============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 9 0.900 -9.862 -1.950 13.125 -99.200 -91.000 HIS 30 0.900 -5.769 2.862 -6.973 -99.200 -91.000 PHE 40 1.000 4.876 2.471 -3.016 -99.200 -91.000 TYR 48 0.840 -9.860 -5.708 -0.764 -99.200 -91.000 TRP 53 1.040 -14.490 7.469 -3.035 -99.200 -91.000 TRP6 53 1.020 -14.645 7.948 -0.730 -99.200 -91.000 PHE 59 1.000 -2.671 9.528 5.215 -99.200 -91.000 PHE 77 1.000 -7.551 -5.713 4.973 -99.200 -91.000 HIS 83 0.900 -7.597 0.706 10.248 -99.200 -91.000 PHE 92 1.000 1.539 -1.134 15.733 -99.200 -91.000 TRP 93 1.040 -0.658 8.085 11.187 -99.200 -91.000 TRP6 93 1.020 -2.208 7.109 9.701 -99.200 -91.000 PHE 97 1.000 2.358 9.359 4.858 -99.200 -91.000 HIS 104 0.900 -10.245 17.281 10.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgyA16 GLY 10 HA2 0.02 -0.02 0.12 -0.51 4.01 3.61 2dgyA16 GLY 10 HA3 0.02 -0.08 0.21 -0.51 4.01 3.65 2dgyA16 SER 11 H 0.01 0.11 0.07 -0.55 8.46 8.10 2dgyA16 SER 11 HA 0.00 0.03 0.28 -0.75 4.49 4.04 2dgyA16 SER 11 HB2 0.01 0.16 -0.34 -0.04 3.95 3.74 2dgyA16 SER 11 HB3 -0.01 -0.03 0.19 -0.04 3.93 4.04 2dgyA16 SER 12 H 0.00 -0.01 -0.26 -0.55 8.46 7.65 2dgyA16 SER 12 HA -0.01 -0.00 0.25 -0.75 4.49 3.97 2dgyA16 SER 12 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 2dgyA16 SER 12 HB3 -0.00 0.04 -0.06 -0.04 3.93 3.87 2dgyA16 GLY 13 H -0.02 0.02 0.24 -0.55 8.43 8.13 2dgyA16 GLY 13 HA2 -0.01 0.23 0.92 -0.51 4.01 4.64 2dgyA16 GLY 13 HA3 -0.02 -0.00 0.36 -0.51 4.01 3.83 2dgyA16 SER 14 H -0.03 0.09 0.14 -0.55 8.46 8.11 2dgyA16 SER 14 HA -0.02 0.00 0.25 -0.75 4.49 3.97 2dgyA16 SER 14 HB2 -0.00 0.03 0.14 -0.04 3.95 4.07 2dgyA16 SER 14 HB3 -0.01 -0.05 -0.03 -0.04 3.93 3.80 2dgyA16 SER 15 H -0.01 -0.05 -0.40 -0.55 8.46 7.45 2dgyA16 SER 15 HA -0.00 0.21 0.60 -0.75 4.49 4.54 2dgyA16 SER 15 HB2 -0.00 -0.14 0.07 -0.04 3.95 3.84 2dgyA16 SER 15 HB3 0.00 0.02 -0.00 -0.04 3.93 3.91 2dgyA16 GLY 16 H 0.00 0.05 -0.11 -0.55 8.43 7.82 2dgyA16 GLY 16 HA2 0.01 0.10 0.31 -0.51 4.01 3.93 2dgyA16 GLY 16 HA3 0.02 0.09 0.32 -0.51 4.01 3.92 2dgyA16 GLU 17 H 0.02 0.11 0.05 -0.55 8.60 8.24 2dgyA16 GLU 17 HA 0.06 0.04 0.43 -0.75 4.29 4.06 2dgyA16 GLU 17 HB2 0.02 -0.06 0.15 -0.04 2.09 2.15 2dgyA16 GLU 17 HB3 0.05 0.13 -0.01 -0.04 1.99 2.13 2dgyA16 GLU 17 HG2 0.04 -0.05 0.05 -0.04 2.34 2.33 2dgyA16 GLU 17 HG3 0.06 0.04 0.01 -0.04 2.34 2.42 2dgyA16 HIS 18 H 0.12 0.10 0.22 -0.55 8.41 8.31 2dgyA16 HIS 18 HA -0.07 0.03 0.42 -0.75 4.63 4.25 2dgyA16 HIS 18 HB2 -0.08 0.06 0.13 -0.04 3.26 3.33 2dgyA16 HIS 18 HB3 -0.08 0.02 0.05 -0.04 3.20 3.15 2dgyA16 HIS 18 HD2 -0.51 0.35 -0.06 -0.04 6.97 6.71 2dgyA16 HIS 18 HE1 -0.20 0.01 0.04 -0.04 7.75 7.56 2dgyA16 ILE 19 H -1.36 0.04 0.12 -0.55 8.25 6.50 2dgyA16 ILE 19 HA -0.19 0.04 0.33 -0.75 4.18 3.60 2dgyA16 ILE 19 HB -0.14 -0.07 0.06 -0.04 1.89 1.71 2dgyA16 ILE 19 HG12 -0.48 0.07 0.04 -0.04 1.49 1.08 2dgyA16 ILE 19 HG13 -0.79 -0.06 0.13 -0.04 1.21 0.45 2dgyA16 ILE 19 HG23 -0.17 0.01 -0.16 -0.04 0.93 0.56 2dgyA16 ILE 19 HD13 -0.46 0.00 0.01 -0.04 0.88 0.39 2dgyA16 VAL 20 H -0.03 0.16 0.13 -0.55 8.24 7.95 2dgyA16 VAL 20 HA 0.09 0.13 0.75 -0.75 4.13 4.35 2dgyA16 VAL 20 HB -0.15 -0.05 -0.05 -0.04 2.12 1.84 2dgyA16 VAL 20 HG13 -0.68 0.03 -0.12 -0.04 0.97 0.16 2dgyA16 VAL 20 HG23 0.08 0.03 -0.38 -0.04 0.95 0.64 2dgyA16 PRO 21 HA 0.02 -0.11 0.26 -0.51 4.44 4.10 2dgyA16 PRO 21 HB2 -0.08 0.15 -0.05 -0.04 2.28 2.26 2dgyA16 PRO 21 HB3 -0.01 -0.04 -0.18 -0.04 2.02 1.75 2dgyA16 PRO 21 HG2 0.00 0.06 -0.05 -0.04 2.03 2.00 2dgyA16 PRO 21 HG3 0.02 -0.03 -0.07 -0.04 2.03 1.90 2dgyA16 PRO 21 HD2 -0.11 0.13 0.10 -0.04 3.68 3.77 2dgyA16 PRO 21 HD3 0.07 0.11 0.06 -0.04 3.65 3.85 2dgyA16 SER 22 H 0.02 -0.02 0.13 -0.55 8.46 8.03 2dgyA16 SER 22 HA -0.04 0.14 0.37 -0.75 4.49 4.20 2dgyA16 SER 22 HB2 0.02 0.07 0.15 -0.04 3.95 4.15 2dgyA16 SER 22 HB3 0.01 -0.18 0.06 -0.04 3.93 3.78 2dgyA16 ASN 23 H -0.01 0.08 0.15 -0.55 8.53 8.20 2dgyA16 ASN 23 HA -0.01 0.15 0.38 -0.75 4.76 4.52 2dgyA16 ASN 23 HB2 -0.00 0.02 0.14 -0.04 2.88 2.99 2dgyA16 ASN 23 HB3 -0.00 -0.11 0.17 -0.04 2.79 2.80 2dgyA16 ASN 23 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 2dgyA16 ASN 23 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 2dgyA16 GLN 24 H -0.01 -0.05 -0.06 -0.55 8.47 7.81 2dgyA16 GLN 24 HA -0.01 0.12 0.52 -0.75 4.36 4.23 2dgyA16 GLN 24 HB2 -0.00 -0.11 0.10 -0.04 2.15 2.10 2dgyA16 GLN 24 HB3 -0.01 0.06 0.00 -0.04 2.02 2.03 2dgyA16 GLN 24 HG2 -0.01 -0.07 0.01 -0.04 2.40 2.30 2dgyA16 GLN 24 HG3 -0.01 0.02 0.00 -0.04 2.39 