============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 10 1.000 1.112 38.391 74.379 -99.200 -91.000 TYR 11 0.840 1.448 30.458 72.073 -99.200 -91.000 TYR 18 0.840 -3.708 39.370 77.327 -99.200 -91.000 TRP 55 1.040 -4.725 27.303 73.661 -99.200 -91.000 TRP6 55 1.020 -3.726 25.291 72.942 -99.200 -91.000 TRP 75 1.040 7.439 51.230 65.028 -99.200 -91.000 TRP6 75 1.020 7.098 50.594 67.282 -99.200 -91.000 PHE 81 1.000 10.990 37.634 69.700 -99.200 -91.000 PHE 87 1.000 8.132 18.312 75.581 -99.200 -91.000 PHE 97 1.000 7.040 37.408 64.919 -99.200 -91.000 TRP 105 1.040 19.760 36.786 59.590 -99.200 -91.000 TRP6 105 1.020 20.338 35.176 57.957 -99.200 -91.000 PHE 115 1.000 15.509 38.799 72.110 -99.200 -91.000 TYR 136 0.840 18.369 36.780 76.493 -99.200 -91.000 HIS 141 0.900 22.110 32.448 64.775 -99.200 -91.000 TRP 142 1.040 17.303 37.759 64.653 -99.200 -91.000 TRP6 142 1.020 15.581 38.103 66.219 -99.200 -91.000 TYR 151 0.840 21.497 37.344 89.994 -99.200 -91.000 PHE 157 1.000 20.280 39.434 94.229 -99.200 -91.000 TYR 164 0.840 20.779 32.746 82.538 -99.200 -91.000 HIS 185 0.900 15.907 46.369 87.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ydgH1 THR 2 HA 0.00 -0.05 0.17 -0.75 4.39 3.76 1ydgH1 THR 2 HB 0.00 -0.05 0.03 -0.04 4.32 4.26 1ydgH1 THR 2 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.12 1ydgH1 ALA 3 H -0.00 0.07 0.05 -0.55 8.40 7.97 1ydgH1 ALA 3 HA 0.01 -0.02 0.31 -0.75 4.34 3.88 1ydgH1 ALA 3 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 1ydgH1 PRO 4 HA -0.00 0.09 0.55 -0.51 4.44 4.57 1ydgH1 PRO 4 HB2 0.03 -0.13 0.03 -0.04 2.28 2.17 1ydgH1 PRO 4 HB3 0.02 0.36 0.18 -0.04 2.02 2.54 1ydgH1 PRO 4 HG2 0.04 -0.07 0.06 -0.04 2.03 2.02 1ydgH1 PRO 4 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 1ydgH1 PRO 4 HD2 0.02 0.01 0.19 -0.04 3.68 3.86 1ydgH1 PRO 4 HD3 0.02 0.09 0.17 -0.04 3.65 3.88 1ydgH1 VAL 5 H -0.02 0.15 0.16 -0.55 8.24 7.98 1ydgH1 VAL 5 HA -0.09 0.07 0.53 -0.75 4.13 3.89 1ydgH1 VAL 5 HB -0.02 -0.03 0.08 -0.04 2.12 2.10 1ydgH1 VAL 5 HG13 -0.05 -0.03 -0.25 -0.04 0.97 0.60 1ydgH1 VAL 5 HG23 -0.03 0.06 0.01 -0.04 0.95 0.95 1ydgH1 LYS 6 H -0.25 0.16 0.21 -0.55 8.42 7.99 1ydgH1 LYS 6 HA -0.29 0.21 0.79 -0.75 4.32 4.28 1ydgH1 LYS 6 HB2 -0.80 -0.09 0.27 -0.04 1.87 1.21 1ydgH1 LYS 6 HB3 -2.48 -0.00 -0.05 -0.04 1.79 -0.79 1ydgH1 LYS 6 HG2 -0.40 -0.03 -0.03 -0.04 1.46 0.95 1ydgH1 LYS 6 HG3 -0.37 0.09 0.05 -0.04 1.46 1.18 1ydgH1 LYS 6 HD2 -0.82 0.24 0.06 -0.04 1.69 1.13 1ydgH1 LYS 6 HD3 -1.74 -0.08 -0.05 -0.04 1.68 -0.24 1ydgH1 LYS 6 HE2 -0.21 0.03 0.01 -0.04 2.99 2.78 1ydgH1 LYS 6 HE3 -0.09 -0.07 -0.00 -0.04 2.99 2.78 1ydgH1 LEU 7 H 0.11 0.89 0.32 -0.55 8.37 9.15 1ydgH1 LEU 7 HA 0.05 0.32 1.00 -0.75 4.35 4.96 1ydgH1 LEU 7 HB2 0.03 -0.01 -0.18 -0.04 1.64 1.44 1ydgH1 LEU 7 HB3 0.10 0.02 -0.03 -0.04 1.64 1.69 1ydgH1 LEU 7 HG 0.10 -0.06 -0.46 -0.04 1.64 1.18 1ydgH1 LEU 7 HD13 0.03 0.03 -0.29 -0.04 0.93 0.67 1ydgH1 LEU 7 HD23 0.04 -0.01 -0.16 -0.04 0.89 0.71 1ydgH1 ALA 8 H 0.20 0.68 0.37 -0.55 8.40 9.10 1ydgH1 ALA 8 HA 0.29 0.18 1.02 -0.75 4.34 5.07 1ydgH1 ALA 8 HB3 0.33 0.01 0.04 -0.04 1.41 1.75 1ydgH1 ILE 9 H 0.16 0.86 0.31 -0.55 8.25 9.03 1ydgH1 ILE 9 HA 0.15 0.15 0.92 -0.75 4.18 4.65 1ydgH1 ILE 9 HB 0.12 -0.06 0.27 -0.04 1.89 2.17 1ydgH1 ILE 9 HG12 0.10 0.07 -0.22 -0.04 1.49 1.39 1ydgH1 ILE 9 HG13 0.04 -0.06 -0.17 -0.04 1.21 0.97 1ydgH1 ILE 9 HG23 0.08 0.01 -0.12 -0.04 0.93 0.85 1ydgH1 ILE 9 HD13 0.05 0.02 -0.23 -0.04 0.88 0.68 1ydgH1 VAL 10 H 0.25 0.79 0.26 -0.55 8.24 9.00 1ydgH1 VAL 10 HA 0.04 0.39 0.99 -0.75 4.13 4.79 1ydgH1 VAL 10 HB 0.20 0.02 0.12 -0.04 2.12 2.42 1ydgH1 VAL 10 HG13 -0.51 -0.03 -0.20 -0.04 0.97 0.19 1ydgH1 VAL 10 HG23 0.15 0.00 -0.22 -0.04 0.95 0.84 1ydgH1 PHE 11 H -0.18 0.62 0.35 -0.55 8.34 8.57 1ydgH1 PHE 11 HA -0.03 0.25 1.09 -0.75 4.62 5.18 1ydgH1 PHE 11 HB2 -0.01 -0.03 -0.09 -0.04 3.15 2.98 1ydgH1 PHE 11 HB3 0.01 0.01 -0.29 -0.04 3.06 2.75 1ydgH1 PHE 11 HD2 -0.02 0.02 -0.43 -0.04 7.28 6.82 1ydgH1 PHE 11 HE2 -0.01 -0.03 -0.28 -0.04 7.38 7.02 1ydgH1 PHE 11 HZ -0.06 0.07 -0.13 -0.04 7.32 7.17 1ydgH1 TYR 12 H 0.09 0.64 0.41 -0.55 8.29 8.88 1ydgH1 TYR 12 HA -0.26 0.21 0.86 -0.75 4.56 4.61 1ydgH1 TYR 12 HB2 -0.13 0.05 0.08 -0.04 3.06 3.02 1ydgH1 TYR 12 HB3 -0.07 -0.05 0.22 -0.04 2.98 3.05 1ydgH1 TYR 12 HD2 -0.10 0.10 -0.07 -0.04 7.15 7.04 1ydgH1 TYR 12 HE2 -0.08 0.01 -0.05 -0.04 6.85 6.68 1ydgH1 SER 13 H -0.98 0.42 0.05 -0.55 8.46 7.40 1ydgH1 SER 13 HA -0.30 -0.00 0.57 -0.75 4.49 4.00 1ydgH1 SER 13 HB2 0.20 0.10 -0.34 -0.04 3.95 3.87 1ydgH1 SER 13 HB3 0.01 0.23 -0.08 -0.04 3.93 4.05 1ydgH1 SER 14 H -0.36 0.06 0.11 -0.55 8.46 7.73 1ydgH1 SER 14 HA -0.58 0.25 0.82 -0.75 4.49 4.23 1ydgH1 SER 14 HB2 -0.48 -0.10 0.17 -0.04 3.95 3.50 1ydgH1 SER 14 HB3 -1.28 0.08 0.01 -0.04 3.93 2.69 1ydgH1 THR 15 H -0.21 -0.08 0.10 -0.55 8.28 7.55 1ydgH1 THR 15 HA -0.02 0.45 0.63 -0.75 4.39 4.70 1ydgH1 THR 15 HB -0.03 0.08 0.08 -0.04 4.32 4.41 1ydgH1 THR 15 HG23 -0.11 -0.01 -0.25 -0.04 1.22 0.81 1ydgH1 GLY 16 H -0.05 -0.07 -0.15 -0.55 8.43 7.61 1ydgH1 GLY 16 HA2 0.11 0.08 0.20 -0.51 4.01 3.88 1ydgH1 GLY 16 HA3 0.06 0.35 0.44 -0.51 4.01 4.35 1ydgH1 THR 17 H -0.02 0.05 -0.17 -0.55 8.28 7.59 1ydgH1 THR 17 HA -0.02 0.21 0.44 -0.75 4.39 4.27 1ydgH1 THR 17 HB -0.03 -0.12 0.06 -0.04 4.32 4.19 1ydgH1 THR 17 HG23 -0.02 0.04 -0.16 -0.04 1.22 1.03 1ydgH1 GLY 18 H -0.01 0.01 -0.02 -0.55 8.43 7.86 1ydgH1 GLY 18 HA2 -0.00 0.11 0.31 -0.51 4.01 3.92 1ydgH1 GLY 18 HA3 0.06 0.18 0.19 -0.51 4.01 3.93 1ydgH1 TYR 19 H 0.11 -0.09 -0.58 -0.55 8.29 7.18 1ydgH1 TYR 19 HA -0.72 0.11 0.28 -0.75 4.56 3.48 1ydgH1 TYR 19 HB2 0.09 -0.05 -0.06 -0.04 3.06 2.99 1ydgH1 TYR 19 HB3 -0.05 0.11 0.01 -0.04 2.98 3.00 1ydgH1 TYR 19 HD2 -0.23 -0.04 -0.07 -0.04 7.15 6.77 1ydgH1 TYR 19 HE2 0.00 0.04 -0.12 -0.04 6.85 6.74 1ydgH1 ALA 20 H -0.07 0.42 -0.20 -0.55 8.40 7.99 1ydgH1 ALA 20 HA -0.31 0.08 0.39 -0.75 4.34 3.74 1ydgH1 ALA 20 HB3 -0.10 0.02 0.12 -0.04 1.41 1.41 1ydgH1 MET 21 H -0.11 0.50 -0.18 -0.55 8.47 8.12 1ydgH1 MET 21 HA -0.09 0.03 0.38 -0.75 4.52 4.08 1ydgH1 MET 21 HB2 -0.07 0.07 0.05 -0.04 2.15 2.16 1ydgH1 MET 21 HB3 -0.05 0.00 -0.12 -0.04 2.03 1.82 1ydgH1 MET 21 HG2 -0.04 -0.02 -0.09 -0.04 2.63 2.43 1ydgH1 MET 21 HG3 -0.05 0.11 -0.06 -0.04 2.56 2.52 1ydgH1 MET 21 HE3 -0.01 0.01 -0.16 -0.04 2.10 1.91 1ydgH1 ALA 22 H -0.29 0.61 -0.19 -0.55 8.40 7.97 1ydgH1 ALA 22 HA -0.14 0.02 0.30 -0.75 4.34 3.76 1ydgH1 ALA 22 HB3 -0.68 0.02 -0.05 -0.04 1.41 0.66 1ydgH1 GLN 23 H -0.35 0.50 -0.32 -0.55 8.47 7.75 1ydgH1 GLN 23 HA -0.17 0.05 0.46 -0.75 4.36 3.94 1ydgH1 GLN 23 HB2 -0.34 0.09 0.13 -0.04 2.15 1.98 1ydgH1 GLN 23 HB3 -0.23 -0.03 -0.06 -0.04 2.02 1.66 1ydgH1 GLN 23 HG2 -0.29 -0.01 -0.00 -0.04 2.40 2.06 1ydgH1 GLN 23 HG3 -0.68 0.09 0.00 -0.04 2.39 1.76 1ydgH1 GLN 23 HE21 -0.73 -0.04 -0.13 -0.04 6.97 6.03 1ydgH1 GLN 23 HE22 -1.14 0.07 -0.48 -0.04 7.69 6.09 1ydgH1 GLU 24 H -0.15 0.46 -0.21 -0.55 8.60 8.15 1ydgH1 GLU 24 HA -0.07 0.03 0.50 -0.75 4.29 3.99 1ydgH1 GLU 24 HB2 -0.09 0.07 0.13 -0.04 2.09 2.16 1ydgH1 GLU 24 HB3 -0.07 0.13 0.13 -0.04 1.99 2.14 1ydgH1 GLU 24 HG2 -0.04 -0.09 0.03 -0.04 2.34 2.19 1ydgH1 GLU 24 HG3 -0.04 0.01 -0.13 -0.04 2.34 2.14 1ydgH1 ALA 25 H -0.08 0.50 -0.18 -0.55 8.40 8.09 1ydgH1 ALA 25 HA -0.03 0.03 0.31 -0.75 4.34 3.90 1ydgH1 ALA 25 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.36 