============================================================================= 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 -5.423 4.292 1.640 -99.200 -91.000 PHE 10 1.000 -1.764 6.857 -3.089 -99.200 -91.000 PHE 46 1.000 10.471 15.296 -2.787 -99.200 -91.000 TYR 48 0.840 5.132 10.102 -0.794 -99.200 -91.000 PHE 52 1.000 8.017 -7.082 3.133 -99.200 -91.000 HIS 61 0.900 -7.314 7.681 7.032 -99.200 -91.000 PHE 63 1.000 -8.838 2.916 0.663 -99.200 -91.000 TYR 65 0.840 -5.513 -1.477 -3.693 -99.200 -91.000 PHE 75 1.000 2.350 15.411 10.611 -99.200 -91.000 TYR 79 0.840 2.975 16.447 3.315 -99.200 -91.000 TYR 87 0.840 7.855 -0.334 -5.311 -99.200 -91.000 PHE 91 1.000 20.528 -3.561 -9.386 -99.200 -91.000 PHE 96 1.000 10.914 2.907 -3.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwbA15 MET 1 H 0.00 0.00 0.08 -0.55 8.47 8.01 1nwbA15 MET 1 HA 0.00 -0.11 0.18 -0.75 4.52 3.84 1nwbA15 MET 1 HB2 0.01 0.01 -0.00 -0.04 2.15 2.12 1nwbA15 MET 1 HB3 0.01 -0.02 -0.03 -0.04 2.03 1.94 1nwbA15 MET 1 HG2 0.01 -0.02 0.02 -0.04 2.63 2.59 1nwbA15 MET 1 HG3 0.01 -0.02 0.05 -0.04 2.56 2.55 1nwbA15 MET 1 HE3 0.00 -0.01 0.01 -0.04 2.10 2.07 1nwbA15 GLN 2 H 0.01 0.02 0.05 -0.55 8.47 8.00 1nwbA15 GLN 2 HA 0.00 0.06 0.32 -0.75 4.36 3.99 1nwbA15 GLN 2 HB2 0.01 -0.03 0.14 -0.04 2.15 2.23 1nwbA15 GLN 2 HB3 0.01 0.06 0.16 -0.04 2.02 2.20 1nwbA15 GLN 2 HG2 0.00 0.03 0.10 -0.04 2.40 2.49 1nwbA15 GLN 2 HG3 0.00 0.00 0.06 -0.04 2.39 2.41 1nwbA15 GLN 2 HE21 0.00 0.00 0.03 -0.04 6.97 6.96 1nwbA15 GLN 2 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1nwbA15 GLU 3 H 0.01 0.03 0.12 -0.55 8.60 8.21 1nwbA15 GLU 3 HA 0.00 0.13 0.46 -0.75 4.29 4.13 1nwbA15 GLU 3 HB2 0.01 -0.05 0.10 -0.04 2.09 2.11 1nwbA15 GLU 3 HB3 0.01 0.11 -0.02 -0.04 1.99 2.04 1nwbA15 GLU 3 HG2 0.00 0.01 0.06 -0.04 2.34 2.37 1nwbA15 GLU 3 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 1nwbA15 GLN 4 H -0.01 0.10 0.12 -0.55 8.47 8.13 1nwbA15 GLN 4 HA 0.01 0.13 0.60 -0.75 4.36 4.35 1nwbA15 GLN 4 HB2 -0.02 0.04 0.06 -0.04 2.15 2.19 1nwbA15 GLN 4 HB3 -0.06 -0.03 -0.03 -0.04 2.02 1.86 1nwbA15 GLN 4 HG2 0.01 0.02 0.01 -0.04 2.40 2.40 1nwbA15 GLN 4 HG3 0.01 -0.00 0.03 -0.04 2.39 2.39 1nwbA15 GLN 4 HE21 -0.31 0.11 -0.23 -0.04 6.97 6.50 1nwbA15 GLN 4 HE22 -0.20 0.02 -0.12 -0.04 7.69 7.34 1nwbA15 ALA 5 H 0.06 0.13 0.12 -0.55 8.40 8.16 1nwbA15 ALA 5 HA 0.07 0.02 0.38 -0.75 4.34 4.06 1nwbA15 ALA 5 HB3 0.15 0.03 0.12 -0.04 1.41 1.67 1nwbA15 GLN 6 H 0.09 0.15 0.16 -0.55 8.47 8.32 1nwbA15 GLN 6 HA 0.07 0.16 0.81 -0.75 4.36 4.65 1nwbA15 GLN 6 HB2 0.05 0.05 0.16 -0.04 2.15 2.37 1nwbA15 GLN 6 HB3 0.09 0.10 0.32 -0.04 2.02 2.49 1nwbA15 GLN 6 HG2 0.07 -0.03 0.28 -0.04 2.40 2.68 1nwbA15 GLN 6 HG3 0.03 0.06 0.19 -0.04 2.39 2.63 1nwbA15 GLN 6 HE21 0.03 -0.01 0.09 -0.04 6.97 7.03 1nwbA15 GLN 6 HE22 0.01 -0.02 0.04 -0.04 7.69 7.67 1nwbA15 GLN 7 H 0.38 0.15 -0.49 -0.55 8.47 7.97 1nwbA15 GLN 7 HA 0.41 0.27 0.93 -0.75 4.36 5.22 1nwbA15 GLN 7 HB2 0.11 -0.10 -0.02 -0.04 2.15 2.10 1nwbA15 GLN 7 HB3 0.16 0.00 -0.01 -0.04 2.02 2.12 1nwbA15 GLN 7 HG2 -0.04 0.01 -0.02 -0.04 2.40 2.31 1nwbA15 GLN 7 HG3 -0.10 0.14 0.11 -0.04 2.39 2.49 1nwbA15 GLN 7 HE21 -0.01 0.08 -0.13 -0.04 6.97 6.87 1nwbA15 GLN 7 HE22 -0.05 -0.02 -0.01 -0.04 7.69 7.56 1nwbA15 PHE 8 H -0.62 0.23 -0.03 -0.55 8.34 7.37 1nwbA15 PHE 8 HA -0.32 0.17 0.87 -0.75 4.62 4.59 1nwbA15 PHE 8 HB2 -0.32 0.07 -0.06 -0.04 3.15 2.80 1nwbA15 PHE 8 HB3 -0.27 -0.03 -0.07 -0.04 3.06 2.65 1nwbA15 PHE 8 HD2 -0.19 0.01 -0.42 -0.04 7.28 6.64 1nwbA15 PHE 8 HE2 -0.03 0.15 -0.18 -0.04 7.38 7.28 1nwbA15 PHE 8 HZ 0.09 -0.06 -0.12 -0.04 7.32 7.19 1nwbA15 ILE 9 H 0.02 0.18 0.12 -0.55 8.25 8.02 1nwbA15 ILE 9 HA 0.10 0.13 0.72 -0.75 4.18 4.38 1nwbA15 ILE 9 HB 0.05 -0.01 0.21 -0.04 1.89 2.10 1nwbA15 ILE 9 HG12 0.03 -0.01 -0.01 -0.04 1.49 1.46 1nwbA15 ILE 9 HG13 0.04 0.03 0.02 -0.04 1.21 1.25 1nwbA15 ILE 9 HG23 0.07 -0.01 -0.03 -0.04 0.93 0.93 1nwbA15 ILE 9 