============================================================================= 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 -9.414 -2.223 13.247 -99.200 -91.000 HIS 30 0.900 -5.729 2.766 -7.162 -99.200 -91.000 PHE 40 1.000 4.968 2.462 -2.976 -99.200 -91.000 TYR 48 0.840 -9.467 -5.956 -1.036 -99.200 -91.000 TRP 53 1.040 -14.763 7.334 -2.908 -99.200 -91.000 TRP6 53 1.020 -16.219 8.568 -4.295 -99.200 -91.000 PHE 59 1.000 -2.816 9.310 5.199 -99.200 -91.000 PHE 77 1.000 -7.245 -5.936 5.094 -99.200 -91.000 HIS 83 0.900 -7.351 0.670 10.250 -99.200 -91.000 PHE 92 1.000 1.706 -0.402 16.411 -99.200 -91.000 TRP 93 1.040 -0.808 8.129 10.905 -99.200 -91.000 TRP6 93 1.020 -2.265 7.040 9.403 -99.200 -91.000 PHE 97 1.000 2.072 8.942 5.125 -99.200 -91.000 HIS 104 0.900 -9.363 17.248 6.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgyA14 GLY 10 HA2 0.00 -0.09 0.19 -0.51 4.01 3.60 2dgyA14 GLY 10 HA3 0.00 -0.00 0.15 -0.51 4.01 3.65 2dgyA14 SER 11 H 0.00 0.08 0.09 -0.55 8.46 8.09 2dgyA14 SER 11 HA 0.00 0.13 0.54 -0.75 4.49 4.40 2dgyA14 SER 11 HB2 0.00 -0.06 0.13 -0.04 3.95 3.98 2dgyA14 SER 11 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2dgyA14 SER 12 H 0.00 0.04 0.02 -0.55 8.46 7.98 2dgyA14 SER 12 HA -0.00 0.17 0.86 -0.75 4.49 4.76 2dgyA14 SER 12 HB2 0.00 -0.01 0.01 -0.04 3.95 3.91 2dgyA14 SER 12 HB3 0.00 -0.02 0.05 -0.04 3.93 3.92 2dgyA14 GLY 13 H -0.01 0.14 0.13 -0.55 8.43 8.15 2dgyA14 GLY 13 HA2 0.00 0.17 0.60 -0.51 4.01 4.27 2dgyA14 GLY 13 HA3 -0.00 0.03 0.27 -0.51 4.01 3.79 2dgyA14 SER 14 H 0.00 0.20 0.10 -0.55 8.46 8.21 2dgyA14 SER 14 HA -0.00 0.06 0.40 -0.75 4.49 4.19 2dgyA14 SER 14 HB2 0.00 0.04 0.05 -0.04 3.95 3.99 2dgyA14 SER 14 HB3 0.00 0.03 0.11 -0.04 3.93 4.03 2dgyA14 SER 15 H -0.01 0.31 0.31 -0.55 8.46 8.52 2dgyA14 SER 15 HA -0.02 0.03 0.25 -0.75 4.49 3.99 2dgyA14 SER 15 HB2 -0.00 0.06 -0.24 -0.04 3.95 3.72 2dgyA14 SER 15 HB3 -0.00 0.01 0.13 -0.04 3.93 4.03 2dgyA14 GLY 16 H -0.00 0.01 -0.73 -0.55 8.43 7.16 2dgyA14 GLY 16 HA2 0.01 0.13 0.38 -0.51 4.01 4.02 2dgyA14 GLY 16 HA3 0.01 -0.07 0.18 -0.51 4.01 3.62 2dgyA14 GLU 17 H 0.00 0.07 -0.00 -0.55 8.60 8.13 2dgyA14 GLU 17 HA 0.04 0.21 0.84 -0.75 4.29 4.62 2dgyA14 GLU 17 HB2 0.03 0.01 -0.02 -0.04 2.09 2.06 2dgyA14 GLU 17 HB3 0.07 -0.02 0.04 -0.04 1.99 2.03 2dgyA14 GLU 17 HG2 0.07 0.03 -0.07 -0.04 2.34 2.32 2dgyA14 GLU 17 HG3 0.04 0.14 -0.21 -0.04 2.34 2.26 2dgyA14 HIS 18 H 0.10 0.10 0.05 -0.55 8.41 8.12 2dgyA14 HIS 18 HA -0.08 0.07 0.36 -0.75 4.63 4.23 2dgyA14 HIS 18 HB2 -0.08 0.03 0.09 -0.04 3.26 3.26 2dgyA14 HIS 18 HB3 -0.09 0.05 -0.02 -0.04 3.20 3.09 2dgyA14 HIS 18 HD2 -0.11 0.05 0.02 -0.04 6.97 6.89 2dgyA14 HIS 18 HE1 -0.72 -0.03 0.05 -0.04 7.75 7.01 2dgyA14 ILE 19 H -1.31 0.05 0.10 -0.55 8.25 6.54 2dgyA14 ILE 19 HA -0.22 0.04 0.34 -0.75 4.18 3.59 2dgyA14 ILE 19 HB -0.18 -0.06 0.10 -0.04 1.89 1.72 2dgyA14 ILE 19 HG12 -0.52 0.05 0.03 -0.04 1.49 1.01 2dgyA14 ILE 19 HG13 -0.73 -0.04 0.10 -0.04 1.21 0.51 2dgyA14 ILE 19 HG23 -0.17 0.00 -0.25 -0.04 0.93 0.48 2dgyA14 ILE 19 HD13 -0.50 -0.00 0.00 -0.04 0.88 0.33 2dgyA14 VAL 20 H -0.06 0.16 0.14 -0.55 8.24 7.93 2dgyA14 VAL 20 HA 0.04 0.15 0.84 -0.75 4.13 4.41 2dgyA14 VAL 20 HB -0.10 -0.03 0.02 -0.04 2.12 1.97 2dgyA14 VAL 20 HG13 -0.47 0.02 -0.17 -0.04 0.97 0.30 2dgyA14 VAL 20 HG23 0.02 0.01 -0.32 -0.04 0.95 0.62 2dgyA14 PRO 21 HA 0.02 -0.11 0.25 -0.51 4.44 4.09 2dgyA14 PRO 21 HB2 -0.06 0.12 -0.01 -0.04 2.28 2.29 2dgyA14 PRO 21 HB3 0.00 -0.02 -0.18 -0.04 2.02 1.78 2dgyA14 PRO 21 HG2 0.02 0.04 -0.02 -0.04 2.03 2.03 2dgyA14 PRO 21 HG3 0.04 -0.03 -0.07 -0.04 2.03 1.92 2dgyA14 PRO 21 HD2 -0.06 0.12 0.12 -0.04 3.68 3.83 2dgyA14 PRO 21 HD3 0.09 0.14 0.04 -0.04 3.65 3.88 2dgyA14 SER 22 H 0.01 -0.05 0.15 -0.55 8.46 8.02 2dgyA14 SER 22 HA -0.05 0.20 0.53 -0.75 4.49 4.42 2dgyA14 SER 22 HB2 0.00 0.08 0.17 -0.04 3.95 4.16 2dgyA14 SER 22 HB3 0.00 -0.20 0.12 -0.04 3.93 3.81 2dgyA14 ASN 23 H -0.02 0.11 0.17 -0.55 8.53 8.25 2dgyA14 ASN 23 HA -0.02 0.16 0.42 -0.75 4.76 4.56 2dgyA14 ASN 23 HB2 -0.01 0.00 0.16 -0.04 2.88 2.99 2dgyA14 ASN 23 HB3 -0.01 -0.04 0.07 -0.04 2.79 2.77 2dgyA14 ASN 23 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 2dgyA14 ASN 23 HD22 -0.01 0.00 0.00 -0.04 7.74 7.70 2dgyA14 GLN 24 H -0.01 -0.08 -0.13 -0.55 8.47 7.71 2dgyA14 GLN 24 HA -0.01 0.15 0.59 -0.75 4.36 4.33 2dgyA14 GLN 24 HB2 -0.01 0.07 0.05 -0.04 2.15 2.22 2dgyA14 GLN 24 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 2dgyA14 GLN 24 HG2 0.00 -0.15 0.08 -0.04 