2.37 2dgyA16 GLN 24 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.80 2dgyA16 GLN 24 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.61 2dgyA16 GLN 25 H 0.00 -0.22 -0.34 -0.55 8.47 7.37 2dgyA16 GLN 25 HA 0.01 0.17 0.43 -0.75 4.36 4.22 2dgyA16 GLN 25 HB2 0.01 -0.05 -0.01 -0.04 2.15 2.06 2dgyA16 GLN 25 HB3 0.03 -0.04 -0.05 -0.04 2.02 1.92 2dgyA16 GLN 25 HG2 0.04 0.05 -0.27 -0.04 2.40 2.18 2dgyA16 GLN 25 HG3 0.02 -0.02 -0.06 -0.04 2.39 2.29 2dgyA16 GLN 25 HE21 0.08 0.05 0.02 -0.04 6.97 7.08 2dgyA16 GLN 25 HE22 0.03 0.03 -0.00 -0.04 7.69 7.71 2dgyA16 GLN 26 H 0.03 0.35 0.28 -0.55 8.47 8.59 2dgyA16 GLN 26 HA -0.00 0.13 0.55 -0.75 4.36 4.28 2dgyA16 GLN 26 HB2 0.01 -0.07 0.06 -0.04 2.15 2.10 2dgyA16 GLN 26 HB3 -0.00 0.26 -0.27 -0.04 2.02 1.97 2dgyA16 GLN 26 HG2 0.06 0.07 -0.10 -0.04 2.40 2.38 2dgyA16 GLN 26 HG3 0.10 -0.09 -0.45 -0.04 2.39 1.92 2dgyA16 GLN 26 HE21 -0.06 0.05 -0.20 -0.04 6.97 6.73 2dgyA16 GLN 26 HE22 -0.24 -0.02 -0.14 -0.04 7.69 7.24 2dgyA16 ILE 27 H -0.03 0.20 0.13 -0.55 8.25 8.00 2dgyA16 ILE 27 HA -0.01 0.19 0.82 -0.75 4.18 4.43 2dgyA16 ILE 27 HB -0.22 -0.01 0.17 -0.04 1.89 1.78 2dgyA16 ILE 27 HG12 -0.05 -0.01 -0.12 -0.04 1.49 1.27 2dgyA16 ILE 27 HG13 -0.05 -0.03 -0.10 -0.04 1.21 0.99 2dgyA16 ILE 27 HG23 -0.49 -0.00 -0.16 -0.04 0.93 0.24 2dgyA16 ILE 27 HD13 -0.09 0.02 -0.08 -0.04 0.88 0.69 2dgyA16 VAL 28 H 0.04 0.68 0.39 -0.55 8.24 8.80 2dgyA16 VAL 28 HA 0.22 0.23 0.94 -0.75 4.13 4.77 2dgyA16 VAL 28 HB 0.05 -0.05 -0.05 -0.04 2.12 2.02 2dgyA16 VAL 28 HG13 0.34 0.01 -0.40 -0.04 0.97 0.88 2dgyA16 VAL 28 HG23 0.02 0.03 -0.18 -0.04 0.95 0.78 2dgyA16 ARG 29 H -0.07 0.44 0.28 -0.55 8.46 8.56 2dgyA16 ARG 29 HA -0.26 0.25 0.99 -0.75 4.34 4.56 2dgyA16 ARG 29 HB2 -0.50 0.01 -0.12 -0.04 1.90 1.25 2dgyA16 ARG 29 HB3 -0.34 -0.02 0.09 -0.04 1.80 1.49 2dgyA16 ARG 29 HG2 -0.28 0.16 -0.25 -0.04 1.67 1.26 2dgyA16 ARG 29 HG3 -0.70 0.07 -0.23 -0.04 1.67 0.77 2dgyA16 ARG 29 HD2 -0.26 -0.03 0.03 -0.04 3.22 2.92 2dgyA16 ARG 29 HD3 -0.27 0.01 -0.03 -0.04 3.22 2.89 2dgyA16 VAL 30 H -0.27 0.70 0.17 -0.55 8.24 8.29 2dgyA16 VAL 30 HA -0.15 0.03 0.35 -0.75 4.13 3.61 2dgyA16 VAL 30 HB -0.19 0.06 0.05 -0.04 2.12 2.00 2dgyA16 VAL 30 HG13 -0.05 -0.03 -0.31 -0.04 0.97 0.54 2dgyA16 VAL 30 HG23 -0.19 0.04 -0.06 -0.04 0.95 0.70 2dgyA16 LEU 31 H -0.10 0.29 0.26 -0.55 8.37 8.28 2dgyA16 LEU 31 HA -0.09 0.15 1.00 -0.75 4.35 4.66 2dgyA16 LEU 31 HB2 -0.07 -0.01 0.21 -0.04 1.64 1.73 2dgyA16 LEU 31 HB3 -0.05 -0.03 0.05 -0.04 1.64 1.56 2dgyA16 LEU 31 HG -0.10 0.10 -0.01 -0.04 1.64 1.59 2dgyA16 LEU 31 HD13 -0.04 -0.02 -0.20 -0.04 0.93 0.63 2dgyA16 LEU 31 HD23 -0.06 0.04 -0.16 -0.04 0.89 0.67 2dgyA16 ARG 32 H -0.07 0.26 0.27 -0.55 8.46 8.38 2dgyA16 ARG 32 HA -0.06 0.08 0.59 -0.75 4.34 4.21 2dgyA16 ARG 32 HB2 -0.04 0.09 -0.27 -0.04 1.90 1.64 2dgyA16 ARG 32 HB3 -0.05 -0.03 -0.02 -0.04 1.80 1.66 2dgyA16 ARG 32 HG2 -0.05 0.01 -0.03 -0.04 1.67 1.57 2dgyA16 ARG 32 HG3 -0.03 0.05 0.07 -0.04 1.67 1.71 2dgyA16 ARG 32 HD2 -0.04 -0.05 -0.13 -0.04 3.22 2.96 2dgyA16 ARG 32 HD3 -0.03 0.03 -0.07 -0.04 3.22 3.11 2dgyA16 THR 33 H -0.07 0.22 0.14 -0.55 8.28 8.02 2dgyA16 THR 33 HA -0.21 0.16 0.99 -0.75 4.39 4.58 2dgyA16 THR 33 HB -0.13 0.02 0.21 -0.04 4.32 4.38 2dgyA16 THR 33 HG23 -0.76 0.02 0.09 -0.04 1.22 0.53 2dgyA16 PRO 34 HA -0.06 0.12 0.39 -0.51 4.44 4.38 2dgyA16 PRO 34 HB2 -0.05 -0.02 0.08 -0.04 2.28 2.25 2dgyA16 PRO 34 HB3 -0.05 0.05 0.08 -0.04 2.02 2.06 2dgyA16 PRO 34 HG2 -0.10 -0.03 -0.07 -0.04 2.03 1.79 2dgyA16 PRO 34 HG3 -0.07 0.03 -0.02 -0.04 2.03 1.93 2dgyA16 PRO 34 HD2 -0.22 0.27 0.15 -0.04 3.68 3.84 2dgyA16 PRO 34 HD3 -0.11 0.21 0.17 -0.04 3.65 3.87 2dgyA16 GLY 35 H -0.15 0.06 -0.73 -0.55 8.43 7.07 2dgyA16 GLY 35 HA2 -0.06 0.04 0.34 -0.51 4.01 3.82 2dgyA16 GLY 35 HA3 -0.04 0.17 0.82 -0.51 4.01 4.45 2dgyA16 ASN 36 H -0.06 0.13 -0.43 -0.55 8.53 7.62 2dgyA16 ASN 36 HA -0.02 0.09 0.30 -0.75 4.76 4.38 2dgyA16 ASN 36 HB2 -0.04 -0.03 -0.05 -0.04 2.88 2.72 2dgyA16 ASN 36 HB3 -0.02 -0.07 0.12 -0.04 2.79 2.78 2dgyA16 ASN 36 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.98 2dgyA16 ASN 36 HD22 -0.01 0.04 0.00 -0.04 7.74 7.72 2dgyA16 ASN 37 H -0.00 0.11 0.08 -0.55 8.53 8.17 2dgyA16 ASN 37 HA 0.05 0.21 0.55 -0.75 4.76 4.81 2dgyA16 ASN 37 HB2 0.04 -0.00 0.22 -0.04 2.88 3.10 2dgyA16 ASN 37 HB3 0.03 0.03 0.11 -0.04 2.79 2.92 2dgyA16 ASN 37 HD21 0.01 0.04 0.04 -0.04 7.03 7.08 2dgyA16 ASN 37 HD22 0.01 -0.00 0.02 -0.04 7.74 7.72 2dgyA16 LEU 38 H -0.09 0.40 -0.92 -0.55 8.37 7.22 2dgyA16 LEU 38 