE2 -0.03 0.02 -0.19 -0.04 6.85 6.61 2hrvA1 PHE 68 H -0.01 0.45 0.32 -0.55 8.34 8.55 2hrvA1 PHE 68 HA -0.04 0.18 0.88 -0.75 4.62 4.89 2hrvA1 PHE 68 HB2 -0.48 -0.04 0.08 -0.04 3.15 2.67 2hrvA1 PHE 68 HB3 -0.00 0.18 0.04 -0.04 3.06 3.23 2hrvA1 PHE 68 HD2 -0.25 0.04 -0.08 -0.04 7.28 6.95 2hrvA1 PHE 68 HE2 -0.15 -0.05 -0.05 -0.04 7.38 7.09 2hrvA1 PHE 68 HZ -0.11 -0.04 -0.04 -0.04 7.32 7.09 2hrvA1 PRO 69 HA 0.12 0.18 0.78 -0.51 4.44 5.01 2hrvA1 PRO 69 HB2 0.06 0.01 0.07 -0.04 2.28 2.38 2hrvA1 PRO 69 HB3 0.05 0.00 0.13 -0.04 2.02 2.16 2hrvA1 PRO 69 HG2 0.09 0.02 0.08 -0.04 2.03 2.18 2hrvA1 PRO 69 HG3 0.04 0.02 0.08 -0.04 2.03 2.13 2hrvA1 PRO 69 HD2 0.11 0.09 0.26 -0.04 3.68 4.11 2hrvA1 PRO 69 HD3 0.01 0.13 0.14 -0.04 3.65 3.89 2hrvA1 ILE 70 H 0.10 0.71 0.19 -0.55 8.25 8.69 2hrvA1 ILE 70 HA 0.10 0.09 0.49 -0.75 4.18 4.11 2hrvA1 ILE 70 HB 0.33 0.17 -0.33 -0.04 1.89 2.02 2hrvA1 ILE 70 HG12 0.03 -0.01 -0.42 -0.04 1.49 1.04 2hrvA1 ILE 70 HG13 0.07 0.08 0.06 -0.04 1.21 1.38 2hrvA1 ILE 70 HG23 0.07 -0.04 -0.39 -0.04 0.93 0.54 2hrvA1 ILE 70 HD13 0.03 -0.05 -0.38 -0.04 0.88 0.44 2hrvA1 THR 71 H 0.03 0.19 0.16 -0.55 8.28 8.11 2hrvA1 THR 71 HA -0.00 0.25 1.04 -0.75 4.39 4.92 2hrvA1 THR 71 HB 0.01 -0.04 0.21 -0.04 4.32 4.45 2hrvA1 THR 71 HG23 -0.01 0.00 -0.09 -0.04 1.22 1.08 2hrvA1 VAL 72 H -0.04 0.58 0.26 -0.55 8.24 8.49 2hrvA1 VAL 72 HA -0.01 0.35 1.10 -0.75 4.13 4.81 2hrvA1 VAL 72 HB -0.05 -0.06 -0.12 -0.04 2.12 1.84 2hrvA1 VAL 72 HG13 -0.15 -0.01 -0.44 -0.04 0.97 0.32 2hrvA1 VAL 72 HG23 -0.10 0.02 -0.12 -0.04 0.95 0.71 2hrvA1 THR 73 H -0.05 0.68 0.38 -0.55 8.28 8.75 2hrvA1 THR 73 HA -0.12 0.12 0.92 -0.75 4.39 4.55 2hrvA1 THR 73 HB -0.15 -0.02 0.11 -0.04 4.32 4.22 2hrvA1 THR 73 HG23 -0.33 0.05 -0.04 -0.04 1.22 0.86 2hrvA1 SER 74 H -0.17 0.11 0.14 -0.55 8.46 7.99 2hrvA1 SER 74 HA -0.13 0.23 0.65 -0.75 4.49 4.49 2hrvA1 SER 74 HB2 -0.09 -0.05 0.08 -0.04 3.95 3.86 2hrvA1 SER 74 HB3 -0.02 -0.02 -0.01 -0.04 3.93 3.85 2hrvA1 HIS 75 H 0.01 0.58 0.18 -0.55 8.41 8.64 2hrvA1 HIS 75 HA -0.09 0.08 0.70 -0.75 4.63 4.57 2hrvA1 HIS 75 HB2 -0.07 -0.05 -0.10 -0.04 3.26 3.00 2hrvA1 HIS 75 HB3 -0.11 0.15 -0.10 -0.04 3.20 3.10 2hrvA1 HIS 75 HD2 -0.16 -0.05 0.10 -0.04 6.97 6.81 2hrvA1 HIS 75 HE1 -0.25 -0.04 -0.10 -0.04 7.75 7.32 2hrvA1 ASP 76 H 0.03 0.19 0.13 -0.55 8.40 8.20 2hrvA1 ASP 76 HA 0.25 0.03 0.50 -0.75 4.63 4.65 2hrvA1 ASP 76 HB2 0.17 0.00 0.14 -0.04 2.71 2.99 2hrvA1 ASP 76 HB3 0.45 0.02 0.07 -0.04 2.70 3.19 2hrvA1 TRP 77 H -0.24 0.21 -0.05 -0.55 7.97 7.34 2hrvA1 TRP 77 HA -0.14 0.33 0.73 -0.75 4.62 4.78 2hrvA1 TRP 77 HB2 -0.67 -0.00 0.01 -0.04 3.23 2.52 2hrvA1 