2.40 2.29 2dgyA14 GLN 24 HG3 0.01 0.05 -0.11 -0.04 2.39 2.29 2dgyA14 GLN 24 HE21 0.01 -0.05 0.03 -0.04 6.97 6.91 2dgyA14 GLN 24 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 2dgyA14 GLN 25 H 0.01 -0.19 -0.22 -0.55 8.47 7.51 2dgyA14 GLN 25 HA 0.03 0.21 0.48 -0.75 4.36 4.33 2dgyA14 GLN 25 HB2 0.03 -0.20 0.04 -0.04 2.15 1.98 2dgyA14 GLN 25 HB3 0.06 -0.02 -0.06 -0.04 2.02 1.96 2dgyA14 GLN 25 HG2 0.05 0.08 -0.12 -0.04 2.40 2.37 2dgyA14 GLN 25 HG3 0.03 -0.08 -0.00 -0.04 2.39 2.30 2dgyA14 GLN 25 HE21 0.15 0.05 -0.09 -0.04 6.97 7.04 2dgyA14 GLN 25 HE22 0.23 0.02 -0.07 -0.04 7.69 7.83 2dgyA14 GLN 26 H 0.05 0.39 0.24 -0.55 8.47 8.60 2dgyA14 GLN 26 HA 0.01 0.11 0.61 -0.75 4.36 4.34 2dgyA14 GLN 26 HB2 0.01 -0.05 0.05 -0.04 2.15 2.12 2dgyA14 GLN 26 HB3 0.00 0.20 -0.29 -0.04 2.02 1.89 2dgyA14 GLN 26 HG2 0.05 0.15 -0.04 -0.04 2.40 2.52 2dgyA14 GLN 26 HG3 0.11 -0.10 -0.34 -0.04 2.39 2.02 2dgyA14 GLN 26 HE21 0.09 -0.06 -0.22 -0.04 6.97 6.73 2dgyA14 GLN 26 HE22 -0.34 -0.01 -0.15 -0.04 7.69 7.14 2dgyA14 ILE 27 H -0.01 0.17 0.15 -0.55 8.25 8.01 2dgyA14 ILE 27 HA 0.06 0.25 0.86 -0.75 4.18 4.60 2dgyA14 ILE 27 HB -0.17 -0.02 0.12 -0.04 1.89 1.78 2dgyA14 ILE 27 HG12 0.02 -0.01 -0.14 -0.04 1.49 1.32 2dgyA14 ILE 27 HG13 -0.01 -0.04 -0.08 -0.04 1.21 1.04 2dgyA14 ILE 27 HG23 -0.23 0.00 -0.13 -0.04 0.93 0.53 2dgyA14 ILE 27 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.77 2dgyA14 VAL 28 H 0.11 0.67 0.42 -0.55 8.24 8.89 2dgyA14 VAL 28 HA 0.36 0.17 0.77 -0.75 4.13 4.67 2dgyA14 VAL 28 HB 0.10 -0.04 -0.10 -0.04 2.12 2.04 2dgyA14 VAL 28 HG13 0.35 0.03 -0.39 -0.04 0.97 0.91 2dgyA14 VAL 28 HG23 0.06 0.02 -0.23 -0.04 0.95 0.75 2dgyA14 ARG 29 H -0.02 0.45 0.26 -0.55 8.46 8.60 2dgyA14 ARG 29 HA -0.30 0.27 0.90 -0.75 4.34 4.45 2dgyA14 ARG 29 HB2 -0.72 0.02 -0.07 -0.04 1.90 1.10 2dgyA14 ARG 29 HB3 -0.38 -0.00 0.09 -0.04 1.80 1.47 2dgyA14 ARG 29 HG2 -0.23 0.01 -0.31 -0.04 1.67 1.10 2dgyA14 ARG 29 HG3 -0.50 -0.04 -0.09 -0.04 1.67 1.00 2dgyA14 ARG 29 HD2 -0.48 0.09 0.04 -0.04 3.22 2.83 2dgyA14 ARG 29 HD3 -0.20 -0.04 -0.04 -0.04 3.22 2.90 2dgyA14 VAL 30 H -0.24 0.59 0.05 -0.55 8.24 8.09 2dgyA14 VAL 30 HA -0.11 0.10 0.47 -0.75 4.13 3.84 2dgyA14 VAL 30 HB -0.12 0.00 0.14 -0.04 2.12 2.10 2dgyA14 VAL 30 HG13 -0.02 -0.04 -0.24 -0.04 0.97 0.63 2dgyA14 VAL 30 HG23 -0.09 -0.03 -0.06 -0.04 0.95 0.73 2dgyA14 LEU 31 H -0.08 0.64 0.37 -0.55 8.37 8.75 2dgyA14 LEU 31 HA -0.07 0.15 0.98 -0.75 4.35 4.65 2dgyA14 LEU 31 HB2 -0.06 -0.05 0.17 -0.04 1.64 1.65 2dgyA14 LEU 31 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.55 2dgyA14 LEU 31 HG -0.09 0.06 -0.13 -0.04 1.64 1.45 2dgyA14 LEU 31 HD13 -0.04 -0.01 -0.20 -0.04 0.93 0.65 2dgyA14 LEU 31 HD23 -0.04 0.02 -0.19 -0.04 0.89 0.64 2dgyA14 ARG 32 H -0.06 0.27 0.29 -0.55 8.46 8.40 2dgyA14 ARG 32 HA -0.06 0.13 0.66 -0.75 4.34 4.31 2dgyA14 ARG 32 HB2 -0.05 0.07 -0.24 -0.04 1.90 1.64 2dgyA14 ARG 32 HB3 -0.06 -0.03 -0.04 -0.04 1.80 1.63 2dgyA14 ARG 32 HG2 -0.06 -0.01 0.11 -0.04 1.67 1.67 2dgyA14 ARG 32 HG3 -0.05 0.01 -0.02 -0.04 1.67 1.57 2dgyA14 ARG 32 HD2 -0.06 -0.06 -0.28 -0.04 3.22 2.77 2dgyA14 ARG 32 HD3 -0.08 0.03 -0.46 -0.04 3.22 2.67 2dgyA14 THR 33 H -0.09 0.23 0.12 -0.55 8.28 7.99 2dgyA14 THR 33 HA -0.20 0.17 1.03 -0.75 4.39 4.64 2dgyA14 THR 33 HB -0.16 0.03 0.15 -0.04 4.32 4.29 2dgyA14 THR 33 HG23 -0.66 0.02 0.07 -0.04 1.22 0.62 2dgyA14 PRO 34 HA -0.08 0.12 0.41 -0.51 4.44 4.38 2dgyA14 PRO 34 HB2 -0.07 -0.01 0.04 -0.04 2.28 2.20 2dgyA14 PRO 34 HB3 -0.06 0.05 0.08 -0.04 2.02 2.04 2dgyA14 PRO 34 HG2 -0.11 -0.03 -0.04 -0.04 2.03 1.80 2dgyA14 PRO 34 HG3 -0.08 0.04 -0.01 -0.04 2.03 1.93 2dgyA14 PRO 34 HD2 -0.22 0.24 0.16 -0.04 3.68 3.82 2dgyA14 PRO 34 HD3 -0.11 0.18 0.13 -0.04 3.65 3.81 2dgyA14 GLY 35 H -0.17 0.10 -0.49 -0.55 8.43 7.33 2dgyA14 GLY 35 HA2 -0.10 0.04 0.32 -0.51 4.01 3.77 2dgyA14 GLY 35 HA3 -0.07 0.19 0.89 -0.51 4.01 4.51 2dgyA14 ASN 36 H -0.08 0.09 -0.30 -0.55 8.53 7.69 2dgyA14 ASN 36 HA -0.04 0.10 0.30 -0.75 4.76 4.37 2dgyA14 ASN 36 HB2 -0.06 -0.02 -0.00 -0.04 2.88 2.76 2dgyA14 ASN 36 HB3 -0.03 -0.10 0.12 -0.04 2.79 2.73 2dgyA14 ASN 36 HD21 -0.04 -0.03 -0.04 -0.04 7.03 6.88 2dgyA14 ASN 36 HD22 -0.03 0.04 -0.01 -0.04 7.74 7.70 2dgyA14 ASN 37 H -0.02 0.11 0.10 -0.55 8.53 8.17 2dgyA14 ASN 37 HA 0.03 0.22 0.56 -0.75 4.76 4.82 2dgyA14 ASN 37 HB2 0.04 0.03 0.24 -0.04 2.88 3.15 2dgyA14 ASN 37 HB3 0.02 0.02 0.13 -0.04 2.79 2.92 2dgyA14 ASN 37 HD21 0.02 0.07 0.16 -0.04 7.03 7.24 2dgyA14 ASN 37 HD22 0.01 -0.01 0.05 -0.04 7.74 