HD13 0.10 0.02 -0.10 -0.04 0.88 0.85 1nwbA15 PHE 10 H 0.19 0.38 0.26 -0.55 8.34 8.61 1nwbA15 PHE 10 HA 0.03 -0.06 0.65 -0.75 4.62 4.48 1nwbA15 PHE 10 HB2 -0.03 0.09 -0.37 -0.04 3.15 2.79 1nwbA15 PHE 10 HB3 0.21 -0.04 -0.14 -0.04 3.06 3.05 1nwbA15 PHE 10 HD2 -0.09 -0.17 -0.01 -0.04 7.28 6.97 1nwbA15 PHE 10 HE2 -0.13 -0.10 -0.17 -0.04 7.38 6.94 1nwbA15 PHE 10 HZ -0.16 -0.11 -0.11 -0.04 7.32 6.89 1nwbA15 LYS 11 H -0.69 0.62 0.29 -0.55 8.42 8.09 1nwbA15 LYS 11 HA -0.05 0.18 1.01 -0.75 4.32 4.70 1nwbA15 LYS 11 HB2 -0.15 0.02 -0.09 -0.04 1.87 1.61 1nwbA15 LYS 11 HB3 -0.08 -0.03 -0.05 -0.04 1.79 1.58 1nwbA15 LYS 11 HG2 0.00 0.02 -0.05 -0.04 1.46 1.39 1nwbA15 LYS 11 HG3 0.01 0.07 -0.46 -0.04 1.46 1.03 1nwbA15 LYS 11 HD2 -0.02 -0.01 -0.14 -0.04 1.69 1.48 1nwbA15 LYS 11 HD3 0.01 0.03 -0.12 -0.04 1.68 1.56 1nwbA15 LYS 11 HE2 0.04 -0.04 -0.22 -0.04 2.99 2.73 1nwbA15 LYS 11 HE3 -0.02 0.00 -0.23 -0.04 2.99 2.70 1nwbA15 VAL 12 H 0.04 0.28 0.19 -0.55 8.24 8.21 1nwbA15 VAL 12 HA -0.19 0.03 1.06 -0.75 4.13 4.28 1nwbA15 VAL 12 HB -0.06 0.01 -0.12 -0.04 2.12 1.91 1nwbA15 VAL 12 HG13 -0.11 0.04 -0.04 -0.04 0.97 0.82 1nwbA15 VAL 12 HG23 -0.00 0.05 0.12 -0.04 0.95 1.08 1nwbA15 THR 13 H -0.02 0.30 0.19 -0.55 8.28 8.20 1nwbA15 THR 13 HA 0.02 0.15 0.42 -0.75 4.39 4.23 1nwbA15 THR 13 HB 0.02 -0.06 0.21 -0.04 4.32 4.45 1nwbA15 THR 13 HG23 0.01 0.05 -0.04 -0.04 1.22 1.19 1nwbA15 ASP 14 H 0.03 0.19 0.22 -0.55 8.40 8.29 1nwbA15 ASP 14 HA 0.05 0.18 0.55 -0.75 4.63 4.66 1nwbA15 ASP 14 HB2 0.03 -0.01 0.18 -0.04 2.71 2.87 1nwbA15 ASP 14 HB3 0.03 0.06 -0.03 -0.04 2.70 2.72 1nwbA15 LYS 15 H 0.02 0.02 -0.06 -0.55 8.42 7.85 1nwbA15 LYS 15 HA 0.00 0.14 0.45 -0.75 4.32 4.15 1nwbA15 LYS 15 HB2 0.01 -0.07 0.13 -0.04 1.87 1.89 1nwbA15 LYS 15 HB3 0.01 0.16 0.03 -0.04 1.79 1.94 1nwbA15 LYS 15 HG2 -0.05 0.04 0.07 -0.04 1.46 1.48 1nwbA15 LYS 15 HG3 -0.02 -0.00 0.05 -0.04 1.46 1.45 1nwbA15 LYS 15 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1nwbA15 LYS 15 HD3 -0.08 -0.04 0.09 -0.04 1.68 1.61 1nwbA15 LYS 15 HE2 -0.04 0.06 0.05 -0.04 2.99 3.02 1nwbA15 LYS 15 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.93 1nwbA15 ALA 16 H 0.06 -0.01 -0.22 -0.55 8.40 7.69 1nwbA15 ALA 16 HA 0.29 0.13 0.40 -0.75 4.34 4.41 1nwbA15 ALA 16 HB3 0.12 0.01 0.11 -0.04 1.41 1.61 1nwbA15 VAL 17 H -0.01 0.38 -0.15 -0.55 8.24 7.91 1nwbA15 VAL 17 HA -0.08 0.04 0.33 -0.75 4.13 3.66 1nwbA15 VAL 17 HB -0.05 0.08 0.16 -0.04 2.12 2.27 1nwbA15 VAL 17 HG13 0.02 0.00 -0.14 -0.04 0.97 0.81 1nwbA15 VAL 17 HG23 -0.66 0.00 -0.01 -0.04 0.95 0.25 1nwbA15 GLU 18 H 0.02 0.66 -0.24 -0.55 8.60 8.50 1nwbA15 GLU 18 HA 0.01 0.00 0.36 -0.75 4.29 3.92 1nwbA15 GLU 18 HB2 0.01 0.04 0.28 -0.04 2.09 2.38 1nwbA15 GLU 18 HB3 0.00 -0.05 -0.00 -0.04 1.99 1.90 1nwbA15 GLU 18 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 1nwbA15 GLU 18 HG3 0.02 -0.01 0.13 -0.04 2.34 2.44 1nwbA15 GLU 19 H 0.04 0.74 -0.15 -0.55 8.60 8.68 1nwbA15 GLU 19 HA 0.00 -0.02 0.35 -0.75 4.29 3.87 1nwbA15 GLU 19 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 1nwbA15 GLU 19 HB3 0.22 0.21 0.19 -0.04 1.99 2.57 1nwbA15 GLU 19 HG2 0.39 -0.05 -0.15 -0.04 2.34 2.49 1nwbA15 GLU 19 HG3 0.10 -0.07 -0.10 -0.04 2.34 2.23 1nwbA15 ILE 20 H 0.07 0.44 -0.23 -0.55 8.25 7.99 1nwbA15 ILE 20 HA 0.03 -0.01 0.43 -0.75 4.18 3.88 1nwbA15 ILE 20 HB 0.03 0.14 0.14 -0.04 1.89 2.16 1nwbA15 ILE 20 HG12 0.07 -0.05 0.02 -0.04 1.49 1.48 1nwbA15 ILE 20 HG13 0.14 0.09 -0.02 -0.04 1.21 1.39 1nwbA15 ILE 20 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.77 1nwbA15 ILE 20 HD13 0.16 0.05 -0.07 -0.04 0.88 0.98 1nwbA15 LYS 21 H 0.01 0.63 -0.02 -0.55 8.42 8.49 1nwbA15 LYS 21 HA 0.01 0.04 0.39 -0.75 4.32 4.00 1nwbA15 LYS 21 HB2 0.01 -0.00 0.21 -0.04 1.87 2.05 1nwbA15 LYS 21 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 1nwbA15 LYS 21 HG2 0.03 0.09 -0.02 -0.04 1.46 1.52 1nwbA15 LYS 21 HG3 0.02 -0.03 -0.08 -0.04 1.46 1.33 1nwbA15 LYS 