1ydgH1 ALA 26 H -0.05 0.55 -0.19 -0.55 8.40 8.16 1ydgH1 ALA 26 HA 0.02 0.05 0.35 -0.75 4.34 4.00 1ydgH1 ALA 26 HB3 0.00 0.01 0.03 -0.04 1.41 1.42 1ydgH1 GLU 27 H -0.04 0.49 -0.21 -0.55 8.60 8.29 1ydgH1 GLU 27 HA -0.01 0.04 0.41 -0.75 4.29 3.97 1ydgH1 GLU 27 HB2 -0.04 0.09 0.14 -0.04 2.09 2.24 1ydgH1 GLU 27 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.87 1ydgH1 GLU 27 HG2 -0.04 0.07 0.07 -0.04 2.34 2.39 1ydgH1 GLU 27 HG3 -0.05 -0.05 0.00 -0.04 2.34 2.20 1ydgH1 ALA 28 H -0.02 0.55 -0.22 -0.55 8.40 8.16 1ydgH1 ALA 28 HA -0.00 -0.00 0.44 -0.75 4.34 4.02 1ydgH1 ALA 28 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1ydgH1 GLY 29 H 0.00 0.57 -0.23 -0.55 8.43 8.23 1ydgH1 GLY 29 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 1ydgH1 GLY 29 HA3 0.02 0.06 0.19 -0.51 4.01 3.78 1ydgH1 ARG 30 H 0.02 0.51 -0.18 -0.55 8.46 8.26 1ydgH1 ARG 30 HA 0.03 0.29 0.46 -0.75 4.34 4.37 1ydgH1 ARG 30 HB2 0.03 0.03 0.10 -0.04 1.90 2.02 1ydgH1 ARG 30 HB3 0.01 0.02 0.15 -0.04 1.80 1.94 1ydgH1 ARG 30 HG2 0.02 -0.07 0.01 -0.04 1.67 1.58 1ydgH1 ARG 30 HG3 0.02 -0.03 -0.10 -0.04 1.67 1.52 1ydgH1 ARG 30 HD2 0.03 0.10 0.14 -0.04 3.22 3.45 1ydgH1 ARG 30 HD3 0.05 -0.02 0.11 -0.04 3.22 3.32 1ydgH1 ALA 31 H 0.01 0.56 -0.10 -0.55 8.40 8.32 1ydgH1 ALA 31 HA 0.01 0.03 0.49 -0.75 4.34 4.12 1ydgH1 ALA 31 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1ydgH1 ALA 32 H 0.01 0.31 -0.48 -0.55 8.40 7.69 1ydgH1 ALA 32 HA 0.01 0.04 0.64 -0.75 4.34 4.27 1ydgH1 ALA 32 HB3 0.00 -0.01 0.13 -0.04 1.41 1.49 1ydgH1 GLY 33 H 0.01 0.36 -0.43 -0.55 8.43 7.83 1ydgH1 GLY 33 HA2 0.02 0.01 0.25 -0.51 4.01 3.77 1ydgH1 GLY 33 HA3 0.01 0.09 0.55 -0.51 4.01 4.15 1ydgH1 ALA 34 H 0.02 0.45 0.04 -0.55 8.40 8.36 1ydgH1 ALA 34 HA 0.02 0.08 0.71 -0.75 4.34 4.40 1ydgH1 ALA 34 HB3 0.03 -0.02 -0.12 -0.04 1.41 1.26 1ydgH1 GLU 35 H 0.06 0.55 0.16 -0.55 8.60 8.82 1ydgH1 GLU 35 HA 0.12 0.06 0.76 -0.75 4.29 4.48 1ydgH1 GLU 35 HB2 0.13 0.04 0.07 -0.04 2.09 2.29 1ydgH1 GLU 35 HB3 0.23 0.01 0.08 -0.04 1.99 2.27 1ydgH1 GLU 35 HG2 0.32 -0.01 -0.15 -0.04 2.34 2.46 1ydgH1 GLU 35 HG3 0.16 -0.02 0.04 -0.04 2.34 2.48 1ydgH1 VAL 36 H 0.15 0.18 0.10 -0.55 8.24 8.12 1ydgH1 VAL 36 HA 0.26 0.37 0.89 -0.75 4.13 4.90 1ydgH1 VAL 36 HB 0.08 -0.04 0.00 -0.04 2.12 2.11 1ydgH1 VAL 36 HG13 0.09 -0.04 -0.22 -0.04 0.97 0.75 1ydgH1 VAL 36 HG23 0.08 0.07 -0.35 -0.04 0.95 0.70 1ydgH1 ARG 37 H 0.25 0.75 0.38 -0.55 8.46 9.30 1ydgH1 ARG 37 HA -0.02 0.15 0.80 -0.75 4.34 4.51 1ydgH1 ARG 37 HB2 0.02 -0.03 0.16 -0.04 1.90 2.01 1ydgH1 ARG 37 HB3 -0.10 0.00 -0.03 -0.04 1.80 1.63 1ydgH1 ARG 37 HG2 -0.37 0.06 -0.01 -0.04 1.67 1.31 1ydgH1 ARG 37 HG3 -0.78 0.03 -0.21 -0.04 1.67 0.67 1ydgH1 ARG 37 HD2 -0.71 -0.01 -0.04 -0.04 3.22 2.42 1ydgH1 ARG 37 HD3 -0.44 -0.03 -0.04 -0.04 3.22 2.67 1ydgH1 LEU 38 H 0.04 0.22 0.05 -0.55 8.37 8.14 1ydgH1 LEU 38 HA 0.13 0.14 0.85 -0.75 4.35 4.72 1ydgH1 LEU 38 HB2 0.06 -0.02 0.04 -0.04 1.64 1.67 1ydgH1 LEU 38 HB3 0.08 0.02 0.16 -0.04 1.64 1.86 1ydgH1 LEU 38 HG 0.26 0.01 -0.23 -0.04 1.64 1.64 1ydgH1 LEU 38 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.76 1ydgH1 LEU 38 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 1ydgH1 LEU 39 H 0.21 0.75 0.30 -0.55 8.37 9.08 1ydgH1 LEU 39 HA 0.01 0.33 0.92 -0.75 4.35 4.86 1ydgH1 LEU 39 HB2 -0.02 -0.05 -0.05 -0.04 1.64 1.48 1ydgH1 LEU 39 HB3 -0.10 -0.04 -0.19 -0.04 1.64 1.27 1ydgH1 LEU 39 HG 0.02 -0.12 -0.81 -0.04 1.64 0.69 1ydgH1 LEU 39 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 1ydgH1 LEU 39 HD23 -0.06 0.06 -0.22 -0.04 0.89 0.63 1ydgH1 LYS 40 H -0.15 0.67 0.19 -0.55 8.42 8.57 1ydgH1 LYS 40 HA -1.12 0.16 0.77 -0.75 4.32 3.38 1ydgH1 LYS 40 HB2 -0.57 -0.06 0.06 -0.04 1.87 1.27 1ydgH1 LYS 40 HB3 -0.35 -0.01 -0.00 -0.04 1.79 1.39 1ydgH1 LYS 40 HG2 -0.16 0.12 -0.25 -0.04 1.46 1.13 1ydgH1 LYS 40 HG3 -0.19 -0.09 -0.34 -0.04 1.46 0.80 1ydgH1 LYS 40 HD2 -0.15 -0.12 -0.06 -0.04 1.69 1.31 1ydgH1 LYS 40 HD3 -0.12 0.08 -0.02 -0.04 1.68 1.57 1ydgH1 LYS 40 HE2 -0.08 0.08 -0.09 -0.04 2.99 2.86 1ydgH1 LYS 40 HE3 -0.08 -0.20 -0.06 -0.04 2.99 2.61 1ydgH1 VAL 41 H -0.49 0.54 0.32 -0.55 8.24 8.06 1ydgH1 VAL 41 HA -0.34 0.07 0.66 -0.75 4.13 3.76 1ydgH1 VAL 41 HB -0.04 -0.11 0.03 -0.04 2.12 1.96 1ydgH1 VAL 41 HG13 -0.04 0.00 -0.34 -0.04 0.97 0.55 1ydgH1 VAL 41 HG23 -0.39 0.00 -0.17 -0.04 0.95 0.36 1ydgH1 ARG 42 H -0.09 0.15 0.13 -0.55 8.46 8.11 1ydgH1 ARG 42 HA -0.03 0.05 0.30 -0.75 4.34 3.90 1ydgH1 ARG 42 HB2 -0.01 0.07 0.12 -0.04 1.90 2.04 1ydgH1 ARG 42 HB3 0.02 -0.05 0.03 -0.04 1.80 1.76 1ydgH1 ARG 42 HG2 0.01 0.16 -0.21 -0.04 1.67 1.58 1ydgH1 ARG 42 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 1ydgH1 ARG 42 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1ydgH1 ARG 42 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1ydgH1 GLU 43 H 0.03 0.16 0.18 -0.55 8.60 8.42 1ydgH1 GLU 43 HA 0.20 -0.04 0.70 -0.75 4.29 4.39 1ydgH1 GLU 43 HB2 0.16 0.07 0.15 -0.04 2.09 2.42 1ydgH1 GLU 43 HB3 0.06 0.05 0.16 -0.04 1.99 2.22 1ydgH1 GLU 43 HG2 0.12 0.05 0.01 -0.04 2.34 2.48 1ydgH1 GLU 43 HG3 0.09 0.07 -0.16 -0.04 2.34 2.30 1ydgH1 THR 44 H 0.07 -0.00 0.19 -0.55 8.28 7.99 1ydgH1 THR 44 HA 0.02 0.28 0.85 -0.75 4.39 4.78 1ydgH1 THR 44 HB 0.01 0.02 0.04 -0.04 4.32 4.35 1ydgH1 THR 44 HG23 -0.00 0.06 -0.11 -0.04 1.22 1.12 1ydgH1 ALA 45 H 0.13 -0.05 0.05 -0.55 8.40 7.98 1ydgH1 ALA 45 HA 0.04 0.12 0.50 -0.75 4.34 4.25 1ydgH1 ALA 45 HB3 0.11 -0.01 0.06 -0.04 1.41 1.52 1ydgH1 PRO 46 HA -0.07 0.18 0.47 -0.51 4.44 4.51 1ydgH1 PRO 46 HB2 -0.07 -0.18 0.01 -0.04 2.28 2.00 1ydgH1 PRO 46 HB3 -0.05 0.10 0.14 -0.04 2.02 2.17 1ydgH1 PRO 46 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 1ydgH1 PRO 46 HG3 -0.02 0.15 0.11 -0.04 2.03 2.23 1ydgH1 PRO 46 HD2 -0.03 0.01 0.20 -0.04 3.68 3.82 1ydgH1 PRO 46 HD3 0.00 0.22 0.27 -0.04 3.65 4.10 1ydgH1 GLN 47 H -0.09 0.21 0.17 -0.55 8.47 8.21 1ydgH1 GLN 47 HA -0.20 0.11 0.40 -0.75 4.36 3.91 1ydgH1 GLN 47 HB2 -0.09 0.08 0.15 -0.04 2.15 2.24 1ydgH1 GLN 47 HB3 -0.08 -0.00 0.09 -0.04 2.02 1.99 1ydgH1 GLN 47 HG2 -0.07 0.06 0.00 -0.04 2.40 2.34 1ydgH1 GLN 47 HG3 -0.10 -0.02 -0.09 -0.04 2.39 2.14 1ydgH1 GLN 47 HE21 -0.15 0.04 -0.02 -0.04 6.97 6.80 1ydgH1 GLN 47 HE22 -0.13 -0.04 -0.00 -0.04 7.69 7.48 1ydgH1 ASP 48 H -0.09 0.10 -0.14 -0.55 8.40 7.73 1ydgH1 ASP 48 HA -0.08 0.11 0.37 -0.75 4.63 4.28 1ydgH1 ASP 48 HB2 -0.04 0.07 0.02 -0.04 2.71 2.72 1ydgH1 ASP 48 HB3 -0.05 0.03 0.07 -0.04 2.70 2.71 1ydgH1 VAL 49 H -0.14 0.15 -0.41 -0.55 8.24 7.29 1ydgH1 VAL 49 HA -0.05 0.12 0.58 -0.75 4.13 4.03 1ydgH1 VAL 49 HB -0.18 0.11 0.05 -0.04 2.12 2.06 1ydgH1 VAL 49 HG13 0.10 -0.01 -0.11 -0.04 0.97 0.92 1ydgH1 VAL 49 HG23 -0.01 -0.01 0.00 -0.04 0.95 0.89 1ydgH1 ILE 50 H -0.50 0.49 -0.06 -0.55 8.25 7.64 1ydgH1 ILE 50 HA -1.80 -0.03 0.43 -0.75 4.18 2.03 1ydgH1 ILE 50 HB -0.46 0.10 0.14 -0.04 1.89 1.63 1ydgH1 ILE 50 HG12 -1.57 -0.08 -0.02 -0.04 1.49 -0.22 1ydgH1 ILE 50 HG13 -0.87 0.02 -0.10 -0.04 1.21 0.23 1ydgH1 ILE 50 HG23 -0.61 -0.01 -0.19 -0.04 0.93 0.08 1ydgH1 ILE 50 HD13 -0.29 -0.00 -0.14 -0.04 0.88 0.40 1ydgH1 ASP 51 H -0.22 0.58 -0.24 -0.55 8.40 7.97 1ydgH1 ASP 51 HA -0.09 0.00 0.17 -0.75 4.63 3.96 1ydgH1 ASP 51 HB2 -0.08 0.06 0.05 -0.04 2.71 2.70 1ydgH1 ASP 51 HB3 -0.05 -0.03 0.04 -0.04 2.70 2.62 1ydgH1 GLY 52 H -0.05 0.29 -0.59 -0.55 8.43 7.53 1ydgH1 GLY 52 HA2 0.02 0.04 0.47 -0.51 4.01 4.03 