7.74 2dgyA14 LEU 38 H -0.11 0.38 -0.91 -0.55 8.37 7.18 2dgyA14 LEU 38 HA 0.09 0.33 1.00 -0.75 4.35 5.02 2dgyA14 LEU 38 HB2 -0.06 -0.07 -0.11 -0.04 1.64 1.35 2dgyA14 LEU 38 HB3 -0.00 -0.00 0.07 -0.04 1.64 1.66 2dgyA14 LEU 38 HG -0.01 -0.18 -0.49 -0.04 1.64 0.91 2dgyA14 LEU 38 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2dgyA14 LEU 38 HD23 0.02 0.06 -0.19 -0.04 0.89 0.74 2dgyA14 HIS 39 H 0.06 0.46 0.32 -0.55 8.41 8.70 2dgyA14 HIS 39 HA -0.07 0.10 0.70 -0.75 4.63 4.61 2dgyA14 HIS 39 HB2 -0.06 -0.04 -0.11 -0.04 3.26 3.01 2dgyA14 HIS 39 HB3 -0.09 -0.00 -0.11 -0.04 3.20 2.95 2dgyA14 HIS 39 HD2 -0.08 -0.06 -0.13 -0.04 6.97 6.66 2dgyA14 HIS 39 HE1 -0.02 -0.00 -0.11 -0.04 7.75 7.57 2dgyA14 GLU 40 H -0.06 0.40 0.26 -0.55 8.60 8.66 2dgyA14 GLU 40 HA -0.17 0.27 1.06 -0.75 4.29 4.70 2dgyA14 GLU 40 HB2 -0.07 -0.03 0.13 -0.04 2.09 2.08 2dgyA14 GLU 40 HB3 -0.08 -0.10 0.31 -0.04 1.99 2.09 2dgyA14 GLU 40 HG2 -0.08 -0.05 -0.10 -0.04 2.34 2.06 2dgyA14 GLU 40 HG3 -0.10 0.25 0.06 -0.04 2.34 2.50 2dgyA14 VAL 41 H -0.48 0.57 0.38 -0.55 8.24 8.16 2dgyA14 VAL 41 HA -0.16 0.27 1.01 -0.75 4.13 4.49 2dgyA14 VAL 41 HB -0.14 -0.04 -0.17 -0.04 2.12 1.72 2dgyA14 VAL 41 HG13 -0.14 -0.02 -0.62 -0.04 0.97 0.15 2dgyA14 VAL 41 HG23 -0.63 -0.01 -0.27 -0.04 0.95 0.00 2dgyA14 GLU 42 H -0.04 0.43 0.30 -0.55 8.60 8.74 2dgyA14 GLU 42 HA 0.17 0.41 0.93 -0.75 4.29 5.05 2dgyA14 GLU 42 HB2 0.13 -0.07 -0.13 -0.04 2.09 1.98 2dgyA14 GLU 42 HB3 0.04 -0.01 -0.20 -0.04 1.99 1.78 2dgyA14 GLU 42 HG2 0.06 0.02 0.02 -0.04 2.34 2.40 2dgyA14 GLU 42 HG3 0.28 0.06 -0.30 -0.04 2.34 2.34 2dgyA14 THR 43 H 0.27 0.39 0.21 -0.55 8.28 8.60 2dgyA14 THR 43 HA 0.30 0.25 0.71 -0.75 4.39 4.90 2dgyA14 THR 43 HB 0.05 -0.01 0.18 -0.04 4.32 4.49 2dgyA14 THR 43 HG23 0.21 0.06 -0.05 -0.04 1.22 1.40 2dgyA14 ALA 44 H -0.16 0.27 0.20 -0.55 8.40 8.16 2dgyA14 ALA 44 HA -0.48 0.13 0.46 -0.75 4.34 3.69 2dgyA14 ALA 44 HB3 -0.49 -0.00 0.14 -0.04 1.41 1.01 2dgyA14 GLN 45 H -0.06 0.04 -0.28 -0.55 8.47 7.63 2dgyA14 GLN 45 HA -0.04 0.19 0.60 -0.75 4.36 4.35 2dgyA14 GLN 45 HB2 -0.03 -0.04 0.01 -0.04 2.15 2.06 2dgyA14 GLN 45 HB3 -0.02 0.08 0.13 -0.04 2.02 2.17 2dgyA14 GLN 45 HG2 -0.05 0.03 -0.04 -0.04 2.40 2.30 2dgyA14 GLN 45 HG3 -0.06 -0.04 -0.01 -0.04 2.39 2.24 2dgyA14 GLN 45 HE21 -0.04 -0.01 -0.00 -0.04 6.97 6.87 2dgyA14 GLN 45 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 2dgyA14 GLY 46 H 0.02 0.22 -0.89 -0.55 8.43 7.23 2dgyA14 GLY 46 HA2 0.07 0.05 0.23 -0.51 4.01 3.85 2dgyA14 GLY 46 HA3 0.04 0.08 0.35 -0.51 4.01 3.96 2dgyA14 GLN 47 H 0.11 0.06 -0.09 -0.55 8.47 8.01 2dgyA14 GLN 47 HA 0.08 0.24 0.91 -0.75 4.36 4.84 2dgyA14 GLN 47 HB2 0.03 0.10 -0.24 -0.04 2.15 2.00 2dgyA14 GLN 47 HB3 0.08 -0.16 0.08 -0.04 2.02 1.98 2dgyA14 GLN 47 HG2 0.02 0.02 -0.23 -0.04 2.40 2.17 2dgyA14 GLN 47 HG3 0.02 0.07 0.00 -0.04 2.39 2.45 2dgyA14 GLN 47 HE21 -0.25 -0.06 -0.08 -0.04 6.97 6.53 2dgyA14 GLN 47 HE22 -0.17 0.03 -0.05 -0.04 7.69 7.46 2dgyA14 ARG 48 H 0.11 0.19 0.09 -0.55 8.46 8.30 2dgyA14 ARG 48 HA 0.13 0.26 0.86 -0.75 4.34 4.84 2dgyA14 ARG 48 HB2 0.07 -0.01 0.09 -0.04 1.90 2.01 2dgyA14 ARG 48 HB3 0.03 0.02 0.03 -0.04 1.80 1.85 2dgyA14 ARG 48 HG2 0.06 -0.02 -0.11 -0.04 1.67 1.56 2dgyA14 ARG 48 HG3 0.06 0.01 -0.04 -0.04 1.67 1.65 2dgyA14 ARG 48 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.16 2dgyA14 ARG 48 HD3 0.01 0.01 -0.08 -0.04 3.22 3.12 2dgyA14 PHE 49 H -0.11 0.65 0.43 -0.55 8.34 8.76 2dgyA14 PHE 49 HA 0.01 0.07 0.49 -0.75 4.62 4.43 2dgyA14 PHE 49 HB2 0.01 -0.10 0.21 -0.04 3.15 3.23 2dgyA14 PHE 49 HB3 0.01 0.17 -0.15 -0.04 3.06 3.06 2dgyA14 PHE 49 HD2 0.02 0.12 -0.21 -0.04 7.28 7.17 2dgyA14 PHE 49 HE2 0.03 -0.07 -0.24 -0.04 7.38 7.06 2dgyA14 PHE 49 HZ 0.03 -0.02 -0.28 -0.04 7.32 7.02 2dgyA14 LEU 50 H 0.20 0.16 0.24 -0.55 8.37 8.43 2dgyA14 LEU 50 HA -0.12 0.24 1.02 -0.75 4.35 4.74 2dgyA14 LEU 50 HB2 0.05 0.01 0.06 -0.04 1.64 1.71 2dgyA14 LEU 50 HB3 -0.00 -0.02 0.02 -0.04 1.64 1.60 2dgyA14 LEU 50 HG 0.02 -0.07 -0.12 -0.04 1.64 1.44 2dgyA14 LEU 50 HD13 0.01 0.02 -0.03 -0.04 0.93 0.88 2dgyA14 LEU 50 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 2dgyA14 VAL 51 H -0.01 0.31 0.33 -0.55 8.24 8.32 2dgyA14 VAL 51 HA 0.10 0.31 0.98 -0.75 4.13 4.77 2dgyA14 VAL 51 HB 0.06 -0.04 -0.04 -0.04 2.12 2.05 2dgyA14 VAL 51 HG13 0.09 -0.01 -0.48 -0.04 0.97 0.52 2dgyA14 VAL 51 HG23 -0.01 -0.05 -0.04 -0.04 0.95 0.80 2dgyA14 SER 52 H 0.05 0.45 0.37 -0.55 8.46 8.78 2dgyA14 SER 52 HA 0.05 0.26 0.97 -0.75 4.49 5.01 2dgyA14 SER 52 HB2 