============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 8 1.000 -5.780 6.047 2.259 -99.200 -91.000 PHE 10 1.000 -2.395 5.301 -1.923 -99.200 -91.000 PHE 46 1.000 7.316 15.597 -3.504 -99.200 -91.000 TYR 48 0.840 4.224 7.581 -1.063 -99.200 -91.000 PHE 52 1.000 7.851 -7.740 4.657 -99.200 -91.000 HIS 61 0.900 -6.313 7.724 6.257 -99.200 -91.000 PHE 63 1.000 -8.751 2.994 0.060 -99.200 -91.000 TYR 65 0.840 -5.002 -1.072 -2.913 -99.200 -91.000 PHE 75 1.000 2.261 13.028 11.011 -99.200 -91.000 TYR 79 0.840 4.807 15.638 1.237 -99.200 -91.000 TYR 87 0.840 7.468 -0.351 -5.220 -99.200 -91.000 PHE 91 1.000 19.952 -4.298 -9.665 -99.200 -91.000 PHE 96 1.000 11.482 2.956 -3.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwbA19 MET 1 H -0.00 0.00 -0.03 -0.55 8.47 7.89 1nwbA19 MET 1 HA -0.00 -0.09 0.19 -0.75 4.52 3.87 1nwbA19 MET 1 HB2 -0.00 -0.01 0.11 -0.04 2.15 2.21 1nwbA19 MET 1 HB3 -0.00 -0.02 0.02 -0.04 2.03 1.98 1nwbA19 MET 1 HG2 -0.00 -0.01 0.01 -0.04 2.63 2.59 1nwbA19 MET 1 HG3 -0.00 -0.00 0.04 -0.04 2.56 2.55 1nwbA19 MET 1 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.06 1nwbA19 GLN 2 H -0.00 0.24 0.05 -0.55 8.47 8.21 1nwbA19 GLN 2 HA -0.01 0.09 0.59 -0.75 4.36 4.27 1nwbA19 GLN 2 HB2 -0.01 -0.02 -0.33 -0.04 2.15 1.75 1nwbA19 GLN 2 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.95 1nwbA19 GLN 2 HG2 -0.02 0.00 -0.02 -0.04 2.40 2.32 1nwbA19 GLN 2 HG3 -0.01 -0.01 0.16 -0.04 2.39 2.48 1nwbA19 GLN 2 HE21 -0.01 0.07 0.16 -0.04 6.97 7.15 1nwbA19 GLN 2 HE22 -0.01 -0.05 0.05 -0.04 7.69 7.64 1nwbA19 GLU 3 H -0.01 0.29 0.19 -0.55 8.60 8.53 1nwbA19 GLU 3 HA -0.01 0.18 0.71 -0.75 4.29 4.41 1nwbA19 GLU 3 HB2 0.00 -0.06 -0.22 -0.04 2.09 1.76 1nwbA19 GLU 3 HB3 0.00 0.02 -0.16 -0.04 1.99 1.81 1nwbA19 GLU 3 HG2 0.00 -0.04 0.08 -0.04 2.34 2.35 1nwbA19 GLU 3 HG3 0.00 0.12 0.11 -0.04 2.34 2.53 1nwbA19 GLN 4 H -0.00 0.16 0.09 -0.55 8.47 8.17 1nwbA19 GLN 4 HA -0.02 0.10 0.57 -0.75 4.36 4.25 1nwbA19 GLN 4 HB2 -0.02 -0.04 0.15 -0.04 2.15 2.20 1nwbA19 GLN 4 HB3 0.01 -0.02 0.27 -0.04 2.02 2.24 1nwbA19 GLN 4 HG2 -0.04 -0.00 0.28 -0.04 2.40 2.60 1nwbA19 GLN 4 HG3 0.01 0.15 0.06 -0.04 2.39 2.57 1nwbA19 GLN 4 HE21 -0.07 0.10 -0.11 -0.04 6.97 6.85 1nwbA19 GLN 4 HE22 -0.19 -0.10 -0.20 -0.04 7.69 7.16 1nwbA19 ALA 5 H -0.00 0.34 0.25 -0.55 8.40 8.45 1nwbA19 ALA 5 HA 0.03 0.05 0.45 -0.75 4.34 4.12 1nwbA19 ALA 5 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 1nwbA19 GLN 6 H 0.05 0.03 0.09 -0.55 8.47 8.09 1nwbA19 GLN 6 HA 0.07 -0.04 0.40 -0.75 4.36 4.03 1nwbA19 GLN 6 HB2 0.05 -0.05 -0.10 -0.04 2.15 2.01 1nwbA19 GLN 6 HB3 0.07 0.28 0.00 -0.04 2.02 2.33 1nwbA19 GLN 6 HG2 0.15 -0.03 -0.30 -0.04 2.40 2.18 1nwbA19 GLN 6 HG3 0.08 -0.04 -0.07 -0.04 2.39 2.33 1nwbA19 GLN 6 HE21 0.05 0.01 -0.04 -0.04 6.97 6.95 1nwbA19 GLN 6 HE22 0.04 -0.00 -0.03 -0.04 7.69 7.65 1nwbA19 GLN 7 H 0.12 0.14 0.08 -0.55 8.47 8.26 1nwbA19 GLN 7 HA 0.27 0.24 0.99 -0.75 4.36 5.11 1nwbA19 GLN 7 HB2 0.51 0.09 0.04 -0.04 2.15 2.74 1nwbA19 GLN 7 HB3 0.20 0.01 -0.05 -0.04 2.02 2.14 1nwbA19 GLN 7 HG2 0.13 -0.10 0.19 -0.04 2.40 2.58 1nwbA19 GLN 7 HG3 0.23 0.04 0.03 -0.04 2.39 2.65 1nwbA19 GLN 7 HE21 0.08 -0.00 0.02 -0.04 6.97 7.02 1nwbA19 GLN 7 HE22 0.03 -0.01 0.02 -0.04 7.69 7.70 1nwbA19 PHE 8 H 0.23 0.14 0.03 -0.55 8.34 8.19 1nwbA19 PHE 8 HA -0.24 0.05 0.47 -0.75 4.62 4.14 1nwbA19 PHE 8 HB2 -0.69 0.01 0.07 -0.04 3.15 2.49 1nwbA19 PHE 8 HB3 -1.70 -0.01 0.06 -0.04 3.06 1.37 1nwbA19 PHE 8 HD2 -0.52 -0.06 -0.03 -0.04 7.28 6.63 1nwbA19 PHE 8 HE2 -0.85 -0.01 -0.16 -0.04 7.38 6.32 1nwbA19 PHE 8 HZ -0.59 -0.02 -0.23 -0.04 7.32 6.44 1nwbA19 ILE 9 H -0.23 0.08 0.18 -0.55 8.25 7.73 1nwbA19 ILE 9 HA -0.25 0.17 0.70 -0.75 4.18 4.04 1nwbA19 ILE 9 HB -0.12 -0.06 0.14 -0.04 1.89 1.81 1nwbA19 ILE 9 HG12 -0.05 -0.03 0.04 -0.04 1.49 1.41 1nwbA19 ILE 9 HG13 -0.03 0.00 0.04 -0.04 1.21 1.18 1nwbA19 ILE 9 HG23 -0.05 0.00 -0.00 -0.04 0.93 0.84 1nwbA19 ILE 9 HD13 0.02 0.02 -0.00 -0.04 0.88 0.88 1nwbA19 PHE 10 H -0.20 0.30 0.22 -0.55 8.34 8.12 1nwbA19 PHE 10 HA -0.31 0.09 0.62 -0.75 4.62 4.26 1nwbA19 PHE 10 HB2 -1.73 0.05 -0.47 -0.04 3.15 0.96 1nwbA19 PHE 10 HB3 -0.56 -0.01 -0.11 -0.04 3.06 2.34 1nwbA19 PHE 10 HD2 0.08 0.04 -0.04 -0.04 7.28 7.31 1nwbA19 PHE 10 HE2 0.16 -0.01 -0.13 -0.04 7.38 7.36 1nwbA19 PHE 10 HZ 0.16 -0.05 -0.12 -0.04 7.32 7.28 1nwbA19 LYS 11 H -0.58 0.49 0.08 -0.55 8.42 7.85 1nwbA19 LYS 11 HA -0.11 0.11 0.91 -0.75 4.32 4.48 1nwbA19 LYS 11 HB2 -0.12 0.20 -0.14 -0.04 1.87 1.77 1nwbA19 LYS 11 HB3 -0.07 -0.10 -0.04 -0.04 1.79 1.54 1nwbA19 LYS 11 HG2 -0.06 -0.04 -0.77 -0.04 1.46 0.55 1nwbA19 LYS 11 HG3 -0.05 0.17 -0.14 -0.04 1.46 1.40 1nwbA19 LYS 11 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1nwbA19 LYS 11 HD3 -0.02 -0.06 0.01 -0.04 1.68 1.57 1nwbA19 LYS 11 HE2 0.01 0.14 0.11 -0.04 2.99 3.20 1nwbA19 LYS 11 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1nwbA19 VAL 12 H -0.01 0.28 0.13 -0.55 8.24 8.09 1nwbA19 VAL 12 HA -0.12 0.06 1.08 -0.75 4.13 4.40 1nwbA19 VAL 12 HB -0.15 -0.00 -0.14 -0.04 2.12 1.79 1nwbA19 VAL 12 HG13 0.05 0.02 -0.06 -0.04 0.97 0.95 1nwbA19 VAL 12 HG23 0.05 0.02 0.09 -0.04 0.95 1.07 1nwbA19 THR 13 H 0.02 0.33 0.21 -0.55 8.28 8.29 1nwbA19 THR 13 HA 0.03 0.16 0.44 -0.75 4.39 4.26 1nwbA19 THR 13 HB 0.04 -0.13 0.19 -0.04 4.32 4.38 1nwbA19 THR 13 HG23 0.02 0.04 0.02 -0.04 1.22 1.25 1nwbA19 ASP 14 H 0.04 0.20 0.22 -0.55 8.40 8.31 1nwbA19 ASP 14 HA 0.05 0.16 0.48 -0.75 4.63 4.58 1nwbA19 ASP 14 HB2 0.03 -0.01 0.18 -0.04 2.71 2.87 1nwbA19 ASP 14 HB3 0.03 0.05 -0.01 -0.04 2.70 2.73 1nwbA19 LYS 15 H 0.04 0.04 -0.14 -0.55 8.42 7.81 1nwbA19 LYS 15 HA 0.03 0.13 0.45 -0.75 4.32 4.18 1nwbA19 LYS 15 HB2 0.05 -0.08 0.11 -0.04 1.87 1.92 1nwbA19 LYS 15 HB3 0.09 0.18 0.01 -0.04 1.79 2.03 1nwbA19 LYS 15 HG2 0.06 0.04 0.06 -0.04 1.46 1.58 1nwbA19 LYS 15 HG3 0.04 -0.01 0.04 -0.04 1.46 1.49 1nwbA19 LYS 15 HD2 0.04 -0.05 -0.00 -0.04 1.69 1.64 1nwbA19 LYS 15 HD3 0.07 0.10 0.08 -0.04 1.68 1.90 1nwbA19 LYS 15 HE2 0.03 -0.04 0.12 -0.04 2.99 3.06 1nwbA19 LYS 15 HE3 0.04 0.03 0.05 -0.04 2.99 3.07 1nwbA19 ALA 16 H 0.06 0.03 -0.21 -0.55 8.40 7.73 1nwbA19 ALA 16 HA -0.00 0.12 0.40 -0.75 4.34 4.10 1nwbA19 ALA 16 HB3 0.09 0.01 0.11 -0.04 1.41 1.58 1nwbA19 VAL 17 H -0.02 0.43 -0.21 -0.55 8.24 7.88 1nwbA19 VAL 17 HA -0.19 0.05 0.34 -0.75 4.13 3.58 1nwbA19 VAL 17 HB 0.01 0.08 0.15 -0.04 2.12 2.31 1nwbA19 VAL 17 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 1nwbA19 VAL 17 HG23 -0.31 -0.01 -0.01 -0.04 0.95 0.58 1nwbA19 GLU 18 H -0.01 0.65 -0.20 -0.55 8.60 8.49 1nwbA19 GLU 18 HA -0.01 0.01 0.44 -0.75 4.29 3.97 1nwbA19 GLU 18 HB2 0.01 0.12 0.29 -0.04 2.09 2.47 1nwbA19 GLU 18 HB3 0.00 -0.03 -0.00 -0.04 1.99 1.92 1nwbA19 GLU 18 HG2 0.01 -0.04 0.09 -0.04 2.34 2.35 1nwbA19 GLU 18 HG3 0.01 0.03 0.06 -0.04 2.34 2.41 1nwbA19 GLU 19 H -0.06 0.66 -0.23 -0.55 8.60 8.43 1nwbA19 GLU 19 HA -0.05 -0.01 0.32 -0.75 4.29 3.80 1nwbA19 GLU 19 HB2 -0.17 0.06 0.08 -0.04 2.09 2.01 1nwbA19 GLU 19 HB3 -0.36 0.19 0.09 -0.04 1.99 1.87 1nwbA19 GLU 19 HG2 -0.87 -0.06 -0.10 -0.04 2.34 1.27 1nwbA19 GLU 19 HG3 -0.18 -0.05 -0.02 -0.04 2.34 2.05 1nwbA19 ILE 20 H -0.09 0.40 -0.65 -0.55 8.25 7.36 1nwbA19 ILE 20 HA -0.03 0.03 0.53 -0.75 4.18 3.95 1nwbA19 ILE 20 HB -0.06 0.12 0.03 -0.04 1.89 1.94 1nwbA19 ILE 20 HG12 -0.12 0.14 0.18 -0.04 1.49 1.64 1nwbA19 ILE 20 HG13 -0.11 -0.09 -0.06 -0.04 1.21 0.91 1nwbA19 ILE 20 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1nwbA19 ILE 20 HD13 -0.13 -0.01 -0.18 -0.04 0.88 0.51 1nwbA19 LYS 21 H -0.04 0.33 -0.01 -0.55 8.42 8.16 1nwbA19 LYS 21 HA -0.02 0.08 0.51 -0.75 4.32 4.14 1nwbA19 LYS 21 HB2 -0.01 0.02 0.26 -0.04 1.87 2.10 1nwbA19 LYS 21 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.76 1nwbA19 LYS 21 HG2 0.00 0.05 0.03 -0.04 1.46 1.50 1nwbA19 LYS 21 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1nwbA19 LYS 21 HD2 0.01 0.00 -0.10 -0.04 1.69 1.57 1nwbA19 LYS 21 HD3 -0.01 0.12 -0.22 -0.04 1.68 1.53 1nwbA19 LYS 21 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.86 1nwbA19 LYS 21 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1nwbA19 LYS 22 H -0.02 0.81 0.10 -0.55 8.42 8.75 1nwbA19 LYS 22 HA -0.01 0.02 0.34 -0.75 4.32 3.91 1nwbA19 LYS 22 HB2 -0.00 0.00 -0.02 -0.04 1.87 1.82 1nwbA19 LYS 22 HB3 -0.00 -0.04 0.05 -0.04 1.79 1.75 1nwbA19 LYS 22 HG2 -0.01 -0.02 -0.25 -0.04 1.46 1.14 1nwbA19 LYS 22 HG3 -0.02 0.00 0.03 -0.04 1.46 1.43 1nwbA19 LYS 22 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 1nwbA19 LYS 22 HD3 0.00 -0.02 0.02 -0.04 1.68 1.65 1nwbA19 LYS 22 HE2 0.01 0.07 -0.43 -0.04 2.99 2.60 1nwbA19 LYS 22 HE3 0.01 -0.03 -0.13 -0.04 2.99 2.80 1nwbA19 VAL 23 H -0.02 0.26 -0.64 -0.55 8.24 7.30 1nwbA19 VAL 23 HA -0.00 0.06 0.42 -0.75 4.13 3.85 1nwbA19 VAL 23 HB 0.00 0.06 0.23 -0.04 2.12 2.37 1nwbA19 VAL 23 HG13 0.09 -0.04 -0.11 -0.04 0.97 0.88 1nwbA19 VAL 23 HG23 0.05 -0.05 0.03 -0.04 0.95 0.93 1nwbA19 ALA 24 H -0.06 0.78 0.06 -0.55 8.40 8.63 1nwbA19 ALA 24 HA -0.19 -0.06 0.39 -0.75 4.34 3.73 1nwbA19 ALA 24 HB3 -0.06 0.14 0.12 -0.04 1.41 1.57 1nwbA19 GLN 25 H -0.04 1.03 -0.03 -0.55 8.47 8.88 1nwbA19 GLN 25 HA -0.04 0.00 0.35 -0.75 4.36 3.92 1nwbA19 GLN 25 HB2 -0.02 0.12 0.10 -0.04 2.15 2.30 1nwbA19 GLN 25 HB3 -0.02 -0.06 -0.04 -0.04 2.02 1.86 1nwbA19 GLN 25 HG2 -0.02 -0.04 0.05 -0.04 2.40 2.35 1nwbA19 GLN 25 HG3 -0.02 0.05 0.03 -0.04 2.39 2.41 1nwbA19 GLN 25 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.92 1nwbA19 GLN 25 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 1nwbA19 GLU 26 H -0.05 0.42 -0.53 -0.55 8.60 7.89 1nwbA19 GLU 26 HA -0.03 0.03 0.61 -0.75 4.29 4.14 1nwbA19 GLU 26 HB2 -0.02 0.24 0.22 -0.04 2.09 2.49 1nwbA19 GLU 26 HB3 -0.03 -0.00 0.06 -0.04 1.99 1.98 1nwbA19 GLU 26 HG2 -0.02 -0.03 0.11 -0.04 2.34 2.36 1nwbA19 GLU 26 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.29 1nwbA19 ASN 27 H -0.12 0.39 -0.10 -0.55 8.53 8.15 1nwbA19 ASN 27 HA -0.12 0.11 0.75 -0.75 4.76 4.75 1nwbA19 ASN 27 HB2 -0.30 -0.11 0.06 -0.04 2.88 2.49 1nwbA19 ASN 27 HB3 -0.39 -0.06 0.12 -0.04 2.79 2.42 1nwbA19 ASN 27 HD21 -0.14 0.01 -0.39 -0.04 7.03 6.47 1nwbA19 ASN 27 HD22 -0.11 -0.08 -0.07 -0.04 7.74 7.44 1nwbA19 ASN 28 H -0.07 0.28 -0.40 -0.55 8.53 7.79 1nwbA19 ASN 28 HA -0.04 0.05 0.26 -0.75 4.76 4.28 1nwbA19 ASN 28 HB2 -0.04 -0.00 -0.39 -0.04 2.88 2.40 1nwbA19 ASN 28 HB3 -0.04 0.02 0.20 -0.04 2.79 2.93 1nwbA19 ASN 28 HD21 -0.03 0.10 -0.00 -0.04 7.03 7.06 1nwbA19 ASN 28 HD22 -0.02 -0.07 0.02 -0.04 7.74 7.62 1nwbA19 ILE 29 H -0.10 0.42 -0.26 -0.55 8.25 7.77 1nwbA19 ILE 29 HA -0.05 0.17 0.80 -0.75 4.18 4.34 1nwbA19 ILE 29 HB -0.14 -0.07 -0.00 -0.04 1.89 1.64 1nwbA19 ILE 29 HG12 -0.09 0.04 -0.12 -0.04 1.49 1.28 1nwbA19 ILE 29 HG13 -0.16 0.23 -0.31 -0.04 1.21 0.93 1nwbA19 ILE 29 HG23 -0.05 -0.04 -0.18 -0.04 0.93 0.62 1nwbA19 ILE 29 HD13 -0.25 -0.01 -0.04 -0.04 0.88 0.53 1nwbA19 GLU 30 H -0.02 0.15 0.11 -0.55 8.60 8.29 1nwbA19 GLU 30 HA -0.02 0.26 0.91 -0.75 4.29 4.70 1nwbA19 GLU 30 HB2 -0.01 0.01 0.01 -0.04 2.09 2.05 1nwbA19 GLU 30 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.98 1nwbA19 GLU 30 HG2 -0.00 -0.00 0.09 -0.04 2.34 2.38 1nwbA19 GLU 30 HG3 -0.01 0.07 -0.03 -0.04 2.34 2.33 1nwbA19 ASN 31 H -0.02 0.01 -0.17 -0.55 8.53 7.81 1nwbA19 ASN 31 HA 0.01 0.23 0.72 -0.75 4.76 4.97 1nwbA19 ASN 31 HB2 0.01 -0.01 -0.17 -0.04 2.88 2.66 1nwbA19 ASN 31 HB3 0.01 -0.00 0.17 -0.04 2.79 2.92 1nwbA19 ASN 31 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.95 1nwbA19 ASN 31 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.65 1nwbA19 PRO 32 HA 0.02 0.09 0.54 -0.51 4.44 4.58 1nwbA19 PRO 32 HB2 0.02 -0.02 -0.05 -0.04 2.28 2.20 1nwbA19 PRO 32 HB3 -0.03 0.03 0.05 -0.04 2.02 2.04 1nwbA19 PRO 32 HG2 0.00 -0.04 -0.00 -0.04 2.03 1.95 1nwbA19 PRO 32 HG3 -0.02 0.14 -0.02 -0.04 2.03 2.08 1nwbA19 PRO 32 HD2 0.02 0.08 