HA 0.09 0.39 0.95 -0.75 4.35 5.03 2dgyA16 LEU 38 HB2 -0.05 -0.05 -0.13 -0.04 1.64 1.37 2dgyA16 LEU 38 HB3 -0.00 -0.03 0.04 -0.04 1.64 1.60 2dgyA16 LEU 38 HG -0.01 -0.18 -0.48 -0.04 1.64 0.93 2dgyA16 LEU 38 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.76 2dgyA16 LEU 38 HD23 0.02 0.04 -0.13 -0.04 0.89 0.79 2dgyA16 HIS 39 H 0.06 0.32 0.31 -0.55 8.41 8.55 2dgyA16 HIS 39 HA -0.07 0.12 0.70 -0.75 4.63 4.62 2dgyA16 HIS 39 HB2 -0.09 -0.03 -0.09 -0.04 3.26 3.01 2dgyA16 HIS 39 HB3 -0.11 -0.03 -0.12 -0.04 3.20 2.89 2dgyA16 HIS 39 HD2 -0.03 -0.10 -0.67 -0.04 6.97 6.13 2dgyA16 HIS 39 HE1 -0.06 0.04 0.00 -0.04 7.75 7.70 2dgyA16 GLU 40 H -0.06 0.34 0.19 -0.55 8.60 8.53 2dgyA16 GLU 40 HA -0.16 0.33 1.05 -0.75 4.29 4.75 2dgyA16 GLU 40 HB2 -0.07 -0.02 0.10 -0.04 2.09 2.06 2dgyA16 GLU 40 HB3 -0.08 -0.07 0.32 -0.04 1.99 2.12 2dgyA16 GLU 40 HG2 -0.08 -0.02 -0.14 -0.04 2.34 2.06 2dgyA16 GLU 40 HG3 -0.08 0.08 -0.05 -0.04 2.34 2.24 2dgyA16 VAL 41 H -0.49 0.56 0.34 -0.55 8.24 8.11 2dgyA16 VAL 41 HA -0.18 0.29 0.98 -0.75 4.13 4.46 2dgyA16 VAL 41 HB -0.19 -0.05 -0.19 -0.04 2.12 1.65 2dgyA16 VAL 41 HG13 -0.17 -0.03 -0.49 -0.04 0.97 0.24 2dgyA16 VAL 41 HG23 -0.71 0.00 -0.25 -0.04 0.95 -0.05 2dgyA16 GLU 42 H -0.06 0.40 0.28 -0.55 8.60 8.67 2dgyA16 GLU 42 HA 0.18 0.42 0.97 -0.75 4.29 5.11 2dgyA16 GLU 42 HB2 0.14 -0.09 -0.14 -0.04 2.09 1.96 2dgyA16 GLU 42 HB3 0.05 -0.01 -0.20 -0.04 1.99 1.79 2dgyA16 GLU 42 HG2 0.06 0.06 0.04 -0.04 2.34 2.46 2dgyA16 GLU 42 HG3 0.31 0.05 -0.24 -0.04 2.34 2.42 2dgyA16 THR 43 H 0.28 0.38 0.20 -0.55 8.28 8.59 2dgyA16 THR 43 HA 0.29 0.25 0.69 -0.75 4.39 4.87 2dgyA16 THR 43 HB 0.07 0.04 0.15 -0.04 4.32 4.53 2dgyA16 THR 43 HG23 0.17 0.10 -0.02 -0.04 1.22 1.43 2dgyA16 ALA 44 H -0.07 0.25 0.20 -0.55 8.40 8.23 2dgyA16 ALA 44 HA -0.65 0.16 0.52 -0.75 4.34 3.62 2dgyA16 ALA 44 HB3 -0.42 -0.00 0.16 -0.04 1.41 1.11 2dgyA16 GLN 45 H -0.05 0.03 -0.25 -0.55 8.47 7.65 2dgyA16 GLN 45 HA -0.06 0.20 0.63 -0.75 4.36 4.38 2dgyA16 GLN 45 HB2 -0.03 -0.04 0.01 -0.04 2.15 2.05 2dgyA16 GLN 45 HB3 -0.03 0.08 0.13 -0.04 2.02 2.16 2dgyA16 GLN 45 HG2 -0.06 0.04 -0.05 -0.04 2.40 2.29 2dgyA16 GLN 45 HG3 -0.06 -0.05 -0.01 -0.04 2.39 2.23 2dgyA16 GLN 45 HE21 -0.04 0.01 0.01 -0.04 6.97 6.91 2dgyA16 GLN 45 HE22 -0.03 0.01 0.01 -0.04 7.69 7.64 2dgyA16 GLY 46 H -0.01 0.20 -0.85 -0.55 8.43 7.23 2dgyA16 GLY 46 HA2 0.06 0.05 0.23 -0.51 4.01 3.84 2dgyA16 GLY 46 HA3 0.02 0.08 0.34 -0.51 4.01 3.94 2dgyA16 GLN 47 H 0.11 0.04 -0.11 -0.55 8.47 7.97 2dgyA16 GLN 47 HA 0.07 0.22 0.89 -0.75 4.36 4.79 2dgyA16 GLN 47 HB2 0.02 0.05 -0.28 -0.04 2.15 1.90 2dgyA16 GLN 47 HB3 0.06 -0.11 0.05 -0.04 2.02 1.98 2dgyA16 GLN 47 HG2 -0.05 -0.03 -0.06 -0.04 2.40 2.22 2dgyA16 GLN 47 HG3 0.05 0.11 -0.10 -0.04 2.39 2.41 2dgyA16 GLN 47 HE21 -0.02 -0.06 -0.04 -0.04 6.97 6.81 2dgyA16 GLN 47 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 2dgyA16 ARG 48 H 0.11 0.18 0.09 -0.55 8.46 8.29 2dgyA16 ARG 48 HA 0.13 0.25 0.80 -0.75 4.34 4.77 2dgyA16 ARG 48 HB2 0.06 -0.01 0.06 -0.04 1.90 1.98 2dgyA16 ARG 48 HB3 0.03 0.02 0.01 -0.04 1.80 1.82 2dgyA16 ARG 48 HG2 0.06 -0.03 -0.13 -0.04 1.67 1.53 2dgyA16 ARG 48 HG3 0.05 0.01 -0.03 -0.04 1.67 1.67 2dgyA16 ARG 48 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.15 2dgyA16 ARG 48 HD3 0.01 0.01 -0.08 -0.04 3.22 3.12 2dgyA16 PHE 49 H -0.12 0.67 0.41 -0.55 8.34 8.74 2dgyA16 PHE 49 HA 0.01 0.07 0.50 -0.75 4.62 4.43 2dgyA16 PHE 49 HB2 0.01 -0.07 0.18 -0.04 3.15 3.22 2dgyA16 PHE 49 HB3 0.01 0.16 -0.17 -0.04 3.06 3.03 2dgyA16 PHE 49 HD2 0.01 0.11 -0.22 -0.04 7.28 7.14 2dgyA16 PHE 49 HE2 0.02 -0.08 -0.27 -0.04 7.38 7.00 2dgyA16 PHE 49 HZ 0.01 -0.03 -0.29 -0.04 7.32 6.97 2dgyA16 LEU 50 H 0.18 0.16 0.24 -0.55 8.37 8.40 2dgyA16 LEU 50 HA -0.11 0.33 1.06 -0.75 4.35 4.87 2dgyA16 LEU 50 HB2 0.05 0.02 0.08 -0.04 1.64 1.75 2dgyA16 LEU 50 HB3 0.00 -0.04 0.04 -0.04 1.64 1.61 2dgyA16 LEU 50 HG 0.02 -0.06 -0.11 -0.04 1.64 1.45 2dgyA16 LEU 50 HD13 0.01 0.02 -0.03 -0.04 0.93 0.89 2dgyA16 LEU 50 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.68 2dgyA16 VAL 51 H -0.01 0.34 0.38 -0.55 8.24 8.41 2dgyA16 VAL 51 HA 0.09 0.28 0.98 -0.75 4.13 4.73 2dgyA16 VAL 51 HB 0.05 -0.02 -0.14 -0.04 2.12 1.97 2dgyA16 VAL 51 HG13 0.05 0.03 -0.45 -0.04 0.97 0.56 2dgyA16 VAL 51 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.81 2dgyA16 SER 52 H 0.05 0.44 0.36 -0.55 8.46 8.76 2dgyA16 SER 52 HA 0.05 0.28 0.89 -0.75 4.49 4.96 2dgyA16 SER 52 HB2 0.03 -0.06 0.04 -0.04 3.95 3.92 2dgyA16 SER 52 HB3 0.02 -0.00 -0.05 -0.04 3.93 3.85 2dgyA16 MET 53 H 0.04 0.29 0.22 -0.55 8.47 8.48 2dgyA16 MET 53 HA 0.03 0.10 0.78 -0.75 4.52 4.67 2dgyA16 MET 53 HB2 0.09 0.03 0.03 -0.04 2.15 2.25 2dgyA16 MET 53 HB3 0.05 0.00 0.01 -0.04 2.03 2.05 2dgyA16 MET 53 HG2 0.09 0.05 -0.00 -0.04 2.63 2.72 2dgyA16 MET 53 HG3 0.12 0.03 -0.02 -0.04 2.56 2.64 2dgyA16 MET 53 HE3 0.07 -0.02 -0.05 -0.04 2.10 2.06 2dgyA16 PRO 54 HA -0.11 0.06 0.34 -0.51 4.44 4.22 2dgyA16 PRO 54 HB2 -0.52 -0.28 0.06 -0.04 2.28 1.50 2dgyA16 PRO 54 HB3 -0.36 0.08 0.11 -0.04 2.02 1.82 2dgyA16 PRO 54 HG2 -0.17 0.00 -0.06 -0.04 2.03 1.76 2dgyA16 PRO 54 HG3 -0.16 0.43 0.06 -0.04 2.03 2.32 2dgyA16 PRO 54 HD2 0.12 0.07 0.14 -0.04 3.68 3.97 2dgyA16 PRO 54 HD3 -0.00 0.20 0.23 -0.04 3.65 4.03 2dgyA16 SER 55 H -0.09 0.17 0.16 -0.55 8.46 8.15 2dgyA16 SER 55 HA -0.03 0.15 0.37 -0.75 4.49 4.22 2dgyA16 SER 55 HB2 -0.06 -0.03 0.11 -0.04 3.95 3.93 2dgyA16 SER 55 HB3 -0.04 0.04 0.09 -0.04 3.93 3.98 2dgyA16 LYS 56 H -0.20 -0.09 -0.72 -0.55 8.42 6.86 2dgyA16 LYS 56 HA -0.05 0.20 0.72 -0.75 4.32 4.43 2dgyA16 LYS 56 HB2 -0.11 0.05 0.02 -0.04 1.87 1.79 2dgyA16 LYS 56 HB3 -0.19 -0.02 0.00 -0.04 1.79 1.54 2dgyA16 LYS 56 HG2 -0.79 -0.11 -0.00 -0.04 1.46 0.52 2dgyA16 LYS 56 HG3 -0.82 0.09 -0.27 -0.04 1.46 0.42 2dgyA16 LYS 56 HD2 -0.73 0.03 -0.04 -0.04 1.69 0.92 2dgyA16 LYS 56 HD3 -0.19 0.02 -0.04 -0.04 1.68 1.44 2dgyA16 LYS 56 HE2 -0.60 0.02 0.02 -0.04 2.99 2.39 2dgyA16 LYS 56 HE3 -0.23 0.04 0.00 -0.04 2.99 2.76 2dgyA16 TYR 57 H -0.21 0.04 -0.19 -0.55 8.29 7.38 2dgyA16 TYR 57 HA -0.00 0.14 0.45 -0.75 4.56 4.39 2dgyA16 TYR 57 HB2 -0.04 0.03 0.08 -0.04 3.06 3.09 2dgyA16 TYR 57 HB3 -0.02 0.01 0.15 -0.04 2.98 3.09 2dgyA16 TYR 57 HD2 -0.06 0.03 -0.16 -0.04 7.15 6.92 2dgyA16 TYR 57 HE2 -0.16 0.06 -0.17 -0.04 6.85 6.53 2dgyA16 ARG 58 H 0.07 0.33 -1.16 -0.55 8.46 7.15 2dgyA16 ARG 58 HA 0.05 0.03 0.28 -0.75 4.34 3.95 2dgyA16 ARG 58 HB2 0.02 0.14 -0.03 -0.04 1.90 1.99 2dgyA16 ARG 58 HB3 0.03 -0.01 0.17 -0.04 1.80 1.94 2dgyA16 ARG 58 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.61 2dgyA16 ARG 58 HG3 0.02 -0.00 0.02 -0.04 1.67 1.66 2dgyA16 ARG 58 HD2 0.03 0.02 -0.25 -0.04 3.22 2.98 2dgyA16 ARG 58 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.10 2dgyA16 LYS 59 H 0.07 0.59 0.37 -0.55 8.42 8.90 2dgyA16 LYS 59 HA 0.04 -0.02 0.40 -0.75 4.32 3.99 2dgyA16 LYS 59 HB2 0.05 0.17 -0.46 -0.04 1.87 1.60 2dgyA16 LYS 59 HB3 0.05 -0.05 -0.24 -0.04 1.79 1.52 2dgyA16 LYS 59 HG2 0.04 0.01 -0.12 -0.04 1.46 1.35 2dgyA16 LYS 59 HG3 0.03 0.01 0.08 -0.04 1.46 1.54 2dgyA16 LYS 59 HD2 0.03 -0.03 -0.12 -0.04 1.69 1.53 2dgyA16 LYS 59 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.59 2dgyA16 LYS 59 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 2dgyA16 LYS 59 HE3 0.04 0.11 -0.06 -0.04 2.99 3.04 2dgyA16 ASN 60 H 0.04 0.12 0.07 -0.55 8.53 8.22 2dgyA16 ASN 60 HA 0.07 0.06 0.42 -0.75 4.76 4.55 2dgyA16 ASN 60 HB2 0.05 -0.02 0.20 -0.04 2.88 3.06 2dgyA16 ASN 60 HB3 0.06 0.07 0.09 -0.04 2.79 2.97 2dgyA16 ASN 60 HD21 0.03 -0.01 0.09 -0.04 7.03 7.10 2dgyA16 ASN 60 HD22 0.03 0.02 0.04 -0.04 7.74 7.78 2dgyA16 ILE 61 H 0.07 0.22 0.42 -0.55 8.25 8.40 2dgyA16 ILE 61 HA 0.07 0.05 0.47 -0.75 4.18 4.03 2dgyA16 ILE 61 HB -0.02 -0.02 0.07 -0.04 1.89 1.87 2dgyA16 ILE 61 HG12 -0.02 -0.05 -0.03 -0.04 1.49 1.35 2dgyA16 ILE 61 HG13 0.01 0.37 0.12 -0.04 1.21 1.68 2dgyA16 ILE 61 HG23 -0.03 -0.03 -0.20 -0.04 0.93 0.63 2dgyA16 ILE 61 HD13 -0.22 -0.03 -0.01 -0.04 0.88 0.57 2dgyA16 TRP 62 H 0.23 0.12 0.09 -0.55 7.97 7.87 2dgyA16 TRP 62 HA 0.00 0.13 0.52 -0.75 4.62 4.51 2dgyA16 TRP 62 HB2 -0.01 0.04 0.10 -0.04 3.23 3.32 2dgyA16 TRP 62 HB3 -0.02 -0.03 0.21 -0.04 3.23 3.35 2dgyA16 TRP 62 HD1 -0.00 0.04 -0.08 -0.04 7.22 7.14 2dgyA16 TRP 62 HE1 -0.01 0.01 -0.08 -0.04 10.20 10.08 2dgyA16 TRP 62 HE3 -0.02 -0.01 0.06 -0.04 7.59 7.59 2dgyA16 TRP 62 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.38 2dgyA16 TRP 62 HZ3 -0.01 -0.02 0.02 -0.04 7.13 7.08 2dgyA16 TRP 62 HH2 -0.01 -0.00 0.00 -0.04 7.19 7.14 2dgyA16 ILE 63 H -0.01 0.42 0.17 -0.55 8.25 8.28 2dgyA16 ILE 63 HA -0.44 0.13 0.91 -0.75 4.18 4.03 2dgyA16 ILE 63 HB 0.05 0.04 0.06 -0.04 1.89 2.00 2dgyA16 ILE 63 HG12 -0.24 -0.00 -0.20 -0.04 1.49 1.01 2dgyA16 ILE 63 HG13 -0.12 -0.09 -0.63 -0.04 1.21 0.32 2dgyA16 ILE 63 HG23 -0.18 0.01 -0.18 -0.04 0.93 0.53 2dgyA16 ILE 63 HD13 -0.42 -0.00 -0.13 -0.04 0.88 0.29 2dgyA16 LYS 64 H -0.55 0.17 0.08 -0.55 8.42 7.57 2dgyA16 LYS 64 HA -0.14 0.20 0.89 -0.75 4.32 4.51 2dgyA16 LYS 64 HB2 -0.40 0.00 0.01 -0.04 1.87 1.44 2dgyA16 LYS 64 HB3 -0.13 0.04 0.11 -0.04 1.79 1.76 2dgyA16 LYS 64 HG2 -0.02 0.05 -0.06 -0.04 1.46 1.40 2dgyA16 LYS 64 HG3 -0.29 -0.04 -0.24 -0.04 1.46 0.84 2dgyA16 LYS 64 HD2 0.07 0.02 0.01 -0.04 1.69 1.75 2dgyA16 LYS 64 HD3 0.27 0.00 -0.03 -0.04 1.68 1.89 2dgyA16 LYS 64 HE2 0.51 -0.02 -0.06 -0.04 2.99 3.38 2dgyA16 LYS 64 HE3 0.14 0.03 -0.02 -0.04 2.99 3.10 2dgyA16 ARG 65 H -0.11 0.13 0.10 -0.55 8.46 8.03 2dgyA16 ARG 65 HA -0.15 0.00 0.15 -0.75 4.34 3.59 2dgyA16 ARG 65 HB2 -0.08 0.21 0.06 -0.04 1.90 2.05 2dgyA16 ARG 65 HB3 -0.08 -0.07 0.11 -0.04 1.80 1.72 2dgyA16 ARG 65 HG2 -0.12 0.15 0.18 -0.04 1.67 1.84 2dgyA16 ARG 65 HG3 -0.07 0.08 0.15 -0.04 1.67 1.80 2dgyA16 ARG 65 HD2 -0.05 -0.04 -0.05 -0.04 3.22 3.04 2dgyA16 ARG 65 HD3 -0.10 -0.03 -0.62 -0.04 3.22 2.43 2dgyA16 GLY 66 H -0.23 0.63 0.15 -0.55 8.43 8.43 2dgyA16 GLY 66 HA2 -0.34 0.03 0.36 -0.51 4.01 3.56 2dgyA16 GLY 66 HA3 -0.24 0.15 0.68 -0.51 4.01 4.09 2dgyA16 ASP 67 H -0.32 0.24 -0.66 -0.55 8.40 7.11 2dgyA16 ASP 67 HA -0.36 0.04 0.43 -0.75 4.63 3.98 2dgyA16 ASP 67 HB2 -0.35 0.03 0.03 -0.04 2.71 2.38 2dgyA16 ASP 67 HB3 -0.29 -0.05 0.01 -0.04 2.70 2.34 2dgyA16 PHE 68 H -0.11 0.13 0.20 -0.55 8.34 8.01 2dgyA16 PHE 68 HA -0.17 0.31 1.03 -0.75 4.62 5.04 2dgyA16 PHE 68 HB2 0.23 -0.10 0.15 -0.04 3.15 3.39 2dgyA16 PHE 68 HB3 -0.09 0.03 0.01 -0.04 3.06 2.97 2dgyA16 PHE 68 HD2 -0.19 -0.01 -0.14 -0.04 7.28 6.89 2dgyA16 PHE 68 HE2 -0.48 -0.03 -0.06 -0.04 7.38 6.77 2dgyA16 PHE 68 HZ 0.06 -0.02 -0.01 -0.04 7.32 7.31 2dgyA16 LEU 69 H 0.00 0.49 0.30 -0.55 8.37 8.61 2dgyA16 LEU 69 HA 0.03 0.12 1.08 -0.75 4.35 4.83 2dgyA16 LEU 69 HB2 -0.06 -0.03 -0.11 -0.04 1.64 1.40 2dgyA16 LEU 69 HB3 -0.03 0.02 0.09 -0.04 1.64 1.67 2dgyA16 LEU 69 HG -0.12 0.06 -0.32 -0.04 1.64 1.22 2dgyA16 LEU 69 HD13 -0.19 -0.01 -0.15 -0.04 0.93 0.53 2dgyA16 LEU 69 HD23 -0.09 0.01 -0.16 -0.04 0.89 0.61 2dgyA16 ILE 70 H 0.06 0.37 0.30 -0.55 8.25 8.43 2dgyA16 ILE 70 HA 0.04 0.40 1.03 -0.75 4.18 4.90 2dgyA16 ILE 70 HB 0.15 -0.11 0.18 -0.04 1.89 2.07 2dgyA16 ILE 70 HG12 0.03 0.06 -0.18 -0.04 1.49 1.35 2dgyA16 ILE 70 HG13 0.04 -0.06 -0.19 -0.04 1.21 0.96 2dgyA16 ILE 70 HG23 0.08 0.02 -0.13 -0.04 0.93 0.85 2dgyA16 ILE 70 HD13 0.08 -0.01 -0.17 -0.04 0.88 0.74 2dgyA16 VAL 71 H 0.06 0.64 0.30 -0.55 8.24 8.70 2dgyA16 VAL 71 HA 0.03 0.34 0.79 -0.75 4.13 4.53 2dgyA16 VAL 71 HB 0.11 -0.07 -0.37 -0.04 2.12 1.75 2dgyA16 VAL 71 HG13 0.03 -0.04 -0.44 -0.04 0.97 0.48 2dgyA16 VAL 71 HG23 0.24 0.02 -0.28 -0.04 0.95 0.89 2dgyA16 ASP 72 H 0.03 0.52 0.25 -0.55 8.40 8.65 2dgyA16 ASP 72 HA 0.01 0.27 0.83 -0.75 4.63 4.98 2dgyA16 ASP 72 HB2 0.01 -0.08 -0.12 -0.04 2.71 2.48 2dgyA16 ASP 72 HB3 -0.00 0.01 0.06 -0.04 2.70 2.72 2dgyA16 PRO 73 HA -0.01 0.30 0.61 -0.51 4.44 4.83 2dgyA16 PRO 73 HB2 -0.03 0.05 -0.04 -0.04 2.28 2.21 2dgyA16 PRO 73 HB3 -0.06 0.01 0.05 -0.04 2.02 1.98 2dgyA16 PRO 73 HG2 -0.02 -0.07 0.02 -0.04 2.03 1.92 2dgyA16 PRO 73 HG3 -0.03 0.12 0.06 -0.04 2.03 2.13 2dgyA16 PRO 73 HD2 -0.01 -0.08 -0.08 -0.04 3.68 3.47 2dgyA16 PRO 73 HD3 -0.01 0.26 0.03 -0.04 3.65 3.89 2dgyA16 ILE 74 H -0.01 0.55 0.30 -0.55 8.25 8.54 2dgyA16 ILE 74 HA -0.01 0.10 0.91 -0.75 4.18 4.43 2dgyA16 ILE 74 HB 0.00 0.11 -0.06 -0.04 1.89 1.90 2dgyA16 ILE 74 HG12 -0.00 0.04 -0.26 -0.04 1.49 1.22 2dgyA16 ILE 74 HG13 0.01 0.01 -0.28 -0.04 1.21 0.91 2dgyA16 ILE 74 HG23 -0.01 0.00 -0.00 -0.04 0.93 0.88 2dgyA16 ILE 74 HD13 0.01 -0.04 -0.21 -0.04 0.88 0.60 2dgyA16 GLU 75 H -0.01 0.06 0.09 -0.55 8.60 8.19 2dgyA16 GLU 75 HA -0.01 0.10 0.45 -0.75 4.29 4.06 2dgyA16 GLU 75 HB2 -0.01 -0.06 0.14 -0.04 2.09 2.12 2dgyA16 GLU 75 HB3 -0.01 0.00 0.09 -0.04 1.99 2.03 2dgyA16 GLU 75 HG2 -0.01 -0.08 0.03 -0.04 2.34 2.24 2dgyA16 GLU 75 HG3 -0.01 0.13 -0.14 -0.04 2.34 2.28 2dgyA16 GLU 76 H -0.01 0.05 0.13 -0.55 8.60 8.23 2dgyA16 GLU 76 HA -0.01 0.03 0.38 -0.75 4.29 3.94 2dgyA16 GLU 76 HB2 -0.01 -0.05 0.17 -0.04 2.09 2.16 2dgyA16 GLU 76 HB3 -0.00 0.04 0.03 -0.04 1.99 2.02 2dgyA16 GLU 76 HG2 -0.01 0.05 0.08 -0.04 2.34 2.42 2dgyA16 GLU 76 HG3 -0.01 -0.03 0.12 -0.04 2.34 2.38 2dgyA16 GLY 77 H -0.00 0.19 0.17 -0.55 8.43 8.24 2dgyA16 GLY 77 HA2 -0.00 0.04 0.52 -0.51 4.01 4.05 2dgyA16 GLY 77 HA3 -0.00 -0.02 0.41 -0.51 4.01 3.89 2dgyA16 GLU 78 H 0.00 0.08 0.12 -0.55 8.60 8.26 2dgyA16 GLU 78 HA 0.00 0.10 0.37 -0.75 4.29 4.01 2dgyA16 GLU 78 HB2 0.01 -0.12 0.17 -0.04 2.09 2.11 2dgyA16 GLU 78 HB3 0.00 0.05 0.14 -0.04 1.99 2.14 2dgyA16 GLU 78 HG2 0.01 -0.06 -0.10 -0.04 2.34 2.16 2dgyA16 GLU 78 