============================================================================= 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 -7.210 10.024 4.354 -99.200 -91.000 PHE 10 1.000 -2.226 5.561 -2.078 -99.200 -91.000 PHE 46 1.000 10.390 14.555 -3.215 -99.200 -91.000 TYR 48 0.840 5.010 10.253 -1.277 -99.200 -91.000 PHE 52 1.000 7.409 -7.718 4.694 -99.200 -91.000 HIS 61 0.900 -7.432 7.728 7.507 -99.200 -91.000 PHE 63 1.000 -8.492 2.554 -0.465 -99.200 -91.000 TYR 65 0.840 -4.994 -1.024 -3.267 -99.200 -91.000 PHE 75 1.000 2.647 15.265 10.754 -99.200 -91.000 TYR 79 0.840 4.381 16.306 2.177 -99.200 -91.000 TYR 87 0.840 7.660 -1.678 -6.926 -99.200 -91.000 PHE 91 1.000 19.486 -6.324 -10.280 -99.200 -91.000 PHE 96 1.000 9.337 1.224 -3.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwbA4 MET 1 H -0.01 0.00 0.09 -0.55 8.47 8.00 1nwbA4 MET 1 HA -0.01 -0.03 0.15 -0.75 4.52 3.87 1nwbA4 MET 1 HB2 -0.01 0.00 -0.00 -0.04 2.15 2.10 1nwbA4 MET 1 HB3 -0.01 -0.07 -0.04 -0.04 2.03 1.86 1nwbA4 MET 1 HG2 -0.01 0.01 0.04 -0.04 2.63 2.63 1nwbA4 MET 1 HG3 -0.01 0.01 0.01 -0.04 2.56 2.52 1nwbA4 MET 1 HE3 -0.00 -0.01 0.03 -0.04 2.10 2.07 1nwbA4 GLN 2 H -0.01 0.16 -0.03 -0.55 8.47 8.04 1nwbA4 GLN 2 HA -0.01 0.22 0.91 -0.75 4.36 4.71 1nwbA4 GLN 2 HB2 -0.01 -0.04 0.04 -0.04 2.15 2.10 1nwbA4 GLN 2 HB3 -0.01 0.00 0.13 -0.04 2.02 2.11 1nwbA4 GLN 2 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.36 1nwbA4 GLN 2 HG3 -0.01 0.17 -0.05 -0.04 2.39 2.46 1nwbA4 GLN 2 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.92 1nwbA4 GLN 2 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 1nwbA4 GLU 3 H -0.02 0.31 -0.00 -0.55 8.60 8.34 1nwbA4 GLU 3 HA -0.02 0.16 0.75 -0.75 4.29 4.44 1nwbA4 GLU 3 HB2 -0.01 -0.00 -0.24 -0.04 2.09 1.79 1nwbA4 GLU 3 HB3 -0.02 -0.02 -0.04 -0.04 1.99 1.87 1nwbA4 GLU 3 HG2 -0.02 -0.00 -0.13 -0.04 2.34 2.15 1nwbA4 GLU 3 HG3 -0.02 -0.03 -0.05 -0.04 2.34 2.20 1nwbA4 GLN 4 H -0.03 0.19 0.05 -0.55 8.47 8.12 1nwbA4 GLN 4 HA -0.07 0.13 0.55 -0.75 4.36 4.22 1nwbA4 GLN 4 HB2 -0.05 -0.01 0.16 -0.04 2.15 2.21 1nwbA4 