1ydgH1 GLY 52 HA3 0.04 0.03 0.30 -0.51 4.01 3.88 1ydgH1 GLN 53 H 0.09 0.56 -0.32 -0.55 8.47 8.25 1ydgH1 GLN 53 HA 0.10 0.16 0.88 -0.75 4.36 4.74 1ydgH1 GLN 53 HB2 0.44 0.04 0.19 -0.04 2.15 2.77 1ydgH1 GLN 53 HB3 0.19 -0.17 0.06 -0.04 2.02 2.06 1ydgH1 GLN 53 HG2 0.13 0.07 0.00 -0.04 2.40 2.56 1ydgH1 GLN 53 HG3 0.23 0.05 -0.40 -0.04 2.39 2.22 1ydgH1 GLN 53 HE21 0.07 -0.06 -0.02 -0.04 6.97 6.92 1ydgH1 GLN 53 HE22 0.40 0.10 -0.05 -0.04 7.69 8.09 1ydgH1 ASP 54 H 0.06 0.25 0.10 -0.55 8.40 8.26 1ydgH1 ASP 54 HA 0.04 0.12 0.36 -0.75 4.63 4.40 1ydgH1 ASP 54 HB2 0.04 -0.02 0.13 -0.04 2.71 2.82 1ydgH1 ASP 54 HB3 0.03 0.03 0.02 -0.04 2.70 2.75 1ydgH1 ALA 55 H 0.09 0.09 -0.23 -0.55 8.40 7.79 1ydgH1 ALA 55 HA 0.07 0.12 0.43 -0.75 4.34 4.20 1ydgH1 ALA 55 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 1ydgH1 TRP 56 H 0.27 0.29 -0.27 -0.55 7.97 7.72 1ydgH1 TRP 56 HA -0.01 0.30 0.53 -0.75 4.62 4.68 1ydgH1 TRP 56 HB2 0.01 -0.13 0.10 -0.04 3.23 3.16 1ydgH1 TRP 56 HB3 0.00 0.29 0.23 -0.04 3.23 3.71 1ydgH1 TRP 56 HD1 -0.02 0.08 0.16 -0.04 7.22 7.40 1ydgH1 TRP 56 HE1 0.06 0.00 0.08 -0.04 10.20 10.30 1ydgH1 TRP 56 HE3 0.02 0.06 0.03 -0.04 7.59 7.66 1ydgH1 TRP 56 HZ2 0.10 -0.08 0.02 -0.04 7.44 7.44 1ydgH1 TRP 56 HZ3 0.02 0.05 -0.10 -0.04 7.13 7.06 1ydgH1 TRP 56 HH2 0.03 -0.03 -0.04 -0.04 7.19 7.11 1ydgH1 LYS 57 H 0.14 0.44 -0.00 -0.55 8.42 8.45 1ydgH1 LYS 57 HA -0.03 0.02 0.45 -0.75 4.32 4.01 1ydgH1 LYS 57 HB2 -0.03 0.06 0.01 -0.04 1.87 1.87 1ydgH1 LYS 57 HB3 0.02 0.09 0.11 -0.04 1.79 1.97 1ydgH1 LYS 57 HG2 -0.02 -0.00 -0.09 -0.04 1.46 1.31 1ydgH1 LYS 57 HG3 -0.06 -0.03 -0.01 -0.04 1.46 1.31 1ydgH1 LYS 57 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.59 1ydgH1 LYS 57 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.61 1ydgH1 LYS 57 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1ydgH1 LYS 57 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 1ydgH1 ALA 58 H 0.07 0.59 -0.09 -0.55 8.40 8.43 1ydgH1 ALA 58 HA 0.03 0.04 0.41 -0.75 4.34 4.06 1ydgH1 ALA 58 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 1ydgH1 ASN 59 H 0.09 0.44 -0.28 -0.55 8.53 8.24 1ydgH1 ASN 59 HA 0.04 -0.01 0.45 -0.75 4.76 4.49 1ydgH1 ASN 59 HB2 0.05 0.01 -0.05 -0.04 2.88 2.86 1ydgH1 ASN 59 HB3 0.09 0.34 0.17 -0.04 2.79 3.35 1ydgH1 ASN 59 HD21 -0.07 -0.15 -0.27 -0.04 7.03 6.50 1ydgH1 ASN 59 HD22 -0.03 0.36 -0.36 -0.04 7.74 7.67 1ydgH1 ILE 60 H 0.09 0.56 -0.09 -0.55 8.25 8.27 1ydgH1 ILE 60 HA -0.02 0.02 0.47 -0.75 4.18 3.90 1ydgH1 ILE 60 HB 0.01 0.09 0.17 -0.04 1.89 2.11 1ydgH1 ILE 60 HG12 0.08 -0.04 0.07 -0.04 1.49 1.56 1ydgH1 ILE 60 HG13 0.23 0.13 0.12 -0.04 1.21 1.64 1ydgH1 ILE 60 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.75 1ydgH1 ILE 60 HD13 -0.06 -0.04 -0.01 -0.04 0.88 0.73 1ydgH1 GLU 61 H 0.00 0.40 -0.26 -0.55 8.60 8.20 1ydgH1 GLU 61 HA -0.02 0.03 0.48 -0.75 4.29 4.03 1ydgH1 GLU 61 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.11 1ydgH1 GLU 61 HB3 0.01 0.16 0.18 -0.04 1.99 2.30 1ydgH1 GLU 61 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.25 1ydgH1 GLU 61 HG3 0.01 0.02 -0.21 -0.04 2.34 2.11 1ydgH1 ALA 62 H 0.00 0.46 -0.07 -0.55 8.40 8.25 1ydgH1 ALA 62 HA 0.04 0.00 0.37 -0.75 4.34 4.00 1ydgH1 ALA 62 HB3 0.10 -0.00 0.10 -0.04 1.41 1.56 1ydgH1 MET 63 H -0.14 0.48 -0.36 -0.55 8.47 7.89 1ydgH1 MET 63 HA -0.32 0.07 0.50 -0.75 4.52 4.02 1ydgH1 MET 63 HB2 -0.20 0.12 0.05 -0.04 2.15 2.07 1ydgH1 MET 63 HB3 -0.26 -0.04 0.12 -0.04 2.03 1.81 1ydgH1 MET 63 HG2 -1.68 -0.05 -0.08 -0.04 2.63 0.78 1ydgH1 MET 63 HG3 -0.50 0.17 -0.02 -0.04 2.56 2.17 1ydgH1 MET 63 HE3 -0.15 0.06 -0.07 -0.04 2.10 1.90 1ydgH1 LYS 64 H -0.05 0.47 -0.42 -0.55 8.42 7.86 1ydgH1 LYS 64 HA -0.05 0.04 0.15 -0.75 4.32 3.70 1ydgH1 LYS 64 HB2 -0.02 -0.08 0.10 -0.04 1.87 1.83 1ydgH1 LYS 64 HB3 -0.03 0.09 0.21 -0.04 1.79 2.02 1ydgH1 LYS 64 HG2 -0.01 0.03 0.06 -0.04 1.46 1.50 1ydgH1 LYS 64 HG3 -0.01 -0.03 -0.18 -0.04 1.46 1.20 1ydgH1 LYS 64 HD2 -0.01 -0.07 0.01 -0.04 1.69 1.58 1ydgH1 LYS 64 HD3 -0.01 0.02 0.08 -0.04 1.68 1.73 1ydgH1 LYS 64 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1ydgH1 LYS 64 HE3 -0.00 -0.06 -0.00 -0.04 2.99 2.88 1ydgH1 ASP 65 H -0.01 0.10 -0.32 -0.55 8.40 7.63 1ydgH1 ASP 65 HA -0.01 0.15 0.66 -0.75 4.63 4.67 1ydgH1 ASP 65 HB2 0.02 0.01 0.01 -0.04 2.71 2.71 1ydgH1 ASP 65 HB3 0.01 -0.01 0.14 -0.04 2.70 2.80 1ydgH1 VAL 66 H -0.02 0.58 -0.26 -0.55 8.24 7.99 1ydgH1 VAL 66 HA 0.04 0.13 0.77 -0.75 4.13 4.32 1ydgH1 VAL 66 HB -0.02 0.08 0.15 -0.04 2.12 2.28 1ydgH1 VAL 66 HG13 0.16 0.01 -0.12 -0.04 0.97 0.98 1ydgH1 VAL 66 HG23 0.11 -0.05 -0.02 -0.04 0.95 0.95 1ydgH1 PRO 67 HA -0.04 0.05 0.47 -0.51 4.44 4.41 1ydgH1 PRO 67 HB2 -0.05 0.05 -0.08 -0.04 2.28 2.16 1ydgH1 PRO 67 HB3 -0.04 0.00 0.09 -0.04 2.02 2.04 1ydgH1 PRO 67 HG2 -0.03 0.04 0.10 -0.04 2.03 2.10 1ydgH1 PRO 67 HG3 -0.03 0.02 0.11 -0.04 2.03 2.08 1ydgH1 PRO 67 HD2 0.02 0.21 0.33 -0.04 3.68 4.20 1ydgH1 PRO 67 HD3 0.00 0.27 0.29 -0.04 3.65 4.17 1ydgH1 GLU 68 H -0.05 0.09 0.17 -0.55 8.60 8.26 1ydgH1 GLU 68 HA -0.13 0.25 0.69 -0.75 4.29 4.35 1ydgH1 GLU 68 HB2 -0.05 -0.05 0.13 -0.04 2.09 2.09 1ydgH1 GLU 68 HB3 -0.07 0.03 0.01 -0.04 1.99 1.92 1ydgH1 GLU 68 HG2 -0.09 0.00 -0.10 -0.04 2.34 2.11 1ydgH1 GLU 68 HG3 -0.06 0.06 0.03 -0.04 2.34 2.33 1ydgH1 ALA 69 H -0.25 0.63 0.16 -0.55 8.40 8.40 1ydgH1 ALA 69 HA -0.11 0.03 0.29 -0.75 4.34 3.80 1ydgH1 ALA 69 HB3 -0.59 -0.01 -0.13 -0.04 1.41 0.64 1ydgH1 THR 70 H 0.07 0.15 0.17 -0.55 8.28 8.12 1ydgH1 THR 70 HA 0.27 0.25 0.79 -0.75 4.39 4.96 1ydgH1 THR 70 HB 0.08 -0.01 0.13 -0.04 4.32 4.48 1ydgH1 THR 70 HG23 0.03 0.07 -0.15 -0.04 1.22 1.13 1ydgH1 PRO 71 HA 0.04 0.12 0.50 -0.51 4.44 4.59 1ydgH1 PRO 71 HB2 0.00 0.02 0.06 -0.04 2.28 2.32 1ydgH1 PRO 71 HB3 -0.07 0.05 0.08 -0.04 2.02 2.04 1ydgH1 PRO 71 HG2 -0.03 0.10 0.10 -0.04 2.03 2.17 1ydgH1 PRO 71 HG3 -0.13 0.08 -0.04 -0.04 2.03 1.90 1ydgH1 PRO 71 HD2 0.07 0.08 0.22 -0.04 3.68 4.01 1ydgH1 PRO 71 HD3 0.15 0.17 0.19 -0.04 3.65 4.12 1ydgH1 ALA 72 H 0.07 0.13 -0.17 -0.55 8.40 7.88 1ydgH1 ALA 72 HA 0.07 0.10 0.37 -0.75 4.34 4.14 1ydgH1 ALA 72 HB3 0.04 0.02 0.01 -0.04 1.41 1.44 1ydgH1 ASP 73 H 0.12 0.16 -0.39 -0.55 8.40 7.74 1ydgH1 ASP 73 HA 0.14 0.09 0.47 -0.75 4.63 4.58 1ydgH1 ASP 73 HB2 0.16 0.10 0.09 -0.04 2.71 3.01 1ydgH1 ASP 73 HB3 0.13 0.03 -0.00 -0.04 2.70 2.81 1ydgH1 LEU 74 H 0.19 0.29 -0.18 -0.55 8.37 8.12 1ydgH1 LEU 74 HA 0.22 0.07 0.50 -0.75 4.35 4.39 1ydgH1 LEU 74 HB2 0.02 0.05 0.11 -0.04 1.64 1.78 1ydgH1 LEU 74 HB3 0.00 0.07 -0.01 -0.04 1.64 1.66 1ydgH1 LEU 74 HG 0.38 -0.02 -0.03 -0.04 1.64 1.93 1ydgH1 LEU 74 HD13 0.19 -0.01 -0.08 -0.04 0.93 0.99 1ydgH1 LEU 74 HD23 0.41 -0.03 -0.18 -0.04 0.89 1.05 1ydgH1 GLU 75 H 0.09 0.30 -0.04 -0.55 8.60 8.41 1ydgH1 GLU 75 HA 0.03 0.23 0.50 -0.75 4.29 4.30 1ydgH1 GLU 75 HB2 0.04 -0.12 0.06 -0.04 2.09 2.02 1ydgH1 GLU 75 HB3 0.10 0.00 0.09 -0.04 1.99 2.14 1ydgH1 GLU 75 HG2 0.06 0.05 -0.13 -0.04 2.34 2.28 1ydgH1 GLU 75 HG3 0.02 0.11 0.07 -0.04 2.34 2.50 1ydgH1 TRP 76 H 0.32 0.30 -0.32 -0.55 7.97 7.73 1ydgH1 TRP 76 HA 0.02 -0.00 0.40 -0.75 4.62 4.29 1ydgH1 TRP 76 HB2 0.03 -0.06 0.07 -0.04 3.23 3.22 1ydgH1 TRP 76 HB3 0.04 0.06 0.14 -0.04 3.23 3.43 1ydgH1 TRP 76 HD1 0.02 -0.02 -0.02 -0.04 7.22 7.15 1ydgH1 TRP 76 HE1 0.02 -0.03 -0.06 -0.04 10.20 10.09 1ydgH1 TRP 76 HE3 0.05 0.22 -0.09 -0.04 7.59 7.72 1ydgH1 TRP 76 HZ2 0.02 -0.02 -0.14 -0.04 7.44 7.27 1ydgH1 TRP 76 HZ3 0.05 0.01 -0.49 -0.04 7.13 6.66 1ydgH1 TRP 76 HH2 0.03 0.10 -0.31 -0.04 7.19 6.97 1ydgH1 ALA 77 H 0.31 0.28 -0.21 -0.55 8.40 8.23 1ydgH1 ALA 77 HA -0.64 -0.09 0.22 -0.75 4.34 3.08 1ydgH1 ALA 77 HB3 0.20 0.01 0.05 -0.04 1.41 1.62 1ydgH1 GLU 78 H -0.31 0.40 0.42 -0.55 8.60 8.56 1ydgH1 GLU 78 HA -0.08 0.24 0.89 -0.75 4.29 4.60 1ydgH1 GLU 78 HB2 -0.16 -0.14 0.23 -0.04 2.09 1.97 1ydgH1 GLU 78 HB3 -0.08 -0.02 0.14 -0.04 1.99 1.99 1ydgH1 GLU 78 HG2 -0.11 0.04 0.07 -0.04 2.34 2.30 1ydgH1 GLU 78 HG3 -0.23 0.15 -0.08 -0.04 2.34 2.14 1ydgH1 ALA 79 H -0.07 0.49 0.36 -0.55 8.40 8.63 1ydgH1 ALA 79 HA 0.03 0.17 0.86 -0.75 4.34 4.64 1ydgH1 ALA 79 HB3 -0.00 -0.02 -0.06 -0.04 1.41 1.29 1ydgH1 ILE 80 H 0.07 0.67 0.19 -0.55 8.25 8.63 1ydgH1 ILE 80 HA 0.13 0.20 1.05 -0.75 4.18 4.80 1ydgH1 ILE 80 HB 0.24 0.08 0.14 -0.04 1.89 2.31 1ydgH1 ILE 80 HG12 0.22 -0.06 -0.07 -0.04 1.49 1.54 1ydgH1 ILE 80 HG13 0.14 -0.03 -0.53 -0.04 1.21 0.75 1ydgH1 ILE 80 HG23 0.14 -0.05 -0.19 -0.04 0.93 0.79 1ydgH1 ILE 80 HD13 0.19 0.04 -0.11 -0.04 0.88 0.95 1ydgH1 VAL 81 H 0.11 0.67 0.37 -0.55 8.24 8.84 1ydgH1 VAL 81 HA -0.28 0.34 0.95 -0.75 4.13 4.39 1ydgH1 VAL 81 HB 0.05 -0.08 0.12 -0.04 2.12 2.16 1ydgH1 VAL 81 HG13 -0.04 -0.02 -0.26 -0.04 0.97 0.61 1ydgH1 VAL 81 HG23 -0.04 0.00 -0.23 -0.04 0.95 0.65 1ydgH1 PHE 82 H -0.23 0.52 0.34 -0.55 8.34 8.42 1ydgH1 PHE 82 HA 0.09 0.39 1.05 -0.75 4.62 5.40 1ydgH1 PHE 82 HB2 0.08 0.03 0.13 -0.04 3.15 3.35 1ydgH1 PHE 82 HB3 0.14 -0.09 -0.05 -0.04 3.06 3.03 1ydgH1 PHE 82 HD2 0.27 0.03 -0.17 -0.04 7.28 7.38 1ydgH1 PHE 82 HE2 0.47 0.00 -0.10 -0.04 7.38 7.71 1ydgH1 PHE 82 HZ 0.56 0.02 -0.11 -0.04 7.32 7.74 1ydgH1 SER 83 H 0.14 0.57 0.40 -0.55 8.46 9.03 1ydgH1 SER 83 HA 0.08 0.39 0.96 -0.75 4.49 5.17 1ydgH1 SER 83 HB2 0.08 0.05 -0.19 -0.04 3.95 3.85 1ydgH1 SER 83 HB3 0.17 -0.07 0.04 -0.04 3.93 4.03 1ydgH1 SER 84 H 0.07 0.59 0.32 -0.55 8.46 8.89 1ydgH1 SER 84 HA 0.12 0.13 0.86 -0.75 4.49 4.85 1ydgH1 SER 84 HB2 0.06 0.03 -0.03 -0.04 3.95 3.96 1ydgH1 SER 84 HB3 0.06 0.05 0.04 -0.04 3.93 4.05 1ydgH1 PRO 85 HA 0.01 -0.01 0.83 -0.51 4.44 4.76 1ydgH1 PRO 85 HB2 -0.04 0.18 0.08 -0.04 2.28 2.46 1ydgH1 PRO 85 HB3 -0.02 -0.10 0.15 -0.04 2.02 2.01 1ydgH1 PRO 85 HG2 0.09 0.05 0.05 -0.04 2.03 2.18 1ydgH1 PRO 85 HG3 0.02 -0.18 0.08 -0.04 2.03 1.91 1ydgH1 PRO 85 HD2 0.25 0.01 0.24 -0.04 3.68 4.14 1ydgH1 PRO 85 HD3 0.09 0.36 0.17 -0.04 3.65 4.23 1ydgH1 THR 86 H -0.02 0.65 0.41 -0.55 8.28 8.78 1ydgH1 THR 86 HA -0.01 0.29 0.61 -0.75 4.39 4.52 1ydgH1 THR 86 HB -0.00 0.03 -0.00 -0.04 4.32 4.31 1ydgH1 THR 86 HG23 -0.04 0.04 0.07 -0.04 1.22 1.25 1ydgH1 ARG 87 H -0.04 0.77 0.11 -0.55 8.46 8.74 1ydgH1 ARG 87 HA -0.32 0.07 0.69 -0.75 4.34 4.03 1ydgH1 ARG 87 HB2 -0.11 -0.03 -0.29 -0.04 1.90 1.43 1ydgH1 ARG 87 HB3 -0.05 0.11 -0.00 -0.04 1.80 1.82 1ydgH1 ARG 87 HG2 -0.07 0.01 -0.03 -0.04 1.67 1.54 1ydgH1 ARG 87 HG3 -0.46 0.00 0.02 -0.04 1.67 1.19 1ydgH1 ARG 87 HD2 -0.11 -0.15 0.01 -0.04 3.22 2.93 1ydgH1 ARG 87 HD3 -0.14 0.02 0.02 -0.04 3.22 3.07 1ydgH1 PHE 88 H -0.40 0.16 0.05 -0.55 8.34 7.60 1ydgH1 PHE 88 HA -0.00 0.04 0.33 -0.75 4.62 4.23 1ydgH1 PHE 88 HB2 -0.01 0.17 0.11 -0.04 3.15 3.38 1ydgH1 PHE 88 HB3 -0.00 0.04 0.20 -0.04 3.06 3.25 1ydgH1 PHE 88 HD2 -0.00 0.03 -0.05 -0.04 7.28 7.23 1ydgH1 PHE 88 HE2 0.00 0.01 -0.01 -0.04 7.38 7.35 1ydgH1 PHE 88 HZ 0.00 0.02 -0.00 -0.04 7.32 7.30 1ydgH1 GLY 89 H 0.03 0.05 -0.16 -0.55 8.43 7.81 1ydgH1 GLY 89 HA2 0.04 -0.09 0.35 -0.51 4.01 3.79 1ydgH1 GLY 89 HA3 0.06 0.11 0.40 -0.51 4.01 4.07 1ydgH1 GLY 90 H 0.05 0.42 -0.55 -0.55 8.43 7.81 1ydgH1 GLY 90 HA2 0.02 0.16 0.75 -0.51 4.01 4.43 1ydgH1 GLY 90 HA3 0.03 0.11 0.30 -0.51 4.01 3.95 1ydgH1 ALA 91 H 0.01 0.14 0.08 -0.55 8.40 8.09 1ydgH1 ALA 91 HA 0.01 0.16 0.56 -0.75 4.34 4.32 1ydgH1 ALA 91 HB3 0.03 0.01 0.03 -0.04 1.41 1.43 1ydgH1 THR 92 H -0.03 0.12 0.14 -0.55 8.28 7.96 1ydgH1 THR 92 HA -0.09 0.17 0.51 -0.75 4.39 4.22 1ydgH1 THR 92 HB -0.35 -0.11 0.13 -0.04 4.32 3.95 1ydgH1 THR 92 HG23 -0.04 0.08 0.03 -0.04 1.22 1.25 1ydgH1 SER 93 H -0.09 0.19 0.16 -0.55 8.46 8.17 1ydgH1 SER 93 HA -0.04 0.16 0.49 -0.75 4.49 4.34 1ydgH1 SER 93 HB2 -0.03 0.08 0.04 -0.04 3.95 4.00 1ydgH1 SER 93 HB3 -0.02 0.08 0.11 -0.04 3.93 4.06 1ydgH1 GLN 94 H -0.28 0.02 -0.17 -0.55 8.47 7.50 1ydgH1 GLN 94 HA -0.12 0.16 0.41 -0.75 4.36 4.05 1ydgH1 GLN 94 HB2 -0.98 -0.13 0.06 -0.04 2.15 1.07 1ydgH1 GLN 94 HB3 -0.31 0.26 -0.04 -0.04 2.02 1.89 1ydgH1 GLN 94 HG2 -0.20 0.02 0.12 -0.04 2.40 2.30 1ydgH1 GLN 94 HG3 -0.14 0.02 0.08 -0.04 2.39 2.31 1ydgH1 GLN 94 HE21 0.10 0.04 0.03 -0.04 6.97 7.10 1ydgH1 GLN 94 HE22 0.22 -0.07 0.08 -0.04 7.69 7.87 1ydgH1 MET 95 H -0.20 -0.01 -0.24 -0.55 8.47 7.48 1ydgH1 MET 95 HA -0.02 0.09 0.44 -0.75 4.52 4.27 1ydgH1 MET 95 HB2 -0.03 -0.06 0.08 -0.04 2.15 2.11 1ydgH1 MET 95 HB3 -0.03 0.07 0.06 -0.04 2.03 2.09 1ydgH1 MET 95 HG2 0.02 -0.01 -0.10 -0.04 2.63 2.50 1ydgH1 MET 95 HG3 0.03 0.05 -0.35 -0.04 2.56 2.25 1ydgH1 MET 95 HE3 -0.14 -0.01 -0.11 -0.04 2.10 1.80 1ydgH1 ARG 96 H -0.03 0.45 -0.22 -0.55 8.46 8.11 1ydgH1 ARG 96 HA 0.03 0.06 0.46 -0.75 4.34 4.14 1ydgH1 ARG 96 HB2 -0.02 0.03 0.09 -0.04 1.90 1.96 1ydgH1 ARG 96 HB3 -0.01 0.01 0.00 -0.04 1.80 1.76 1ydgH1 ARG 96 HG2 -0.01 0.19 -0.16 -0.04 1.67 1.64 1ydgH1 ARG 96 HG3 -0.01 0.00 -0.09 -0.04 1.67 1.53 1ydgH1 ARG 96 HD2 0.03 -0.05 -0.16 -0.04 3.22 3.00 1ydgH1 ARG 96 HD3 0.00 -0.06 -0.08 -0.04 3.22 3.04 1ydgH1 ALA 97 H -0.01 0.55 -0.25 -0.55 8.40 8.14 1ydgH1 ALA 97 HA -0.00 0.02 0.36 -0.75 4.34 3.96 1ydgH1 ALA 97 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 1ydgH1 PHE 98 H 0.14 0.35 -0.20 -0.55 8.34 8.07 1ydgH1 PHE 98 HA -0.02 0.05 0.38 -0.75 4.62 4.28 1ydgH1 PHE 98 HB2 -0.06 -0.05 0.08 -0.04 3.15 3.07 1ydgH1 PHE 98 HB3 -0.09 0.10 0.10 -0.04 3.06 3.13 1ydgH1 PHE 98 HD2 -0.11 0.02 -0.11 -0.04 7.28 7.03 1ydgH1 PHE 98 HE2 0.11 -0.03 -0.36 -0.04 7.38 7.06 1ydgH1 PHE 98 HZ 0.07 0.09 -0.34 -0.04 7.32 7.10 1ydgH1 ILE 99 H 0.08 0.51 -0.15 -0.55 8.25 8.14 1ydgH1 ILE 99 HA -0.04 0.02 0.36 -0.75 4.18 3.77 1ydgH1 ILE 99 HB 0.08 0.07 0.17 -0.04 1.89 2.17 1ydgH1 ILE 99 HG12 0.66 0.01 -0.02 -0.04 1.49 2.10 1ydgH1 ILE 99 HG13 0.28 0.02 0.01 -0.04 1.21 1.48 1ydgH1 ILE 99 HG23 0.15 -0.01 -0.16 -0.04 0.93 0.87 1ydgH1 ILE 99 HD13 0.24 -0.03 -0.11 -0.04 0.88 0.94 1ydgH1 ASP 100 H -0.03 0.63 -0.22 -0.55 8.40 8.23 1ydgH1 ASP 100 HA -0.06 0.01 0.39 -0.75 4.63 4.22 1ydgH1 ASP 100 HB2 -0.03 0.14 0.12 -0.04 2.71 2.90 1ydgH1 ASP 100 HB3 -0.03 -0.06 0.08 -0.04 2.70 2.64 1ydgH1 THR 101 H -0.16 0.48 -0.55 -0.55 8.28 7.50 1ydgH1 THR 101 HA -0.06 0.10 0.79 -0.75 4.39 4.46 1ydgH1 THR 101 HB -0.06 -0.10 0.19 -0.04 4.32 4.31 1ydgH1 THR 101 HG23 -0.01 0.06 0.03 -0.04 1.22 1.26 1ydgH1 LEU 102 H -0.16 0.62 -0.21 -0.55 8.37 8.07 1ydgH1 LEU 102 HA -0.16 0.05 0.65 -0.75 4.35 4.13 1ydgH1 LEU 102 HB2 -0.19 0.16 0.07 -0.04 1.64 1.64 1ydgH1 LEU 102 HB3 -0.39 -0.05 0.11 -0.04 1.64 1.27 1ydgH1 LEU 102 HG -0.45 0.15 0.05 -0.04 1.64 1.35 1ydgH1 LEU 102 HD13 -0.30 -0.00 -0.05 -0.04 0.93 0.54 1ydgH1 LEU 102 HD23 -0.43 -0.01 -0.11 -0.04 0.89 0.30 1ydgH1 GLY 103 H -0.02 0.26 -0.37 -0.55 8.43 7.76 1ydgH1 GLY 103 HA2 0.22 0.07 0.36 -0.51 4.01 4.16 1ydgH1 GLY 103 HA3 0.10 0.10 0.25 -0.51 4.01 3.95 1ydgH1 GLY 104 H 0.02 0.19 -0.28 -0.55 8.43 7.82 1ydgH1 GLY 104 HA2 0.04 0.09 0.41 -0.51 4.01 4.04 1ydgH1 