0.03 -0.07 0.01 -0.04 3.95 3.88 2dgyA14 SER 52 HB3 0.01 0.00 -0.05 -0.04 3.93 3.86 2dgyA14 MET 53 H 0.04 0.34 0.27 -0.55 8.47 8.57 2dgyA14 MET 53 HA 0.03 0.09 0.81 -0.75 4.52 4.69 2dgyA14 MET 53 HB2 0.10 0.04 0.04 -0.04 2.15 2.29 2dgyA14 MET 53 HB3 0.06 0.01 0.08 -0.04 2.03 2.14 2dgyA14 MET 53 HG2 0.09 0.01 -0.01 -0.04 2.63 2.69 2dgyA14 MET 53 HG3 0.12 0.04 -0.04 -0.04 2.56 2.64 2dgyA14 MET 53 HE3 0.15 -0.01 -0.06 -0.04 2.10 2.13 2dgyA14 PRO 54 HA -0.14 0.06 0.30 -0.51 4.44 4.15 2dgyA14 PRO 54 HB2 -0.60 -0.16 -0.08 -0.04 2.28 1.40 2dgyA14 PRO 54 HB3 -0.47 0.02 0.11 -0.04 2.02 1.64 2dgyA14 PRO 54 HG2 -0.69 -0.01 -0.11 -0.04 2.03 1.18 2dgyA14 PRO 54 HG3 -0.31 0.43 0.04 -0.04 2.03 2.14 2dgyA14 PRO 54 HD2 0.07 0.08 0.12 -0.04 3.68 3.90 2dgyA14 PRO 54 HD3 -0.05 0.20 0.23 -0.04 3.65 3.99 2dgyA14 SER 55 H -0.12 0.13 0.17 -0.55 8.46 8.09 2dgyA14 SER 55 HA -0.01 0.22 0.58 -0.75 4.49 4.53 2dgyA14 SER 55 HB2 -0.05 -0.04 0.15 -0.04 3.95 3.97 2dgyA14 SER 55 HB3 -0.02 0.04 0.02 -0.04 3.93 3.93 2dgyA14 LYS 56 H -0.11 0.06 0.02 -0.55 8.42 7.84 2dgyA14 LYS 56 HA 0.03 0.14 0.46 -0.75 4.32 4.20 2dgyA14 LYS 56 HB2 0.07 0.05 0.08 -0.04 1.87 2.03 2dgyA14 LYS 56 HB3 -0.03 0.00 0.09 -0.04 1.79 1.82 2dgyA14 LYS 56 HG2 -0.33 -0.15 0.04 -0.04 1.46 0.97 2dgyA14 LYS 56 HG3 -0.14 0.07 -0.21 -0.04 1.46 1.13 2dgyA14 LYS 56 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 2dgyA14 LYS 56 HD3 -0.12 -0.02 0.03 -0.04 1.68 1.53 2dgyA14 LYS 56 HE2 -0.64 -0.01 0.01 -0.04 2.99 2.31 2dgyA14 LYS 56 HE3 -0.23 0.04 -0.01 -0.04 2.99 2.75 2dgyA14 TYR 57 H 0.03 0.01 -0.85 -0.55 8.29 6.93 2dgyA14 TYR 57 HA -0.01 0.18 0.54 -0.75 4.56 4.52 2dgyA14 TYR 57 HB2 -0.03 0.05 -0.10 -0.04 3.06 2.94 2dgyA14 TYR 57 HB3 -0.02 0.02 0.10 -0.04 2.98 3.04 2dgyA14 TYR 57 HD2 -0.05 0.02 -0.42 -0.04 7.15 6.65 2dgyA14 TYR 57 HE2 -0.13 -0.04 -0.27 -0.04 6.85 6.36 2dgyA14 ARG 58 H 0.09 0.21 -0.82 -0.55 8.46 7.39 2dgyA14 ARG 58 HA 0.06 0.03 0.32 -0.75 4.34 3.99 2dgyA14 ARG 58 HB2 0.04 0.25 0.15 -0.04 1.90 2.30 2dgyA14 ARG 58 HB3 0.04 -0.04 0.19 -0.04 1.80 1.94 2dgyA14 ARG 58 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 2dgyA14 ARG 58 HG3 0.03 -0.03 -0.04 -0.04 1.67 1.59 2dgyA14 ARG 58 HD2 0.02 -0.05 0.01 -0.04 3.22 3.15 2dgyA14 ARG 58 HD3 0.03 0.07 0.03 -0.04 3.22 3.31 2dgyA14 LYS 59 H 0.06 0.52 0.41 -0.55 8.42 8.86 2dgyA14 LYS 59 HA 0.03 -0.02 0.41 -0.75 4.32 3.99 2dgyA14 LYS 59 HB2 0.03 0.16 -0.49 -0.04 1.87 1.52 2dgyA14 LYS 59 HB3 0.02 -0.04 -0.23 -0.04 1.79 1.50 2dgyA14 LYS 59 HG2 0.02 -0.03 -0.10 -0.04 1.46 1.30 2dgyA14 LYS 59 HG3 0.03 -0.04 -0.07 -0.04 1.46 1.35 2dgyA14 LYS 59 HD2 0.03 0.10 0.16 -0.04 1.69 1.94 2dgyA14 LYS 59 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 2dgyA14 LYS 59 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 2dgyA14 LYS 59 HE3 0.03 -0.03 0.03 -0.04 2.99 2.97 2dgyA14 ASN 60 H 0.03 0.13 0.07 -0.55 8.53 8.21 2dgyA14 ASN 60 HA 0.04 0.07 0.43 -0.75 4.76 4.55 2dgyA14 ASN 60 HB2 0.04 -0.03 0.20 -0.04 2.88 3.05 2dgyA14 ASN 60 HB3 0.03 0.06 0.08 -0.04 2.79 2.92 2dgyA14 ASN 60 HD21 0.03 -0.01 0.07 -0.04 7.03 7.07 2dgyA14 ASN 60 HD22 0.02 0.01 0.03 -0.04 7.74 7.75 2dgyA14 ILE 61 H 0.05 0.28 0.41 -0.55 8.25 8.44 2dgyA14 ILE 61 HA 0.07 0.03 0.45 -0.75 4.18 3.98 2dgyA14 ILE 61 HB 0.01 -0.02 0.05 -0.04 1.89 1.89 2dgyA14 ILE 61 HG12 -0.04 -0.05 -0.06 -0.04 1.49 1.31 2dgyA14 ILE 61 HG13 -0.01 0.34 0.09 -0.04 1.21 1.59 2dgyA14 ILE 61 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.69 2dgyA14 ILE 61 HD13 -0.19 -0.03 -0.04 -0.04 0.88 0.58 2dgyA14 TRP 62 H 0.23 0.11 0.11 -0.55 7.97 7.87 2dgyA14 TRP 62 HA 0.00 0.11 0.55 -0.75 4.62 4.53 2dgyA14 TRP 62 HB2 -0.01 0.03 0.10 -0.04 3.23 3.31 2dgyA14 TRP 62 HB3 -0.01 -0.04 0.20 -0.04 3.23 3.34 2dgyA14 TRP 62 HD1 -0.01 -0.04 -0.16 -0.04 7.22 6.96 2dgyA14 TRP 62 HE1 -0.01 -0.02 -0.12 -0.04 10.20 10.01 2dgyA14 TRP 62 HE3 -0.00 0.02 -0.01 -0.04 7.59 7.55 2dgyA14 TRP 62 HZ2 -0.00 -0.01 -0.04 -0.04 7.44 7.35 2dgyA14 TRP 62 HZ3 -0.00 -0.00 -0.01 -0.04 7.13 7.08 2dgyA14 TRP 62 HH2 -0.00 -0.00 -0.01 -0.04 7.19 7.13 2dgyA14 ILE 63 H -0.24 0.31 0.22 -0.55 8.25 7.99 2dgyA14 ILE 63 HA -0.03 0.14 0.91 -0.75 4.18 4.45 2dgyA14 ILE 63 HB 0.02 0.03 0.02 -0.04 1.89 1.92 2dgyA14 ILE 63 HG12 -0.11 -0.01 -0.19 -0.04 1.49 1.13 2dgyA14 ILE 63 HG13 -0.04 -0.05 -0.68 -0.04 1.21 0.40 2dgyA14 ILE 63 HG23 -0.06 0.01 -0.12 -0.04 0.93 0.71 2dgyA14 ILE 63 HD13 -0.46 0.00 -0.13 -0.04 0.88 0.25 2dgyA14 LYS 64 H -0.06 0.17 0.13 -0.55 8.42 8.11 2dgyA14 LYS 64 HA -0.17 0.20 0.85 -0.75 4.32 4.45 2dgyA14 LYS 64 HB2 0.02 0.02 -0.02 -0.04 1.87 1.85 2dgyA14 LYS 64 HB3 -0.05 -0.01 0.13 -0.04 1.79 1.82 2dgyA14 LYS 64 HG2 -0.45 -0.12 -0.70 -0.04 1.46 0.15 2dgyA14 LYS 64 HG3 0.32 0.02 -0.12 -0.04 1.46 1.63 2dgyA14 LYS 64 HD2 -0.28 -0.01 -0.07 -0.04 1.69 1.28 2dgyA14 LYS 64 HD3 -0.14 -0.01 0.02 -0.04 1.68 1.51 2dgyA14 LYS 64 HE2 -0.38 0.05 0.18 -0.04 2.99 2.80 2dgyA14 LYS 64 HE3 -1.10 -0.02 -0.15 -0.04 2.99 1.69 2dgyA14 ARG 65 H -0.08 0.13 0.13 -0.55 8.46 8.09 2dgyA14 ARG 65 HA -0.09 0.05 0.29 -0.75 4.34 3.84 2dgyA14 ARG 65 HB2 -0.06 0.01 0.12 -0.04 1.90 1.93 2dgyA14 ARG 65 HB3 -0.05 -0.04 0.10 -0.04 1.80 1.77 2dgyA14 ARG 65 HG2 -0.07 -0.02 -0.04 -0.04 1.67 1.50 2dgyA14 ARG 65 HG3 -0.07 0.08 0.17 -0.04 1.67 1.81 2dgyA14 ARG 65 HD2 -0.05 0.12 0.15 -0.04 3.22 3.40 2dgyA14 ARG 65 HD3 -0.04 -0.08 0.05 -0.04 3.22 3.11 2dgyA14 GLY 66 H -0.16 0.74 0.22 -0.55 8.43 8.68 2dgyA14 GLY 66 HA2 -0.33 0.03 0.37 -0.51 4.01 3.58 2dgyA14 GLY 66 HA3 -0.20 0.13 0.57 -0.51 4.01 4.00 2dgyA14 ASP 67 H -0.17 0.22 -0.86 -0.55 8.40 7.04 2dgyA14 ASP 67 HA -0.16 0.00 0.36 -0.75 4.63 4.07 2dgyA14 ASP 67 HB2 -0.05 0.04 0.03 -0.04 2.71 2.69 2dgyA14 ASP 67 HB3 -0.07 -0.04 0.05 -0.04 2.70 2.60 2dgyA14 PHE 68 H 0.03 0.09 0.21 -0.55 8.34 8.12 2dgyA14 PHE 68 HA -0.07 0.34 0.94 -0.75 4.62 5.08 2dgyA14 PHE 68 HB2 0.32 -0.10 0.11 -0.04 3.15 3.44 2dgyA14 PHE 68 HB3 0.13 -0.01 0.01 -0.04 3.06 3.15 2dgyA14 PHE 68 HD2 -0.16 -0.02 -0.15 -0.04 7.28 6.91 2dgyA14 PHE 68 HE2 -0.66 -0.03 -0.09 -0.04 7.38 6.56 2dgyA14 PHE 68 HZ 0.08 0.03 -0.02 -0.04 7.32 7.37 2dgyA14 LEU 69 H 0.10 0.62 0.38 -0.55 8.37 8.93 2dgyA14 LEU 69 HA 0.12 0.05 0.91 -0.75 4.35 4.67 2dgyA14 LEU 69 HB2 0.02 -0.02 -0.10 -0.04 1.64 1.50 2dgyA14 LEU 69 HB3 0.06 0.11 0.21 -0.04 1.64 1.97 2dgyA14 LEU 69 HG -0.01 0.08 -0.44 -0.04 1.64 1.23 2dgyA14 LEU 69 HD13 -0.08 -0.01 -0.13 -0.04 0.93 0.67 2dgyA14 LEU 69 HD23 0.06 -0.04 -0.12 -0.04 0.89 0.75 2dgyA14 ILE 70 H 0.12 0.29 0.25 -0.55 8.25 8.36 2dgyA14 ILE 70 HA 0.09 0.38 1.02 -0.75 4.18 4.91 2dgyA14 ILE 70 HB 0.20 -0.12 0.12 -0.04 1.89 2.05 2dgyA14 ILE 70 HG12 0.07 0.06 -0.24 -0.04 1.49 1.33 2dgyA14 ILE 70 HG13 0.09 -0.08 -0.30 -0.04 1.21 0.87 2dgyA14 ILE 70 HG23 0.11 0.02 -0.18 -0.04 0.93 0.84 2dgyA14 ILE 70 HD13 0.10 -0.00 -0.18 -0.04 0.88 0.75 2dgyA14 VAL 71 H 0.09 0.71 0.28 -0.55 8.24 8.77 2dgyA14 VAL 71 HA 0.05 0.32 0.71 -0.75 4.13 4.46 2dgyA14 VAL 71 HB 0.12 -0.08 -0.41 -0.04 2.12 1.72 2dgyA14 VAL 71 HG13 0.07 -0.05 -0.44 -0.04 0.97 0.51 2dgyA14 VAL 71 HG23 0.26 0.04 -0.28 -0.04 0.95 0.93 2dgyA14 ASP 72 H 0.03 0.64 0.26 -0.55 8.40 8.78 2dgyA14 ASP 72 HA 0.02 0.32 0.92 -0.75 4.63 5.14 2dgyA14 ASP 72 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.70 2dgyA14 ASP 72 HB3 0.00 0.03 -0.04 -0.04 2.70 2.65 2dgyA14 PRO 73 HA -0.01 0.30 0.65 -0.51 4.44 4.86 2dgyA14 PRO 73 HB2 -0.03 0.05 -0.01 -0.04 2.28 2.25 2dgyA14 PRO 73 HB3 -0.05 -0.01 0.08 -0.04 2.02 2.00 2dgyA14 PRO 73 HG2 -0.02 -0.08 0.08 -0.04 2.03 1.97 2dgyA14 PRO 73 HG3 -0.03 0.09 0.11 -0.04 2.03 2.16 2dgyA14 PRO 73 HD2 -0.00 -0.04 0.11 -0.04 3.68 3.71 2dgyA14 PRO 73 HD3 -0.01 0.22 0.20 -0.04 3.65 4.03 2dgyA14 ILE 74 H -0.01 0.55 0.33 -0.55 8.25 8.57 2dgyA14 ILE 74 HA -0.01 0.11 0.92 -0.75 4.18 4.45 2dgyA14 ILE 74 HB -0.00 0.13 -0.02 -0.04 1.89 1.96 2dgyA14 ILE 74 HG12 -0.01 0.01 -0.22 -0.04 1.49 1.24 2dgyA14 ILE 74 HG13 0.01 0.04 -0.18 -0.04 1.21 1.03 2dgyA14 ILE 74 HG23 -0.01 0.01 0.03 -0.04 0.93 0.92 2dgyA14 ILE 74 HD13 0.00 -0.04 -0.18 -0.04 0.88 0.63 2dgyA14 GLU 75 H -0.01 0.06 0.10 -0.55 8.60 8.20 2dgyA14 GLU 75 HA -0.01 0.14 0.55 -0.75 4.29 4.22 2dgyA14 GLU 75 HB2 -0.01 -0.07 0.14 -0.04 2.09 2.11 2dgyA14 GLU 75 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 2dgyA14 GLU 75 HG2 -0.01 -0.07 -0.01 -0.04 2.34 2.21 2dgyA14 GLU 75 HG3 -0.01 0.12 -0.17 -0.04 2.34 2.24 2dgyA14 GLU 76 H -0.01 0.07 0.11 -0.55 8.60 8.23 2dgyA14 GLU 76 HA -0.01 0.04 0.35 -0.75 4.29 3.92 2dgyA14 GLU 76 HB2 -0.01 -0.05 0.18 -0.04 2.09 2.18 2dgyA14 GLU 76 HB3 -0.00 0.04 0.05 -0.04 1.99 2.03 2dgyA14 GLU 76 HG2 -0.01 -0.02 0.12 -0.04 2.34 2.39 2dgyA14 GLU 76 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.35 2dgyA14 GLY 77 H -0.00 0.19 0.14 -0.55 8.43 8.20 2dgyA14 GLY 77 HA2 -0.00 0.04 0.51 -0.51 4.01 4.04 2dgyA14 GLY 77 HA3 -0.00 -0.04 0.41 -0.51 4.01 3.87 2dgyA14 GLU 78 H 0.00 0.09 0.13 -0.55 8.60 8.28 2dgyA14 GLU 78 HA 0.00 0.07 0.39 -0.75 4.29 4.00 2dgyA14 GLU 78 HB2 0.00 0.04 0.14 -0.04 2.09 