GLN 4 HB3 -0.11 0.02 0.05 -0.04 2.02 1.94 1nwbA4 GLN 4 HG2 -0.06 0.04 -0.04 -0.04 2.40 2.30 1nwbA4 GLN 4 HG3 -0.04 -0.04 -0.08 -0.04 2.39 2.18 1nwbA4 GLN 4 HE21 -0.02 -0.03 -0.05 -0.04 6.97 6.83 1nwbA4 GLN 4 HE22 -0.00 0.06 -0.06 -0.04 7.69 7.64 1nwbA4 ALA 5 H -0.07 0.39 0.18 -0.55 8.40 8.35 1nwbA4 ALA 5 HA -0.08 0.05 0.51 -0.75 4.34 4.07 1nwbA4 ALA 5 HB3 -0.06 0.02 0.07 -0.04 1.41 1.40 1nwbA4 GLN 6 H -0.14 0.27 0.19 -0.55 8.47 8.25 1nwbA4 GLN 6 HA -0.20 0.01 0.40 -0.75 4.36 3.82 1nwbA4 GLN 6 HB2 -0.32 0.24 -0.13 -0.04 2.15 1.90 1nwbA4 GLN 6 HB3 -0.55 -0.04 -0.14 -0.04 2.02 1.25 1nwbA4 GLN 6 HG2 -0.54 -0.08 -0.26 -0.04 2.40 1.47 1nwbA4 GLN 6 HG3 -0.29 -0.03 -0.02 -0.04 2.39 2.01 1nwbA4 GLN 6 HE21 -0.19 0.00 -0.00 -0.04 6.97 6.74 1nwbA4 GLN 6 HE22 -0.15 -0.01 -0.02 -0.04 7.69 7.47 1nwbA4 GLN 7 H -0.21 0.19 0.07 -0.55 8.47 7.97 1nwbA4 GLN 7 HA -0.37 0.26 1.01 -0.75 4.36 4.50 1nwbA4 GLN 7 HB2 -0.34 -0.00 0.02 -0.04 2.15 1.79 1nwbA4 GLN 7 HB3 -0.29 -0.04 0.16 -0.04 2.02 1.81 1nwbA4 GLN 7 HG2 -1.33 0.21 -0.25 -0.04 2.40 0.98 1nwbA4 GLN 7 HG3 -2.07 -0.03 0.07 -0.04 2.39 0.32 1nwbA4 GLN 7 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.90 1nwbA4 GLN 7 HE22 -0.16 -0.01 -0.07 -0.04 7.69 7.41 1nwbA4 PHE 8 H 0.03 0.16 -0.04 -0.55 8.34 7.94 1nwbA4 PHE 8 HA 0.03 0.08 0.47 -0.75 4.62 4.44 1nwbA4 PHE 8 HB2 0.11 0.00 0.03 -0.04 3.15 3.25 1nwbA4 PHE 8 HB3 0.12 0.08 -0.19 -0.04 3.06 3.03 1nwbA4 PHE 8 HD2 -0.23 -0.08 0.07 -0.04 7.28 6.99 1nwbA4 PHE 8 HE2 -0.45 0.01 -0.01 -0.04 7.38 6.90 1nwbA4 PHE 8 HZ -0.17 0.02 -0.02 -0.04 7.32 7.11 1nwbA4 ILE 9 H 0.44 0.10 0.15 -0.55 8.25 8.38 1nwbA4 ILE 9 HA 0.26 0.11 0.55 -0.75 4.18 4.35 1nwbA4 ILE 9 HB 0.13 -0.10 0.25 -0.04 1.89 2.13 1nwbA4 ILE 9 HG12 0.20 -0.04 0.12 -0.04 1.49 1.72 1nwbA4 ILE 9 HG13 0.11 0.02 0.07 -0.04 1.21 1.37 1nwbA4 ILE 9 HG23 0.09 -0.00 -0.02 -0.04 0.93 0.96 1nwbA4 ILE 9 HD13 0.09 0.03 -0.01 -0.04 0.88 0.94 1nwbA4 PHE 10 H 0.54 0.31 0.22 -0.55 8.34 8.86 1nwbA4 PHE 10 HA 0.09 0.17 0.60 -0.75 4.62 4.72 1nwbA4 PHE 10 HB2 0.25 0.01 -0.54 -0.04 3.15 2.83 