TRP 77 HB3 -0.96 0.06 -0.06 -0.04 3.23 2.23 2hrvA1 TRP 77 HD1 0.09 -0.05 -0.24 -0.04 7.22 6.98 2hrvA1 TRP 77 HE1 0.05 0.01 -0.03 -0.04 10.20 10.19 2hrvA1 TRP 77 HE3 -0.20 0.01 -0.25 -0.04 7.59 7.11 2hrvA1 TRP 77 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 2hrvA1 TRP 77 HZ3 -0.10 -0.02 -0.09 -0.04 7.13 6.89 2hrvA1 TRP 77 HH2 -0.03 0.01 -0.04 -0.04 7.19 7.09 2hrvA1 TYR 78 H 0.11 0.57 0.31 -0.55 8.29 8.73 2hrvA1 TYR 78 HA -0.21 0.02 0.55 -0.75 4.56 4.17 2hrvA1 TYR 78 HB2 -0.28 0.06 -0.36 -0.04 3.06 2.44 2hrvA1 TYR 78 HB3 -0.12 0.02 -0.16 -0.04 2.98 2.67 2hrvA1 TYR 78 HD2 -0.33 0.05 -0.02 -0.04 7.15 6.82 2hrvA1 TYR 78 HE2 -0.23 -0.03 -0.00 -0.04 6.85 6.54 2hrvA1 GLU 79 H -0.88 0.10 0.14 -0.55 8.60 7.41 2hrvA1 GLU 79 HA -0.19 0.11 0.54 -0.75 4.29 3.99 2hrvA1 GLU 79 HB2 -0.28 -0.02 0.08 -0.04 2.09 1.83 2hrvA1 GLU 79 HB3 -0.56 -0.02 0.07 -0.04 1.99 1.44 2hrvA1 GLU 79 HG2 -0.17 -0.02 -0.08 -0.04 2.34 2.03 2hrvA1 GLU 79 HG3 -0.18 0.01 -0.26 -0.04 2.34 1.86 2hrvA1 ILE 80 H -0.26 0.62 0.32 -0.55 8.25 8.39 2hrvA1 ILE 80 HA -0.06 0.07 0.81 -0.75 4.18 4.26 2hrvA1 ILE 80 HB -0.74 0.06 0.04 -0.04 1.89 1.21 2hrvA1 ILE 80 HG12 -0.14 0.07 -0.37 -0.04 1.49 1.02 2hrvA1 ILE 80 HG13 -0.02 -0.03 -0.19 -0.04 1.21 0.93 2hrvA1 ILE 80 HG23 0.09 0.04 -0.19 -0.04 0.93 0.83 2hrvA1 ILE 80 HD13 0.12 0.04 -0.16 -0.04 0.88 0.83 2hrvA1 GLN 81 H -0.04 0.09 0.05 -0.55 8.47 8.03 2hrvA1 GLN 81 HA -0.04 -0.04 0.47 -0.75 4.36 4.00 2hrvA1 GLN 81 HB2 -0.03 0.05 0.09 -0.04 2.15 2.22 2hrvA1 GLN 81 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 2hrvA1 GLN 81 HG2 -0.04 -0.03 0.03 -0.04 2.40 2.32 2hrvA1 GLN 81 HG3 -0.03 0.02 0.04 -0.04 2.39 2.37 2hrvA1 GLN 81 HE21 -0.08 0.01 -0.10 -0.04 6.97 6.75 2hrvA1 GLN 81 HE22 -0.10 0.00 -0.16 -0.04 7.69 7.39 2hrvA1 GLU 82 H -0.01 -0.03 0.18 -0.55 8.60 8.19 2hrvA1 GLU 82 HA 0.04 0.21 0.16 -0.75 4.29 3.95 2hrvA1 GLU 82 HB2 -0.02 0.11 0.18 -0.04 2.09 2.32 2hrvA1 GLU 82 HB3 0.00 -0.24 0.25 -0.04 1.99 1.97 2hrvA1 GLU 82 HG2 -0.02 -0.09 0.11 -0.04 2.34 2.30 2hrvA1 GLU 82 HG3 -0.04 0.06 -0.17 -0.04 2.34 2.16 2hrvA1 SER 83 H -0.10 0.53 0.28 -0.55 8.46 8.62 2hrvA1 SER 83 HA -0.17 0.17 0.68 -0.75 4.49 4.41 2hrvA1 SER 83 HB2 -0.63 -0.17 0.27 -0.04 3.95 3.37 2hrvA1 SER 83 HB3 -0.33 0.22 -0.03 -0.04 3.93 3.75 2hrvA1 GLU 84 H -0.41 0.14 0.19 -0.55 8.60 7.98 2hrvA1 GLU 84 HA -0.09 0.19 0.65 -0.75 4.29 4.29 2hrvA1 GLU 84 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.08 2hrvA1 GLU 84 HB3 -0.01 0.05 0.13 -0.04 1.99 2.12 2hrvA1 GLU 84 HG2 -0.05 0.06 -0.00 -0.04 2.34 2.30 2hrvA1 GLU 84 HG3 -0.10 -0.06 0.06 -0.04 2.34 2.20 2hrvA1 TYR 85 H -0.79 -0.11 -0.06 -0.55 8.29 6.78 2hrvA1 TYR 85 HA -0.04 0.27 0.92 -0.75 4.56 4.95 2hrvA1 TYR 85 HB2 -0.31 0.05 0.05 -0.04 3.06 2.81 2hrvA1 TYR 85 HB3 -0.09 0.04 -0.06 -0.04 2.98 2.83 2hrvA1 TYR 85 HD2 -0.69 0.04 -0.17 -0.04 7.15 6.29 2hrvA1 TYR 85 HE2 -0.21 0.01 0.01 -0.04 6.85 6.62 2hrvA1 TYR 86 H -0.35 -0.06 -0.01 -0.55 8.29 7.32 2hrvA1 TYR 86 HA -0.02 0.25 0.86 -0.75 4.56 4.89 2hrvA1 TYR 86 HB2 0.01 -0.09 0.01 -0.04 3.06 2.95 2hrvA1 TYR 86 HB3 -0.17 0.21 -0.09 -0.04 2.98 2.88 2hrvA1 TYR 86 HD2 0.09 0.15 0.05 -0.04 7.15 7.40 2hrvA1 TYR 86 HE2 0.08 -0.01 -0.01 -0.04 6.85 6.88 2hrvA1 PRO 87 HA 0.03 0.00 0.60 -0.51 4.44 4.56 2hrvA1 PRO 87 HB2 0.03 0.02 0.12 -0.04 2.28 2.41 2hrvA1 PRO 87 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2hrvA1 PRO 87 HG2 0.02 0.15 -0.10 -0.04 2.03 2.06 2hrvA1 PRO 87 HG3 0.01 0.02 0.03 -0.04 2.03 2.06 2hrvA1 PRO 87 HD2 -0.01 0.10 0.16 -0.04 3.68 3.89 2hrvA1 PRO 87 HD3 0.08 0.16 0.08 -0.04 3.65 3.93 2hrvA1 LYS 88 H 0.04 0.02 0.18 -0.55 8.42 8.11 2hrvA1 LYS 88 HA 0.04 0.19 0.42 -0.75 4.32 4.22 2hrvA1 LYS 88 HB2 0.01 0.00 0.11 -0.04 1.87 1.96 2hrvA1 LYS 88 HB3 -0.01 0.02 0.07 -0.04 1.79 1.82 2hrvA1 LYS 88 HG2 -0.01 -0.18 0.20 -0.04 1.46 1.43 2hrvA1 LYS 88 HG3 0.01 -0.03 0.22 -0.04 1.46 1.61 2hrvA1 LYS 88 HD2 -0.01 0.02 0.06 -0.04 1.69 1.72 2hrvA1 LYS 88 HD3 -0.02 0.02 0.04 -0.04 1.68 1.68 2hrvA1 LYS 88 HE2 -0.01 0.01 0.07 -0.04 2.99 3.02 2hrvA1 LYS 88 HE3 -0.01 0.02 0.04 -0.04 2.99 3.00 2hrvA1 HIS 89 H -0.10 0.59 0.35 -0.55 8.41 8.71 2hrvA1 HIS 89 HA -0.01 0.01 0.49 -0.75 4.63 4.37 2hrvA1 HIS 89 HB2 -0.03 -0.05 0.11 -0.04 3.26 3.25 2hrvA1 HIS 89 HB3 -0.04 0.15 -0.27 -0.04 3.20 2.99 2hrvA1 HIS 89 HD2 0.00 0.25 -0.36 -0.04 6.97 6.82 2hrvA1 HIS 89 HE1 0.22 -0.04 -0.17 -0.04 7.75 7.71 2hrvA1 ILE 90 H 0.08 0.16 0.17 -0.55 8.25 8.11 2hrvA1 ILE 90 HA -0.09 0.16 0.77 -0.75 4.18 4.26 2hrvA1 ILE 90 HB 0.04 -0.01 0.10 -0.04 1.89 1.97 2hrvA1 ILE 90 HG12 -0.01 -0.05 -0.07 -0.04 1.49 1.31 2hrvA1 ILE 90 HG13 -0.05 0.01 -0.05 -0.04 1.21 1.08 2hrvA1 ILE 90 HG23 -0.22 -0.01 -0.19 -0.04 0.93 0.48 2hrvA1 ILE 90 HD13 0.08 -0.00 -0.17 -0.04 0.88 0.75 2hrvA1 GLN 91 H -0.03 0.58 0.32 -0.55 8.47 8.79 2hrvA1 GLN 91 HA 0.34 0.27 0.95 -0.75 4.36 5.16 2hrvA1 GLN 91 HB2 0.15 -0.02 -0.19 -0.04 2.15 2.04 2hrvA1 GLN 91 HB3 0.14 -0.04 -0.08 -0.04 2.02 2.00 2hrvA1 GLN 91 HG2 0.27 0.11 -0.03 -0.04 2.40 2.71 2hrvA1 GLN 91 HG3 0.32 0.11 0.03 -0.04 2.39 2.81 2hrvA1 GLN 91 HE21 0.26 -0.07 -0.20 -0.04 6.97 6.92 2hrvA1 GLN 91 HE22 0.23 0.13 -0.21 -0.04 7.69 7.80 2hrvA1 TYR 92 H 0.48 0.63 0.31 -0.55 8.29 9.16 2hrvA1 TYR 92 HA 0.30 0.20 1.20 -0.75 