GLY 104 HA3 0.02 0.05 0.26 -0.51 4.01 3.82 1ydgH1 LEU 105 H -0.01 0.10 -0.14 -0.55 8.37 7.77 1ydgH1 LEU 105 HA -0.02 0.09 0.44 -0.75 4.35 4.10 1ydgH1 LEU 105 HB2 -0.08 -0.05 0.10 -0.04 1.64 1.57 1ydgH1 LEU 105 HB3 -0.11 0.07 -0.20 -0.04 1.64 1.36 1ydgH1 LEU 105 HG -0.05 0.18 -0.13 -0.04 1.64 1.60 1ydgH1 LEU 105 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.80 1ydgH1 LEU 105 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.70 1ydgH1 TRP 106 H 0.15 0.67 -0.09 -0.55 7.97 8.14 1ydgH1 TRP 106 HA -0.08 0.01 0.41 -0.75 4.62 4.21 1ydgH1 TRP 106 HB2 -0.09 0.00 -0.00 -0.04 3.23 3.10 1ydgH1 TRP 106 HB3 -0.02 -0.02 0.11 -0.04 3.23 3.26 1ydgH1 TRP 106 HD1 0.26 -0.01 -0.04 -0.04 7.22 7.39 1ydgH1 TRP 106 HE1 0.18 0.30 0.07 -0.04 10.20 10.71 1ydgH1 TRP 106 HE3 0.02 0.05 0.02 -0.04 7.59 7.64 1ydgH1 TRP 106 HZ2 0.10 -0.00 -0.01 -0.04 7.44 7.49 1ydgH1 TRP 106 HZ3 0.03 -0.04 -0.01 -0.04 7.13 7.07 1ydgH1 TRP 106 HH2 0.05 -0.04 -0.01 -0.04 7.19 7.14 1ydgH1 SER 107 H 0.14 0.57 -0.18 -0.55 8.46 8.45 1ydgH1 SER 107 HA -0.71 0.01 0.30 -0.75 4.49 3.34 1ydgH1 SER 107 HB2 -0.12 -0.07 0.10 -0.04 3.95 3.82 1ydgH1 SER 107 HB3 0.07 -0.02 0.14 -0.04 3.93 4.08 1ydgH1 SER 108 H -0.09 0.28 -0.43 -0.55 8.46 7.67 1ydgH1 SER 108 HA -0.11 0.10 0.69 -0.75 4.49 4.42 1ydgH1 SER 108 HB2 -0.05 0.02 0.08 -0.04 3.95 3.96 1ydgH1 SER 108 HB3 -0.05 -0.03 0.15 -0.04 3.93 3.96 1ydgH1 GLY 109 H -0.22 0.60 -0.28 -0.55 8.43 7.98 1ydgH1 GLY 109 HA2 -0.12 0.04 0.36 -0.51 4.01 3.78 1ydgH1 GLY 109 HA3 -0.09 0.03 0.45 -0.51 4.01 3.88 1ydgH1 LYS 110 H -0.06 0.52 -0.09 -0.55 8.42 8.23 1ydgH1 LYS 110 HA -0.02 0.21 0.38 -0.75 4.32 4.13 1ydgH1 LYS 110 HB2 -0.04 -0.00 -0.01 -0.04 1.87 1.78 1ydgH1 LYS 110 HB3 -0.03 -0.11 0.00 -0.04 1.79 1.60 1ydgH1 LYS 110 HG2 -0.01 -0.11 0.03 -0.04 1.46 1.33 1ydgH1 LYS 110 HG3 -0.01 0.11 0.11 -0.04 1.46 1.62 1ydgH1 LYS 110 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1ydgH1 LYS 110 HD3 -0.02 0.12 -0.11 -0.04 1.68 1.63 1ydgH1 LYS 110 HE2 -0.02 -0.05 -0.00 -0.04 2.99 2.88 1ydgH1 LYS 110 HE3 -0.03 0.10 -0.01 -0.04 2.99 3.01 1ydgH1 LEU 111 H -0.01 0.07 -0.30 -0.55 8.37 7.58 1ydgH1 LEU 111 HA -0.04 0.27 0.73 -0.75 4.35 4.56 1ydgH1 LEU 111 HB2 -0.06 0.01 -0.05 -0.04 1.64 1.50 1ydgH1 LEU 111 HB3 -0.19 -0.03 0.03 -0.04 1.64 1.42 1ydgH1 LEU 111 HG -0.21 -0.10 -0.42 -0.04 1.64 0.87 1ydgH1 LEU 111 HD13 -1.04 -0.03 -0.09 -0.04 0.93 -0.27 1ydgH1 LEU 111 HD23 -0.38 0.03 -0.12 -0.04 0.89 0.38 1ydgH1 ALA 112 H 0.03 0.15 -0.14 -0.55 8.40 7.89 1ydgH1 ALA 112 HA 0.12 0.19 0.28 -0.75 4.34 4.18 1ydgH1 ALA 112 HB3 0.04 -0.01 0.14 -0.04 1.41 1.54 1ydgH1 ASN 113 H 0.08 0.66 0.22 -0.55 8.53 8.95 1ydgH1 ASN 113 HA 0.05 -0.02 0.34 -0.75 4.76 4.37 1ydgH1 ASN 113 HB2 0.02 0.22 -0.04 -0.04 2.88 3.04 1ydgH1 ASN 113 HB3 0.02 -0.07 0.15 -0.04 2.79 2.85 1ydgH1 ASN 113 HD21 0.01 -0.07 -0.05 -0.04 7.03 6.88 1ydgH1 ASN 113 HD22 0.01 0.06 -0.10 -0.04 7.74 7.67 1ydgH1 LYS 114 H 0.09 0.21 -0.46 -0.55 8.42 7.72 1ydgH1 LYS 114 HA 0.04 0.25 0.81 -0.75 4.32 4.67 1ydgH1 LYS 114 HB2 0.13 -0.10 -0.08 -0.04 1.87 1.79 1ydgH1 LYS 114 HB3 0.08 -0.04 -0.20 -0.04 1.79 1.58 1ydgH1 LYS 114 HG2 0.01 0.10 0.02 -0.04 1.46 1.55 1ydgH1 LYS 114 HG3 0.04 0.06 -0.28 -0.04 1.46 1.24 1ydgH1 LYS 114 HD2 0.04 -0.17 -0.07 -0.04 1.69 1.45 1ydgH1 LYS 114 HD3 0.04 0.05 -0.06 -0.04 1.68 1.67 1ydgH1 LYS 114 HE2 0.00 -0.08 -0.14 -0.04 2.99 2.73 1ydgH1 LYS 114 HE3 -0.01 -0.15 0.06 -0.04 2.99 2.85 1ydgH1 THR 115 H 0.05 0.55 0.43 -0.55 8.28 8.77 1ydgH1 THR 115 HA 0.11 0.30 0.86 -0.75 4.39 4.90 1ydgH1 THR 115 HB 0.05 -0.05 0.13 -0.04 4.32 4.42 1ydgH1 THR 115 HG23 0.03 0.02 0.04 -0.04 1.22 1.27 1ydgH1 PHE 116 H 0.19 0.45 0.34 -0.55 8.34 8.76 1ydgH1 PHE 116 HA 0.01 0.37 0.92 -0.75 4.62 5.17 1ydgH1 PHE 116 HB2 0.05 0.10 -0.26 -0.04 3.15 3.00 1ydgH1 PHE 116 HB3 0.03 -0.07 -0.10 -0.04 3.06 2.89 1ydgH1 PHE 116 HD2 -0.10 -0.00 -0.20 -0.04 7.28 6.93 1ydgH1 PHE 116 HE2 -1.12 -0.09 -0.26 -0.04 7.38 5.87 1ydgH1 PHE 116 HZ -0.25 -0.12 -0.16 -0.04 7.32 6.76 1ydgH1 SER 117 H -0.55 0.58 0.39 -0.55 8.46 8.34 1ydgH1 SER 117 HA -0.00 0.08 0.32 -0.75 4.49 4.14 1ydgH1 SER 117 HB2 0.06 -0.03 0.16 -0.04 3.95 4.09 1ydgH1 SER 117 HB3 0.01 0.15 -0.05 -0.04 3.93 3.99 1ydgH1 ALA 118 H -0.11 0.29 0.26 -0.55 8.40 8.29 1ydgH1 ALA 118 HA -0.23 0.31 1.12 -0.75 4.34 4.78 1ydgH1 ALA 118 HB3 -0.26 -0.01 -0.00 -0.04 1.41 1.10 1ydgH1 MET 119 H 0.00 0.67 0.49 -0.55 8.47 9.08 1ydgH1 MET 119 HA 0.03 0.24 0.70 -0.75 4.52 4.73 1ydgH1 MET 119 HB2 0.02 -0.11 -0.03 -0.04 2.15 1.98 1ydgH1 MET 119 HB3 0.01 0.02 0.11 -0.04 2.03 2.13 1ydgH1 MET 119 HG2 -0.01 0.05 -0.17 -0.04 2.63 2.46 1ydgH1 MET 119 HG3 -0.02 0.03 -0.30 -0.04 2.56 2.23 1ydgH1 MET 119 HE3 -0.02 0.01 -0.27 -0.04 2.10 1.78 1ydgH1 THR 120 H 0.03 0.72 0.37 -0.55 8.28 8.85 1ydgH1 THR 120 HA 0.04 0.19 0.75 -0.75 4.39 4.61 1ydgH1 THR 120 HB 0.05 0.03 -0.32 -0.04 4.32 4.04 1ydgH1 THR 120 HG23 0.05 -0.02 -0.17 -0.04 1.22 1.03 1ydgH1 SER 121 H 0.01 0.29 0.34 -0.55 8.46 8.56 1ydgH1 SER 121 HA 0.00 0.17 0.63 -0.75 4.49 4.53 1ydgH1 SER 121 HB2 -0.01 0.14 0.17 -0.04 3.95 4.20 1ydgH1 SER 121 HB3 -0.00 0.02 -0.11 -0.04 3.93 3.79 1ydgH1 ALA 122 H -0.01 0.60 0.37 -0.55 8.40 8.81 1ydgH1 ALA 122 HA -0.03 0.09 0.67 -0.75 4.34 4.32 1ydgH1 ALA 122 HB3 -0.00 0.05 -0.04 -0.04 1.41 1.37 1ydgH1 GLN 123 H -0.03 0.17 0.22 -0.55 8.47 8.28 1ydgH1 GLN 123 HA -0.01 0.31 0.70 -0.75 4.36 4.60 1ydgH1 GLN 123 HB2 -0.02 -0.04 0.15 -0.04 2.15 2.19 1ydgH1 GLN 123 HB3 -0.01 0.06 0.14 -0.04 2.02 2.17 1ydgH1 GLN 123 HG2 -0.03 0.19 0.08 -0.04 2.40 2.61 1ydgH1 GLN 123 HG3 -0.04 -0.13 0.06 -0.04 2.39 2.24 1ydgH1 GLN 123 HE21 -0.02 0.03 0.03 -0.04 6.97 6.97 1ydgH1 GLN 123 HE22 -0.03 -0.04 0.06 -0.04 7.69 7.64 1ydgH1 ASN 124 H -0.00 0.03 -0.10 -0.55 8.53 7.91 1ydgH1 ASN 124 HA 0.01 0.26 0.84 -0.75 4.76 5.11 1ydgH1 ASN 124 HB2 0.01 -0.11 0.06 -0.04 2.88 2.80 1ydgH1 ASN 124 HB3 0.01 0.02 0.05 -0.04 2.79 2.83 1ydgH1 ASN 124 HD21 0.01 0.09 -0.05 -0.04 7.03 7.04 1ydgH1 ASN 124 HD22 0.00 -0.07 0.03 -0.04 7.74 7.67 1ydgH1 VAL 125 H 0.01 0.24 0.11 -0.55 8.24 8.06 1ydgH1 VAL 125 HA 0.02 0.10 0.29 -0.75 4.13 3.78 1ydgH1 VAL 125 HB 0.02 0.01 0.02 -0.04 2.12 2.13 1ydgH1 VAL 125 HG13 0.02 0.03 0.01 -0.04 0.97 0.99 1ydgH1 VAL 125 HG23 0.01 0.02 0.08 -0.04 0.95 1.02 1ydgH1 ASN 126 H 0.02 0.09 -0.20 -0.55 8.53 7.90 1ydgH1 ASN 126 HA 0.04 0.20 0.77 -0.75 4.76 5.01 1ydgH1 ASN 126 HB2 0.03 0.02 0.05 -0.04 2.88 2.93 1ydgH1 ASN 126 HB3 0.03 0.03 0.18 -0.04 2.79 2.99 1ydgH1 ASN 126 HD21 0.03 0.08 -0.03 -0.04 7.03 7.06 1ydgH1 ASN 126 HD22 0.02 0.00 -0.00 -0.04 7.74 7.73 1ydgH1 GLY 127 H 0.02 0.44 -0.55 -0.55 8.43 7.80 1ydgH1 GLY 127 HA2 0.03 0.23 0.47 -0.51 4.01 4.23 1ydgH1 GLY 127 HA3 0.02 -0.03 0.32 -0.51 4.01 3.81 1ydgH1 GLY 128 H 0.04 0.31 -0.36 -0.55 8.43 7.88 1ydgH1 GLY 128 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 1ydgH1 GLY 128 HA3 0.03 0.14 0.78 -0.51 4.01 4.45 1ydgH1 GLN 129 H 0.04 0.15 -0.20 -0.55 8.47 7.92 1ydgH1 GLN 129 HA 0.04 0.08 0.24 -0.75 4.36 3.96 1ydgH1 GLN 129 HB2 0.04 0.20 0.05 -0.04 2.15 2.39 1ydgH1 GLN 129 HB3 0.04 0.06 0.00 -0.04 2.02 2.09 1ydgH1 GLN 129 HG2 0.02 -0.10 -0.23 -0.04 2.40 2.05 1ydgH1 GLN 129 HG3 0.02 -0.05 -0.19 -0.04 2.39 2.12 1ydgH1 GLN 129 HE21 0.01 -0.07 -0.25 -0.04 6.97 6.62 1ydgH1 GLN 129 HE22 0.01 0.09 -0.24 -0.04 7.69 7.51 1ydgH1 GLU 130 H 0.07 -0.13 -0.44 -0.55 