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 2dgyA16 LYS 79 H 0.01 0.10 0.11 -0.55 8.42 8.09 2dgyA16 LYS 79 HA 0.01 0.22 0.53 -0.75 4.32 4.33 2dgyA16 LYS 79 HB2 0.01 -0.04 0.09 -0.04 1.87 1.89 2dgyA16 LYS 79 HB3 0.02 0.01 0.19 -0.04 1.79 1.97 2dgyA16 LYS 79 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 2dgyA16 LYS 79 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.40 2dgyA16 LYS 79 HD2 0.01 -0.03 0.03 -0.04 1.69 1.65 2dgyA16 LYS 79 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 2dgyA16 LYS 79 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 2dgyA16 LYS 79 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 2dgyA16 VAL 80 H 0.02 0.04 -0.97 -0.55 8.24 6.79 2dgyA16 VAL 80 HA 0.06 0.12 0.75 -0.75 4.13 4.30 2dgyA16 VAL 80 HB 0.03 -0.00 -0.08 -0.04 2.12 2.03 2dgyA16 VAL 80 HG13 0.06 -0.03 -0.13 -0.04 0.97 0.82 2dgyA16 VAL 80 HG23 0.03 -0.01 -0.17 -0.04 0.95 0.75 2dgyA16 LYS 81 H 0.13 0.25 0.21 -0.55 8.42 8.46 2dgyA16 LYS 81 HA 0.00 0.16 0.62 -0.75 4.32 4.35 2dgyA16 LYS 81 HB2 0.19 0.02 0.13 -0.04 1.87 2.16 2dgyA16 LYS 81 HB3 -0.15 0.00 0.02 -0.04 1.79 1.62 2dgyA16 LYS 81 HG2 0.13 -0.02 0.13 -0.04 1.46 1.66 2dgyA16 LYS 81 HG3 0.07 -0.01 0.06 -0.04 1.46 1.54 2dgyA16 LYS 81 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 2dgyA16 LYS 81 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.59 2dgyA16 LYS 81 HE2 0.00 0.03 -0.19 -0.04 2.99 2.79 2dgyA16 LYS 81 HE3 0.03 -0.14 -0.90 -0.04 2.99 1.93 2dgyA16 ALA 82 H 0.18 0.22 0.19 -0.55 8.40 8.45 2dgyA16 ALA 82 HA 0.04 0.29 0.71 -0.75 4.34 4.63 2dgyA16 ALA 82 HB3 0.12 -0.05 -0.45 -0.04 1.41 0.99 2dgyA16 GLU 83 H 0.04 0.49 0.28 -0.55 8.60 8.86 2dgyA16 GLU 83 HA 0.03 0.09 0.97 -0.75 4.29 4.62 2dgyA16 GLU 83 HB2 -0.02 0.02 0.03 -0.04 2.09 2.08 2dgyA16 GLU 83 HB3 -0.01 0.10 -0.08 -0.04 1.99 1.96 2dgyA16 GLU 83 HG2 0.02 -0.02 -0.42 -0.04 2.34 1.87 2dgyA16 GLU 83 HG3 0.01 0.08 -0.27 -0.04 2.34 2.12 2dgyA16 ILE 84 H -0.01 0.40 0.16 -0.55 8.25 8.26 2dgyA16 ILE 84 HA -0.01 0.01 0.26 -0.75 4.18 3.69 2dgyA16 ILE 84 HB -0.01 0.03 0.04 -0.04 1.89 1.92 2dgyA16 ILE 84 HG12 -0.11 -0.04 -0.14 -0.04 1.49 1.16 2dgyA16 ILE 84 HG13 -0.06 -0.00 -0.08 -0.04 1.21 1.02 2dgyA16 ILE 84 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 2dgyA16 ILE 84 HD13 -0.28 0.01 -0.17 -0.04 0.88 0.40 2dgyA16 SER 85 H -0.01 0.10 0.35 -0.55 8.46 8.35 2dgyA16 SER 85 HA -0.27 0.15 0.96 -0.75 4.49 4.58 2dgyA16 SER 85 HB2 0.10 -0.05 0.12 -0.04 3.95 4.08 2dgyA16 SER 85 HB3 -0.04 -0.07 0.03 -0.04 3.93 3.82 2dgyA16 PHE 86 H 0.08 0.13 0.34 -0.55 8.34 8.34 2dgyA16 PHE 86 HA 0.10 0.14 0.53 -0.75 4.62 4.63 2dgyA16 PHE 86 HB2 0.10 -0.06 -0.12 -0.04 3.15 3.03 2dgyA16 PHE 86 HB3 0.12 0.02 -0.01 -0.04 3.06 3.15 2dgyA16 PHE 86 HD2 0.11 -0.10 -0.09 -0.04 7.28 7.16 2dgyA16 PHE 86 HE2 0.10 -0.03 -0.01 -0.04 7.38 7.40 2dgyA16 PHE 86 HZ 0.05 -0.01 -0.00 -0.04 7.32 7.32 2dgyA16 VAL 87 H 0.16 0.20 0.10 -0.55 8.24 8.16 2dgyA16 VAL 87 HA 0.02 0.10 0.84 -0.75 4.13 4.34 2dgyA16 VAL 87 HB 0.03 -0.02 0.17 -0.04 2.12 2.26 2dgyA16 VAL 87 HG13 -0.04 0.07 -0.11 -0.04 0.97 0.84 2dgyA16 VAL 87 HG23 -0.10 0.00 -0.07 -0.04 0.95 0.75 2dgyA16 LEU 88 H 0.05 0.29 0.29 -0.55 8.37 8.46 2dgyA16 LEU 88 HA 0.08 -0.03 0.44 -0.75 4.35 4.08 2dgyA16 LEU 88 HB2 0.15 0.26 0.18 -0.04 1.64 2.19 2dgyA16 LEU 88 HB3 0.03 -0.08 0.05 -0.04 1.64 1.60 2dgyA16 LEU 88 HG 0.01 -0.05 0.05 -0.04 1.64 1.61 2dgyA16 LEU 88 HD13 0.21 -0.01 -0.19 -0.04 0.93 0.90 2dgyA16 LEU 88 HD23 -0.67 -0.02 -0.10 -0.04 0.89 0.05 2dgyA16 CYS 89 H 0.20 0.03 0.23 -0.55 8.50 8.41 2dgyA16 CYS 89 HA 0.07 0.31 0.92 -0.75 4.58 5.13 2dgyA16 CYS 89 HB2 0.10 -0.07 0.12 -0.04 2.97 3.08 2dgyA16 CYS 89 HB3 0.06 -0.10 0.16 -0.04 2.97 3.04 2dgyA16 LYS 90 H 0.03 0.21 0.15 -0.55 8.42 8.26 2dgyA16 LYS 90 HA -0.05 0.13 0.36 -0.75 4.32 4.00 2dgyA16 LYS 90 HB2 -0.02 0.08 0.16 -0.04 1.87 2.04 2dgyA16 LYS 90 HB3 -0.01 -0.09 0.18 -0.04 1.79 1.82 2dgyA16 LYS 90 HG2 -0.07 0.01 -0.29 -0.04 1.46 1.08 2dgyA16 LYS 90 HG3 -0.10 0.05 0.02 -0.04 1.46 1.39 2dgyA16 LYS 90 HD2 -0.04 0.04 -0.02 -0.04 1.69 1.64 2dgyA16 LYS 90 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 2dgyA16 LYS 90 HE2 -0.01 0.05 0.00 -0.04 2.99 2.99 2dgyA16 LYS 90 HE3 -0.02 -0.12 0.03 -0.04 2.99 2.84 2dgyA16 ASP 91 H -0.02 0.09 -0.08 -0.55 8.40 7.84 2dgyA16 ASP 91 HA -0.07 0.11 0.39 -0.75 4.63 4.32 2dgyA16 ASP 91 HB2 -0.05 -0.07 0.12 -0.04 2.71 2.67 2dgyA16 ASP 91 HB3 -0.11 0.06 -0.01 -0.04 2.70 2.60 2dgyA16 HIS 92 H 0.01 0.02 -0.15 -0.55 8.41 7.75 2dgyA16 HIS 92 HA -0.22 