21 HD2 0.05 -0.13 -0.11 -0.04 1.69 1.46 1nwbA15 LYS 21 HD3 0.03 -0.07 -0.07 -0.04 1.68 1.53 1nwbA15 LYS 21 HE2 0.04 0.09 0.04 -0.04 2.99 3.12 1nwbA15 LYS 21 HE3 0.06 0.04 0.08 -0.04 2.99 3.13 1nwbA15 LYS 22 H -0.01 0.94 -0.05 -0.55 8.42 8.75 1nwbA15 LYS 22 HA -0.03 0.04 0.51 -0.75 4.32 4.08 1nwbA15 LYS 22 HB2 -0.02 0.10 0.05 -0.04 1.87 1.96 1nwbA15 LYS 22 HB3 -0.03 0.01 -0.02 -0.04 1.79 1.70 1nwbA15 LYS 22 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 1nwbA15 LYS 22 HG3 -0.02 -0.03 -0.02 -0.04 1.46 1.36 1nwbA15 LYS 22 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 1nwbA15 LYS 22 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.57 1nwbA15 LYS 22 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.88 1nwbA15 LYS 22 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1nwbA15 VAL 23 H -0.06 0.92 0.06 -0.55 8.24 8.61 1nwbA15 VAL 23 HA -0.18 -0.00 0.36 -0.75 4.13 3.56 1nwbA15 VAL 23 HB -0.15 0.05 0.26 -0.04 2.12 2.24 1nwbA15 VAL 23 HG13 -1.02 -0.03 -0.15 -0.04 0.97 -0.27 1nwbA15 VAL 23 HG23 -0.06 -0.03 -0.00 -0.04 0.95 0.82 1nwbA15 ALA 24 H -0.12 0.86 -0.06 -0.55 8.40 8.53 1nwbA15 ALA 24 HA -0.14 -0.01 0.38 -0.75 4.34 3.82 1nwbA15 ALA 24 HB3 -0.02 0.10 0.03 -0.04 1.41 1.48 1nwbA15 GLN 25 H -0.05 0.49 -0.29 -0.55 8.47 8.07 1nwbA15 GLN 25 HA -0.02 0.04 0.46 -0.75 4.36 4.09 1nwbA15 GLN 25 HB2 -0.03 0.11 0.39 -0.04 2.15 2.58 1nwbA15 GLN 25 HB3 -0.02 -0.10 0.04 -0.04 2.02 1.90 1nwbA15 GLN 25 HG2 -0.01 -0.03 0.13 -0.04 2.40 2.44 1nwbA15 GLN 25 HG3 -0.01 0.14 0.12 -0.04 2.39 2.60 1nwbA15 GLN 25 HE21 0.00 0.04 -0.00 -0.04 6.97 6.97 1nwbA15 GLN 25 HE22 0.00 -0.07 -0.00 -0.04 7.69 7.57 1nwbA15 GLU 26 H -0.08 0.63 -0.32 -0.55 8.60 8.28 1nwbA15 GLU 26 HA -0.03 0.02 0.55 -0.75 4.29 4.07 1nwbA15 GLU 26 HB2 -0.07 0.12 0.12 -0.04 2.09 2.21 1nwbA15 GLU 26 HB3 -0.08 0.01 0.05 -0.04 1.99 1.93 1nwbA15 GLU 26 HG2 -0.03 -0.03 0.14 -0.04 2.34 2.38 1nwbA15 GLU 26 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.28 1nwbA15 ASN 27 H -0.06 0.50 -0.54 -0.55 8.53 7.88 1nwbA15 ASN 27 HA -0.01 0.16 0.94 -0.75 4.76 5.09 1nwbA15 ASN 27 HB2 -0.08 0.04 0.14 -0.04 2.88 2.94 1nwbA15 ASN 27 HB3 0.01 -0.08 0.11 -0.04 2.79 2.79 1nwbA15 ASN 27 HD21 -0.30 0.18 -0.11 -0.04 7.03 6.75 1nwbA15 ASN 27 HD22 -0.06 -0.08 -0.06 -0.04 7.74 7.50 1nwbA15 ASN 28 H -0.02 0.32 -0.22 -0.55 8.53 8.07 1nwbA15 ASN 28 HA -0.00 0.06 0.33 -0.75 4.76 4.39 1nwbA15 ASN 28 HB2 0.00 -0.04 -0.20 -0.04 2.88 2.60 1nwbA15 ASN 28 HB3 0.01 0.16 0.19 -0.04 2.79 3.11 1nwbA15 ASN 28 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 1nwbA15 ASN 28 HD22 0.01 -0.05 0.03 -0.04 7.74 7.68 1nwbA15 ILE 29 H -0.01 0.68 -0.14 -0.55 8.25 8.23 1nwbA15 ILE 29 HA 0.02 0.14 0.79 -0.75 4.18 4.37 1nwbA15 ILE 29 HB 0.00 -0.05 0.05 -0.04 1.89 1.85 1nwbA15 ILE 29 HG12 0.04 -0.00 -0.09 -0.04 1.49 1.40 1nwbA15 ILE 29 HG13 0.02 0.22 -0.32 -0.04 1.21 1.09 1nwbA15 ILE 29 HG23 0.05 -0.01 -0.20 -0.04 0.93 0.73 1nwbA15 ILE 29 HD13 0.09 -0.02 -0.06 -0.04 0.88 0.85 1nwbA15 GLU 30 H 0.03 0.10 0.12 -0.55 8.60 8.31 1nwbA15 GLU 30 HA 0.02 0.27 0.92 -0.75 4.29 4.75 1nwbA15 GLU 30 HB2 0.02 0.00 -0.03 -0.04 2.09 2.03 1nwbA15 GLU 30 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 1nwbA15 GLU 30 HG2 0.02 -0.00 0.11 -0.04 2.34 2.43 1nwbA15 GLU 30 HG3 0.01 0.10 -0.04 -0.04 2.34 2.37 1nwbA15 ASN 31 H 0.04 -0.02 -0.08 -0.55 8.53 7.92 1nwbA15 ASN 31 HA 0.05 0.24 0.65 -0.75 4.76 4.95 1nwbA15 ASN 31 HB2 0.05 -0.01 0.12 -0.04 2.88 3.00 1nwbA15 ASN 31 HB3 0.04 0.07 -0.02 -0.04 2.79 2.85 1nwbA15 ASN 31 HD21 0.04 0.01 0.05 -0.04 7.03 7.09 1nwbA15 ASN 31 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 1nwbA15 PRO 32 HA 0.10 0.19 0.58 -0.51 4.44 4.79 1nwbA15 PRO 32 HB2 0.09 0.01 -0.02 -0.04 2.28 2.32 1nwbA15 PRO 32 HB3 0.07 0.03 0.07 -0.04 2.02 2.15 1nwbA15 PRO 32 HG2 0.05 -0.03 -0.05 -0.04 2.03 1.96 1nwbA15 PRO 32 HG3 0.03 0.13 -0.07 -0.04 2.03 2.08 1nwbA15 PRO 32 HD2 0.06 0.15 0.13 -0.04 3.68 3.98 1nwbA15 PRO 32 HD3 0.04 0.09 -0.25 -0.04 3.65 3.48 1nwbA15 ILE 33 H 0.12 0.15 0.28 -0.55 8.25 8.25 1nwbA15 ILE 33 HA 0.10 0.34 0.93 -0.75 4.18 4.78 1nwbA15 ILE 33 HB 0.07 0.08 -0.02 -0.04 1.89 1.97 1nwbA15 ILE 33 HG12 0.08 -0.04 -0.21 -0.04 1.49 1.28 1nwbA15 ILE 33 HG13 0.08 0.17 -0.32 -0.04 1.21 1.11 1nwbA15 ILE 33 HG23 0.05 -0.00 -0.28 -0.04 0.93 0.65 1nwbA15 ILE 33 HD13 0.06 -0.02 -0.27 -0.04 0.88 0.61 1nwbA15 LEU 34 H 0.09 0.75 0.40 -0.55 8.37 9.06 1nwbA15 LEU 34 HA 0.06 0.32 0.90 -0.75 4.35 4.88 1nwbA15 LEU 34 HB2 0.05 0.03 0.09 -0.04 1.64 1.77 1nwbA15 LEU 34 HB3 0.05 -0.04 0.25 -0.04 1.64 1.86 1nwbA15 LEU 34 HG -0.01 0.01 -0.26 -0.04 1.64 1.34 1nwbA15 LEU 34 HD13 0.02 0.10 0.08 -0.04 0.93 1.09 1nwbA15 LEU 34 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 1nwbA15 ARG 35 H -0.01 0.22 0.08 -0.55 8.46 8.20 1nwbA15 ARG 35 HA -0.05 0.40 1.01 -0.75 4.34 4.95 1nwbA15 ARG 35 HB2 -0.02 -0.02 -0.17 -0.04 1.90 1.65 1nwbA15 ARG 35 HB3 -0.05 -0.00 -0.01 -0.04 1.80 1.70 1nwbA15 ARG 35 HG2 -0.06 0.07 -0.37 -0.04 1.67 1.26 1nwbA15 ARG 35 HG3 -0.04 -0.06 -0.20 -0.04 1.67 1.33 1nwbA15 ARG 35 HD2 -0.07 0.01 -0.22 -0.04 3.22 2.90 1nwbA15 ARG 35 HD3 -0.05 -0.04 -0.20 -0.04 3.22 2.89 1nwbA15 ILE 36 H -0.13 0.53 0.29 -0.55 8.25 8.38 1nwbA15 ILE 36 HA -0.10 0.27 0.76 -0.75 4.18 4.36 1nwbA15 ILE 36 HB -0.29 0.02 0.15 -0.04 1.89 1.73 1nwbA15 ILE 36 HG12 -0.12 -0.01 -0.10 -0.04 1.49 1.22 1nwbA15 ILE 36 HG13 -0.10 0.06 -0.18 -0.04 1.21 0.96 1nwbA15 ILE 36 HG23 -0.26 -0.01 -0.19 -0.04 0.93 0.43 1nwbA15 ILE 36 HD13 -0.09 -0.00 -0.13 -0.04 0.88 0.62 1nwbA15 ARG 37 H -0.07 0.38 0.18 -0.55 8.46 8.40 1nwbA15 ARG 37 HA -0.02 0.12 0.96 -0.75 4.34 4.64 1nwbA15 ARG 37 HB2 -0.08 0.03 0.02 -0.04 1.90 1.82 1nwbA15 ARG 37 HB3 -0.08 -0.02 -0.15 -0.04 1.80 1.51 1nwbA15 ARG 37 HG2 -0.12 0.05 -0.07 -0.04 1.67 1.49 1nwbA15 ARG 37 HG3 -0.14 -0.08 -0.02 -0.04 1.67 1.39 1nwbA15 ARG 37 HD2 -0.13 -0.06 -0.21 -0.04 3.22 2.77 1nwbA15 ARG 37 HD3 -0.11 0.17 -0.22 -0.04 3.22 3.02 1nwbA15 VAL 38 H -0.08 0.10 0.10 -0.55 8.24 7.80 1nwbA15 VAL 38 HA -0.52 0.13 0.55 -0.75 4.13 3.53 1nwbA15 VAL 38 HB -0.15 -0.03 0.07 -0.04 2.12 1.96 1nwbA15 VAL 38 HG13 -0.15 0.02 -0.18 -0.04 0.97 0.62 1nwbA15 VAL 38 HG23 -0.00 -0.00 -0.12 -0.04 0.95 0.79 1nwbA15 VAL 39 H -0.29 0.28 -0.06 -0.55 8.24 7.62 1nwbA15 VAL 39 HA -0.09 0.23 0.90 -0.75 4.13 4.41 1nwbA15 VAL 39 HB -0.12 0.25 0.26 -0.04 2.12 2.48 1nwbA15 VAL 39 HG13 -0.02 -0.02 0.01 -0.04 0.97 0.90 1nwbA15 VAL 39 HG23 -0.17 -0.03 -0.20 -0.04 0.95 0.51 1nwbA15 PRO 40 HA -0.01 0.16 0.41 -0.51 4.44 4.48 1nwbA15 PRO 40 HB2 -0.08 0.04 0.16 -0.04 2.28 2.36 1nwbA15 PRO 40 HB3 -0.09 0.02 0.02 -0.04 2.02 1.92 1nwbA15 PRO 40 HG2 -0.07 0.02 0.01 -0.04 2.03 1.95 1nwbA15 PRO 40 HG3 -0.09 0.01 -0.04 -0.04 2.03 1.87 1nwbA15 PRO 40 HD2 -0.07 0.09 0.05 -0.04 3.68 3.71 1nwbA15 PRO 40 HD3 -0.10 0.20 -0.52 -0.04 3.65 3.19 1nwbA15 GLY 41 H 0.04 0.57 -0.23 -0.55 8.43 8.26 1nwbA15 GLY 41 HA2 -0.01 0.05 0.45 -0.51 4.01 4.00 1nwbA15 GLY 41 HA3 0.02 -0.08 0.34 -0.51 4.01 3.78 1nwbA15 GLY 42 H 0.07 0.13 0.24 -0.55 8.43 8.32 1nwbA15 GLY 42 HA2 0.02 -0.01 0.51 -0.51 4.01 4.03 1nwbA15 GLY 42 HA3 0.06 -0.13 0.46 -0.51 4.01 3.89 1nwbA15 CYS 43 H 0.00 0.08 0.20 -0.55 8.50 8.24 1nwbA15 CYS 43 HA -0.10 0.18 0.35 -0.75 4.58 4.26 1nwbA15 CYS 43 HB2 -0.02 -0.04 0.17 -0.04 2.97 3.04 1nwbA15 CYS 43 HB3 -0.02 -0.00 -0.02 -0.04 2.97 2.88 1nwbA15 SER 44 H 0.05 -0.12 -0.14 -0.55 8.46 7.71 1nwbA15 SER 44 HA 0.11 0.27 0.83 -0.75 4.49 4.94 1nwbA15 SER 44 HB2 0.07 0.05 0.05 -0.04 3.95 4.07 1nwbA15 SER 44 HB3 0.05 -0.06 0.04 -0.04 3.93 3.91 1nwbA15 GLY 45 H 0.13 -0.14 -0.10 -0.55 8.43 7.77 1nwbA15 GLY 45 HA2 0.15 0.16 0.80 -0.51 4.01 4.61 1nwbA15 GLY 45 HA3 0.11 -0.04 0.31 -0.51 4.01 3.88 1nwbA15 PHE 46 H -0.07 0.15 -0.01 -0.55 8.34 7.86 1nwbA15 PHE 46 HA -0.03 0.03 0.60 -0.75 4.62 4.46 1nwbA15 PHE 46 HB2 -0.10 0.01 0.03 -0.04 3.15 