0.06 -0.04 3.68 3.79 1nwbA19 PRO 32 HD3 -0.01 0.12 -0.38 -0.04 3.65 3.34 1nwbA19 ILE 33 H 0.08 0.20 0.14 -0.55 8.25 8.12 1nwbA19 ILE 33 HA 0.05 0.54 0.95 -0.75 4.18 4.97 1nwbA19 ILE 33 HB 0.05 0.04 0.04 -0.04 1.89 1.98 1nwbA19 ILE 33 HG12 0.03 -0.11 -0.15 -0.04 1.49 1.21 1nwbA19 ILE 33 HG13 0.04 0.10 -0.25 -0.04 1.21 1.06 1nwbA19 ILE 33 HG23 0.02 -0.03 -0.28 -0.04 0.93 0.59 1nwbA19 ILE 33 HD13 0.03 0.00 -0.05 -0.04 0.88 0.83 1nwbA19 LEU 34 H 0.04 0.44 0.11 -0.55 8.37 8.42 1nwbA19 LEU 34 HA 0.04 0.23 0.69 -0.75 4.35 4.56 1nwbA19 LEU 34 HB2 0.02 0.02 0.08 -0.04 1.64 1.72 1nwbA19 LEU 34 HB3 0.03 0.00 -0.07 -0.04 1.64 1.56 1nwbA19 LEU 34 HG -0.00 0.03 -0.12 -0.04 1.64 1.50 1nwbA19 LEU 34 HD13 0.04 -0.03 -0.17 -0.04 0.93 0.73 1nwbA19 LEU 34 HD23 0.10 0.05 -0.47 -0.04 0.89 0.53 1nwbA19 ARG 35 H -0.00 0.39 0.23 -0.55 8.46 8.52 1nwbA19 ARG 35 HA -0.06 0.22 0.76 -0.75 4.34 4.50 1nwbA19 ARG 35 HB2 -0.04 -0.02 -0.09 -0.04 1.90 1.71 1nwbA19 ARG 35 HB3 -0.04 0.06 0.05 -0.04 1.80 1.83 1nwbA19 ARG 35 HG2 -0.09 0.04 -0.32 -0.04 1.67 1.25 1nwbA19 ARG 35 HG3 -0.08 -0.08 -0.18 -0.04 1.67 1.29 1nwbA19 ARG 35 HD2 -0.05 0.03 -0.27 -0.04 3.22 2.89 1nwbA19 ARG 35 HD3 -0.05 -0.03 -0.21 -0.04 3.22 2.89 1nwbA19 ILE 36 H -0.16 0.27 0.24 -0.55 8.25 8.05 1nwbA19 ILE 36 HA -0.16 0.22 0.66 -0.75 4.18 4.14 1nwbA19 ILE 36 HB -0.38 -0.11 0.27 -0.04 1.89 1.63 1nwbA19 ILE 36 HG12 -0.12 0.17 -0.05 -0.04 1.49 1.44 1nwbA19 ILE 36 HG13 -0.19 -0.01 -0.08 -0.04 1.21 0.88 1nwbA19 ILE 36 HG23 -1.39 -0.01 -0.20 -0.04 0.93 -0.71 1nwbA19 ILE 36 HD13 0.05 0.01 -0.22 -0.04 0.88 0.67 1nwbA19 ARG 37 H -0.05 0.40 0.09 -0.55 8.46 8.34 1nwbA19 ARG 37 HA -0.08 0.05 1.00 -0.75 4.34 4.56 1nwbA19 ARG 37 HB2 -0.05 -0.00 -0.16 -0.04 1.90 1.64 1nwbA19 ARG 37 HB3 -0.04 0.05 0.05 -0.04 1.80 1.82 1nwbA19 ARG 37 HG2 -0.06 0.14 -0.09 -0.04 1.67 1.62 1nwbA19 ARG 37 HG3 -0.05 -0.09 0.06 -0.04 1.67 1.54 1nwbA19 ARG 37 HD2 -0.04 -0.06 -0.06 -0.04 3.22 3.02 1nwbA19 ARG 37 HD3 -0.05 0.02 -0.06 -0.04 3.22 3.09 1nwbA19 VAL 38 H -0.06 0.03 0.04 -0.55 8.24 7.71 1nwbA19 VAL 38 HA 0.12 0.06 0.23 -0.75 4.13 3.78 1nwbA19 VAL 38 HB -0.22 -0.04 0.05 -0.04 2.12 1.87 1nwbA19 VAL 38 HG13 -0.47 0.07 -0.09 -0.04 0.97 0.45 1nwbA19 VAL 38 HG23 -0.26 -0.01 -0.01 -0.04 0.95 0.62 1nwbA19 VAL 39 H -0.05 0.40 -0.10 -0.55 8.24 7.94 1nwbA19 VAL 39 HA -0.08 0.19 0.91 -0.75 4.13 4.40 1nwbA19 VAL 39 HB -0.13 0.20 0.32 -0.04 2.12 2.47 1nwbA19 VAL 39 HG13 -0.11 -0.03 0.00 -0.04 0.97 0.78 1nwbA19 VAL 39 HG23 -0.09 0.02 -0.01 -0.04 0.95 0.83 1nwbA19 PRO 40 HA 0.00 -0.16 0.60 -0.51 4.44 4.37 1nwbA19 PRO 40 HB2 -0.01 0.03 0.19 -0.04 2.28 2.45 1nwbA19 PRO 40 HB3 -0.04 0.03 0.10 -0.04 2.02 2.07 1nwbA19 PRO 40 HG2 -0.06 0.03 0.07 -0.04 2.03 2.02 1nwbA19 PRO 40 HG3 -0.12 0.03 0.00 -0.04 2.03 1.90 1nwbA19 PRO 40 HD2 -0.08 0.12 0.03 -0.04 3.68 3.72 1nwbA19 PRO 40 HD3 -0.12 0.14 -0.53 -0.04 3.65 3.09 1nwbA19 GLY 41 H -0.00 0.50 0.34 -0.55 8.43 8.72 1nwbA19 GLY 41 HA2 0.01 0.09 0.55 -0.51 4.01 4.15 1nwbA19 GLY 41 HA3 -0.01 0.03 0.23 -0.51 4.01 3.76 1nwbA19 GLY 42 H 0.01 0.16 0.12 -0.55 8.43 8.18 1nwbA19 GLY 42 HA2 0.01 0.05 0.36 -0.51 4.01 3.93 1nwbA19 GLY 42 HA3 0.02 0.12 0.89 -0.51 4.01 4.54 1nwbA19 CYS 43 H 0.01 0.14 0.18 -0.55 8.50 8.29 1nwbA19 CYS 43 HA 0.01 0.13 0.43 -0.75 4.58 4.40 1nwbA19 CYS 43 HB2 0.00 -0.05 0.17 -0.04 2.97 3.05 1nwbA19 CYS 43 HB3 -0.00 0.06 0.01 -0.04 2.97 2.99 1nwbA19 SER 44 H 0.02 -0.12 -0.12 -0.55 8.46 7.70 1nwbA19 SER 44 HA 0.01 0.23 0.89 -0.75 4.49 4.87 1nwbA19 SER 44 HB2 0.01 -0.10 0.06 -0.04 3.95 3.88 1nwbA19 SER 44 HB3 0.04 0.03 0.11 -0.04 3.93 4.07 1nwbA19 GLY 45 H 0.04 -0.13 0.02 -0.55 8.43 7.81 1nwbA19 GLY 45 HA2 0.03 0.32 0.45 -0.51 4.01 4.31 1nwbA19 GLY 45 HA3 0.07 -0.08 0.21 -0.51 4.01 3.70 1nwbA19 PHE 46 H 0.11 0.00 0.15 -0.55 8.34 8.05 1nwbA19 PHE 46 HA 0.06 -0.05 0.36 -0.75 4.62 4.24 1nwbA19 PHE 46 HB2 0.03 0.16 -0.40 -0.04 3.15 2.90 1nwbA19 PHE 46 HB3 0.00 0.02 