1nwbA4 PHE 10 HB3 0.26 -0.01 -0.10 -0.04 3.06 3.17 1nwbA4 PHE 10 HD2 0.04 -0.02 -0.23 -0.04 7.28 7.03 1nwbA4 PHE 10 HE2 -0.03 -0.05 -0.13 -0.04 7.38 7.14 1nwbA4 PHE 10 HZ -0.00 -0.04 -0.11 -0.04 7.32 7.13 1nwbA4 LYS 11 H -0.43 0.39 0.11 -0.55 8.42 7.94 1nwbA4 LYS 11 HA 0.05 0.17 0.88 -0.75 4.32 4.66 1nwbA4 LYS 11 HB2 -0.06 -0.01 0.00 -0.04 1.87 1.76 1nwbA4 LYS 11 HB3 -0.00 -0.01 -0.05 -0.04 1.79 1.69 1nwbA4 LYS 11 HG2 0.05 -0.04 -0.72 -0.04 1.46 0.71 1nwbA4 LYS 11 HG3 0.02 -0.00 -0.14 -0.04 1.46 1.29 1nwbA4 LYS 11 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1nwbA4 LYS 11 HD3 -0.03 0.02 0.11 -0.04 1.68 1.75 1nwbA4 LYS 11 HE2 0.12 0.08 -0.00 -0.04 2.99 3.15 1nwbA4 LYS 11 HE3 0.06 -0.04 -0.03 -0.04 2.99 2.94 1nwbA4 VAL 12 H 0.31 0.26 0.12 -0.55 8.24 8.38 1nwbA4 VAL 12 HA 0.05 0.09 1.07 -0.75 4.13 4.58 1nwbA4 VAL 12 HB 0.43 0.01 -0.04 -0.04 2.12 2.47 1nwbA4 VAL 12 HG13 -0.15 0.01 -0.04 -0.04 0.97 0.74 1nwbA4 VAL 12 HG23 0.16 -0.02 0.15 -0.04 0.95 1.19 1nwbA4 THR 13 H 0.05 0.21 0.16 -0.55 8.28 8.15 1nwbA4 THR 13 HA 0.04 0.14 0.42 -0.75 4.39 4.24 1nwbA4 THR 13 HB 0.04 0.02 0.18 -0.04 4.32 4.51 1nwbA4 THR 13 HG23 0.03 0.05 0.04 -0.04 1.22 1.30 1nwbA4 ASP 14 H 0.03 0.22 0.22 -0.55 8.40 8.33 1nwbA4 ASP 14 HA 0.02 0.13 0.45 -0.75 4.63 4.47 1nwbA4 ASP 14 HB2 0.02 -0.01 0.17 -0.04 2.71 2.85 1nwbA4 ASP 14 HB3 0.02 0.06 0.00 -0.04 2.70 2.74 1nwbA4 LYS 15 H 0.03 0.02 -0.28 -0.55 8.42 7.64 1nwbA4 LYS 15 HA 0.02 0.14 0.36 -0.75 4.32 4.09 1nwbA4 LYS 15 HB2 0.05 -0.08 0.09 -0.04 1.87 1.88 1nwbA4 LYS 15 HB3 0.10 0.13 -0.01 -0.04 1.79 1.97 1nwbA4 LYS 15 HG2 0.06 0.05 -0.01 -0.04 1.46 1.52 1nwbA4 LYS 15 HG3 0.08 0.05 -0.01 -0.04 1.46 1.54 1nwbA4 LYS 15 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 1nwbA4 LYS 15 HD3 0.03 -0.09 -0.02 -0.04 1.68 1.55 1nwbA4 LYS 15 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1nwbA4 LYS 15 HE3 0.03 0.03 -0.01 -0.04 2.99 2.99 1nwbA4 ALA 16 H 0.04 0.10 -0.24 -0.55 8.40 7.75 1nwbA4 ALA 16 HA -0.11 0.17 0.48 -0.75 4.34 4.13 1nwbA4 ALA 16 HB3 0.08 0.01 0.12 -0.04 1.41 