3.05 1nwbA15 PHE 46 HB3 -0.04 0.31 -0.20 -0.04 3.06 3.09 1nwbA15 PHE 46 HD2 -0.05 -0.13 -0.48 -0.04 7.28 6.58 1nwbA15 PHE 46 HE2 0.03 0.03 -0.05 -0.04 7.38 7.36 1nwbA15 PHE 46 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.27 1nwbA15 GLN 47 H -0.00 0.07 0.14 -0.55 8.47 8.13 1nwbA15 GLN 47 HA -0.21 0.24 0.83 -0.75 4.36 4.47 1nwbA15 GLN 47 HB2 0.19 -0.04 0.03 -0.04 2.15 2.28 1nwbA15 GLN 47 HB3 0.15 -0.10 -0.06 -0.04 2.02 1.97 1nwbA15 GLN 47 HG2 -0.12 -0.16 -0.12 -0.04 2.40 1.97 1nwbA15 GLN 47 HG3 0.05 0.07 0.11 -0.04 2.39 2.58 1nwbA15 GLN 47 HE21 -0.01 0.00 0.09 -0.04 6.97 7.00 1nwbA15 GLN 47 HE22 0.01 -0.04 0.14 -0.04 7.69 7.76 1nwbA15 TYR 48 H 0.27 0.12 0.04 -0.55 8.29 8.16 1nwbA15 TYR 48 HA -0.19 0.28 0.86 -0.75 4.56 4.76 1nwbA15 TYR 48 HB2 -0.09 -0.09 0.07 -0.04 3.06 2.92 1nwbA15 TYR 48 HB3 -0.17 0.04 -0.05 -0.04 2.98 2.76 1nwbA15 TYR 48 HD2 -0.09 -0.07 -0.27 -0.04 7.15 6.68 1nwbA15 TYR 48 HE2 -0.05 -0.00 -0.14 -0.04 6.85 6.62 1nwbA15 ALA 49 H -0.42 0.22 0.18 -0.55 8.40 7.83 1nwbA15 ALA 49 HA -2.36 0.02 0.57 -0.75 4.34 1.81 1nwbA15 ALA 49 HB3 -0.92 0.04 0.06 -0.04 1.41 0.55 1nwbA15 MET 50 H -0.54 0.07 0.14 -0.55 8.47 7.60 1nwbA15 MET 50 HA -0.19 0.28 0.87 -0.75 4.52 4.73 1nwbA15 MET 50 HB2 -0.28 0.01 -0.01 -0.04 2.15 1.83 1nwbA15 MET 50 HB3 -0.07 -0.01 0.10 -0.04 2.03 2.01 1nwbA15 MET 50 HG2 -0.45 0.03 -0.35 -0.04 2.63 1.81 1nwbA15 MET 50 HG3 -1.49 -0.03 -0.05 -0.04 2.56 0.95 1nwbA15 MET 50 HE3 0.22 -0.04 -0.04 -0.04 2.10 2.20 1nwbA15 GLY 51 H 0.04 0.25 0.24 -0.55 8.43 8.41 1nwbA15 GLY 51 HA2 0.25 0.08 0.37 -0.51 4.01 4.20 1nwbA15 GLY 51 HA3 -0.04 0.09 0.39 -0.51 4.01 3.94 1nwbA15 PHE 52 H -0.51 0.24 0.16 -0.55 8.34 7.68 1nwbA15 PHE 52 HA 0.02 0.34 0.98 -0.75 4.62 5.20 1nwbA15 PHE 52 HB2 0.03 0.05 0.01 -0.04 3.15 3.19 1nwbA15 PHE 52 HB3 0.03 0.02 -0.04 -0.04 3.06 3.03 1nwbA15 PHE 52 HD2 0.03 -0.07 -0.12 -0.04 7.28 7.08 1nwbA15 PHE 52 HE2 0.04 0.03 -0.01 -0.04 7.38 7.40 1nwbA15 PHE 52 HZ 0.03 0.02 0.00 -0.04 7.32 7.33 1nwbA15 ASP 53 H 0.08 0.41 0.39 -0.55 8.40 8.73 1nwbA15 ASP 53 HA -0.04 0.25 0.99 -0.75 4.63 5.08 1nwbA15 ASP 53 HB2 -0.02 0.01 -0.04 -0.04 2.71 2.61 1nwbA15 ASP 53 HB3 0.02 0.01 -0.00 -0.04 2.70 2.68 1nwbA15 ASP 54 H 0.01 0.15 0.06 -0.55 8.40 8.07 1nwbA15 ASP 54 HA 0.05 0.25 0.80 -0.75 4.63 4.97 1nwbA15 ASP 54 HB2 0.03 -0.02 0.08 -0.04 2.71 2.76 1nwbA15 ASP 54 HB3 0.04 0.01 0.21 -0.04 2.70 2.92 1nwbA15 THR 55 H 0.02 0.24 -0.00 -0.55 8.28 8.00 1nwbA15 THR 55 HA 0.02 0.10 0.48 -0.75 4.39 4.24 1nwbA15 THR 55 HB 0.01 0.18 -0.15 -0.04 4.32 4.31 1nwbA15 THR 55 HG23 -0.00 -0.04 -0.17 -0.04 1.22 0.97 1nwbA15 VAL 56 H 0.02 0.16 0.12 -0.55 8.24 7.99 1nwbA15 VAL 56 HA 0.03 0.13 0.75 -0.75 4.13 4.29 1nwbA15 VAL 56 HB 0.02 -0.01 0.10 -0.04 2.12 2.19 1nwbA15 VAL 56 HG13 0.01 -0.04 -0.04 -0.04 0.97 0.86 1nwbA15 VAL 56 HG23 0.04 0.01 -0.03 -0.04 0.95 0.92 1nwbA15 GLU 57 H 0.02 0.09 0.12 -0.55 8.60 8.28 1nwbA15 GLU 57 HA 0.00 0.26 0.76 -0.75 4.29 4.55 1nwbA15 GLU 57 HB2 0.00 -0.05 -0.22 -0.04 2.09 1.78 1nwbA15 GLU 57 HB3 -0.00 0.02 -0.01 -0.04 1.99 1.96 1nwbA15 GLU 57 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.23 1nwbA15 GLU 57 HG3 -0.00 0.00 -0.14 -0.04 2.34 2.16 1nwbA15 GLU 58 H -0.00 0.18 0.02 -0.55 8.60 8.26 1nwbA15 GLU 58 HA -0.00 0.16 0.51 -0.75 4.29 4.20 1nwbA15 GLU 58 HB2 -0.00 -0.01 0.12 -0.04 2.09 2.16 1nwbA15 GLU 58 HB3 0.00 0.02 0.20 -0.04 1.99 2.17 1nwbA15 GLU 58 HG2 0.00 0.01 0.06 -0.04 2.34 2.37 1nwbA15 GLU 58 HG3 -0.00 0.03 0.07 -0.04 2.34 2.39 1nwbA15 GLY 59 H -0.01 0.33 -0.79 -0.55 8.43 7.42 1nwbA15 GLY 59 HA2 -0.06 0.04 0.22 -0.51 4.01 3.70 1nwbA15 GLY 59 HA3 -0.04 0.21 0.83 -0.51 4.01 4.50 1nwbA15 ASP 60 H -0.03 0.24 0.06 -0.55 8.40 8.12 1nwbA15 ASP 60 HA -0.02 0.26 0.91 -0.75 4.63 5.02 1nwbA15 ASP 60 HB2 0.01 -0.19 -0.03 -0.04 2.71 2.46 1nwbA15 ASP 60 HB3 0.05 0.08 -0.14 -0.04 2.70 2.65 1nwbA15 HIS 61 H 0.12 0.24 0.04 -0.55 8.41 8.26 1nwbA15 HIS 61 HA 0.17 