0.36 -0.04 3.06 3.40 1nwbA19 PHE 46 HD2 0.07 -0.02 -0.03 -0.04 7.28 7.26 1nwbA19 PHE 46 HE2 0.05 0.00 0.01 -0.04 7.38 7.41 1nwbA19 PHE 46 HZ -0.09 -0.01 0.02 -0.04 7.32 7.20 1nwbA19 GLN 47 H 0.13 0.73 -0.07 -0.55 8.47 8.71 1nwbA19 GLN 47 HA -0.32 0.04 0.31 -0.75 4.36 3.64 1nwbA19 GLN 47 HB2 -0.13 -0.08 -0.14 -0.04 2.15 1.76 1nwbA19 GLN 47 HB3 -0.03 -0.05 0.01 -0.04 2.02 1.91 1nwbA19 GLN 47 HG2 0.10 0.29 -0.05 -0.04 2.40 2.69 1nwbA19 GLN 47 HG3 0.05 0.26 -0.02 -0.04 2.39 2.64 1nwbA19 GLN 47 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1nwbA19 GLN 47 HE22 -0.17 -0.02 -0.06 -0.04 7.69 7.41 1nwbA19 TYR 48 H -0.89 0.13 0.06 -0.55 8.29 7.04 1nwbA19 TYR 48 HA -0.13 0.20 0.94 -0.75 4.56 4.81 1nwbA19 TYR 48 HB2 -0.01 0.01 -0.19 -0.04 3.06 2.83 1nwbA19 TYR 48 HB3 -0.05 -0.02 -0.69 -0.04 2.98 2.17 1nwbA19 TYR 48 HD2 0.07 0.02 -0.16 -0.04 7.15 7.04 1nwbA19 TYR 48 HE2 0.22 0.05 -0.15 -0.04 6.85 6.93 1nwbA19 ALA 49 H -0.15 0.21 0.13 -0.55 8.40 8.04 1nwbA19 ALA 49 HA -0.11 0.05 0.60 -0.75 4.34 4.12 1nwbA19 ALA 49 HB3 -0.39 0.02 0.05 -0.04 1.41 1.04 1nwbA19 MET 50 H 0.59 0.09 0.12 -0.55 8.47 8.72 1nwbA19 MET 50 HA 0.14 0.28 0.82 -0.75 4.52 5.00 1nwbA19 MET 50 HB2 0.24 -0.03 0.02 -0.04 2.15 2.33 1nwbA19 MET 50 HB3 0.03 0.02 -0.12 -0.04 2.03 1.92 1nwbA19 MET 50 HG2 0.08 -0.02 -0.12 -0.04 2.63 2.53 1nwbA19 MET 50 HG3 0.25 0.03 -0.24 -0.04 2.56 2.57 1nwbA19 MET 50 HE3 0.12 -0.01 -0.15 -0.04 2.10 2.02 1nwbA19 GLY 51 H 0.04 0.17 0.09 -0.55 8.43 8.19 1nwbA19 GLY 51 HA2 -0.02 0.02 0.39 -0.51 4.01 3.89 1nwbA19 GLY 51 HA3 -0.09 0.11 0.32 -0.51 4.01 3.83 1nwbA19 PHE 52 H -0.18 0.14 0.10 -0.55 8.34 7.85 1nwbA19 PHE 52 HA 0.00 0.25 0.57 -0.75 4.62 4.69 1nwbA19 PHE 52 HB2 0.00 0.08 0.01 -0.04 3.15 3.20 1nwbA19 PHE 52 HB3 -0.00 -0.06 0.02 -0.04 3.06 2.98 1nwbA19 PHE 52 HD2 0.00 0.02 -0.09 -0.04 7.28 7.17 1nwbA19 PHE 52 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 1nwbA19 PHE 52 HZ 0.01 0.02 -0.00 -0.04 7.32 7.31 1nwbA19 ASP 53 H 0.08 0.35 0.28 -0.55 8.40 8.57 1nwbA19 ASP 53 HA -0.02 0.19 0.80 -0.75 4.63 4.84 1nwbA19 ASP 53 HB2 -0.01 0.05 0.11 -0.04 2.71 2.82 1nwbA19 ASP 53 HB3 0.01 0.09 0.03 -0.04 2.70 2.80 1nwbA19 ASP 54 H 0.02 0.10 0.15 -0.55 8.40 8.13 1nwbA19 ASP 54 HA 0.07 0.09 0.38 -0.75 4.63 4.41 1nwbA19 ASP 54 HB2 0.02 -0.05 0.16 -0.04 2.71 2.80 1nwbA19 ASP 54 HB3 0.02 0.03 -0.06 -0.04 2.70 2.64 1nwbA19 THR 55 H 0.02 0.15 -0.07 -0.55 8.28 7.83 1nwbA19 THR 55 HA 0.02 0.15 0.39 -0.75 4.39 4.20 1nwbA19 THR 55 HB 0.01 0.14 -0.29 -0.04 4.32 4.14 1nwbA19 THR 55 HG23 0.00 0.06 -0.19 -0.04 1.22 1.04 1nwbA19 VAL 56 H 0.00 0.14 0.10 -0.55 8.24 7.93 1nwbA19 VAL 56 HA -0.01 0.07 0.51 -0.75 4.13 3.94 1nwbA19 VAL 56 HB 0.00 0.01 0.06 -0.04 2.12 2.15 1nwbA19 VAL 56 HG13 -0.01 0.08 -0.13 -0.04 0.97 0.86 1nwbA19 VAL 56 HG23 -0.02 0.00 -0.04 -0.04 0.95 0.85 1nwbA19 GLU 57 H -0.05 0.05 0.09 -0.55 8.60 8.14 1nwbA19 GLU 57 HA -0.03 0.21 0.52 -0.75 4.29 4.24 1nwbA19 GLU 57 HB2 -0.08 -0.10 -0.14 -0.04 2.09 1.74 1nwbA19 GLU 57 HB3 -0.05 0.02 0.05 -0.04 1.99 1.97 1nwbA19 GLU 57 HG2 -0.04 0.09 -0.07 -0.04 2.34 2.29 1nwbA19 GLU 57 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.23 1nwbA19 GLU 58 H -0.04 0.18 0.06 -0.55 8.60 8.26 1nwbA19 GLU 58 HA -0.04 0.19 0.56 -0.75 4.29 4.25 1nwbA19 GLU 58 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.11 1nwbA19 GLU 58 HB3 -0.03 0.03 0.12 -0.04 1.99 2.06 1nwbA19 GLU 58 HG2 -0.02 0.01 0.05 -0.04 2.34 2.33 1nwbA19 GLU 58 HG3 -0.02 0.03 0.04 -0.04 2.34 2.34 1nwbA19 GLY 59 H -0.09 -0.05 -0.90 -0.55 8.43 6.85 1nwbA19 GLY 59 HA2 -0.12 0.13 0.31 -0.51 4.01 3.82 1nwbA19 GLY 59 HA3 -0.12 0.06 0.35 -0.51 4.01 3.79 1nwbA19 ASP 60 H -0.13 0.29 0.03 -0.55 8.40 8.05 1nwbA19 ASP 60 HA -0.29 0.27 1.00 -0.75 4.63 4.85 1nwbA19 ASP 60 HB2 -0.11 -0.18 -0.01 -0.04 2.71 2.36 1nwbA19 ASP 60 HB3 -0.12 0.08 -0.15 -0.04 2.70 2.46 1nwbA19 HIS 61 H -0.47 0.27 0.16 -0.55 8.41 7.83 1nwbA19 HIS 61 HA -0.32 