1.57 1nwbA4 VAL 17 H -0.08 0.51 -0.04 -0.55 8.24 8.08 1nwbA4 VAL 17 HA -0.23 0.06 0.38 -0.75 4.13 3.59 1nwbA4 VAL 17 HB -0.09 0.05 0.14 -0.04 2.12 2.17 1nwbA4 VAL 17 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.78 1nwbA4 VAL 17 HG23 -0.70 0.00 -0.01 -0.04 0.95 0.20 1nwbA4 GLU 18 H -0.05 0.86 -0.13 -0.55 8.60 8.74 1nwbA4 GLU 18 HA -0.05 0.03 0.50 -0.75 4.29 4.02 1nwbA4 GLU 18 HB2 -0.02 -0.06 0.14 -0.04 2.09 2.11 1nwbA4 GLU 18 HB3 -0.01 -0.01 0.16 -0.04 1.99 2.08 1nwbA4 GLU 18 HG2 -0.00 -0.18 -0.15 -0.04 2.34 1.97 1nwbA4 GLU 18 HG3 -0.03 0.17 0.04 -0.04 2.34 2.48 1nwbA4 GLU 19 H -0.14 0.19 -1.08 -0.55 8.60 7.03 1nwbA4 GLU 19 HA -0.13 0.09 0.71 -0.75 4.29 4.21 1nwbA4 GLU 19 HB2 -0.29 0.06 0.12 -0.04 2.09 1.93 1nwbA4 GLU 19 HB3 -0.44 0.06 0.30 -0.04 1.99 1.87 1nwbA4 GLU 19 HG2 -2.51 -0.00 -0.04 -0.04 2.34 -0.25 1nwbA4 GLU 19 HG3 -0.59 -0.04 -0.25 -0.04 2.34 1.42 1nwbA4 ILE 20 H -0.13 0.40 -0.19 -0.55 8.25 7.78 1nwbA4 ILE 20 HA -0.06 0.13 0.69 -0.75 4.18 4.18 1nwbA4 ILE 20 HB -0.07 0.10 0.02 -0.04 1.89 1.90 1nwbA4 ILE 20 HG12 -0.14 0.16 0.18 -0.04 1.49 1.65 1nwbA4 ILE 20 HG13 -0.10 -0.09 -0.09 -0.04 1.21 0.89 1nwbA4 ILE 20 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 1nwbA4 ILE 20 HD13 -0.14 -0.03 -0.21 -0.04 0.88 0.45 1nwbA4 LYS 21 H -0.07 0.28 -0.11 -0.55 8.42 7.97 1nwbA4 LYS 21 HA -0.04 0.10 0.40 -0.75 4.32 4.03 1nwbA4 LYS 21 HB2 -0.04 0.08 0.10 -0.04 1.87 1.97 1nwbA4 LYS 21 HB3 -0.03 0.02 0.02 -0.04 1.79 1.76 1nwbA4 LYS 21 HG2 -0.02 0.06 0.02 -0.04 1.46 1.47 1nwbA4 LYS 21 HG3 -0.04 0.01 0.03 -0.04 1.46 1.42 1nwbA4 LYS 21 HD2 -0.03 -0.06 -0.00 -0.04 1.69 1.56 1nwbA4 LYS 21 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 1nwbA4 LYS 21 HE2 -0.00 0.06 -0.00 -0.04 2.99 3.01 1nwbA4 LYS 21 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.85 1nwbA4 LYS 22 H -0.06 0.22 -0.47 -0.55 8.42 7.55 1nwbA4 LYS 22 HA -0.04 0.09 0.50 -0.75 4.32 4.11 1nwbA4 LYS 22 HB2 -0.03 -0.00 0.07 -0.04 1.87 1.86 1nwbA4 LYS 22 HB3 -0.04 0.05 0.08 -0.04 1.79 1.83 1nwbA4 LYS 22 HG2 -0.06 0.01 0.10 -0.04 1.46 