2.24 2dgyA14 GLU 78 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 2dgyA14 GLU 78 HG2 0.01 0.04 0.02 -0.04 2.34 2.36 2dgyA14 GLU 78 HG3 0.01 -0.16 0.10 -0.04 2.34 2.24 2dgyA14 LYS 79 H 0.01 0.10 0.12 -0.55 8.42 8.10 2dgyA14 LYS 79 HA 0.01 0.20 0.49 -0.75 4.32 4.27 2dgyA14 LYS 79 HB2 0.01 -0.05 0.11 -0.04 1.87 1.90 2dgyA14 LYS 79 HB3 0.01 -0.00 0.18 -0.04 1.79 1.94 2dgyA14 LYS 79 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 2dgyA14 LYS 79 HG3 0.01 0.07 0.03 -0.04 1.46 1.53 2dgyA14 LYS 79 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 2dgyA14 LYS 79 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 2dgyA14 LYS 79 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2dgyA14 LYS 79 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 2dgyA14 VAL 80 H 0.02 0.02 -1.01 -0.55 8.24 6.72 2dgyA14 VAL 80 HA 0.06 0.11 0.74 -0.75 4.13 4.28 2dgyA14 VAL 80 HB 0.03 -0.00 -0.08 -0.04 2.12 2.02 2dgyA14 VAL 80 HG13 0.07 -0.04 -0.14 -0.04 0.97 0.82 2dgyA14 VAL 80 HG23 0.03 -0.01 -0.20 -0.04 0.95 0.72 2dgyA14 LYS 81 H 0.13 0.20 0.19 -0.55 8.42 8.38 2dgyA14 LYS 81 HA -0.00 0.12 0.47 -0.75 4.32 4.16 2dgyA14 LYS 81 HB2 0.14 0.01 0.15 -0.04 1.87 2.12 2dgyA14 LYS 81 HB3 -0.17 0.01 0.03 -0.04 1.79 1.61 2dgyA14 LYS 81 HG2 0.14 -0.04 0.18 -0.04 1.46 1.71 2dgyA14 LYS 81 HG3 0.03 -0.01 0.07 -0.04 1.46 1.52 2dgyA14 LYS 81 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 2dgyA14 LYS 81 HD3 -0.05 0.02 0.01 -0.04 1.68 1.61 2dgyA14 LYS 81 HE2 0.03 -0.11 -0.59 -0.04 2.99 2.27 2dgyA14 LYS 81 HE3 0.04 0.06 -0.10 -0.04 2.99 2.95 2dgyA14 ALA 82 H 0.19 0.22 0.13 -0.55 8.40 8.40 2dgyA14 ALA 82 HA 0.04 0.30 0.72 -0.75 4.34 4.64 2dgyA14 ALA 82 HB3 0.11 -0.04 -0.46 -0.04 1.41 0.98 2dgyA14 GLU 83 H 0.04 0.53 0.28 -0.55 8.60 8.91 2dgyA14 GLU 83 HA 0.04 0.05 0.99 -0.75 4.29 4.61 2dgyA14 GLU 83 HB2 -0.03 0.02 0.04 -0.04 2.09 2.07 2dgyA14 GLU 83 HB3 -0.02 0.13 -0.08 -0.04 1.99 1.97 2dgyA14 GLU 83 HG2 0.02 -0.06 -0.31 -0.04 2.34 1.95 2dgyA14 GLU 83 HG3 0.00 0.06 -0.31 -0.04 2.34 2.06 2dgyA14 ILE 84 H 0.01 0.38 0.18 -0.55 8.25 8.26 2dgyA14 ILE 84 HA 0.02 0.05 0.30 -0.75 4.18 3.80 2dgyA14 ILE 84 HB 0.02 0.02 0.05 -0.04 1.89 1.93 2dgyA14 ILE 84 HG12 -0.04 -0.03 -0.11 -0.04 1.49 1.27 2dgyA14 ILE 84 HG13 -0.02 -0.00 -0.03 -0.04 1.21 1.11 2dgyA14 ILE 84 HG23 0.07 -0.02 -0.06 -0.04 0.93 0.87 2dgyA14 ILE 84 HD13 -0.17 0.01 -0.16 -0.04 0.88 0.52 2dgyA14 SER 85 H 0.03 0.14 0.43 -0.55 8.46 8.52 2dgyA14 SER 85 HA -0.33 0.15 0.93 -0.75 4.49 4.49 2dgyA14 SER 85 HB2 0.10 0.05 0.03 -0.04 3.95 4.09 2dgyA14 SER 85 HB3 -0.00 -0.07 -0.02 -0.04 3.93 3.79 2dgyA14 PHE 86 H 0.14 0.09 0.37 -0.55 8.34 8.39 2dgyA14 PHE 86 HA 0.21 0.17 0.53 -0.75 4.62 4.77 2dgyA14 PHE 86 HB2 0.11 -0.07 -0.12 -0.04 3.15 3.03 2dgyA14 PHE 86 HB3 0.14 -0.01 0.04 -0.04 3.06 3.18 2dgyA14 PHE 86 HD2 0.11 -0.09 -0.10 -0.04 7.28 7.15 2dgyA14 PHE 86 HE2 0.07 -0.03 -0.02 -0.04 7.38 7.36 2dgyA14 PHE 86 HZ 0.05 -0.03 0.00 -0.04 7.32 7.30 2dgyA14 VAL 87 H 0.28 0.21 0.10 -0.55 8.24 8.28 2dgyA14 VAL 87 HA 0.12 0.16 1.02 -0.75 4.13 4.67 2dgyA14 VAL 87 HB 0.09 -0.03 0.17 -0.04 2.12 2.31 2dgyA14 VAL 87 HG13 0.09 0.07 -0.08 -0.04 0.97 1.01 2dgyA14 VAL 87 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.79 2dgyA14 LEU 88 H 0.12 0.26 0.21 -0.55 8.37 8.42 2dgyA14 LEU 88 HA 0.11 -0.01 0.46 -0.75 4.35 4.16 2dgyA14 LEU 88 HB2 0.19 0.27 0.08 -0.04 1.64 2.14 2dgyA14 LEU 88 HB3 0.03 -0.09 0.03 -0.04 1.64 1.57 2dgyA14 LEU 88 HG 0.04 -0.08 -0.06 -0.04 1.64 1.50 2dgyA14 LEU 88 HD13 0.25 -0.00 -0.29 -0.04 0.93 0.85 2dgyA14 LEU 88 HD23 -0.74 -0.02 -0.11 -0.04 0.89 -0.02 2dgyA14 CYS 89 H 0.20 0.06 0.23 -0.55 8.50 8.45 2dgyA14 CYS 89 HA 0.08 0.30 0.88 -0.75 4.58 5.08 2dgyA14 CYS 89 HB2 0.09 -0.09 0.10 -0.04 2.97 3.03 2dgyA14 CYS 89 HB3 0.04 -0.05 0.13 -0.04 2.97 3.04 2dgyA14 LYS 90 H 0.01 0.24 0.14 -0.55 8.42 8.26 2dgyA14 LYS 90 HA -0.06 0.10 0.33 -0.75 4.32 3.94 2dgyA14 LYS 90 HB2 -0.03 -0.07 0.13 -0.04 1.87 1.86 2dgyA14 LYS 90 HB3 -0.05 0.09 0.03 -0.04 1.79 1.81 2dgyA14 LYS 90 HG2 -0.06 0.09 0.06 -0.04 1.46 1.50 2dgyA14 LYS 90 HG3 -0.02 -0.05 0.14 -0.04 1.46 1.49 2dgyA14 LYS 90 HD2 -0.02 -0.05 0.06 -0.04 1.69 1.64 2dgyA14 LYS 90 HD3 -0.03 0.05 0.03 -0.04 1.68 1.69 2dgyA14 LYS 90 HE2 -0.03 0.04 0.02 -0.04 2.99 2.98 2dgyA14 LYS 90 HE3 -0.02 -0.01 0.04 -0.04 2.99 2.96 2dgyA14 ASP 91 H -0.02 0.06 -0.26 -0.55 8.40 7.63 2dgyA14 ASP 91 HA -0.06 0.12 0.41 -0.75 4.63 4.34 2dgyA14 ASP 91 HB2 -0.05 -0.09 0.10 -0.04 2.71 2.63 2dgyA14 ASP 91 