4.56 5.50 2hrvA1 TYR 92 HB2 0.21 -0.08 -0.05 -0.04 3.06 3.10 2hrvA1 TYR 92 HB3 0.23 0.04 0.16 -0.04 2.98 3.37 2hrvA1 TYR 92 HD2 0.17 0.10 -0.04 -0.04 7.15 7.33 2hrvA1 TYR 92 HE2 -0.16 0.02 -0.10 -0.04 6.85 6.57 2hrvA1 ASN 93 H 0.37 0.62 0.35 -0.55 8.53 9.33 2hrvA1 ASN 93 HA 0.33 -0.01 0.40 -0.75 4.76 4.73 2hrvA1 ASN 93 HB2 0.46 0.19 0.07 -0.04 2.88 3.56 2hrvA1 ASN 93 HB3 0.39 0.01 0.24 -0.04 2.79 3.40 2hrvA1 ASN 93 HD21 0.22 -0.01 -0.07 -0.04 7.03 7.12 2hrvA1 ASN 93 HD22 0.43 0.00 -0.32 -0.04 7.74 7.81 2hrvA1 LEU 94 H 0.19 0.50 0.08 -0.55 8.37 8.60 2hrvA1 LEU 94 HA 0.15 0.34 0.99 -0.75 4.35 5.08 2hrvA1 LEU 94 HB2 0.15 -0.02 -0.13 -0.04 1.64 1.60 2hrvA1 LEU 94 HB3 0.12 -0.02 -0.10 -0.04 1.64 1.60 2hrvA1 LEU 94 HG 0.20 -0.03 -0.65 -0.04 1.64 1.12 2hrvA1 LEU 94 HD13 0.14 -0.03 -0.25 -0.04 0.93 0.75 2hrvA1 LEU 94 HD23 0.16 0.01 -0.27 -0.04 0.89 0.75 2hrvA1 LEU 95 H 0.16 0.53 0.29 -0.55 8.37 8.80 2hrvA1 LEU 95 HA 0.00 0.23 0.68 -0.75 4.35 4.50 2hrvA1 LEU 95 HB2 0.12 -0.05 -0.10 -0.04 1.64 1.57 2hrvA1 LEU 95 HB3 -0.02 -0.00 -0.16 -0.04 1.64 1.42 2hrvA1 LEU 95 HG -0.03 -0.02 -0.44 -0.04 1.64 1.11 2hrvA1 LEU 95 HD13 -0.09 0.00 -0.24 -0.04 0.93 0.56 2hrvA1 LEU 95 HD23 -0.08 0.02 -0.17 -0.04 0.89 0.62 2hrvA1 ILE 96 H 0.03 0.54 0.27 -0.55 8.25 8.54 2hrvA1 ILE 96 HA 0.12 0.35 1.04 -0.75 4.18 4.93 2hrvA1 ILE 96 HB 0.09 0.01 0.01 -0.04 1.89 1.96 2hrvA1 ILE 96 HG12 -0.03 0.02 -0.12 -0.04 1.49 1.33 2hrvA1 ILE 96 HG13 0.08 -0.11 -0.57 -0.04 1.21 0.57 2hrvA1 ILE 96 HG23 -0.02 0.00 -0.10 -0.04 0.93 0.77 2hrvA1 ILE 96 HD13 -0.60 0.00 -0.15 -0.04 0.88 0.09 2hrvA1 GLY 97 H 0.10 0.50 0.32 -0.55 8.43 8.81 2hrvA1 GLY 97 HA2 0.07 0.08 0.54 -0.51 4.01 4.19 2hrvA1 GLY 97 HA3 0.05 0.13 0.34 -0.51 4.01 4.01 2hrvA1 GLU 98 H -0.05 0.14 0.23 -0.55 8.60 8.38 2hrvA1 GLU 98 HA -0.49 0.19 0.94 -0.75 4.29 4.18 2hrvA1 GLU 98 HB2 -0.10 -0.04 0.14 -0.04 2.09 2.04 2hrvA1 GLU 98 HB3 -0.27 0.10 0.13 -0.04 1.99 1.91 2hrvA1 GLU 98 HG2 -0.48 0.01 -0.01 -0.04 2.34 1.83 2hrvA1 GLU 98 HG3 -0.08 -0.05 0.12 -0.04 2.34 2.28 2hrvA1 GLY 99 H -0.17 0.63 0.17 -0.55 8.43 8.51 2hrvA1 GLY 99 HA2 -0.09 0.02 0.31 -0.51 4.01 3.75 2hrvA1 GLY 99 HA3 0.03 0.11 0.36 -0.51 4.01 4.00 2hrvA1 PRO 100 HA -0.03 0.04 0.49 -0.51 4.44 4.43 2hrvA1 PRO 100 HB2 0.07 -0.00 -0.06 -0.04 2.28 2.24 2hrvA1 PRO 100 HB3 -0.05 0.02 0.06 -0.04 2.02 2.00 2hrvA1 PRO 100 HG2 -0.73 0.01 -0.01 -0.04 2.03 1.26 2hrvA1 PRO 100 HG3 -0.73 0.06 0.01 -0.04 2.03 1.33 2hrvA1 PRO 100 HD2 -0.72 0.15 0.16 -0.04 3.68 3.23 2hrvA1 PRO 100 HD3 -0.35 0.12 0.12 -0.04 3.65 3.50 2hrvA1 CYS 101 H 0.04 0.26 0.12 -0.55 8.50 8.37 2hrvA1 CYS 101 HA 0.13 