0.03 0.37 -0.75 4.63 4.07 2dgyA16 HIS 92 HB2 -0.02 -0.07 0.21 -0.04 3.26 3.35 2dgyA16 HIS 92 HB3 0.03 0.07 0.19 -0.04 3.20 3.45 2dgyA16 HIS 92 HD2 0.09 -0.11 -0.01 -0.04 6.97 6.89 2dgyA16 HIS 92 HE1 0.12 -0.03 -0.12 -0.04 7.75 7.68 2dgyA16 VAL 93 H -0.00 0.57 -0.16 -0.55 8.24 8.10 2dgyA16 VAL 93 HA -0.36 -0.05 0.35 -0.75 4.13 3.32 2dgyA16 VAL 93 HB -0.33 0.21 0.11 -0.04 2.12 2.08 2dgyA16 VAL 93 HG13 -1.40 -0.01 -0.04 -0.04 0.97 -0.53 2dgyA16 VAL 93 HG23 -0.17 -0.04 -0.03 -0.04 0.95 0.67 2dgyA16 ARG 94 H -0.15 0.46 -0.26 -0.55 8.46 7.96 2dgyA16 ARG 94 HA -0.18 0.00 0.43 -0.75 4.34 3.83 2dgyA16 ARG 94 HB2 -0.09 0.05 0.20 -0.04 1.90 2.03 2dgyA16 ARG 94 HB3 -0.08 -0.06 0.07 -0.04 1.80 1.69 2dgyA16 ARG 94 HG2 -0.13 0.26 0.19 -0.04 1.67 1.94 2dgyA16 ARG 94 HG3 -0.08 -0.15 0.06 -0.04 1.67 1.45 2dgyA16 ARG 94 HD2 -0.07 -0.03 0.01 -0.04 3.22 3.09 2dgyA16 ARG 94 HD3 -0.13 -0.00 0.02 -0.04 3.22 3.07 2dgyA16 SER 95 H -0.05 0.43 -0.01 -0.55 8.46 8.28 2dgyA16 SER 95 HA -0.00 0.04 0.45 -0.75 4.49 4.21 2dgyA16 SER 95 HB2 0.04 0.06 0.24 -0.04 3.95 4.24 2dgyA16 SER 95 HB3 0.04 -0.02 0.06 -0.04 3.93 3.96 2dgyA16 LEU 96 H 0.17 0.46 0.07 -0.55 8.37 8.52 2dgyA16 LEU 96 HA 0.35 0.04 0.35 -0.75 4.35 4.33 2dgyA16 LEU 96 HB2 0.34 0.11 0.11 -0.04 1.64 2.16 2dgyA16 LEU 96 HB3 0.47 -0.10 0.01 -0.04 1.64 1.99 2dgyA16 LEU 96 HG 0.40 0.06 0.05 -0.04 1.64 2.11 2dgyA16 LEU 96 HD13 0.28 -0.02 -0.07 -0.04 0.93 1.07 2dgyA16 LEU 96 HD23 0.26 -0.00 0.04 -0.04 0.89 1.15 2dgyA16 GLN 97 H -0.02 0.52 -0.41 -0.55 8.47 8.02 2dgyA16 GLN 97 HA 0.14 -0.05 0.47 -0.75 4.36 4.16 2dgyA16 GLN 97 HB2 -0.19 0.21 0.23 -0.04 2.15 2.36 2dgyA16 GLN 97 HB3 -0.10 -0.04 0.03 -0.04 2.02 1.88 2dgyA16 GLN 97 HG2 -0.19 -0.05 0.08 -0.04 2.40 2.19 2dgyA16 GLN 97 HG3 -0.89 0.11 0.08 -0.04 2.39 1.65 2dgyA16 GLN 97 HE21 -0.53 0.03 -0.09 -0.04 6.97 6.33 2dgyA16 GLN 97 HE22 -0.26 -0.07 0.00 -0.04 7.69 7.32 2dgyA16 LYS 98 H 0.01 0.50 -0.09 -0.55 8.42 8.29 2dgyA16 LYS 98 HA -0.02 0.05 0.60 -0.75 4.32 4.20 2dgyA16 LYS 98 HB2 0.01 0.01 0.25 -0.04 1.87 2.10 2dgyA16 LYS 98 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.73 2dgyA16 LYS 98 HG2 -0.04 0.18 0.15 -0.04 1.46 1.72 2dgyA16 LYS 98 HG3 -0.03 -0.11 0.02 -0.04 1.46 1.30 2dgyA16 LYS 98 HD2 -0.02 0.02 0.04 -0.04 1.69 1.68 2dgyA16 LYS 98 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.57 2dgyA16 LYS 98 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 2dgyA16 LYS 98 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2dgyA16 GLU 99 H 0.06 0.62 0.08 -0.55 8.60 8.81 2dgyA16 GLU 99 HA -0.04 0.01 0.36 -0.75 4.29 3.87 2dgyA16 GLU 99 HB2 0.26 -0.02 0.02 -0.04 2.09 2.31 2dgyA16 GLU 99 HB3 0.07 0.00 -0.02 -0.04 1.99 2.00 2dgyA16 GLU 99 HG2 0.10 -0.01 -0.01 -0.04 2.34 2.38 2dgyA16 GLU 99 HG3 0.12 0.02 -0.07 -0.04 2.34 2.37 2dgyA16 GLY 100 H -0.03 0.24 -0.56 -0.55 8.43 7.53 2dgyA16 GLY 100 HA2 -0.07 0.07 0.23 -0.51 4.01 3.74 2dgyA16 GLY 100 HA3 -0.23 0.12 0.71 -0.51 4.01 4.11 2dgyA16 PHE 101 H 0.13 0.38 0.18 -0.55 8.34 8.48 2dgyA16 PHE 101 HA 0.05 0.23 0.89 -0.75 4.62 5.03 2dgyA16 PHE 101 HB2 0.13 -0.09 0.06 -0.04 3.15 3.22 2dgyA16 PHE 101 HB3 0.08 -0.03 -0.04 -0.04 3.06 3.03 2dgyA16 PHE 101 HD2 0.06 -0.03 -0.05 -0.04 7.28 7.22 2dgyA16 PHE 101 HE2 0.04 -0.04 -0.08 -0.04 7.38 7.26 2dgyA16 PHE 101 HZ 0.03 -0.04 -0.08 -0.04 7.32 7.19 2dgyA16 TRP 102 H 0.40 0.07 -0.09 -0.55 7.97 7.80 2dgyA16 TRP 102 HA 0.04 -0.01 0.31 -0.75 4.62 4.21 2dgyA16 TRP 102 HB2 0.03 -0.10 -0.09 -0.04 3.23 3.02 2dgyA16 TRP 102 HB3 -0.00 0.06 0.02 -0.04 3.23 3.26 2dgyA16 TRP 102 HD1 -0.04 0.13 -0.15 -0.04 7.22 7.12 2dgyA16 TRP 102 HE1 -0.13 0.26 -0.46 -0.04 10.20 9.83 2dgyA16 TRP 102 HE3 -0.01 -0.06 -0.01 -0.04 7.59 7.47 2dgyA16 TRP 102 HZ2 -1.12 0.06 -0.02 -0.04 7.44 6.32 2dgyA16 TRP 102 HZ3 -0.08 -0.06 -0.05 -0.04 7.13 6.90 2dgyA16 TRP 102 HH2 -0.20 -0.03 -0.02 -0.04 7.19 6.91 2dgyA16 PRO 103 HA -0.16 0.18 0.42 -0.51 4.44 4.37 2dgyA16 PRO 103 HB2 -0.53 -0.25 0.14 -0.04 2.28 1.60 2dgyA16 PRO 103 HB3 -0.33 0.10 0.18 -0.04 2.02 1.92 2dgyA16 PRO 103 HG2 -0.84 -0.06 -0.11 -0.04 2.03 0.98 2dgyA16 PRO 103 HG3 -0.46 0.13 0.03 -0.04 2.03 1.69 2dgyA16 PRO 103 HD2 -2.46 0.07 0.13 -0.04 3.68 1.37 2dgyA16 PRO 103 HD3 -0.62 0.17 0.17 -0.04 3.65 3.32 2dgyA16 GLU 104 H -0.22 0.07 0.21 -0.55 8.60 8.12 2dgyA16 GLU 104 HA 0.01 0.28 0.93 -0.75 4.29 4.75 2dgyA16 GLU 104 HB2 -0.03 0.03 0.06 -0.04 2.09 2.11 2dgyA16 GLU 104 HB3 -0.04 0.11 0.03 -0.04 1.99 2.06 2dgyA16 GLU 104 HG2 -0.14 -0.16 0.20 -0.04 2.34 2.20 2dgyA16 GLU 104 