0.01 0.41 -0.75 4.63 4.46 1nwbA15 HIS 61 HB2 0.33 -0.02 0.09 -0.04 3.26 3.62 1nwbA15 HIS 61 HB3 0.39 -0.06 -0.33 -0.04 3.20 3.15 1nwbA15 HIS 61 HD2 0.04 0.08 -0.01 -0.04 6.97 7.04 1nwbA15 HIS 61 HE1 0.06 -0.09 -0.02 -0.04 7.75 7.65 1nwbA15 VAL 62 H 0.19 0.13 0.41 -0.55 8.24 8.43 1nwbA15 VAL 62 HA 0.31 0.34 0.92 -0.75 4.13 4.94 1nwbA15 VAL 62 HB 0.12 0.02 0.19 -0.04 2.12 2.41 1nwbA15 VAL 62 HG13 0.09 -0.01 0.01 -0.04 0.97 1.02 1nwbA15 VAL 62 HG23 0.13 -0.01 -0.03 -0.04 0.95 1.00 1nwbA15 PHE 63 H 0.43 0.39 0.44 -0.55 8.34 9.04 1nwbA15 PHE 63 HA -0.11 0.20 1.07 -0.75 4.62 5.03 1nwbA15 PHE 63 HB2 -0.02 0.06 0.09 -0.04 3.15 3.25 1nwbA15 PHE 63 HB3 0.13 -0.04 -0.05 -0.04 3.06 3.05 1nwbA15 PHE 63 HD2 -0.32 0.08 -0.10 -0.04 7.28 6.89 1nwbA15 PHE 63 HE2 -0.25 -0.15 0.06 -0.04 7.38 7.00 1nwbA15 PHE 63 HZ -0.21 -0.10 -0.05 -0.04 7.32 6.92 1nwbA15 GLU 64 H -0.22 0.17 0.19 -0.55 8.60 8.19 1nwbA15 GLU 64 HA 0.08 0.21 0.93 -0.75 4.29 4.76 1nwbA15 GLU 64 HB2 -0.11 -0.02 0.24 -0.04 2.09 2.16 1nwbA15 GLU 64 HB3 -0.01 0.04 0.12 -0.04 1.99 2.09 1nwbA15 GLU 64 HG2 0.00 0.03 -0.05 -0.04 2.34 2.28 1nwbA15 GLU 64 HG3 -0.07 -0.03 0.07 -0.04 2.34 2.26 1nwbA15 TYR 65 H 0.24 0.91 0.38 -0.55 8.29 9.27 1nwbA15 TYR 65 HA 0.03 0.18 0.76 -0.75 4.56 4.78 1nwbA15 TYR 65 HB2 0.11 0.18 -0.06 -0.04 3.06 3.25 1nwbA15 TYR 65 HB3 0.07 -0.07 0.02 -0.04 2.98 2.96 1nwbA15 TYR 65 HD2 0.17 -0.06 -0.06 -0.04 7.15 7.16 1nwbA15 TYR 65 HE2 0.19 0.03 -0.01 -0.04 6.85 7.02 1nwbA15 ASP 66 H 0.40 0.13 0.07 -0.55 8.40 8.46 1nwbA15 ASP 66 HA 0.07 0.11 0.43 -0.75 4.63 4.48 1nwbA15 ASP 66 HB2 0.15 -0.03 0.15 -0.04 2.71 2.94 1nwbA15 ASP 66 HB3 0.13 0.00 0.20 -0.04 2.70 2.99 1nwbA15 GLY 67 H 0.07 0.67 0.35 -0.55 8.43 8.97 1nwbA15 GLY 67 HA2 0.05 0.02 0.33 -0.51 4.01 3.90 1nwbA15 GLY 67 HA3 0.05 0.07 0.49 -0.51 4.01 4.11 1nwbA15 VAL 68 H 0.14 0.13 -0.30 -0.55 8.24 7.66 1nwbA15 VAL 68 HA 0.08 0.22 0.62 -0.75 4.13 4.30 1nwbA15 VAL 68 HB 0.11 -0.17 -0.26 -0.04 2.12 1.76 1nwbA15 VAL 68 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.81 1nwbA15 VAL 68 HG23 0.05 0.09 -0.25 -0.04 0.95 0.80 1nwbA15 LYS 69 H 0.10 0.60 0.23 -0.55 8.42 8.80 1nwbA15 LYS 69 HA 0.20 0.44 1.20 -0.75 4.32 5.40 1nwbA15 LYS 69 HB2 0.10 0.17 0.03 -0.04 1.87 2.13 1nwbA15 LYS 69 HB3 0.13 -0.09 -0.02 -0.04 1.79 1.77 1nwbA15 LYS 69 HG2 0.13 -0.01 -0.04 -0.04 1.46 1.50 1nwbA15 LYS 69 HG3 0.10 -0.01 -0.15 -0.04 1.46 1.36 1nwbA15 LYS 69 HD2 0.07 0.05 -0.12 -0.04 1.69 1.65 1nwbA15 LYS 69 HD3 0.08 -0.05 -0.09 -0.04 1.68 1.58 1nwbA15 LYS 69 HE2 0.05 -0.01 -0.09 -0.04 2.99 2.90 1nwbA15 LYS 69 HE3 0.05 0.02 -0.09 -0.04 2.99 2.93 1nwbA15 VAL 70 H 0.33 0.34 0.42 -0.55 8.24 8.79 1nwbA15 VAL 70 HA 0.15 0.06 1.11 -0.75 4.13 4.70 1nwbA15 VAL 70 HB 0.59 -0.02 0.07 -0.04 2.12 2.71 1nwbA15 VAL 70 HG13 0.16 0.02 -0.12 -0.04 0.97 0.99 1nwbA15 VAL 70 HG23 0.04 0.02 -0.18 -0.04 0.95 0.79 1nwbA15 VAL 71 H 0.05 1.16 0.47 -0.55 8.24 9.37 1nwbA15 VAL 71 HA 0.18 0.53 0.78 -0.75 4.13 4.88 1nwbA15 VAL 71 HB 0.08 -0.08 -0.16 -0.04 2.12 1.92 1nwbA15 VAL 71 HG13 0.12 0.04 -0.47 -0.04 0.97 0.63 1nwbA15 VAL 71 HG23 0.01 -0.02 -0.31 -0.04 0.95 0.59 1nwbA15 ILE 72 H -0.05 0.23 0.09 -0.55 8.25 7.98 1nwbA15 ILE 72 HA -0.18 0.07 0.83 -0.75 4.18 4.15 1nwbA15 ILE 72 HB -0.46 -0.00 0.03 -0.04 1.89 1.42 1nwbA15 ILE 72 HG12 -0.46 0.08 -0.17 -0.04 1.49 0.89 1nwbA15 ILE 72 HG13 -0.92 -0.11 -0.66 -0.04 1.21 -0.52 1nwbA15 ILE 72 HG23 -0.36 0.03 -0.15 -0.04 0.93 0.41 1nwbA15 ILE 72 HD13 -1.05 0.01 -0.13 -0.04 0.88 -0.34 1nwbA15 ASP 73 H -0.07 0.24 0.10 -0.55 8.40 8.12 1nwbA15 ASP 73 HA 0.01 0.11 0.33 -0.75 4.63 4.33 1nwbA15 ASP 73 HB2 0.00 -0.18 0.09 -0.04 2.71 2.58 1nwbA15 ASP 73 HB3 0.04 0.01 0.16 -0.04 2.70 2.88 1nwbA15 PRO 74 HA 0.09 0.17 0.61 -0.51 4.44 4.80 1nwbA15 PRO 74 HB2 0.01 0.04 0.04 -0.04 2.28 2.33 1nwbA15 PRO 74 HB3 0.05 0.10 0.15 -0.04 2.02 2.27 1nwbA15 PRO 74 HG2 0.14 0.02 0.08 -0.04 2.03 2.23 1nwbA15 PRO 74 HG3 