HB3 -0.08 0.07 0.01 -0.04 2.70 2.65 2dgyA14 HIS 92 H 0.05 0.02 -0.05 -0.55 8.41 7.88 2dgyA14 HIS 92 HA -0.12 0.04 0.37 -0.75 4.63 4.16 2dgyA14 HIS 92 HB2 0.04 -0.05 0.25 -0.04 3.26 3.46 2dgyA14 HIS 92 HB3 0.06 0.02 0.19 -0.04 3.20 3.43 2dgyA14 HIS 92 HD2 0.13 -0.10 -0.08 -0.04 6.97 6.88 2dgyA14 HIS 92 HE1 0.06 -0.03 -0.07 -0.04 7.75 7.67 2dgyA14 VAL 93 H -0.01 0.46 -0.24 -0.55 8.24 7.90 2dgyA14 VAL 93 HA -0.31 -0.05 0.33 -0.75 4.13 3.35 2dgyA14 VAL 93 HB -0.38 0.22 0.08 -0.04 2.12 1.99 2dgyA14 VAL 93 HG13 -1.45 -0.01 -0.10 -0.04 0.97 -0.63 2dgyA14 VAL 93 HG23 -0.52 -0.03 -0.07 -0.04 0.95 0.29 2dgyA14 ARG 94 H -0.15 0.44 -0.11 -0.55 8.46 8.09 2dgyA14 ARG 94 HA -0.15 -0.01 0.37 -0.75 4.34 3.79 2dgyA14 ARG 94 HB2 -0.08 0.11 0.16 -0.04 1.90 2.04 2dgyA14 ARG 94 HB3 -0.08 -0.05 0.09 -0.04 1.80 1.72 2dgyA14 ARG 94 HG2 -0.12 0.23 0.22 -0.04 1.67 1.95 2dgyA14 ARG 94 HG3 -0.08 -0.12 0.07 -0.04 1.67 1.50 2dgyA14 ARG 94 HD2 -0.11 -0.02 0.04 -0.04 3.22 3.09 2dgyA14 ARG 94 HD3 -0.09 -0.01 -0.01 -0.04 3.22 3.08 2dgyA14 SER 95 H -0.04 0.50 -0.38 -0.55 8.46 8.00 2dgyA14 SER 95 HA -0.00 0.07 0.55 -0.75 4.49 4.35 2dgyA14 SER 95 HB2 0.04 0.18 0.29 -0.04 3.95 4.42 2dgyA14 SER 95 HB3 0.04 -0.03 0.05 -0.04 3.93 3.96 2dgyA14 LEU 96 H 0.21 0.38 0.16 -0.55 8.37 8.57 2dgyA14 LEU 96 HA 0.39 0.05 0.36 -0.75 4.35 4.40 2dgyA14 LEU 96 HB2 0.47 0.07 0.07 -0.04 1.64 2.21 2dgyA14 LEU 96 HB3 0.45 -0.07 0.11 -0.04 1.64 2.09 2dgyA14 LEU 96 HG 0.41 0.04 0.11 -0.04 1.64 2.16 2dgyA14 LEU 96 HD13 0.32 -0.02 -0.07 -0.04 0.93 1.12 2dgyA14 LEU 96 HD23 0.24 0.01 0.05 -0.04 0.89 1.15 2dgyA14 GLN 97 H 0.03 0.46 -0.87 -0.55 8.47 7.55 2dgyA14 GLN 97 HA 0.14 0.00 0.59 -0.75 4.36 4.33 2dgyA14 GLN 97 HB2 -0.16 0.17 0.05 -0.04 2.15 2.17 2dgyA14 GLN 97 HB3 -0.10 -0.01 -0.03 -0.04 2.02 1.83 2dgyA14 GLN 97 HG2 -0.52 -0.11 -0.05 -0.04 2.40 1.68 2dgyA14 GLN 97 HG3 -0.65 -0.07 -0.15 -0.04 2.39 1.48 2dgyA14 GLN 97 HE21 -0.06 0.04 0.09 -0.04 6.97 7.00 2dgyA14 GLN 97 HE22 -0.34 -0.06 0.01 -0.04 7.69 7.26 2dgyA14 LYS 98 H 0.00 0.51 0.10 -0.55 8.42 8.48 2dgyA14 LYS 98 HA -0.02 0.08 0.65 -0.75 4.32 4.28 2dgyA14 LYS 98 HB2 -0.02 -0.07 0.12 -0.04 1.87 1.87 2dgyA14 LYS 98 HB3 -0.03 0.10 0.24 -0.04 1.79 2.06 2dgyA14 LYS 98 HG2 0.00 0.09 0.41 -0.04 1.46 1.92 2dgyA14 LYS 98 HG3 0.00 0.01 -0.11 -0.04 1.46 1.33 2dgyA14 LYS 98 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.59 2dgyA14 LYS 98 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 2dgyA14 LYS 98 HE2 -0.02 -0.05 -0.00 -0.04 2.99 2.88 2dgyA14 LYS 98 HE3 -0.03 0.06 0.05 -0.04 2.99 3.03 2dgyA14 GLU 99 H 0.03 0.61 0.04 -0.55 8.60 8.73 2dgyA14 GLU 99 HA -0.08 0.07 0.41 -0.75 4.29 3.93 2dgyA14 GLU 99 HB2 0.21 -0.07 -0.03 -0.04 2.09 2.16 2dgyA14 GLU 99 HB3 -0.08 0.02 -0.02 -0.04 1.99 1.86 2dgyA14 GLU 99 HG2 0.07 0.02 -0.03 -0.04 2.34 2.36 2dgyA14 GLU 99 HG3 0.12 0.01 -0.11 -0.04 2.34 2.33 2dgyA14 GLY 100 H -0.07 0.08 -0.70 -0.55 8.43 7.19 2dgyA14 GLY 100 HA2 -0.08 0.07 0.20 -0.51 4.01 3.69 2dgyA14 GLY 100 HA3 -0.24 0.12 0.62 -0.51 4.01 4.00 2dgyA14 PHE 101 H 0.08 0.48 0.20 -0.55 8.34 8.55 2dgyA14 PHE 101 HA 0.05 0.21 0.91 -0.75 4.62 5.03 2dgyA14 PHE 101 HB2 0.13 -0.09 0.16 -0.04 3.15 3.30 2dgyA14 PHE 101 HB3 0.08 -0.03 -0.02 -0.04 3.06 3.04 2dgyA14 PHE 101 HD2 0.06 -0.04 -0.05 -0.04 7.28 7.21 2dgyA14 PHE 101 HE2 0.04 -0.03 -0.08 -0.04 7.38 7.26 2dgyA14 PHE 101 HZ 0.03 -0.03 -0.07 -0.04 7.32 7.21 2dgyA14 TRP 102 H 0.41 0.50 0.11 -0.55 7.97 8.44 2dgyA14 TRP 102 HA 0.05 -0.03 0.30 -0.75 4.62 4.18 2dgyA14 TRP 102 HB2 0.03 -0.09 -0.26 -0.04 3.23 2.88 2dgyA14 TRP 102 HB3 0.00 0.03 -0.03 -0.04 3.23 3.19 2dgyA14 TRP 102 HD1 -0.03 0.07 -0.10 -0.04 7.22 7.12 2dgyA14 TRP 102 HE1 -0.10 -0.09 -0.59 -0.04 10.20 9.38 2dgyA14 TRP 102 HE3 -0.00 -0.02 -0.03 -0.04 7.59 7.49 2dgyA14 TRP 102 HZ2 -1.72 0.04 -0.10 -0.04 7.44 5.61 2dgyA14 TRP 102 HZ3 -0.08 -0.05 -0.08 -0.04 7.13 6.87 2dgyA14 TRP 102 HH2 -0.41 -0.01 -0.06 -0.04 7.19 6.67 2dgyA14 PRO 103 HA -0.21 0.18 0.50 -0.51 4.44 4.39 2dgyA14 PRO 103 HB2 -0.79 -0.17 0.04 -0.04 2.28 1.31 2dgyA14 PRO 103 HB3 -0.47 0.10 0.17 -0.04 2.02 1.77 2dgyA14 PRO 103 HG2 -1.05 -0.08 0.00 -0.04 2.03 0.86 2dgyA14 PRO 103 HG3 -0.67 0.10 0.03 -0.04 2.03 1.45 2dgyA14 PRO 103 HD2 -2.41 0.05 0.16 -0.04 3.68 1.44 2dgyA14 PRO 103 HD3 -0.61 0.18 0.15 -0.04 3.65 3.33 2dgyA14 GLU 104 H -0.16 0.18 0.20 -0.55 8.60 8.28 2dgyA14 GLU 104 HA 0.05 0.18 0.57 -0.75 4.29 4.34 2dgyA14 GLU 104 HB2 -0.00 0.05 0.02 -0.04 2.09 2.13 2dgyA14 GLU 104 HB3 -0.02 0.11 