0.01 0.50 -0.75 4.58 4.46 2hrvA1 CYS 101 HB2 -0.05 0.16 -0.30 -0.04 2.97 2.75 2hrvA1 CYS 101 HB3 -0.03 0.02 -0.03 -0.04 2.97 2.89 2hrvA1 GLU 102 H 0.02 0.20 0.15 -0.55 8.60 8.42 2hrvA1 GLU 102 HA -0.13 0.22 0.76 -0.75 4.29 4.39 2hrvA1 GLU 102 HB2 -0.58 -0.08 -0.02 -0.04 2.09 1.37 2hrvA1 GLU 102 HB3 -0.25 0.11 0.09 -0.04 1.99 1.90 2hrvA1 GLU 102 HG2 -0.81 -0.12 -0.43 -0.04 2.34 0.94 2hrvA1 GLU 102 HG3 -0.79 0.02 -0.07 -0.04 2.34 1.46 2hrvA1 PRO 103 HA 0.07 -0.04 0.48 -0.51 4.44 4.43 2hrvA1 PRO 103 HB2 0.00 0.06 0.10 -0.04 2.28 2.40 2hrvA1 PRO 103 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 2hrvA1 PRO 103 HG2 -0.03 0.08 0.11 -0.04 2.03 2.15 2hrvA1 PRO 103 HG3 -0.02 0.02 0.12 -0.04 2.03 2.12 2hrvA1 PRO 103 HD2 -0.08 0.14 0.23 -0.04 3.68 3.92 2hrvA1 PRO 103 HD3 -0.06 0.18 0.22 -0.04 3.65 3.95 2hrvA1 GLY 104 H 0.09 0.08 0.22 -0.55 8.43 8.27 2hrvA1 GLY 104 HA2 0.06 0.05 0.38 -0.51 4.01 3.98 2hrvA1 GLY 104 HA3 0.05 0.21 0.75 -0.51 4.01 4.51 2hrvA1 ASP 105 H 0.06 0.33 -0.01 -0.55 8.40 8.23 2hrvA1 ASP 105 HA 0.05 0.09 0.65 -0.75 4.63 4.67 2hrvA1 ASP 105 HB2 0.05 0.12 0.12 -0.04 2.71 2.96 2hrvA1 ASP 105 HB3 0.05 0.02 0.10 -0.04 2.70 2.84 2hrvA1 CYS 106 H 0.07 -0.08 -0.16 -0.55 8.50 7.78 2hrvA1 CYS 106 HA 0.04 0.03 0.29 -0.75 4.58 4.19 2hrvA1 CYS 106 HB2 0.03 -0.04 0.03 -0.04 2.97 2.95 2hrvA1 CYS 106 HB3 0.02 0.10 0.02 -0.04 2.97 3.07 2hrvA1 GLY 107 H 0.07 0.45 0.26 -0.55 8.43 8.67 2hrvA1 GLY 107 HA2 0.09 -0.06 0.33 -0.51 4.01 3.86 2hrvA1 GLY 107 HA3 0.09 0.30 0.81 -0.51 4.01 4.69 2hrvA1 GLY 108 H 0.12 0.35 -0.16 -0.55 8.43 8.20 2hrvA1 GLY 108 HA2 0.24 0.07 0.44 -0.51 4.01 4.25 2hrvA1 GLY 108 HA3 0.20 0.19 0.40 -0.51 4.01 4.29 2hrvA1 LYS 109 H 0.16 0.19 0.26 -0.55 8.42 8.48 2hrvA1 LYS 109 HA 0.14 0.23 0.73 -0.75 4.32 4.66 2hrvA1 LYS 109 HB2 0.13 0.02 0.17 -0.04 1.87 2.15 2hrvA1 LYS 109 HB3 0.10 -0.06 0.02 -0.04 1.79 1.80 2hrvA1 LYS 109 HG2 0.04 -0.05 -0.03 -0.04 1.46 1.38 2hrvA1 LYS 109 HG3 0.02 0.19 0.15 -0.04 1.46 1.78 2hrvA1 LYS 109 HD2 0.02 -0.15 0.03 -0.04 1.69 1.54 2hrvA1 LYS 109 HD3 -0.04 0.08 0.10 -0.04 1.68 1.77 2hrvA1 LYS 109 HE2 -0.10 0.29 0.15 -0.04 2.99 3.30 2hrvA1 LYS 109 HE3 0.04 -0.10 0.05 -0.04 2.99 2.93 2hrvA1 LEU 110 H 0.07 0.61 0.33 -0.55 8.37 8.84 2hrvA1 LEU 110 HA 0.03 0.28 0.87 -0.75 4.35 4.77 2hrvA1 LEU 110 HB2 -0.66 0.03 -0.22 -0.04 1.64 0.75 2hrvA1 LEU 110 HB3 -0.20 -0.15 0.02 -0.04 1.64 1.27 2hrvA1 LEU 110 HG -0.27 -0.03 -0.36 -0.04 1.64 0.94 2hrvA1 LEU 110 HD13 -0.63 0.04 -0.27 -0.04 0.93 0.03 2hrvA1 LEU 110 HD23 -0.77 -0.01 -0.30 -0.04 0.89 -0.23 2hrvA1 LEU 111 H 0.07 0.81 0.39 -0.55 8.37 9.09 2hrvA1 LEU 111 