0.17 0.46 -0.75 4.63 4.18 1nwbA19 HIS 61 HB2 -1.45 -0.10 0.25 -0.04 3.26 1.93 1nwbA19 HIS 61 HB3 -2.23 0.03 0.05 -0.04 3.20 1.01 1nwbA19 HIS 61 HD2 -0.38 0.08 -0.04 -0.04 6.97 6.59 1nwbA19 HIS 61 HE1 -0.05 0.02 -0.08 -0.04 7.75 7.60 1nwbA19 VAL 62 H -0.03 0.32 0.38 -0.55 8.24 8.36 1nwbA19 VAL 62 HA 0.06 0.11 0.56 -0.75 4.13 4.11 1nwbA19 VAL 62 HB 0.01 0.06 0.22 -0.04 2.12 2.36 1nwbA19 VAL 62 HG13 0.07 -0.00 0.05 -0.04 0.97 1.05 1nwbA19 VAL 62 HG23 0.04 -0.02 -0.04 -0.04 0.95 0.90 1nwbA19 PHE 63 H 0.30 0.71 0.40 -0.55 8.34 9.21 1nwbA19 PHE 63 HA 0.14 0.14 0.99 -0.75 4.62 5.14 1nwbA19 PHE 63 HB2 0.45 0.12 -0.03 -0.04 3.15 3.65 1nwbA19 PHE 63 HB3 0.35 -0.11 -0.05 -0.04 3.06 3.22 1nwbA19 PHE 63 HD2 0.18 -0.01 -0.08 -0.04 7.28 7.33 1nwbA19 PHE 63 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 1nwbA19 PHE 63 HZ -0.07 -0.09 0.06 -0.04 7.32 7.18 1nwbA19 GLU 64 H -0.20 0.15 0.17 -0.55 8.60 8.18 1nwbA19 GLU 64 HA 0.07 0.16 0.77 -0.75 4.29 4.52 1nwbA19 GLU 64 HB2 -0.15 -0.02 0.17 -0.04 2.09 2.05 1nwbA19 GLU 64 HB3 -0.04 0.04 0.09 -0.04 1.99 2.04 1nwbA19 GLU 64 HG2 0.01 0.02 -0.01 -0.04 2.34 2.33 1nwbA19 GLU 64 HG3 -0.01 -0.01 -0.00 -0.04 2.34 2.28 1nwbA19 TYR 65 H 0.17 0.52 0.36 -0.55 8.29 8.79 1nwbA19 TYR 65 HA 0.00 0.22 0.89 -0.75 4.56 4.92 1nwbA19 TYR 65 HB2 0.08 0.18 -0.07 -0.04 3.06 3.21 1nwbA19 TYR 65 HB3 0.05 -0.09 0.03 -0.04 2.98 2.93 1nwbA19 TYR 65 HD2 0.15 -0.02 -0.08 -0.04 7.15 7.15 1nwbA19 TYR 65 HE2 0.32 0.03 -0.06 -0.04 6.85 7.10 1nwbA19 ASP 66 H 0.32 0.15 0.07 -0.55 8.40 8.39 1nwbA19 ASP 66 HA 0.06 0.09 0.42 -0.75 4.63 4.45 1nwbA19 ASP 66 HB2 0.12 -0.03 0.16 -0.04 2.71 2.92 1nwbA19 ASP 66 HB3 0.08 0.02 0.20 -0.04 2.70 2.96 1nwbA19 GLY 67 H 0.06 0.62 0.42 -0.55 8.43 8.98 1nwbA19 GLY 67 HA2 0.04 0.02 0.34 -0.51 4.01 3.89 1nwbA19 GLY 67 HA3 0.03 0.06 0.46 -0.51 4.01 4.05 1nwbA19 VAL 68 H 0.11 0.14 -0.23 -0.55 8.24 7.71 1nwbA19 VAL 68 HA 0.05 0.21 0.58 -0.75 4.13 4.21 1nwbA19 VAL 68 HB 0.07 -0.16 -0.25 -0.04 2.12 1.74 1nwbA19 VAL 68 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.84 1nwbA19 VAL 68 HG23 0.02 0.07 -0.43 -0.04 0.95 0.57 1nwbA19 LYS 69 H 0.07 0.46 0.09 -0.55 8.42 8.48 1nwbA19 LYS 69 HA 0.16 0.27 1.07 -0.75 4.32 5.07 1nwbA19 LYS 69 HB2 0.06 -0.04 -0.10 -0.04 1.87 1.75 1nwbA19 LYS 69 HB3 0.06 -0.04 -0.03 -0.04 1.79 1.74 1nwbA19 LYS 69 HG2 0.10 0.07 -0.05 -0.04 1.46 1.54 1nwbA19 LYS 69 HG3 0.07 -0.01 -0.09 -0.04 1.46 1.39 1nwbA19 LYS 69 HD2 0.04 -0.01 -0.09 -0.04 1.69 1.59 1nwbA19 LYS 69 HD3 0.04 -0.04 -0.09 -0.04 1.68 1.55 1nwbA19 LYS 69 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 1nwbA19 LYS 69 HE3 0.04 0.02 -0.08 -0.04 2.99 2.92 1nwbA19 VAL 70 H 0.34 0.56 0.25 -0.55 8.24 8.85 1nwbA19 VAL 70 HA 0.10 0.11 0.96 -0.75 4.13 4.55 1nwbA19 VAL 70 HB 0.68 0.02 0.02 -0.04 2.12 2.80 1nwbA19 VAL 70 HG13 0.24 0.01 -0.06 -0.04 0.97 1.12 1nwbA19 VAL 70 HG23 -0.31 -0.02 -0.18 -0.04 0.95 0.40 1nwbA19 VAL 71 H 0.03 0.74 0.35 -0.55 8.24 8.80 1nwbA19 VAL 71 HA -0.13 0.54 0.78 -0.75 4.13 4.56 1nwbA19 VAL 71 HB -0.13 -0.15 -0.12 -0.04 2.12 1.68 1nwbA19 VAL 71 HG13 -0.00 -0.01 -0.57 -0.04 0.97 0.34 1nwbA19 VAL 71 HG23 -0.05 0.03 -0.35 -0.04 0.95 0.54 1nwbA19 ILE 72 H -0.35 0.22 0.22 -0.55 8.25 7.79 1nwbA19 ILE 72 HA -0.22 -0.10 0.90 -0.75 4.18 4.01 1nwbA19 ILE 72 HB -0.19 0.01 0.00 -0.04 1.89 1.67 1nwbA19 ILE 72 HG12 -0.37 0.17 -0.12 -0.04 1.49 1.13 1nwbA19 ILE 72 HG13 -0.33 -0.04 -0.57 -0.04 1.21 0.23 1nwbA19 ILE 72 HG23 -0.22 -0.01 -0.07 -0.04 0.93 0.59 1nwbA19 ILE 72 HD13 -1.78 0.01 -0.13 -0.04 0.88 -1.07 1nwbA19 ASP 73 H -0.15 0.49 0.27 -0.55 8.40 8.46 1nwbA19 ASP 73 HA -0.12 0.13 0.47 -0.75 4.63 4.35 1nwbA19 ASP 73 HB2 -0.05 0.33 0.32 -0.04 2.71 3.26 1nwbA19 ASP 73 HB3 0.05 -0.39 0.10 -0.04 2.70 2.41 1nwbA19 PRO 74 HA -0.11 0.15 0.58 -0.51 4.44 4.55 1nwbA19 PRO 74 HB2 -0.49 0.05 0.05 -0.04 2.28 1.85 1nwbA19 PRO 74 HB3 -0.31 0.09 0.15 -0.04 2.02 1.90 1nwbA19 PRO 74 HG2 -0.74 