8.60 7.55 1ydgH1 GLU 130 HA 0.19 0.27 0.83 -0.75 4.29 4.82 1ydgH1 GLU 130 HB2 0.10 -0.05 0.02 -0.04 2.09 2.12 1ydgH1 GLU 130 HB3 0.20 0.07 -0.03 -0.04 1.99 2.19 1ydgH1 GLU 130 HG2 0.25 0.07 -0.05 -0.04 2.34 2.57 1ydgH1 GLU 130 HG3 0.12 -0.09 -0.20 -0.04 2.34 2.13 1ydgH1 THR 131 H 0.04 -0.04 -0.02 -0.55 8.28 7.71 1ydgH1 THR 131 HA -0.03 0.11 0.44 -0.75 4.39 4.15 1ydgH1 THR 131 HB 0.01 0.11 0.09 -0.04 4.32 4.49 1ydgH1 THR 131 HG23 0.01 -0.00 0.04 -0.04 1.22 1.22 1ydgH1 THR 132 H 0.03 0.34 -0.14 -0.55 8.28 7.97 1ydgH1 THR 132 HA 0.02 0.07 0.18 -0.75 4.39 3.91 1ydgH1 THR 132 HB 0.04 0.00 -0.12 -0.04 4.32 4.20 1ydgH1 THR 132 HG23 0.03 -0.01 -0.42 -0.04 1.22 0.79 1ydgH1 LEU 133 H 0.06 0.09 -0.62 -0.55 8.37 7.35 1ydgH1 LEU 133 HA 0.06 0.04 0.17 -0.75 4.35 3.88 1ydgH1 LEU 133 HB2 0.15 0.12 -0.02 -0.04 1.64 1.84 1ydgH1 LEU 133 HB3 0.31 0.07 -0.17 -0.04 1.64 1.81 1ydgH1 LEU 133 HG 0.10 -0.10 -0.25 -0.04 1.64 1.34 1ydgH1 LEU 133 HD13 0.18 0.01 -0.22 -0.04 0.93 0.86 1ydgH1 LEU 133 HD23 0.08 0.02 -0.45 -0.04 0.89 0.50 1ydgH1 GLN 134 H -0.00 0.43 -0.16 -0.55 8.47 8.19 1ydgH1 GLN 134 HA 0.05 0.01 0.34 -0.75 4.36 4.01 1ydgH1 GLN 134 HB2 -0.17 0.01 0.11 -0.04 2.15 2.05 1ydgH1 GLN 134 HB3 -0.05 0.13 0.20 -0.04 2.02 2.26 1ydgH1 GLN 134 HG2 -0.04 -0.01 -0.25 -0.04 2.40 2.07 1ydgH1 GLN 134 HG3 -0.11 -0.00 0.00 -0.04 2.39 2.24 1ydgH1 GLN 134 HE21 -0.06 -0.01 -0.03 -0.04 6.97 6.83 1ydgH1 GLN 134 HE22 -0.12 0.02 -0.02 -0.04 7.69 7.52 1ydgH1 THR 135 H 0.01 0.64 -0.10 -0.55 8.28 8.27 1ydgH1 THR 135 HA -0.03 0.00 0.37 -0.75 4.39 3.99 1ydgH1 THR 135 HB -0.02 -0.05 0.05 -0.04 4.32 4.26 1ydgH1 THR 135 HG23 -0.00 0.06 0.07 -0.04 1.22 1.31 1ydgH1 LEU 136 H 0.02 0.46 -0.28 -0.55 8.37 8.02 1ydgH1 LEU 136 HA -0.02 -0.01 0.41 -0.75 4.35 3.98 1ydgH1 LEU 136 HB2 -0.01 0.17 0.13 -0.04 1.64 1.88 1ydgH1 LEU 136 HB3 0.23 -0.02 -0.04 -0.04 1.64 1.77 1ydgH1 LEU 136 HG 0.07 0.14 -0.01 -0.04 1.64 1.80 1ydgH1 LEU 136 HD13 0.16 -0.03 -0.11 -0.04 0.93 0.91 1ydgH1 LEU 136 HD23 0.20 -0.03 -0.08 -0.04 0.89 0.93 1ydgH1 TYR 137 H 0.03 0.55 -0.02 -0.55 8.29 8.30 1ydgH1 TYR 137 HA -0.11 0.03 0.42 -0.75 4.56 4.14 1ydgH1 TYR 137 HB2 -0.04 0.07 0.11 -0.04 3.06 3.16 1ydgH1 TYR 137 HB3 -0.03 -0.01 -0.06 -0.04 2.98 2.83 1ydgH1 TYR 137 HD2 0.11 -0.00 -0.17 -0.04 7.15 7.04 1ydgH1 TYR 137 HE2 0.11 0.09 -0.01 -0.04 6.85 7.00 1ydgH1 MET 138 H -0.01 0.57 -0.13 -0.55 8.47 8.35 1ydgH1 MET 138 HA -0.05 0.02 0.43 -0.75 4.52 4.17 1ydgH1 MET 138 HB2 -0.06 0.09 0.11 -0.04 2.15 2.25 1ydgH1 MET 138 HB3 -0.02 -0.03 -0.01 -0.04 2.03 1.93 1ydgH1 MET 138 HG2 -0.02 0.16 -0.06 -0.04 2.63 2.67 1ydgH1 MET 138 HG3 -0.02 -0.06 -0.03 -0.04 2.56 2.41 1ydgH1 MET 138 HE3 -0.03 -0.00 -0.01 -0.04 2.10 2.02 1ydgH1 THR 139 H -0.23 0.48 -0.15 -0.55 8.28 7.83 1ydgH1 THR 139 HA -0.42 -0.01 0.46 -0.75 4.39 3.66 1ydgH1 THR 139 HB -0.44 0.23 0.18 -0.04 4.32 4.25 1ydgH1 THR 139 HG23 -0.61 -0.02 -0.17 -0.04 1.22 0.38 1ydgH1 ALA 140 H -0.88 0.41 -0.22 -0.55 8.40 7.16 1ydgH1 ALA 140 HA -2.11 0.02 0.27 -0.75 4.34 1.76 1ydgH1 ALA 140 HB3 -1.31 0.03 0.01 -0.04 1.41 0.10 1ydgH1 MET 141 H -0.31 0.45 -0.24 -0.55 8.47 7.82 1ydgH1 MET 141 HA -0.09 0.07 0.53 -0.75 4.52 4.29 1ydgH1 MET 141 HB2 -0.10 0.17 0.12 -0.04 2.15 2.30 1ydgH1 MET 141 HB3 -0.09 -0.05 0.05 -0.04 2.03 1.89 1ydgH1 MET 141 HG2 -0.05 -0.01 0.03 -0.04 2.63 2.56 1ydgH1 MET 141 HG3 -0.07 0.22 0.03 -0.04 2.56 2.70 1ydgH1 MET 141 HE3 -0.03 -0.02 -0.07 -0.04 2.10 1.94 1ydgH1 HIS 142 H -0.08 0.43 -0.18 -0.55 8.41 8.03 1ydgH1 HIS 142 HA 0.07 0.03 0.56 -0.75 4.63 4.52 1ydgH1 HIS 142 HB2 -0.33 0.27 0.14 -0.04 3.26 3.31 1ydgH1 HIS 142 HB3 -0.12 -0.07 0.04 -0.04 3.20 3.01 1ydgH1 HIS 142 HD2 -0.11 -0.01 0.02 -0.04 6.97 6.82 1ydgH1 HIS 142 HE1 -0.09 -0.07 -0.05 -0.04 7.75 7.50 1ydgH1 TRP 143 H -0.04 0.33 -0.52 -0.55 7.97 7.19 1ydgH1 TRP 143 HA 0.36 0.08 0.58 -0.75 4.62 4.89 1ydgH1 TRP 143 HB2 -0.00 0.13 -0.00 -0.04 3.23 3.32 1ydgH1 TRP 143 HB3 0.09 -0.02 -0.07 -0.04 3.23 3.18 1ydgH1 TRP 143 HD1 0.08 0.02 -0.38 -0.04 7.22 6.90 1ydgH1 TRP 143 HE1 -0.17 -0.06 -0.13 -0.04 10.20 9.80 1ydgH1 TRP 143 HE3 -0.13 0.12 -0.06 -0.04 7.59 7.48 1ydgH1 TRP 143 HZ2 -0.00 -0.07 -0.09 -0.04 7.44 7.24 1ydgH1 TRP 143 HZ3 -0.34 0.01 -0.10 -0.04 7.13 6.66 1ydgH1 TRP 143 HH2 -0.05 -0.07 -0.10 -0.04 7.19 6.93 1ydgH1 GLY 144 H 0.15 0.36 -0.32 -0.55 8.43 8.08 1ydgH1 GLY 144 HA2 0.08 0.04 0.34 -0.51 4.01 3.95 1ydgH1 GLY 144 HA3 0.11 0.02 0.65 -0.51 4.01 4.29 1ydgH1 ALA 145 H 0.12 0.30 -0.02 -0.55 8.40 8.25 1ydgH1 ALA 145 HA 0.14 0.14 0.57 -0.75 4.34 4.45 1ydgH1 ALA 145 HB3 0.15 -0.01 -0.09 -0.04 1.41 1.42 1ydgH1 VAL 146 H 0.11 0.78 0.15 -0.55 8.24 8.73 1ydgH1 VAL 146 HA 0.06 0.06 0.70 -0.75 4.13 4.20 1ydgH1 VAL 146 HB 0.06 0.04 -0.02 -0.04 2.12 2.16 1ydgH1 VAL 146 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 1ydgH1 VAL 146 HG23 0.04 0.01 -0.09 -0.04 0.95 0.87 1ydgH1 LEU 147 H 0.07 0.15 0.11 -0.55 8.37 8.15 1ydgH1 LEU 147 HA 0.25 0.19 0.68 -0.75 4.35 4.71 1ydgH1 LEU 147 HB2 0.04 -0.04 0.13 -0.04 1.64 1.72 1ydgH1 LEU 147 HB3 0.23 -0.02 0.05 -0.04 1.64 1.86 1ydgH1 LEU 147 HG 0.06 0.06 0.01 -0.04 1.64 1.72 1ydgH1 LEU 147 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.92 1ydgH1 LEU 147 HD23 0.15 -0.02 -0.32 -0.04 0.89 0.66 1ydgH1 THR 148 H 0.17 0.62 0.29 -0.55 8.28 8.81 1ydgH1 THR 148 HA 0.03 0.20 0.92 -0.75 4.39 4.78 1ydgH1 THR 148 HB 0.01 -0.00 0.07 -0.04 4.32 4.35 1ydgH1 THR 148 HG23 0.04 0.04 -0.20 -0.04 1.22 1.06 1ydgH1 PRO 149 HA 0.08 0.06 0.53 -0.51 4.44 4.61 1ydgH1 PRO 149 HB2 -0.07 0.11 0.14 -0.04 2.28 2.42 1ydgH1 PRO 149 HB3 -0.20 0.04 0.20 -0.04 2.02 2.01 1ydgH1 PRO 149 HG2 -0.07 -0.01 -0.01 -0.04 2.03 1.91 1ydgH1 PRO 149 HG3 -0.18 -0.02 0.02 -0.04 2.03 1.82 1ydgH1 PRO 149 HD2 -0.02 0.34 -0.12 -0.04 3.68 3.84 1ydgH1 PRO 149 HD3 -0.06 0.02 -0.16 -0.04 3.65 3.41 1ydgH1 PRO 150 HA -0.06 0.15 0.52 -0.51 4.44 4.54 1ydgH1 PRO 150 HB2 -0.03 -0.00 -0.05 -0.04 2.28 2.16 1ydgH1 PRO 150 HB3 -0.05 -0.04 0.08 -0.04 2.02 1.97 1ydgH1 PRO 150 HG2 -0.10 0.11 -0.03 -0.04 2.03 1.97 1ydgH1 PRO 150 HG3 -0.03 -0.10 0.01 -0.04 2.03 1.87 1ydgH1 PRO 150 HD2 0.01 0.17 -0.18 -0.04 3.68 3.63 1ydgH1 PRO 150 HD3 0.01 0.09 0.15 -0.04 3.65 3.87 1ydgH1 GLY 151 H -0.14 0.57 -0.01 -0.55 8.43 8.29 1ydgH1 GLY 151 HA2 -0.27 -0.01 0.32 -0.51 4.01 3.54 1ydgH1 GLY 151 HA3 -0.10 0.06 0.51 -0.51 4.01 3.97 1ydgH1 TYR 152 H 0.02 0.18 0.07 -0.55 8.29 8.01 1ydgH1 TYR 152 HA -0.32 0.11 0.75 -0.75 4.56 4.35 1ydgH1 TYR 152 HB2 -0.11 0.04 0.11 -0.04 3.06 3.06 1ydgH1 TYR 152 HB3 -0.49 -0.01 0.15 -0.04 2.98 2.58 1ydgH1 TYR 152 HD2 -0.81 -0.04 -0.07 -0.04 7.15 6.20 1ydgH1 TYR 152 HE2 -0.22 -0.02 -0.06 -0.04 6.85 6.51 1ydgH1 THR 153 H 0.02 0.46 -0.29 -0.55 8.28 7.92 1ydgH1 THR 153 HA 0.07 0.08 0.35 -0.75 4.39 4.14 1ydgH1 THR 153 HB 0.15 -0.03 0.12 -0.04 4.32 4.52 1ydgH1 THR 153 HG23 0.05 -0.00 0.03 -0.04 1.22 1.26 1ydgH1 ASP 154 H -0.11 0.12 -0.26 -0.55 8.40 7.60 1ydgH1 ASP 154 HA -0.12 0.21 0.34 -0.75 4.63 4.31 1ydgH1 ASP 154 HB2 -1.30 0.20 -0.06 -0.04 2.71 1.51 1ydgH1 ASP 154 HB3 -0.62 -0.12 -0.01 -0.04 2.70 1.91 1ydgH1 GLU 155 H -0.00 0.26 0.10 -0.55 8.60 8.41 1ydgH1 GLU 155 HA 0.35 0.12 0.42 -0.75 4.29 4.42 1ydgH1 GLU 155 HB2 0.03 0.00 0.10 -0.04 2.09 2.17 1ydgH1 GLU 155 HB3 0.06 0.02 0.02 -0.04 1.99 2.05 1ydgH1 GLU 155 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 1ydgH1 GLU 155 HG3 