HA -0.00 0.07 1.27 -0.75 4.35 4.94 2hrvA1 LEU 111 HB2 0.06 -0.03 -0.02 -0.04 1.64 1.61 2hrvA1 LEU 111 HB3 0.02 0.19 0.02 -0.04 1.64 1.83 2hrvA1 LEU 111 HG 0.05 -0.06 -0.28 -0.04 1.64 1.32 2hrvA1 LEU 111 HD13 0.22 -0.01 -0.23 -0.04 0.93 0.87 2hrvA1 LEU 111 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 2hrvA1 CYS 112 H 0.00 0.46 0.32 -0.55 8.50 8.74 2hrvA1 CYS 112 HA -0.02 0.34 0.83 -0.75 4.58 4.97 2hrvA1 CYS 112 HB2 -0.00 -0.06 0.17 -0.04 2.97 3.03 2hrvA1 CYS 112 HB3 0.00 0.07 -0.09 -0.04 2.97 2.91 2hrvA1 LYS 113 H -0.14 0.15 0.18 -0.55 8.42 8.05 2hrvA1 LYS 113 HA -0.10 0.15 0.36 -0.75 4.32 3.98 2hrvA1 LYS 113 HB2 -0.18 0.05 0.11 -0.04 1.87 1.81 2hrvA1 LYS 113 HB3 -0.15 0.03 0.14 -0.04 1.79 1.76 2hrvA1 LYS 113 HG2 -0.48 -0.11 0.11 -0.04 1.46 0.94 2hrvA1 LYS 113 HG3 -0.90 0.04 -0.15 -0.04 1.46 0.40 2hrvA1 LYS 113 HD2 -0.16 0.04 0.01 -0.04 1.69 1.54 2hrvA1 LYS 113 HD3 -0.14 0.01 0.05 -0.04 1.68 1.56 2hrvA1 LYS 113 HE2 -0.09 -0.06 0.03 -0.04 2.99 2.83 2hrvA1 LYS 113 HE3 -0.13 0.01 -0.01 -0.04 2.99 2.82 2hrvA1 HIS 114 H -0.14 -0.08 -0.33 -0.55 8.41 7.31 2hrvA1 HIS 114 HA 0.03 0.20 0.68 -0.75 4.63 4.79 2hrvA1 HIS 114 HB2 0.05 -0.04 -0.05 -0.04 3.26 3.19 2hrvA1 HIS 114 HB3 0.12 0.03 0.02 -0.04 3.20 3.34 2hrvA1 HIS 114 HD2 0.01 -0.04 0.01 -0.04 6.97 6.90 2hrvA1 HIS 114 HE1 0.01 0.05 -0.01 -0.04 7.75 7.75 2hrvA1 GLY 115 H 0.08 0.11 -0.05 -0.55 8.43 8.02 2hrvA1 GLY 115 HA2 0.09 0.06 0.29 -0.51 4.01 3.93 2hrvA1 GLY 115 HA3 0.17 0.26 0.62 -0.51 4.01 4.55 2hrvA1 VAL 116 H -0.01 0.51 0.33 -0.55 8.24 8.52 2hrvA1 VAL 116 HA -0.01 0.15 0.86 -0.75 4.13 4.37 2hrvA1 VAL 116 HB -0.08 -0.04 0.04 -0.04 2.12 2.00 2hrvA1 VAL 116 HG13 -0.01 -0.02 -0.01 -0.04 0.97 0.89 2hrvA1 VAL 116 HG23 0.01 -0.00 0.03 -0.04 0.95 0.95 2hrvA1 ILE 117 H -0.05 0.66 0.46 -0.55 8.25 8.77 2hrvA1 ILE 117 HA -0.10 0.20 0.96 -0.75 4.18 4.49 2hrvA1 ILE 117 HB -0.07 -0.05 0.02 -0.04 1.89 1.75 2hrvA1 ILE 117 HG12 -0.07 0.04 -0.15 -0.04 1.49 1.27 2hrvA1 ILE 117 HG13 -0.12 0.05 -0.30 -0.04 1.21 0.80 2hrvA1 ILE 117 HG23 -0.03 0.01 -0.27 -0.04 0.93 0.59 2hrvA1 ILE 117 HD13 -0.08 -0.02 -0.28 -0.04 0.88 0.46 2hrvA1 GLY 118 H -0.04 0.34 0.31 -0.55 8.43 8.49 2hrvA1 GLY 118 HA2 0.04 0.15 0.57 -0.51 4.01 4.26 2hrvA1 GLY 118 HA3 0.03 0.07 0.35 -0.51 4.01 3.94 2hrvA1 ILE 119 H 0.18 0.29 0.26 -0.55 8.25 8.42 2hrvA1 ILE 119 HA 0.22 0.45 0.70 -0.75 4.18 4.79 2hrvA1 ILE 119 HB 0.12 -0.05 -0.08 -0.04 1.89 1.85 2hrvA1 ILE 119 HG12 0.10 -0.05 -0.07 -0.04 1.49 1.43 2hrvA1 ILE 119 HG13 0.11 -0.05 -0.08 -0.04 1.21 1.16 2hrvA1 ILE 119 HG23 0.10 0.02 -0.27 -0.04 0.93 0.73 2hrvA1 ILE 119 HD13 0.09 0.02 -0.20 -0.04 0.88 0.75 2hrvA1 VAL 120 H 0.20 0.58 0.14 -0.55 8.24 8.61 2hrvA1 VAL 120 HA -0.35 0.20 0.52 -0.75 4.13 3.74 2hrvA1 VAL 120 HB 0.04 -0.11 0.26 -0.04 2.12 2.26 2hrvA1 VAL 120 HG13 -0.13 -0.01 -0.24 -0.04 0.97 0.55 2hrvA1 VAL 120 HG23 -0.03 0.07 0.00 -0.04 0.95 0.95 2hrvA1 THR 121 H -0.12 0.59 0.43 -0.55 8.28 8.63 2hrvA1 THR 121 HA 0.11 0.12 0.96 -0.75 4.39 4.83 2hrvA1 THR 121 HB 0.13 0.05 -0.08 -0.04 4.32 4.38 2hrvA1 THR 121 HG23 0.10 0.02 -0.39 -0.04 1.22 0.90 2hrvA1 ALA 122 H -0.08 0.35 0.30 -0.55 8.40 8.42 2hrvA1 ALA 122 HA 0.13 0.10 0.58 -0.75 4.34 4.39 2hrvA1 ALA 122 HB3 0.11 0.04 -0.14 -0.04 1.41 1.37 2hrvA1 GLY 123 H 0.02 0.28 0.12 -0.55 8.43 8.31 2hrvA1 GLY 123 HA2 -0.05 0.17 0.97 -0.51 4.01 4.59 2hrvA1 GLY 123 HA3 -0.03 0.01 0.26 -0.51 4.01 3.74 2hrvA1 GLY 124 H 0.01 0.50 0.08 -0.55 8.43 8.47 2hrvA1 GLY 124 HA2 -0.00 0.21 0.89 -0.51 4.01 4.60 2hrvA1 GLY 124 HA3 0.02 -0.06 0.37 -0.51 4.01 3.84 2hrvA1 ASP 125 H 0.04 0.17 0.15 -0.55 8.40 8.22 2hrvA1 ASP 125 HA 0.02 0.18 0.85 -0.75 4.63 4.93 2hrvA1 ASP 125 HB2 0.03 0.04 0.07 -0.04 2.71 2.81 2hrvA1 ASP 125 HB3 0.01 0.03 0.09 -0.04 2.70 2.78 2hrvA1 ASN 126 H 0.02 0.24 0.12 -0.55 8.53 8.36 2hrvA1 ASN 126 HA -0.03 0.03 0.28 -0.75 4.76 4.28 2hrvA1 ASN 126 HB2 0.10 0.21 0.05 -0.04 2.88 3.19 2hrvA1 ASN 126 HB3 -0.07 -0.03 0.13 -0.04 2.79 2.78 2hrvA1 ASN 126 HD21 0.03 -0.01 -0.09 -0.04 7.03 6.93 2hrvA1 ASN 126 HD22 0.07 0.07 -0.15 -0.04 7.74 7.69 2hrvA1 HIS 127 H 0.12 -0.02 -0.88 -0.55 8.41 7.09 2hrvA1 HIS 127 HA -0.04 0.21 1.16 -0.75 4.63 5.22 2hrvA1 HIS 127 HB2 -0.03 -0.14 -0.06 -0.04 3.26 3.00 2hrvA1 HIS 127 HB3 -0.05 0.04 -0.01 -0.04 3.20 3.14 2hrvA1 HIS 127 HD2 -0.03 -0.04 -0.23 -0.04 6.97 6.64 2hrvA1 HIS 127 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.63 2hrvA1 VAL 128 H -0.04 0.62 0.28 -0.55 8.24 8.55 2hrvA1 VAL 128 HA -0.17 0.12 0.97 -0.75 4.13 4.30 2hrvA1 VAL 128 HB -0.21 0.11 -0.33 -0.04 2.12 1.64 2hrvA1 VAL 128 HG13 -0.33 -0.01 -0.25 -0.04 0.97 0.34 2hrvA1 VAL 128 HG23 -0.83 -0.00 -0.16 -0.04 0.95 -0.08 2hrvA1 ALA 129 H -0.27 0.77 0.34 -0.55 8.40 8.70 2hrvA1 ALA 129 HA -0.07 0.35 1.11 -0.75 4.34 4.97 2hrvA1 ALA 129 HB3 -0.01 -0.03 -0.04 -0.04 1.41 1.28 2hrvA1 PHE 130 H 0.21 0.68 0.35 -0.55 8.34 9.03 2hrvA1 PHE 130 HA 0.03 0.16 0.90 -0.75 4.62 4.96 2hrvA1 PHE 130 HB2 -0.02 -0.03 -0.20 -0.04 3.15 2.86 2hrvA1 PHE 130 HB3 0.00 -0.05 -0.21 -0.04 3.06 2.76 2hrvA1 PHE 130 HD2 -0.05 0.09 -0.40 -0.04 7.28 6.88 2hrvA1 PHE 130 HE2 -0.22 0.05 -0.34 -0.04 7.38 6.83 2hrvA1 PHE 130 HZ -1.31 0.04 -0.32 -0.04 7.32 5.69 2hrvA1 ILE 131 H 0.19 0.52 0.26 -0.55 8.25 8.67 2hrvA1 ILE 