0.04 0.10 -0.04 2.03 1.38 1nwbA19 PRO 74 HG3 -0.32 0.16 0.15 -0.04 2.03 1.98 1nwbA19 PRO 74 HD2 -0.09 0.04 0.28 -0.04 3.68 3.86 1nwbA19 PRO 74 HD3 -0.18 0.19 0.31 -0.04 3.65 3.93 1nwbA19 PHE 75 H -0.05 0.06 -0.11 -0.55 8.34 7.69 1nwbA19 PHE 75 HA 0.01 0.22 0.65 -0.75 4.62 4.75 1nwbA19 PHE 75 HB2 -0.07 -0.05 0.05 -0.04 3.15 3.04 1nwbA19 PHE 75 HB3 -0.05 0.07 0.03 -0.04 3.06 3.07 1nwbA19 PHE 75 HD2 -0.03 0.00 0.04 -0.04 7.28 7.24 1nwbA19 PHE 75 HE2 -0.03 0.02 0.00 -0.04 7.38 7.33 1nwbA19 PHE 75 HZ -0.03 0.02 -0.00 -0.04 7.32 7.27 1nwbA19 SER 76 H 0.06 -0.01 -0.26 -0.55 8.46 7.71 1nwbA19 SER 76 HA 0.04 0.22 0.61 -0.75 4.49 4.60 1nwbA19 SER 76 HB2 -0.03 0.04 -0.04 -0.04 3.95 3.88 1nwbA19 SER 76 HB3 -0.06 -0.13 0.04 -0.04 3.93 3.74 1nwbA19 MET 77 H 0.05 0.16 -0.40 -0.55 8.47 7.73 1nwbA19 MET 77 HA 0.10 0.04 0.27 -0.75 4.52 4.18 1nwbA19 MET 77 HB2 0.08 0.08 0.17 -0.04 2.15 2.45 1nwbA19 MET 77 HB3 0.10 0.06 -0.03 -0.04 2.03 2.12 1nwbA19 MET 77 HG2 0.27 -0.01 -0.02 -0.04 2.63 2.83 1nwbA19 MET 77 HG3 0.20 -0.02 -0.01 -0.04 2.56 2.69 1nwbA19 MET 77 HE3 -0.04 0.00 0.05 -0.04 2.10 2.07 1nwbA19 PRO 78 HA 0.08 0.06 0.46 -0.51 4.44 4.53 1nwbA19 PRO 78 HB2 0.09 0.04 0.05 -0.04 2.28 2.42 1nwbA19 PRO 78 HB3 0.06 -0.00 0.08 -0.04 2.02 2.12 1nwbA19 PRO 78 HG2 0.16 0.14 -0.02 -0.04 2.03 2.27 1nwbA19 PRO 78 HG3 0.07 0.06 0.07 -0.04 2.03 2.18 1nwbA19 PRO 78 HD2 0.14 -0.00 -1.08 -0.04 3.68 2.69 1nwbA19 PRO 78 HD3 0.06 0.26 -0.07 -0.04 3.65 3.86 1nwbA19 TYR 79 H 0.25 0.34 -1.14 -0.55 8.29 7.19 1nwbA19 TYR 79 HA 0.05 0.16 0.77 -0.75 4.56 4.79 1nwbA19 TYR 79 HB2 0.05 -0.06 0.06 -0.04 3.06 3.07 1nwbA19 TYR 79 HB3 0.09 -0.02 -0.02 -0.04 2.98 2.99 1nwbA19 TYR 79 HD2 -0.18 0.04 -0.03 -0.04 7.15 6.94 1nwbA19 TYR 79 HE2 -0.60 -0.02 0.00 -0.04 6.85 6.20 1nwbA19 VAL 80 H 0.19 0.34 -0.23 -0.55 8.24 7.99 1nwbA19 VAL 80 HA 0.19 0.10 0.38 -0.75 4.13 4.05 1nwbA19 VAL 80 HB 0.39 -0.09 0.04 -0.04 2.12 2.42 1nwbA19 VAL 80 HG13 0.42 0.00 -0.16 -0.04 0.97 1.19 1nwbA19 VAL 80 HG23 0.37 0.02 -0.13 -0.04 0.95 1.16 1nwbA19 ASN 81 H 0.10 0.12 -0.05 -0.55 8.53 8.15 1nwbA19 ASN 81 HA 0.05 0.08 0.42 -0.75 4.76 4.56 1nwbA19 ASN 81 HB2 0.02 -0.01 0.01 -0.04 2.88 2.86 1nwbA19 ASN 81 HB3 0.04 0.02 0.12 -0.04 2.79 2.93 1nwbA19 ASN 81 HD21 0.01 -0.01 -0.12 -0.04 7.03 6.87 1nwbA19 ASN 81 HD22 0.02 0.03 -0.05 -0.04 7.74 7.70 1nwbA19 GLY 82 H -0.02 0.32 0.25 -0.55 8.43 8.43 1nwbA19 GLY 82 HA2 -0.05 -0.09 -0.05 -0.51 4.01 3.31 1nwbA19 GLY 82 HA3 -0.03 -0.06 0.21 -0.51 4.01 3.62 1nwbA19 ALA 83 H 0.11 0.73 -0.76 -0.55 8.40 7.93 1nwbA19 ALA 83 HA 0.03 0.09 0.48 -0.75 4.34 4.19 1nwbA19 ALA 83 HB3 0.13 -0.08 -0.15 -0.04 1.41 1.27 1nwbA19 GLU 84 H 0.03 0.45 0.25 -0.55 8.60 8.78 1nwbA19 GLU 84 HA -0.09 0.42 1.00 -0.75 4.29 4.87 1nwbA19 GLU 84 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 1nwbA19 GLU 84 HB3 0.01 0.00 0.19 -0.04 1.99 2.15 1nwbA19 GLU 84 HG2 -0.00 -0.12 -0.19 -0.04 2.34 1.99 1nwbA19 GLU 84 HG3 -0.03 0.01 -0.10 -0.04 2.34 2.17 1nwbA19 LEU 85 H -0.08 0.44 0.36 -0.55 8.37 8.54 1nwbA19 LEU 85 HA 0.10 0.17 1.15 -0.75 4.35 5.01 1nwbA19 LEU 85 HB2 0.36 0.05 -0.04 -0.04 1.64 1.97 1nwbA19 LEU 85 HB3 0.06 0.08 0.13 -0.04 1.64 1.87 1nwbA19 LEU 85 HG 0.23 -0.17 -0.02 -0.04 1.64 1.65 1nwbA19 LEU 85 HD13 0.30 0.01 -0.26 -0.04 0.93 0.93 1nwbA19 LEU 85 HD23 0.59 0.02 -0.09 -0.04 0.89 1.36 1nwbA19 ASP 86 H 0.06 0.57 0.28 -0.55 8.40 8.76 1nwbA19 ASP 86 HA 0.08 -0.04 0.93 -0.75 4.63 4.84 1nwbA19 ASP 86 HB2 0.03 0.01 0.07 -0.04 2.71 2.78 1nwbA19 ASP 86 HB3 0.03 0.02 0.18 -0.04 2.70 2.89 1nwbA19 TYR 87 H 0.21 0.08 0.09 -0.55 8.29 8.13 1nwbA19 TYR 87 HA 0.04 0.10 0.76 -0.75 4.56 4.72 1nwbA19 TYR 87 HB2 0.11 -0.01 0.04 -0.04 3.06 3.16 1nwbA19 TYR 87 HB3 0.05 -0.09 0.07 -0.04 2.98 2.97 1nwbA19 TYR 87 HD2 0.12 -0.01 -0.27 -0.04 7.15 6.95 1nwbA19 TYR 87 HE2 0.19 -0.06 -0.08 -0.04 6.85 6.85 1nwbA19 VAL 88 H -0.19 0.79 0.42 -0.55 8.24 8.71 1nwbA19 VAL 88 HA 0.01 0.03 0.46 -0.75 4.13 3.88 1nwbA19 VAL 88 HB -0.18 -0.08 0.24 -0.04 2.12 2.06 1nwbA19 VAL 88 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.76 1nwbA19 VAL 88 HG23 -0.05 0.02 0.00 -0.04 0.95 0.88 1nwbA19 VAL 89 H 0.03 0.19 0.18 -0.55 8.24 8.09 1nwbA19 VAL 89 HA 0.07 0.26 1.12 -0.75 4.13 4.83 1nwbA19 VAL 89 HB 0.06 -0.06 0.15 -0.04 2.12 2.22 1nwbA19 VAL 89 HG13 0.07 0.03 -0.01 -0.04 0.97 1.02 1nwbA19 VAL 89 HG23 0.17 0.02 -0.24 -0.04 0.95 0.86 1nwbA19 ASP 90 H 0.04 0.48 0.01 -0.55 8.40 8.39 1nwbA19 ASP 90 HA 0.05 0.16 0.46 -0.75 4.63 4.55 1nwbA19 ASP 90 HB2 0.02 -0.06 -0.22 -0.04 2.71 2.41 1nwbA19 ASP 90 HB3 0.07 -0.12 0.12 -0.04 2.70 2.72 1nwbA19 PHE 91 H 0.18 0.11 0.08 -0.55 8.34 8.16 1nwbA19 PHE 91 HA -0.00 0.07 0.31 -0.75 4.62 4.25 1nwbA19 PHE 91 HB2 -0.02 -0.00 -0.12 -0.04 3.15 2.97 1nwbA19 PHE 91 HB3 -0.01 0.02 -0.03 -0.04 3.06 3.00 1nwbA19 PHE 91 HD2 -0.00 0.01 0.04 -0.04 7.28 7.29 1nwbA19 PHE 91 HE2 0.00 0.03 0.01 -0.04 7.38 7.39 1nwbA19 PHE 91 HZ 0.00 0.02 0.01 -0.04 7.32 7.32 1nwbA19 MET 92 H -0.17 0.09 0.13 -0.55 8.47 7.96 1nwbA19 MET 92 HA -0.10 0.21 0.73 -0.75 4.52 4.61 1nwbA19 MET 92 HB2 -0.41 -0.07 0.14 -0.04 2.15 1.78 1nwbA19 MET 92 HB3 -0.06 0.03 0.21 -0.04 2.03 2.16 1nwbA19 MET 92 HG2 -0.10 0.05 0.09 -0.04 2.63 2.62 1nwbA19 MET 92 HG3 -0.24 0.00 -0.01 -0.04 2.56 2.27 1nwbA19 MET 92 HE3 -0.14 0.00 -0.00 -0.04 2.10 1.92 1nwbA19 GLY 93 H 0.10 0.53 -0.50 -0.55 8.43 8.01 1nwbA19 GLY 93 HA2 0.09 0.09 0.46 -0.51 4.01 4.14 1nwbA19 GLY 93 HA3 0.08 -0.05 0.38 -0.51 4.01 3.91 1nwbA19 GLY 94 H -0.07 0.27 0.15 -0.55 8.43 8.23 1nwbA19 GLY 94 HA2 -0.07 -0.19 0.19 -0.51 4.01 3.44 1nwbA19 GLY 94 HA3 -0.11 0.42 0.55 -0.51 4.01 4.35 1nwbA19 GLY 95 H -0.37 0.38 0.01 -0.55 8.43 7.90 1nwbA19 GLY 95 HA2 -0.56 0.16 0.90 -0.51 4.01 3.99 1nwbA19 GLY 95 HA3 -0.27 0.02 0.24 -0.51 4.01 3.49 1nwbA19 PHE 96 H -0.60 0.17 0.09 -0.55 8.34 7.45 1nwbA19 PHE 96 HA -0.31 0.05 0.61 -0.75 4.62 4.22 1nwbA19 PHE 96 HB2 -0.08 0.01 0.01 -0.04 3.15 3.04 1nwbA19 PHE 96 HB3 -0.07 0.15 -0.13 -0.04 3.06 2.97 1nwbA19 PHE 96 HD2 -0.05 0.03 0.01 -0.04 7.28 7.22 1nwbA19 PHE 96 HE2 0.09 -0.01 0.02 -0.04 7.38 7.43 1nwbA19 PHE 96 HZ 0.04 0.04 -0.01 -0.04 7.32 7.35 1nwbA19 THR 97 H 0.01 0.30 0.18 -0.55 8.28 8.22 1nwbA19 THR 97 HA 0.01 0.14 0.89 -0.75 4.39 4.68 1nwbA19 THR 97 HB -0.01 0.27 0.22 -0.04 4.32 4.75 1nwbA19 THR 97 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.06 1nwbA19 ILE 98 H 0.01 0.28 0.15 -0.55 8.25 8.15 1nwbA19 ILE 98 HA 0.05 0.12 1.18 -0.75 4.18 4.77 1nwbA19 ILE 98 HB -0.16 -0.12 -0.08 -0.04 1.89 1.49 1nwbA19 ILE 98 HG12 0.13 -0.08 0.02 -0.04 1.49 1.52 1nwbA19 ILE 98 HG13 0.06 -0.03 -0.11 -0.04 1.21 1.09 1nwbA19 ILE 98 HG23 0.08 0.01 -0.02 -0.04 0.93 0.97 1nwbA19 ILE 98 HD13 0.15 0.01 -0.33 -0.04 0.88 0.67 1nwbA19 ARG 99 H 0.04 0.62 0.28 -0.55 8.46 8.85 1nwbA19 ARG 99 HA 0.02 0.20 1.08 -0.75 4.34 4.89 1nwbA19 ARG 99 HB2 0.01 -0.06 0.11 -0.04 1.90 1.92 1nwbA19 ARG 99 HB3 0.01 0.01 0.00 -0.04 1.80 1.78 1nwbA19 ARG 99 HG2 -0.00 0.07 -0.10 -0.04 1.67 1.60 1nwbA19 ARG 99 HG3 0.00 -0.05 -0.06 -0.04 1.67 1.52 1nwbA19 ARG 99 HD2 -0.00 -0.03 -0.05 -0.04 3.22 3.10 1nwbA19 ARG 99 HD3 -0.01 0.07 -0.01 -0.04 3.22 3.23 1nwbA19 ASN 100 H 0.04 0.24 0.14 -0.55 8.53 8.41 1nwbA19 ASN 100 HA 0.05 0.16 1.01 -0.75 4.76 5.22 1nwbA19 ASN 100 HB2 0.07 0.08 -0.04 -0.04 2.88 2.95 1nwbA19 ASN 100 HB3 0.12 0.00 -0.04 -0.04 2.79 2.83 1nwbA19 ASN 100 HD21 0.05 0.05 -0.16 -0.04 7.03 6.93 1nwbA19 ASN 100 HD22 0.05 -0.01 -0.02 -0.04 7.74 7.72 1nwbA19 PRO 101 HA 0.00 0.14 0.33 -0.51 4.44 4.40 1nwbA19 PRO 101 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 1nwbA19 PRO 101 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 1nwbA19 PRO 101 HG2 0.01 0.07 0.03 -0.04 2.03 2.10 1nwbA19 PRO 101 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1nwbA19 PRO 101 HD2 0.03 0.15 0.12 -0.04 3.68 3.94 1nwbA19 PRO 101 HD3 0.02 0.15 0.24 -0.04 3.65 4.03