0.11 -0.04 1.99 2.15 2dgyA14 GLU 104 HG2 -0.11 -0.09 0.20 -0.04 2.34 2.30 2dgyA14 GLU 104 HG3 -0.07 0.06 0.03 -0.04 2.34 2.32 2dgyA14 ALA 105 H -0.22 0.10 0.09 -0.55 8.40 7.82 2dgyA14 ALA 105 HA -0.00 0.11 0.33 -0.75 4.34 4.03 2dgyA14 ALA 105 HB3 -0.28 0.04 0.15 -0.04 1.41 1.28 2dgyA14 PHE 106 H -0.25 -0.06 -0.90 -0.55 8.34 6.58 2dgyA14 PHE 106 HA 0.21 0.24 0.71 -0.75 4.62 5.03 2dgyA14 PHE 106 HB2 -0.52 0.06 -0.09 -0.04 3.15 2.56 2dgyA14 PHE 106 HB3 -0.28 0.01 -0.05 -0.04 3.06 2.70 2dgyA14 PHE 106 HD2 -0.41 0.10 -0.37 -0.04 7.28 6.56 2dgyA14 PHE 106 HE2 -0.02 0.10 -0.25 -0.04 7.38 7.18 2dgyA14 PHE 106 HZ 0.05 0.22 -0.07 -0.04 7.32 7.48 2dgyA14 SER 107 H 0.23 0.20 -0.11 -0.55 8.46 8.23 2dgyA14 SER 107 HA 0.42 -0.05 0.36 -0.75 4.49 4.47 2dgyA14 SER 107 HB2 0.29 0.25 0.21 -0.04 3.95 4.65 2dgyA14 SER 107 HB3 0.15 0.04 0.10 -0.04 3.93 4.18 2dgyA14 GLU 108 H 0.20 0.29 -0.77 -0.55 8.60 7.78 2dgyA14 GLU 108 HA 0.11 0.06 0.57 -0.75 4.29 4.27 2dgyA14 GLU 108 HB2 0.10 0.00 0.15 -0.04 2.09 2.31 2dgyA14 GLU 108 HB3 0.09 -0.04 0.00 -0.04 1.99 2.00 2dgyA14 GLU 108 HG2 0.13 0.10 -0.14 -0.04 2.34 2.38 2dgyA14 GLU 108 HG3 0.17 0.09 -0.16 -0.04 2.34 2.40 2dgyA14 VAL 109 H 0.23 0.21 -0.62 -0.55 8.24 7.51 2dgyA14 VAL 109 HA 0.20 0.23 0.92 -0.75 4.13 4.73 2dgyA14 VAL 109 HB 0.46 0.07 0.11 -0.04 2.12 2.72 2dgyA14 VAL 109 HG13 0.35 -0.02 -0.13 -0.04 0.97 1.14 2dgyA14 VAL 109 HG23 0.37 -0.02 -0.05 -0.04 0.95 1.22 2dgyA14 ALA 110 H 0.13 0.10 0.03 -0.55 8.40 8.10 2dgyA14 ALA 110 HA 0.03 0.15 0.53 -0.75 4.34 4.29 2dgyA14 ALA 110 HB3 -0.15 0.01 0.03 -0.04 1.41 1.26 2dgyA14 GLU 111 H -0.00 0.18 0.08 -0.55 8.60 8.31 2dgyA14 GLU 111 HA -0.00 0.01 0.32 -0.75 4.29 3.86 2dgyA14 GLU 111 HB2 0.01 0.06 0.17 -0.04 2.09 2.29 2dgyA14 GLU 111 HB3 0.04 -0.01 0.02 -0.04 1.99 2.01 2dgyA14 GLU 111 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 2dgyA14 GLU 111 HG3 0.02 0.01 -0.06 -0.04 2.34 2.26 2dgyA14 LYS 112 H 0.08 0.05 -0.69 -0.55 8.42 7.30 2dgyA14 LYS 112 HA 0.06 0.13 0.85 -0.75 4.32 4.60 2dgyA14 LYS 112 HB2 0.07 0.02 -0.02 -0.04 1.87 1.90 2dgyA14 LYS 112 HB3 0.05 -0.01 -0.03 -0.04 1.79 1.77 2dgyA14 LYS 112 HG2 0.04 -0.03 -0.26 -0.04 1.46 1.17 2dgyA14 LYS 112 HG3 0.04 -0.02 -0.07 -0.04 1.46 1.38 2dgyA14 LYS 112 HD2 0.03 -0.01 -0.06 -0.04 1.69 1.60 2dgyA14 LYS 112 HD3 0.03 0.07 -0.03 -0.04 1.68 1.71 2dgyA14 LYS 112 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 2dgyA14 LYS 112 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 2dgyA14 HIS 113 H 0.11 0.26 -0.01 -0.55 8.41 8.22 2dgyA14 HIS 113 HA 0.04 0.10 0.75 -0.75 4.63 4.77 2dgyA14 HIS 113 HB2 0.05 0.36 -0.04 -0.04 3.26 3.59 2dgyA14 HIS 113 HB3 0.02 -0.02 0.08 -0.04 3.20 3.25 2dgyA14 HIS 113 HD2 0.05 0.08 0.01 -0.04 6.97 7.06 2dgyA14 HIS 113 HE1 0.02 -0.06 -0.05 -0.04 7.75 7.61 2dgyA14 ASN 114 H -0.28 0.22 -0.00 -0.55 8.53 7.92 2dgyA14 ASN 114 HA -0.08 0.16 0.80 -0.75 4.76 4.89 2dgyA14 ASN 114 HB2 -0.06 -0.00 -0.02 -0.04 2.88 2.76 2dgyA14 ASN 114 HB3 -0.11 0.02 0.15 -0.04 2.79 2.80 2dgyA14 ASN 114 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.93 2dgyA14 ASN 114 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.65 2dgyA14 SER 115 H -0.05 0.28 -0.08 -0.55 8.46 8.06 2dgyA14 SER 115 HA -0.06 0.05 0.35 -0.75 4.49 4.08 2dgyA14 SER 115 HB2 0.29 0.02 0.07 -0.04 3.95 4.30 2dgyA14 SER 115 HB3 0.08 -0.04 0.11 -0.04 3.93 4.04 2dgyA14 GLY 116 H -0.00 0.09 -0.21 -0.55 8.43 7.77 2dgyA14 GLY 116 HA2 -0.01 0.10 0.38 -0.51 4.01 3.96 2dgyA14 GLY 116 HA3 0.00 0.04 0.33 -0.51 4.01 3.88 2dgyA14 PRO 117 HA 0.00 0.02 0.49 -0.51 4.44 4.44 2dgyA14 PRO 117 HB2 0.00 0.10 -0.02 -0.04 2.28 2.32 2dgyA14 PRO 117 HB3 0.00 0.03 0.09 -0.04 2.02 2.11 2dgyA14 PRO 117 HG2 0.01 0.03 0.13 -0.04 2.03 2.16 2dgyA14 PRO 117 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2dgyA14 PRO 117 HD2 0.02 0.02 0.12 -0.04 3.68 3.80 2dgyA14 PRO 117 HD3 0.01 0.14 0.11 -0.04 3.65 3.88 2dgyA14 SER 118 H -0.00 0.07 0.26 -0.55 8.46 8.24 2dgyA14 SER 118 HA 0.00 0.20 0.89 -0.75 4.49 4.83 2dgyA14 SER 118 HB2 -0.00 0.05 -0.01 -0.04 3.95 3.95 2dgyA14 SER 118 HB3 -0.00 -0.06 0.17 -0.04 3.93 3.99 2dgyA14 SER 119 H 0.00 0.00 0.18 -0.55 8.46 8.10 2dgyA14 SER 119 HA 0.00 0.12 0.66 -0.75 4.49 4.51 2dgyA14 SER 119 HB2 -0.00 -0.00 0.12 -0.04 3.95 4.03 2dgyA14 SER 119 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 2dgyA14 GLY 120 H 0.00 0.09 0.07 -0.55 8.43 8.04 2dgyA14 GLY 120 HA2 0.00 0.15 0.21 -0.51 4.01 3.86 2dgyA14 GLY 120 HA3 -0.00 0.04 0.19 -0.51 4.01 3.73