131 HA 0.18 0.24 0.64 -0.75 4.18 4.49 2hrvA1 ILE 131 HB 0.12 -0.16 0.10 -0.04 1.89 1.90 2hrvA1 ILE 131 HG12 0.15 0.16 0.01 -0.04 1.49 1.77 2hrvA1 ILE 131 HG13 0.13 -0.04 0.02 -0.04 1.21 1.28 2hrvA1 ILE 131 HG23 0.14 0.02 -0.19 -0.04 0.93 0.85 2hrvA1 ILE 131 HD13 0.07 -0.04 -0.10 -0.04 0.88 0.77 2hrvA1 ASP 132 H 0.15 0.87 0.30 -0.55 8.40 9.17 2hrvA1 ASP 132 HA -0.01 0.15 0.62 -0.75 4.63 4.64 2hrvA1 ASP 132 HB2 -0.12 0.05 -0.22 -0.04 2.71 2.38 2hrvA1 ASP 132 HB3 -0.37 -0.04 0.09 -0.04 2.70 2.34 2hrvA1 LEU 133 H 0.02 0.77 0.27 -0.55 8.37 8.87 2hrvA1 LEU 133 HA 0.33 0.08 0.32 -0.75 4.35 4.32 2hrvA1 LEU 133 HB2 -0.10 0.04 -0.23 -0.04 1.64 1.32 2hrvA1 LEU 133 HB3 -0.16 -0.01 -0.11 -0.04 1.64 1.32 2hrvA1 LEU 133 HG 0.04 0.10 -0.15 -0.04 1.64 1.59 2hrvA1 LEU 133 HD13 -0.12 -0.01 -0.28 -0.04 0.93 0.48 2hrvA1 LEU 133 HD23 0.09 -0.00 -0.18 -0.04 0.89 0.76 2hrvA1 ARG 134 H -0.05 0.16 -0.16 -0.55 8.46 7.86 2hrvA1 ARG 134 HA -0.03 0.18 0.35 -0.75 4.34 4.09 2hrvA1 ARG 134 HB2 -0.06 -0.05 -0.03 -0.04 1.90 1.72 2hrvA1 ARG 134 HB3 0.02 0.02 0.01 -0.04 1.80 1.80 2hrvA1 ARG 134 HG2 -0.09 0.36 -0.06 -0.04 1.67 1.84 2hrvA1 ARG 134 HG3 -0.08 -0.06 0.05 -0.04 1.67 1.53 2hrvA1 ARG 134 HD2 -0.03 0.19 -0.12 -0.04 3.22 3.22 2hrvA1 ARG 134 HD3 -0.04 -0.17 -0.18 -0.04 3.22 2.79 2hrvA1 HIS 135 H 0.03 0.22 -0.59 -0.55 8.41 7.52 2hrvA1 HIS 135 HA -0.14 0.09 0.48 -0.75 4.63 4.31 2hrvA1 HIS 135 HB2 -0.29 0.24 0.04 -0.04 3.26 3.21 2hrvA1 HIS 135 HB3 -0.50 -0.05 0.10 -0.04 3.20 2.70 2hrvA1 HIS 135 HD2 -0.04 0.03 -0.26 -0.04 6.97 6.65 2hrvA1 HIS 135 HE1 0.04 -0.06 -0.04 -0.04 7.75 7.64 2hrvA1 PHE 136 H 0.24 0.61 -0.48 -0.55 8.34 8.17 2hrvA1 PHE 136 HA 0.12 0.18 0.88 -0.75 4.62 5.05 2hrvA1 PHE 136 HB2 0.22 0.05 0.03 -0.04 3.15 3.40 2hrvA1 PHE 136 HB3 0.17 -0.07 0.11 -0.04 3.06 3.23 2hrvA1 PHE 136 HD2 0.11 0.01 -0.08 -0.04 7.28 7.28 2hrvA1 PHE 136 HE2 0.11 0.02 -0.06 -0.04 7.38 7.41 2hrvA1 PHE 136 HZ 0.14 -0.04 -0.07 -0.04 7.32 7.31 2hrvA1 HIS 137 H 0.17 0.41 -0.20 -0.55 8.41 8.24 2hrvA1 HIS 137 HA 0.12 0.03 0.68 -0.75 4.63 4.71 2hrvA1 HIS 137 HB2 0.08 0.01 -0.33 -0.04 3.26 3.00 2hrvA1 HIS 137 HB3 0.01 0.07 -0.08 -0.04 3.20 3.16 2hrvA1 HIS 137 HD2 0.11 -0.05 -0.02 -0.04 6.97 6.97 2hrvA1 HIS 137 HE1 -0.04 -0.07 0.01 -0.04 7.75 7.61 2hrvA1 CYS 138 H -0.31 0.10 0.09 -0.55 8.50 7.84 2hrvA1 CYS 138 HA -0.01 0.06 0.63 -0.75 4.58 4.51 2hrvA1 CYS 138 HB2 -0.14 -0.01 0.10 -0.04 2.97 2.88 2hrvA1 CYS 138 HB3 -0.04 0.07 -0.03 -0.04 2.97 2.93 2hrvA1 ALA 139 H 0.03 0.06 0.07 -0.55 8.40 8.01 2hrvA1 ALA 139 HA 0.11 0.15 0.13 -0.75 4.34 3.97 2hrvA1 ALA 139 HB3 0.03 0.02 0.09 -0.04 1.41 1.50