0.05 0.18 0.11 -0.04 2.03 2.32 1nwbA15 PRO 74 HD2 0.10 0.02 0.24 -0.04 3.68 4.00 1nwbA15 PRO 74 HD3 0.04 0.17 0.23 -0.04 3.65 4.05 1nwbA15 PHE 75 H 0.20 0.04 -0.13 -0.55 8.34 7.90 1nwbA15 PHE 75 HA 0.01 0.22 0.64 -0.75 4.62 4.75 1nwbA15 PHE 75 HB2 -0.08 -0.07 0.09 -0.04 3.15 3.05 1nwbA15 PHE 75 HB3 -0.18 0.05 -0.10 -0.04 3.06 2.79 1nwbA15 PHE 75 HD2 -0.06 -0.02 -0.01 -0.04 7.28 7.16 1nwbA15 PHE 75 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1nwbA15 PHE 75 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1nwbA15 SER 76 H 0.04 -0.03 -0.29 -0.55 8.46 7.64 1nwbA15 SER 76 HA -0.07 0.20 0.56 -0.75 4.49 4.43 1nwbA15 SER 76 HB2 0.06 0.04 -0.07 -0.04 3.95 3.95 1nwbA15 SER 76 HB3 -0.01 -0.07 -0.00 -0.04 3.93 3.80 1nwbA15 MET 77 H 0.00 0.17 -0.44 -0.55 8.47 7.66 1nwbA15 MET 77 HA -0.20 0.05 0.24 -0.75 4.52 3.85 1nwbA15 MET 77 HB2 0.02 0.08 0.18 -0.04 2.15 2.39 1nwbA15 MET 77 HB3 -0.03 0.02 -0.06 -0.04 2.03 1.93 1nwbA15 MET 77 HG2 -0.17 -0.02 -0.00 -0.04 2.63 2.39 1nwbA15 MET 77 HG3 0.07 -0.01 0.01 -0.04 2.56 2.59 1nwbA15 MET 77 HE3 -0.20 -0.02 -0.08 -0.04 2.10 1.76 1nwbA15 PRO 78 HA -0.01 0.08 0.42 -0.51 4.44 4.43 1nwbA15 PRO 78 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 1nwbA15 PRO 78 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.03 1nwbA15 PRO 78 HG2 0.19 0.11 -0.03 -0.04 2.03 2.26 1nwbA15 PRO 78 HG3 -0.01 0.06 0.07 -0.04 2.03 2.10 1nwbA15 PRO 78 HD2 0.14 -0.03 -1.04 -0.04 3.68 2.70 1nwbA15 PRO 78 HD3 0.02 0.24 -0.08 -0.04 3.65 3.79 1nwbA15 TYR 79 H 0.20 0.20 -1.16 -0.55 8.29 6.99 1nwbA15 TYR 79 HA 0.03 0.17 0.80 -0.75 4.56 4.80 1nwbA15 TYR 79 HB2 0.06 0.03 0.07 -0.04 3.06 3.18 1nwbA15 TYR 79 HB3 0.18 -0.06 -0.04 -0.04 2.98 3.03 1nwbA15 TYR 79 HD2 0.10 -0.05 -0.13 -0.04 7.15 7.03 1nwbA15 TYR 79 HE2 0.08 -0.04 -0.03 -0.04 6.85 6.82 1nwbA15 VAL 80 H -0.09 0.31 -0.17 -0.55 8.24 7.74 1nwbA15 VAL 80 HA -0.16 0.16 0.68 -0.75 4.13 4.06 1nwbA15 VAL 80 HB -0.85 -0.08 0.06 -0.04 2.12 1.22 1nwbA15 VAL 80 HG13 -1.09 -0.01 -0.27 -0.04 0.97 -0.44 1nwbA15 VAL 80 HG23 -0.66 -0.01 -0.09 -0.04 0.95 0.16 1nwbA15 ASN 81 H -0.05 0.15 -0.21 -0.55 8.53 7.87 1nwbA15 ASN 81 HA -0.03 0.23 0.96 -0.75 4.76 5.16 1nwbA15 ASN 81 HB2 -0.05 0.17 0.12 -0.04 2.88 3.09 1nwbA15 ASN 81 HB3 -0.01 -0.03 -0.01 -0.04 2.79 2.70 1nwbA15 ASN 81 HD21 -0.05 0.03 -0.14 -0.04 7.03 6.82 1nwbA15 ASN 81 HD22 -0.05 -0.12 0.03 -0.04 7.74 7.55 1nwbA15 GLY 82 H 0.15 0.70 0.24 -0.55 8.43 8.97 1nwbA15 GLY 82 HA2 0.10 -0.08 0.22 -0.51 4.01 3.73 1nwbA15 GLY 82 HA3 0.06 0.02 0.35 -0.51 4.01 3.92 1nwbA15 ALA 83 H 0.25 0.13 0.01 -0.55 8.40 8.25 1nwbA15 ALA 83 HA 0.04 0.10 0.63 -0.75 4.34 4.36 1nwbA15 ALA 83 HB3 0.14 0.04 -0.20 -0.04 1.41 1.35 1nwbA15 GLU 84 H -0.01 0.33 0.23 -0.55 8.60 8.60 1nwbA15 GLU 84 HA -0.28 0.42 0.99 -0.75 4.29 4.66 1nwbA15 GLU 84 HB2 -0.06 -0.09 -0.05 -0.04 2.09 1.85 1nwbA15 GLU 84 HB3 -0.06 0.00 -0.03 -0.04 1.99 1.86 1nwbA15 GLU 84 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 1nwbA15 GLU 84 HG3 -0.01 0.07 0.28 -0.04 2.34 2.63 1nwbA15 LEU 85 H -0.24 0.35 0.35 -0.55 8.37 8.28 1nwbA15 LEU 85 HA 0.06 0.19 1.22 -0.75 4.35 5.07 1nwbA15 LEU 85 HB2 0.22 0.05 0.01 -0.04 1.64 1.88 1nwbA15 LEU 85 HB3 0.10 0.07 0.15 -0.04 1.64 1.92 1nwbA15 LEU 85 HG 0.10 -0.18 -0.01 -0.04 1.64 1.52 1nwbA15 LEU 85 HD13 0.15 0.05 -0.28 -0.04 0.93 0.81 1nwbA15 LEU 85 HD23 0.13 0.02 -0.08 -0.04 0.89 0.91 1nwbA15 ASP 86 H 0.06 0.43 0.21 -0.55 8.40 8.55 1nwbA15 ASP 86 HA 0.07 -0.06 0.92 -0.75 4.63 4.80 1nwbA15 ASP 86 HB2 0.03 0.01 0.08 -0.04 2.71 2.80 1nwbA15 ASP 86 HB3 0.05 0.04 0.18 -0.04 2.70 2.93 1nwbA15 TYR 87 H 0.21 0.08 0.14 -0.55 8.29 8.17 1nwbA15 TYR 87 HA 0.11 0.06 0.75 -0.75 4.56 4.73 1nwbA15 TYR 87 HB2 0.13 0.03 0.05 -0.04 3.06 3.23 1nwbA15 TYR 87 HB3 0.07 -0.12 0.13 -0.04 2.98 3.02 1nwbA15 TYR 87 HD2 0.13 -0.01 -0.10 -0.04 7.15 7.12 1nwbA15 TYR 87 HE2 -0.17 -0.04 -0.18 -0.04 6.85 6.42 1nwbA15 VAL 88 H 0.11 0.85 0.39 -0.55 8.24 9.04 1nwbA15 VAL 88 HA -0.10 0.05 0.50 -0.75 4.13 3.82 1nwbA15 VAL 88 HB -0.08 -0.10 0.25 -0.04 2.12 2.15 1nwbA15 VAL 88 HG13 -0.07 0.01 -0.11 -0.04 0.97 0.76 1nwbA15 VAL 88 HG23 -0.00 0.02 0.04 -0.04 0.95 0.97 1nwbA15 VAL 89 H -0.14 0.20 0.17 -0.55 8.24 7.92 1nwbA15 VAL 89 HA -0.29 0.27 1.11 -0.75 4.13 4.47 1nwbA15 VAL 89 HB -0.13 -0.06 0.15 -0.04 2.12 2.04 1nwbA15 VAL 89 HG13 -0.12 0.06 0.02 -0.04 0.97 0.89 1nwbA15 VAL 89 HG23 -0.35 0.02 -0.26 -0.04 0.95 0.32 1nwbA15 ASP 90 H -0.08 0.51 0.03 -0.55 8.40 8.31 1nwbA15 ASP 90 HA -0.01 0.16 0.46 -0.75 4.63 4.48 1nwbA15 ASP 90 HB2 -0.01 -0.06 -0.21 -0.04 2.71 2.39 1nwbA15 ASP 90 HB3 0.04 -0.12 0.12 -0.04 2.70 2.69 1nwbA15 PHE 91 H 0.15 0.11 0.08 -0.55 8.34 8.14 1nwbA15 PHE 91 HA -0.02 0.08 0.31 -0.75 4.62 4.23 1nwbA15 PHE 91 HB2 -0.03 0.01 -0.11 -0.04 3.15 2.97 1nwbA15 PHE 91 HB3 -0.03 -0.01 -0.00 -0.04 3.06 2.97 1nwbA15 PHE 91 HD2 -0.01 0.01 0.05 -0.04 7.28 7.29 1nwbA15 PHE 91 HE2 -0.00 0.03 0.01 -0.04 7.38 7.38 1nwbA15 PHE 91 HZ -0.00 0.03 0.01 -0.04 7.32 7.31 1nwbA15 MET 92 H -0.18 0.09 0.14 -0.55 8.47 7.97 1nwbA15 MET 92 HA -0.12 0.20 0.69 -0.75 4.52 4.54 1nwbA15 MET 92 HB2 -0.41 -0.07 0.14 -0.04 2.15 1.77 1nwbA15 MET 92 HB3 -0.06 0.02 0.16 -0.04 2.03 2.11 1nwbA15 MET 92 HG2 -0.26 -0.01 0.00 -0.04 2.63 2.33 1nwbA15 MET 92 HG3 -0.18 -0.01 0.05 -0.04 2.56 2.38 1nwbA15 MET 92 HE3 -0.07 0.02 0.01 -0.04 2.10 2.02 1nwbA15 GLY 93 H 0.08 0.40 -0.47 -0.55 8.43 7.89 1nwbA15 GLY 93 HA2 0.07 0.11 0.50 -0.51 4.01 4.18 1nwbA15 GLY 93 HA3 0.08 -0.06 0.36 -0.51 4.01 3.88 1nwbA15 GLY 94 H -0.04 0.26 0.13 -0.55 8.43 8.23 1nwbA15 GLY 94 HA2 -0.11 -0.13 0.14 -0.51 4.01 3.40 1nwbA15 GLY 94 HA3 -0.27 0.43 0.58 -0.51 4.01 4.23 1nwbA15 GLY 95 H -0.21 0.44 0.02 -0.55 8.43 8.13 1nwbA15 GLY 95 HA2 -0.32 0.14 0.80 -0.51 4.01 4.11 1nwbA15 GLY 95 HA3 -0.11 0.03 0.25 -0.51 4.01 3.67 1nwbA15 PHE 96 H -0.49 0.16 0.06 -0.55 8.34 7.52 1nwbA15 PHE 96 HA 0.28 0.02 0.60 -0.75 4.62 4.76 1nwbA15 PHE 96 HB2 0.04 -0.10 -0.03 -0.04 3.15 3.02 1nwbA15 PHE 96 HB3 0.02 0.37 -0.09 -0.04 3.06 3.32 1nwbA15 PHE 96 HD2 -0.27 0.01 -0.05 -0.04 7.28 6.93 1nwbA15 PHE 96 HE2 -0.02 0.04 -0.02 -0.04 7.38 7.34 1nwbA15 PHE 96 HZ 0.10 0.08 -0.01 -0.04 7.32 7.44 1nwbA15 THR 97 H 0.23 0.30 0.19 -0.55 8.28 8.46 1nwbA15 THR 97 HA 0.10 0.13 0.93 -0.75 4.39 4.79 1nwbA15 THR 97 HB 0.08 0.28 0.24 -0.04 4.32 4.89 1nwbA15 THR 97 HG23 0.04 -0.03 -0.08 -0.04 1.22 1.11 1nwbA15 ILE 98 H 0.07 0.27 0.15 -0.55 8.25 8.19 1nwbA15 ILE 98 HA 0.08 0.13 1.15 -0.75 4.18 4.79 1nwbA15 ILE 98 HB 0.17 -0.11 -0.11 -0.04 1.89 1.79 1nwbA15 ILE 98 HG12 0.04 0.08 -0.18 -0.04 1.49 1.39 1nwbA15 ILE 98 HG13 0.11 0.08 -0.04 -0.04 1.21 1.32 1nwbA15 ILE 98 HG23 0.15 0.01 0.02 -0.04 0.93 1.07 1nwbA15 ILE 98 HD13 -0.21 -0.00 -0.10 -0.04 0.88 0.53 1nwbA15 ARG 99 H 0.04 0.64 0.35 -0.55 8.46 8.93 1nwbA15 ARG 99 HA 0.03 0.16 0.99 -0.75 4.34 4.77 1nwbA15 ARG 99 HB2 0.02 -0.07 0.07 -0.04 1.90 1.87 1nwbA15 ARG 99 HB3 0.02 -0.05 0.09 -0.04 1.80 1.82 1nwbA15 ARG 99 HG2 0.02 0.04 0.11 -0.04 1.67 1.80 1nwbA15 ARG 99 HG3 0.02 -0.04 -0.00 -0.04 1.67 1.60 1nwbA15 ARG 99 HD2 0.01 -0.06 -0.14 -0.04 3.22 2.99 1nwbA15 ARG 99 HD3 0.02 0.14 -0.17 -0.04 3.22 3.16 1nwbA15 ASN 100 H 0.03 0.22 0.22 -0.55 8.53 8.45 1nwbA15 ASN 100 HA 0.03 0.26 1.03 -0.75 4.76 5.33 1nwbA15 ASN 100 HB2 0.04 -0.03 0.07 -0.04 2.88 2.91 1nwbA15 ASN 100 HB3 0.03 0.03 -0.03 -0.04 2.79 2.77 1nwbA15 ASN 100 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.97 1nwbA15 ASN 100 HD22 0.03 0.13 -0.05 -0.04 7.74 7.81 1nwbA15 PRO 101 HA 0.01 0.12 0.36 -0.51 4.44 4.42 1nwbA15 PRO 101 HB2 0.01 0.02 0.09 -0.04 2.28 2.36 1nwbA15 PRO 101 HB3 0.01 -0.00 0.06 -0.04 2.02 2.05 1nwbA15 PRO 101 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 1nwbA15 PRO 101 HG3 0.02 0.08 0.12 -0.04 2.03 2.20 1nwbA15 PRO 101 HD2 0.02 0.16 0.19 -0.04 3.68 4.00 1nwbA15 PRO 101 HD3 0.03 0.15 0.27 -0.04 3.65 4.06