0.04 0.03 0.04 -0.04 2.34 2.41 1ydgH1 VAL 156 H -0.04 0.10 -0.31 -0.55 8.24 7.45 1ydgH1 VAL 156 HA 0.03 0.07 0.37 -0.75 4.13 3.85 1ydgH1 VAL 156 HB -0.02 0.02 -0.00 -0.04 2.12 2.08 1ydgH1 VAL 156 HG13 -0.05 0.03 -0.20 -0.04 0.97 0.70 1ydgH1 VAL 156 HG23 0.01 0.00 -0.15 -0.04 0.95 0.77 1ydgH1 ILE 157 H -0.06 0.32 -0.35 -0.55 8.25 7.62 1ydgH1 ILE 157 HA -0.07 0.05 0.42 -0.75 4.18 3.84 1ydgH1 ILE 157 HB -0.29 0.07 0.09 -0.04 1.89 1.71 1ydgH1 ILE 157 HG12 -0.09 -0.11 0.00 -0.04 1.49 1.26 1ydgH1 ILE 157 HG13 -0.12 0.19 -0.07 -0.04 1.21 1.17 1ydgH1 ILE 157 HG23 -0.41 0.09 -0.21 -0.04 0.93 0.36 1ydgH1 ILE 157 HD13 0.04 -0.00 -0.05 -0.04 0.88 0.82 1ydgH1 PHE 158 H -0.04 0.26 -0.13 -0.55 8.34 7.88 1ydgH1 PHE 158 HA 0.12 0.03 0.40 -0.75 4.62 4.42 1ydgH1 PHE 158 HB2 0.03 0.17 0.14 -0.04 3.15 3.45 1ydgH1 PHE 158 HB3 0.02 0.00 -0.00 -0.04 3.06 3.04 1ydgH1 PHE 158 HD2 0.01 -0.01 0.05 -0.04 7.28 7.29 1ydgH1 PHE 158 HE2 -0.21 0.04 -0.03 -0.04 7.38 7.14 1ydgH1 PHE 158 HZ -0.16 0.03 0.00 -0.04 7.32 7.15 1ydgH1 LYS 159 H 0.16 0.33 -0.23 -0.55 8.42 8.11 1ydgH1 LYS 159 HA 0.08 0.05 0.30 -0.75 4.32 4.00 1ydgH1 LYS 159 HB2 0.05 0.09 0.11 -0.04 1.87 2.08 1ydgH1 LYS 159 HB3 0.04 -0.07 0.05 -0.04 1.79 1.77 1ydgH1 LYS 159 HG2 0.04 -0.01 0.01 -0.04 1.46 1.46 1ydgH1 LYS 159 HG3 0.09 0.14 0.03 -0.04 1.46 1.68 1ydgH1 LYS 159 HD2 0.03 -0.05 -0.06 -0.04 1.69 1.57 1ydgH1 LYS 159 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1ydgH1 LYS 159 HE2 0.02 0.02 -0.06 -0.04 2.99 2.92 1ydgH1 LYS 159 HE3 0.04 0.05 -0.17 -0.04 2.99 2.87 1ydgH1 SER 160 H 0.04 0.38 -0.39 -0.55 8.46 7.94 1ydgH1 SER 160 HA 0.02 0.05 0.61 -0.75 4.49 4.42 1ydgH1 SER 160 HB2 0.00 -0.08 0.09 -0.04 3.95 3.92 1ydgH1 SER 160 HB3 0.01 0.08 -0.13 -0.04 3.93 3.85 1ydgH1 GLY 161 H 0.06 0.42 -0.24 -0.55 8.43 8.12 1ydgH1 GLY 161 HA2 0.05 0.01 0.28 -0.51 4.01 3.84 1ydgH1 GLY 161 HA3 0.02 0.12 0.79 -0.51 4.01 4.43 1ydgH1 GLY 162 H 0.02 0.41 0.11 -0.55 8.43 8.43 1ydgH1 GLY 162 HA2 -0.04 -0.01 -0.03 -0.51 4.01 3.42 1ydgH1 GLY 162 HA3 0.17 0.04 0.32 -0.51 4.01 4.02 1ydgH1 ASN 163 H -0.11 0.11 -0.13 -0.55 8.53 7.86 1ydgH1 ASN 163 HA -0.20 0.21 0.89 -0.75 4.76 4.91 1ydgH1 ASN 163 HB2 -0.03 0.00 0.01 -0.04 2.88 2.82 1ydgH1 ASN 163 HB3 -0.06 0.07 0.18 -0.04 2.79 2.94 1ydgH1 ASN 163 HD21 0.13 0.18 0.04 -0.04 7.03 7.34 1ydgH1 ASN 163 HD22 0.04 -0.09 -0.01 -0.04 7.74 7.64 1ydgH1 PRO 164 HA -0.52 0.34 0.42 -0.51 4.44 4.17 1ydgH1 PRO 164 HB2 -0.44 0.01 -0.02 -0.04 2.28 1.79 1ydgH1 PRO 164 HB3 -1.10 0.01 -0.14 -0.04 2.02 0.75 1ydgH1 PRO 164 HG2 -1.14 0.01 -0.01 -0.04 2.03 0.85 1ydgH1 PRO 164 HG3 -0.40 0.06 0.01 -0.04 2.03 1.66 1ydgH1 PRO 164 HD2 -0.59 0.03 0.23 -0.04 3.68 3.31 1ydgH1 PRO 164 HD3 -0.43 0.43 0.06 -0.04 3.65 3.67 1ydgH1 TYR 165 H -0.39 0.08 -0.22 -0.55 8.29 7.21 1ydgH1 TYR 165 HA -0.12 0.13 0.57 -0.75 4.56 4.38 1ydgH1 TYR 165 HB2 0.05 0.03 -0.01 -0.04 3.06 3.09 1ydgH1 TYR 165 HB3 0.06 0.00 0.02 -0.04 2.98 3.03 1ydgH1 TYR 165 HD2 -0.06 0.03 -0.01 -0.04 7.15 7.07 1ydgH1 TYR 165 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 1ydgH1 GLY 166 H 0.02 0.18 -0.20 -0.55 8.43 7.88 1ydgH1 GLY 166 HA2 0.05 0.02 0.35 -0.51 4.01 3.92 1ydgH1 GLY 166 HA3 0.13 0.32 0.61 -0.51 4.01 4.56 1ydgH1 ALA 167 H 0.01 0.18 0.19 -0.55 8.40 8.23 1ydgH1 ALA 167 HA -0.01 0.04 0.47 -0.75 4.34 4.08 1ydgH1 ALA 167 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 1ydgH1 SER 168 H 0.00 0.22 0.26 -0.55 8.46 8.40 1ydgH1 SER 168 HA 0.02 0.33 0.82 -0.75 4.49 4.90 1ydgH1 SER 168 HB2 0.03 -0.14 -0.01 -0.04 3.95 3.78 1ydgH1 SER 168 HB3 0.04 0.17 -0.04 -0.04 3.93 4.06 1ydgH1 VAL 169 H 0.00 0.47 0.33 -0.55 8.24 8.50 1ydgH1 VAL 169 HA -0.00 0.20 0.91 -0.75 4.13 4.48 1ydgH1 VAL 169 HB -0.01 -0.04 0.08 -0.04 2.12 2.11 1ydgH1 VAL 169 HG13 -0.01 -0.02 -0.28 -0.04 0.97 0.61 1ydgH1 VAL 169 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 1ydgH1 THR 170 H 0.00 0.22 0.13 -0.55 8.28 8.08 1ydgH1 THR 170 HA -0.00 0.24 0.74 -0.75 4.39 4.62 1ydgH1 THR 170 HB 0.00 -0.01 0.16 -0.04 4.32 4.43 1ydgH1 THR 170 HG23 0.00 -0.01 -0.27 -0.04 1.22 0.91 1ydgH1 ALA 171 H -0.01 0.47 0.20 -0.55 8.40 8.52 1ydgH1 ALA 171 HA -0.01 0.01 0.46 -0.75 4.34 4.05 1ydgH1 ALA 171 HB3 -0.03 -0.04 -0.02 -0.04 1.41 1.29 1ydgH1 ASN 172 H -0.01 0.17 0.20 -0.55 8.53 8.35 1ydgH1 ASN 172 HA -0.01 0.21 0.76 -0.75 4.76 4.96 1ydgH1 ASN 172 HB2 -0.00 0.02 0.21 -0.04 2.88 3.07 1ydgH1 ASN 172 HB3 -0.00 0.08 -0.06 -0.04 2.79 2.76 1ydgH1 ASN 172 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 1ydgH1 ASN 172 HD22 -0.00 0.03 0.05 -0.04 7.74 7.78 1ydgH1 GLY 173 H -0.01 0.01 0.02 -0.55 8.43 7.90 1ydgH1 GLY 173 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 1ydgH1 GLY 173 HA3 -0.00 0.16 0.61 -0.51 4.01 4.27 1ydgH1 GLN 174 H -0.00 0.11 -0.61 -0.55 8.47 7.42 1ydgH1 GLN 174 HA -0.00 0.09 0.39 -0.75 4.36 4.08 1ydgH1 GLN 174 HB2 -0.00 -0.00 0.06 -0.04 2.15 2.16 1ydgH1 GLN 174 HB3 -0.01 0.01 -0.03 -0.04 2.02 1.96 1ydgH1 GLN 174 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.35 1ydgH1 GLN 174 HG3 -0.01 0.07 0.06 -0.04 2.39 2.47 1ydgH1 GLN 174 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.95 1ydgH1 GLN 174 HE22 -0.00 -0.00 0.03 -0.04 7.69 7.68 1ydgH1 PRO 175 HA -0.02 0.07 0.51 -0.51 4.44 4.49 1ydgH1 PRO 175 HB2 -0.02 0.05 -0.09 -0.04 2.28 2.18 1ydgH1 PRO 175 HB3 -0.02 0.03 0.10 -0.04 2.02 2.08 1ydgH1 PRO 175 HG2 -0.01 0.05 0.05 -0.04 2.03 2.08 1ydgH1 PRO 175 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 1ydgH1 PRO 175 HD2 -0.01 0.07 0.16 -0.04 3.68 3.86 1ydgH1 PRO 175 HD3 -0.01 0.13 0.19 -0.04 3.65 3.91 1ydgH1 LEU 176 H -0.03 0.11 0.09 -0.55 8.37 8.00 1ydgH1 LEU 176 HA -0.02 0.01 0.41 -0.75 4.35 3.99 1ydgH1 LEU 176 HB2 -0.05 0.01 0.11 -0.04 1.64 1.67 1ydgH1 LEU 176 HB3 -0.03 0.04 -0.11 -0.04 1.64 1.49 1ydgH1 LEU 176 HG -0.03 -0.02 -0.06 -0.04 1.64 1.48 1ydgH1 LEU 176 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.81 1ydgH1 LEU 176 HD23 -0.07 -0.00 -0.23 -0.04 0.89 0.55 1ydgH1 LEU 177 H -0.01 0.11 0.20 -0.55 8.37 8.11 1ydgH1 LEU 177 HA -0.01 0.15 0.52 -0.75 4.35 4.25 1ydgH1 LEU 177 HB2 -0.00 -0.09 0.17 -0.04 1.64 1.68 1ydgH1 LEU 177 HB3 -0.00 -0.05 0.12 -0.04 1.64 1.66 1ydgH1 LEU 177 HG -0.01 0.10 0.11 -0.04 1.64 1.80 1ydgH1 LEU 177 HD13 -0.00 0.01 0.07 -0.04 0.93 0.98 1ydgH1 LEU 177 HD23 -0.00 0.02 0.05 -0.04 0.89 0.91 1ydgH1 GLU 178 H -0.01 0.23 0.18 -0.55 8.60 8.45 1ydgH1 GLU 178 HA -0.01 0.10 0.39 -0.75 4.29 4.01 1ydgH1 GLU 178 HB2 -0.01 0.09 0.13 -0.04 2.09 2.25 1ydgH1 GLU 178 HB3 -0.00 -0.01 0.11 -0.04 1.99 2.05 1ydgH1 GLU 178 HG2 -0.00 0.06 -0.01 -0.04 2.34 2.34 1ydgH1 GLU 178 HG3 -0.00 -0.01 -0.20 -0.04 2.34 2.09 1ydgH1 ASN 179 H 0.00 0.10 -0.19 -0.55 8.53 7.88 1ydgH1 ASN 179 HA 0.01 0.10 0.44 -0.75 4.76 4.55 1ydgH1 ASN 179 HB2 0.00 -0.10 0.05 -0.04 2.88 2.79 1ydgH1 ASN 179 HB3 0.01 0.09 -0.15 -0.04 2.79 2.70 1ydgH1 ASN 179 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 1ydgH1 ASN 179 HD22 0.01 -0.02 0.04 -0.04 7.74 7.74 1ydgH1 ASP 180 H -0.00 0.19 -0.25 -0.55 8.40 7.78 1ydgH1 ASP 180 HA -0.00 0.11 0.41 -0.75 4.63 4.39 1ydgH1 ASP 180 HB2 -0.01 0.08 0.13 -0.04 2.71 2.87 1ydgH1 ASP 180 HB3 -0.01 -0.01 -0.02 -0.04 2.70 2.61 1ydgH1 ARG 181 H -0.01 0.45 -0.11 -0.55 8.46 8.24 1ydgH1 ARG 181 HA -0.02 0.02 0.34 -0.75 4.34 3.93 1ydgH1 ARG 181 HB2 -0.01 0.06 0.10 -0.04 1.90 2.00 1ydgH1 ARG 181 HB3 -0.02 0.03 -0.03 -0.04 1.80 1.73 1ydgH1 ARG 181 HG2 -0.04 -0.03 -0.06 -0.04 1.67 1.50 1ydgH1 ARG 181 HG3 -0.03 0.10 -0.20 -0.04 1.67 1.50 1ydgH1 ARG 181 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.06 1ydgH1 ARG 181 HD3 -0.04 0.02 -0.05 -0.04 3.22 3.12 1ydgH1 ALA 182 H -0.00 0.57 -0.26 -0.55 8.40 8.16 1ydgH1 ALA 182 HA 0.01 0.04 0.31 -0.75 4.34 3.96 1ydgH1 ALA 182 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1ydgH1 SER 183 H 0.01 0.42 -0.29 -0.55 8.46 8.05 1ydgH1 SER 183 HA 0.05 -0.03 0.38 -0.75 4.49 4.13 1ydgH1 SER 183 HB2 -0.00 -0.05 0.00 -0.04 3.95 3.86 1ydgH1 SER 183 HB3 0.00 0.16 0.07 -0.04 3.93 4.13 1ydgH1 ILE 184 H -0.00 0.55 -0.15 -0.55 8.25 8.10 1ydgH1 ILE 184 HA -0.01 -0.02 0.44 -0.75 4.18 3.84 1ydgH1 ILE 184 HB -0.02 0.15 0.13 -0.04 1.89 2.10 1ydgH1 ILE 184 HG12 -0.02 -0.05 -0.00 -0.04 1.49 1.37 1ydgH1 ILE 184 HG13 -0.01 0.08 0.03 -0.04 1.21 1.26 1ydgH1 ILE 184 HG23 -0.03 0.01 -0.20 -0.04 0.93 0.67 1ydgH1 ILE 184 HD13 -0.04 -0.02 -0.10 -0.04 0.88 0.68 1ydgH1 ARG 185 H 0.01 0.51 -0.21 -0.55 8.46 8.21 1ydgH1 ARG 185 HA -0.00 0.02 0.32 -0.75 4.34 3.93 1ydgH1 ARG 185 HB2 0.02 0.06 0.14 -0.04 1.90 2.08 1ydgH1 ARG 185 HB3 0.02 -0.00 -0.00 -0.04 1.80 1.77 1ydgH1 ARG 185 HG2 -0.01 0.00 -0.03 -0.04 1.67 1.59 1ydgH1 ARG 185 HG3 -0.01 0.24 -0.03 -0.04 1.67 1.83 1ydgH1 ARG 185 HD2 -0.00 0.03 -0.04 -0.04 3.22 3.17 1ydgH1 ARG 185 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.08 1ydgH1 HIS 186 H 0.11 0.52 -0.12 -0.55 8.41 8.37 1ydgH1 HIS 186 HA -0.01 0.04 0.39 -0.75 4.63 4.30 1ydgH1 HIS 186 HB2 -0.01 -0.04 0.08 -0.04 3.26 3.26 1ydgH1 HIS 186 HB3 -0.02 0.05 0.12 -0.04 3.20 3.30 1ydgH1 HIS 186 HD2 -0.05 -0.01 -0.14 -0.04 6.97 6.73 1ydgH1 HIS 186 HE1 0.00 0.09 -0.09 -0.04 7.75 7.70 1ydgH1 GLN 187 H -0.01 0.52 -0.12 -0.55 8.47 8.31 1ydgH1 GLN 187 HA -0.23 0.03 0.40 -0.75 4.36 3.81 1ydgH1 GLN 187 HB2 -0.04 -0.02 0.15 -0.04 2.15 2.20 1ydgH1 GLN 187 HB3 -0.04 0.10 0.16 -0.04 2.02 2.20 1ydgH1 GLN 187 HG2 -0.05 0.03 -0.27 -0.04 2.40 2.06 1ydgH1 GLN 187 HG3 -0.05 0.06 0.05 -0.04 2.39 2.40 1ydgH1 GLN 187 HE21 -0.01 0.28 -0.03 -0.04 6.97 7.16 1ydgH1 GLN 187 HE22 -0.04 -0.00 -0.09 -0.04 7.69 7.52 1ydgH1 VAL 188 H -0.06 0.49 -0.21 -0.55 8.24 7.91 1ydgH1 VAL 188 HA -0.05 0.04 0.34 -0.75 4.13 3.71 1ydgH1 VAL 188 HB -0.02 0.04 0.04 -0.04 2.12 2.13 1ydgH1 VAL 188 HG13 -0.01 0.04 -0.14 -0.04 0.97 0.82 1ydgH1 VAL 188 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 1ydgH1 ARG 189 H -0.05 0.63 -0.05 -0.55 8.46 8.44 1ydgH1 ARG 189 HA -0.02 0.05 0.44 -0.75 4.34 4.05 1ydgH1 ARG 189 HB2 -0.00 0.14 0.14 -0.04 1.90 2.14 1ydgH1 ARG 189 HB3 -0.03 0.01 0.16 -0.04 1.80 1.90 1ydgH1 ARG 189 HG2 0.01 -0.02 -0.09 -0.04 1.67 1.54 1ydgH1 ARG 189 HG3 0.01 0.03 0.04 -0.04 1.67 1.71 1ydgH1 ARG 189 HD2 0.08 -0.05 -0.03 -0.04 3.22 3.18 1ydgH1 ARG 189 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 1ydgH1 ARG 190 H -0.20 0.72 -0.12 -0.55 8.46 8.31 1ydgH1 ARG 190 HA -0.07 -0.03 0.39 -0.75 4.34 3.87 1ydgH1 ARG 190 HB2 -0.44 -0.05 0.08 -0.04 1.90 1.45 1ydgH1 ARG 190 HB3 -0.28 0.16 0.13 -0.04 1.80 1.77 1ydgH1 ARG 190 HG2 -0.09 0.08 -0.21 -0.04 1.67 1.41 1ydgH1 ARG 190 HG3 -0.06 -0.08 0.00 -0.04 1.67 1.49 1ydgH1 ARG 190 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.10 1ydgH1 ARG 190 HD3 -0.13 -0.01 -0.02 -0.04 3.22 3.02 1ydgH1 GLN 191 H -0.09 0.52 -0.12 -0.55 8.47 8.24 1ydgH1 GLN 191 HA -0.03 0.02 0.45 -0.75 4.36 4.04 1ydgH1 GLN 191 HB2 -0.04 0.11 0.09 -0.04 2.15 2.27 1ydgH1 GLN 191 HB3 -0.04 0.05 0.08 -0.04 2.02 2.07 1ydgH1 GLN 191 HG2 -0.01 -0.02 -0.28 -0.04 2.40 2.05 1ydgH1 GLN 191 HG3 -0.00 -0.02 -0.00 -0.04 2.39 2.32 1ydgH1 GLN 191 HE21 -0.05 0.31 -0.22 -0.04 6.97 6.97 1ydgH1 GLN 191 HE22 0.01 -0.05 -0.25 -0.04 7.69 7.36 1ydgH1 VAL 192 H -0.03 0.64 -0.15 -0.55 8.24 8.14 1ydgH1 VAL 192 HA -0.01 -0.03 0.44 -0.75 4.13 3.78 1ydgH1 VAL 192 HB -0.01 0.13 0.18 -0.04 2.12 2.37 1ydgH1 VAL 192 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.72 1ydgH1 VAL 192 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.89 1ydgH1 GLU 193 H -0.02 0.61 -0.05 -0.55 8.60 8.60 1ydgH1 GLU 193 HA -0.01 0.03 0.49 -0.75 4.29 4.05 1ydgH1 GLU 193 HB2 -0.01 0.11 0.17 -0.04 2.09 2.31 1ydgH1 GLU 193 HB3 0.00 -0.08 0.02 -0.04 1.99 1.89 1ydgH1 GLU 193 HG2 0.00 -0.02 0.05 -0.04 2.34 2.33 1ydgH1 GLU 193 HG3 -0.01 0.18 0.10 -0.04 2.34 2.57 1ydgH1 LEU 194 H -0.01 0.65 -0.07 -0.55 8.37 8.38 1ydgH1 LEU 194 HA -0.00 -0.02 0.51 -0.75 4.35 4.09 1ydgH1 LEU 194 HB2 -0.01 0.12 0.18 -0.04 1.64 1.89 1ydgH1 LEU 194 HB3 0.00 -0.04 0.01 -0.04 1.64 1.57 1ydgH1 LEU 194 HG -0.01 0.02 0.04 -0.04 1.64 1.65 1ydgH1 LEU 194 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1ydgH1 LEU 194 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1ydgH1 THR 195 H -0.01 0.59 -0.13 -0.55 8.28 8.18 1ydgH1 THR 195 HA -0.00 0.03 0.45 -0.75 4.39 4.11 1ydgH1 THR 195 HB -0.02 0.05 0.11 -0.04 4.32 4.42 1ydgH1 THR 195 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.05 1ydgH1 ALA 196 H -0.01 0.63 -0.06 -0.55 8.40 8.42 1ydgH1 ALA 196 HA -0.02 0.03 0.45 -0.75 4.34 4.05 1ydgH1 ALA 196 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1ydgH1 LYS 197 H -0.00 0.47 -0.18 -0.55 8.42 8.14 1ydgH1 LYS 197 HA -0.00 -0.02 0.47 -0.75 4.32 4.02 1ydgH1 LYS 197 HB2 0.00 0.17 0.19 -0.04 1.87 2.19 1ydgH1 LYS 197 HB3 0.00 -0.07 0.02 -0.04 1.79 1.70 1ydgH1 LYS 197 HG2 0.00 -0.08 0.05 -0.04 1.46 1.40 1ydgH1 LYS 197 HG3 0.00 0.18 0.13 -0.04 1.46 1.72 1ydgH1 LYS 197 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 1ydgH1 LYS 197 HD3 0.00 -0.05 0.01 -0.04 1.68 1.61 1ydgH1 LYS 197 HE2 0.01 -0.04 0.00 -0.04 2.99 2.91 1ydgH1 LYS 197 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1ydgH1 LEU 198 H -0.00 0.54 -0.06 -0.55 8.37 8.30 1ydgH1 LEU 198 HA 0.00 -0.04 0.44 -0.75 4.35 4.00 1ydgH1 LEU 198 HB2 0.00 0.11 0.22 -0.04 1.64 1.93 1ydgH1 LEU 198 HB3 -0.00 0.10 0.10 -0.04 1.64 1.79 1ydgH1 LEU 198 HG 0.01 -0.07 0.04 -0.04 1.64 1.58 1ydgH1 LEU 198 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 1ydgH1 LEU 198 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 1ydgH1 LEU 199 H -0.01 0.58 -0.11 -0.55 8.37 8.28 1ydgH1 LEU 199 HA -0.02 0.04 0.42 -0.75 4.35 4.04 1ydgH1 LEU 199 HB2 -0.02 0.09 0.11 -0.04 1.64 1.78 1ydgH1 LEU 199 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.52 1ydgH1 LEU 199 HG -0.03 0.24 0.10 -0.04 1.64 1.91 1ydgH1 LEU 199 HD13 -0.06 -0.04 -0.03 -0.04 0.93 0.77 1ydgH1 LEU 199 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.82 1ydgH1 GLU 200 H -0.01 0.71 -0.03 -0.55 8.60 8.73 1ydgH1 GLU 200 HA -0.01 0.01 0.47 -0.75 4.29 4.01 1ydgH1 GLU 200 HB2 -0.00 0.08 0.26 -0.04 2.09 2.38 1ydgH1 GLU 200 HB3 -0.00 -0.10 0.02 -0.04 1.99 1.87 1ydgH1 GLU 200 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.27 1ydgH1 GLU 200 HG3 -0.01 0.07 0.05 -0.04 2.34 2.40 1ydgH1 GLY 201 H -0.00 0.68 -0.10 -0.55 8.43 8.46 1ydgH1 GLY 201 HA2 -0.00 -0.04 0.36 -0.51 4.01 3.81 1ydgH1 GLY 201 HA3 -0.00 0.01 0.31 -0.51 4.01 3.83 1ydgH1 GLY 202 H -0.01 0.33 -0.51 -0.55 8.43 7.70 1ydgH1 GLY 202 HA2 -0.00 0.01 0.57 -0.51 4.01 4.08 1ydgH1 GLY 202 HA3 -0.01 0.05 0.34 -0.51 4.01 3.88 1ydgH1 SER 203 H -0.01 0.35 -0.38 -0.55 8.46 7.88 1ydgH1 SER 203 HA -0.00 0.16 0.48 -0.75 4.49 4.37 1ydgH1 SER 203 HB2 -0.01 0.06 -0.07 -0.04 3.95 3.89 1ydgH1 SER 203 HB3 -0.01 0.08 0.08 -0.04 3.93 4.04