HG3 -0.10 0.06 -0.03 -0.04 2.34 2.23 2dgyA16 ALA 105 H -0.33 0.05 0.20 -0.55 8.40 7.77 2dgyA16 ALA 105 HA -0.12 0.14 0.43 -0.75 4.34 4.03 2dgyA16 ALA 105 HB3 -0.53 0.04 0.21 -0.04 1.41 1.09 2dgyA16 PHE 106 H -0.24 -0.06 -1.02 -0.55 8.34 6.48 2dgyA16 PHE 106 HA 0.10 0.27 0.73 -0.75 4.62 4.96 2dgyA16 PHE 106 HB2 -0.66 0.00 -0.15 -0.04 3.15 2.30 2dgyA16 PHE 106 HB3 -0.62 0.04 0.03 -0.04 3.06 2.46 2dgyA16 PHE 106 HD2 -0.28 0.15 -0.18 -0.04 7.28 6.93 2dgyA16 PHE 106 HE2 -0.01 0.13 -0.08 -0.04 7.38 7.37 2dgyA16 PHE 106 HZ 0.04 0.15 -0.39 -0.04 7.32 7.08 2dgyA16 SER 107 H 0.13 0.47 -0.23 -0.55 8.46 8.29 2dgyA16 SER 107 HA 0.37 0.13 0.67 -0.75 4.49 4.91 2dgyA16 SER 107 HB2 0.12 0.08 0.28 -0.04 3.95 4.39 2dgyA16 SER 107 HB3 0.13 -0.03 0.03 -0.04 3.93 4.02 2dgyA16 GLU 108 H 0.13 0.23 -0.08 -0.55 8.60 8.33 2dgyA16 GLU 108 HA 0.09 0.13 0.56 -0.75 4.29 4.30 2dgyA16 GLU 108 HB2 0.07 0.04 0.16 -0.04 2.09 2.31 2dgyA16 GLU 108 HB3 0.06 -0.01 0.07 -0.04 1.99 2.07 2dgyA16 GLU 108 HG2 0.08 0.00 0.00 -0.04 2.34 2.39 2dgyA16 GLU 108 HG3 0.10 0.05 -0.08 -0.04 2.34 2.38 2dgyA16 VAL 109 H 0.17 0.08 -0.98 -0.55 8.24 6.96 2dgyA16 VAL 109 HA 0.14 0.25 0.79 -0.75 4.13 4.57 2dgyA16 VAL 109 HB 0.24 0.01 -0.03 -0.04 2.12 2.30 2dgyA16 VAL 109 HG13 0.27 -0.04 -0.33 -0.04 0.97 0.83 2dgyA16 VAL 109 HG23 0.42 -0.04 -0.10 -0.04 0.95 1.19 2dgyA16 ALA 110 H 0.15 0.07 0.02 -0.55 8.40 8.09 2dgyA16 ALA 110 HA 0.08 0.10 0.51 -0.75 4.34 4.27 2dgyA16 ALA 110 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 2dgyA16 GLU 111 H 0.06 0.13 -0.02 -0.55 8.60 8.23 2dgyA16 GLU 111 HA 0.06 -0.04 0.36 -0.75 4.29 3.92 2dgyA16 GLU 111 HB2 0.04 0.06 0.11 -0.04 2.09 2.26 2dgyA16 GLU 111 HB3 0.05 0.04 -0.07 -0.04 1.99 1.98 2dgyA16 GLU 111 HG2 0.03 0.02 -0.06 -0.04 2.34 2.29 2dgyA16 GLU 111 HG3 0.03 -0.06 -0.02 -0.04 2.34 2.26 2dgyA16 LYS 112 H 0.07 0.07 0.13 -0.55 8.42 8.13 2dgyA16 LYS 112 HA -0.01 -0.02 0.24 -0.75 4.32 3.78 2dgyA16 LYS 112 HB2 0.02 -0.07 -0.16 -0.04 1.87 1.62 2dgyA16 LYS 112 HB3 0.03 0.16 -0.02 -0.04 1.79 1.92 2dgyA16 LYS 112 HG2 -0.02 0.00 -0.04 -0.04 1.46 1.36 2dgyA16 LYS 112 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.37 2dgyA16 LYS 112 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 2dgyA16 LYS 112 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 2dgyA16 LYS 112 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 2dgyA16 LYS 112 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2dgyA16 HIS 113 H 0.22 0.11 -0.27 -0.55 8.41 7.93 2dgyA16 HIS 113 HA 0.03 0.20 0.34 -0.75 4.63 4.45 2dgyA16 HIS 113 HB2 0.03 -0.05 0.04 -0.04 3.26 3.24 2dgyA16 HIS 113 HB3 0.03 0.28 0.15 -0.04 3.20 3.62 2dgyA16 HIS 113 HD2 0.00 0.05 0.10 -0.04 6.97 7.08 2dgyA16 HIS 113 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.70 2dgyA16 ASN 114 H -1.18 0.03 -0.13 -0.55 8.53 6.71 2dgyA16 ASN 114 HA -0.14 0.18 0.71 -0.75 4.76 4.75 2dgyA16 ASN 114 HB2 -0.59 -0.04 0.13 -0.04 2.88 2.34 2dgyA16 ASN 114 HB3 -0.17 -0.03 0.02 -0.04 2.79 2.57 2dgyA16 ASN 114 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.97 2dgyA16 ASN 114 HD22 0.15 0.01 -0.02 -0.04 7.74 7.84 2dgyA16 SER 115 H -0.06 0.36 0.07 -0.55 8.46 8.28 2dgyA16 SER 115 HA -0.05 0.11 0.80 -0.75 4.49 4.60 2dgyA16 SER 115 HB2 -0.02 0.19 -0.04 -0.04 3.95 4.04 2dgyA16 SER 115 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 2dgyA16 GLY 116 H -0.03 0.23 0.12 -0.55 8.43 8.20 2dgyA16 GLY 116 HA2 -0.01 0.02 0.32 -0.51 4.01 3.82 2dgyA16 GLY 116 HA3 -0.01 0.25 0.98 -0.51 4.01 4.72 2dgyA16 PRO 117 HA -0.01 0.10 0.37 -0.51 4.44 4.39 2dgyA16 PRO 117 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 2dgyA16 PRO 117 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2dgyA16 PRO 117 HG2 -0.01 0.02 -0.07 -0.04 2.03 1.93 2dgyA16 PRO 117 HG3 -0.00 0.03 0.03 -0.04 2.03 2.05 2dgyA16 PRO 117 HD2 -0.01 0.24 0.07 -0.04 3.68 3.93 2dgyA16 PRO 117 HD3 -0.01 0.11 0.17 -0.04 3.65 3.88 2dgyA16 SER 118 H -0.03 -0.01 -0.74 -0.55 8.46 7.14 2dgyA16 SER 118 HA -0.03 -0.06 0.25 -0.75 4.49 3.90 2dgyA16 SER 118 HB2 -0.08 0.06 -0.11 -0.04 3.95 3.78 2dgyA16 SER 118 HB3 -0.05 -0.03 0.01 -0.04 3.93 3.82 2dgyA16 SER 119 H -0.01 0.15 0.21 -0.55 8.46 8.27 2dgyA16 SER 119 HA -0.01 0.06 0.68 -0.75 4.49 4.47 2dgyA16 SER 119 HB2 -0.01 0.03 0.02 -0.04 3.95 3.95 2dgyA16 SER 119 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 2dgyA16 GLY 120 H -0.00 0.13 0.06 -0.55 8.43 8.07 2dgyA16 GLY 120 HA2 0.00 0.25 0.75 -0.51 4.01 4.51 2dgyA16 GLY 120 HA3 0.00 0.05 0.16 -0.51 4.01 3.71