1.46 1nwbA4 LYS 22 HG3 -0.05 0.07 -0.08 -0.04 1.46 1.35 1nwbA4 LYS 22 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.56 1nwbA4 LYS 22 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1nwbA4 LYS 22 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1nwbA4 LYS 22 HE3 -0.02 -0.02 -0.55 -0.04 2.99 2.36 1nwbA4 VAL 23 H -0.05 0.11 -0.50 -0.55 8.24 7.25 1nwbA4 VAL 23 HA -0.03 0.12 0.56 -0.75 4.13 4.02 1nwbA4 VAL 23 HB -0.01 0.01 0.28 -0.04 2.12 2.36 1nwbA4 VAL 23 HG13 0.15 -0.03 -0.06 -0.04 0.97 0.99 1nwbA4 VAL 23 HG23 0.05 0.02 0.06 -0.04 0.95 1.04 1nwbA4 ALA 24 H -0.08 0.73 -0.00 -0.55 8.40 8.50 1nwbA4 ALA 24 HA -0.29 0.05 0.52 -0.75 4.34 3.86 1nwbA4 ALA 24 HB3 -0.08 -0.02 0.01 -0.04 1.41 1.28 1nwbA4 GLN 25 H -0.07 0.60 -0.11 -0.55 8.47 8.34 1nwbA4 GLN 25 HA -0.06 0.06 0.37 -0.75 4.36 3.98 1nwbA4 GLN 25 HB2 -0.05 0.09 0.28 -0.04 2.15 2.43 1nwbA4 GLN 25 HB3 -0.04 -0.04 -0.02 -0.04 2.02 1.88 1nwbA4 GLN 25 HG2 -0.03 -0.06 0.06 -0.04 2.40 2.33 1nwbA4 GLN 25 HG3 -0.04 0.07 0.10 -0.04 2.39 2.48 1nwbA4 GLN 25 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 1nwbA4 GLN 25 HE22 -0.02 -0.05 -0.03 -0.04 7.69 7.55 1nwbA4 GLU 26 H -0.08 0.35 -0.43 -0.55 8.60 7.89 1nwbA4 GLU 26 HA -0.05 0.04 0.45 -0.75 4.29 3.97 1nwbA4 GLU 26 HB2 -0.04 0.13 0.15 -0.04 2.09 2.29 1nwbA4 GLU 26 HB3 -0.06 0.08 0.02 -0.04 1.99 1.99 1nwbA4 GLU 26 HG2 -0.03 -0.03 0.15 -0.04 2.34 2.39 1nwbA4 GLU 26 HG3 -0.02 -0.03 0.07 -0.04 2.34 2.32 1nwbA4 ASN 27 H -0.16 0.31 -0.72 -0.55 8.53 7.41 1nwbA4 ASN 27 HA -0.13 0.16 0.86 -0.75 4.76 4.89 1nwbA4 ASN 27 HB2 -0.45 0.01 0.22 -0.04 2.88 2.63 1nwbA4 ASN 27 HB3 -0.34 -0.07 0.16 -0.04 2.79 2.49 1nwbA4 ASN 27 HD21 -0.69 0.42 0.10 -0.04 7.03 6.82 1nwbA4 ASN 27 HD22 -0.46 -0.09 0.00 -0.04 7.74 7.16 1nwbA4 ASN 28 H -0.09 0.40 -0.35 -0.55 8.53 7.95 1nwbA4 ASN 28 HA -0.05 0.05 0.31 -0.75 4.76 4.32 1nwbA4 ASN 28 HB2 -0.04 -0.02 -0.31 -0.04 2.88 2.47 1nwbA4 ASN 28 HB3 -0.04 0.06 0.16 -0.04 2.79 2.93 1nwbA4 ASN 28 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.96 1nwbA4 ASN 28 HD22 -0.02 -0.06 0.02 -0.04 7.74 7.64 1nwbA4 ILE 29 H -0.11 0.68 -0.35 -0.55 8.25 7.92 1nwbA4 ILE 29 HA -0.05 0.14 0.80 -0.75 4.18 4.32 1nwbA4 ILE 29 HB -0.17 -0.03 0.04 -0.04 1.89 1.69 1nwbA4 ILE 29 HG12 -0.05 -0.00 -0.06 -0.04 1.49 1.34 1nwbA4 ILE 29 HG13 -0.13 0.33 -0.17 -0.04 1.21 1.20 1nwbA4 ILE 29 HG23 -0.03 -0.02 -0.29 -0.04 0.93 0.55 1nwbA4 ILE 29 HD13 -0.10 -0.01 -0.03 -0.04 0.88 0.69 1nwbA4 GLU 30 H -0.02 0.17 0.10 -0.55 8.60 8.31 1nwbA4 GLU 30 HA -0.02 0.23 0.89 -0.75 4.29 4.63 1nwbA4 GLU 30 HB2 -0.01 0.02 0.01 -0.04 2.09 2.06 1nwbA4 GLU 30 HB3 -0.00 0.00 0.08 -0.04 1.99 2.03 1nwbA4 GLU 30 HG2 -0.01 -0.01 0.09 -0.04 2.34 2.37 1nwbA4 GLU 30 HG3 -0.02 0.05 0.00 -0.04 2.34 2.34 1nwbA4 ASN 31 H -0.01 0.01 -0.22 -0.55 8.53 7.77 1nwbA4 ASN 31 HA 0.02 0.31 0.74 -0.75 4.76 5.07 1nwbA4 ASN 31 HB2 0.01 0.00 -0.20 -0.04 2.88 2.65 1nwbA4 ASN 31 HB3 0.02 -0.03 0.15 -0.04 2.79 2.89 1nwbA4 ASN 31 HD21 0.04 -0.08 -0.14 -0.04 7.03 6.80 1nwbA4 ASN 31 HD22 0.03 0.13 -0.03 -0.04 7.74 7.83 1nwbA4 PRO 32 HA 0.06 0.15 0.50 -0.51 4.44 4.64 1nwbA4 PRO 32 HB2 0.04 -0.01 -0.11 -0.04 2.28 2.17 1nwbA4 PRO 32 HB3 0.02 0.06 0.02 -0.04 2.02 2.07 1nwbA4 PRO 32 HG2 -0.02 -0.01 -0.10 -0.04 2.03 1.86 1nwbA4 PRO 32 HG3 -0.03 0.10 -0.17 -0.04 2.03 1.89 1nwbA4 PRO 32 HD2 0.01 0.12 0.11 -0.04 3.68 3.87 1nwbA4 PRO 32 HD3 -0.01 0.15 -0.29 -0.04 3.65 3.46 1nwbA4 ILE 33 H 0.11 0.14 0.11 -0.55 8.25 8.06 1nwbA4 ILE 33 HA 0.04 0.40 0.77 -0.75 4.18 4.64 1nwbA4 ILE 33 HB 0.06 -0.03 0.01 -0.04 1.89 1.88 1nwbA4 ILE 33 HG12 0.05 -0.05 -0.23 -0.04 1.49 1.22 1nwbA4 ILE 33 HG13 0.05 0.14 -0.80 -0.04 1.21 0.56 1nwbA4 ILE 33 HG23 0.03 -0.02 -0.39 -0.04 0.93 0.51 1nwbA4 ILE 33 HD13 0.05 0.02 -0.19 -0.04 0.88 0.72 1nwbA4 LEU 34 H 0.00 0.47 0.17 -0.55 8.37 8.47 1nwbA4 LEU 34 HA 0.00 0.13 0.70 -0.75 4.35 4.43 1nwbA4 LEU 34 HB2 -0.07 -0.01 0.17 -0.04 1.64 1.69 1nwbA4 LEU 34 HB3 -0.02 0.01 -0.04 -0.04 1.64 1.55 1nwbA4 LEU 34 HG -0.07 0.01 -0.11 -0.04 1.64 1.42 1nwbA4 LEU 34 HD13 0.02 -0.02 -0.28 -0.04 0.93 0.61 1nwbA4 LEU 34 HD23 -0.07 0.01 -0.14 -0.04 0.89 0.65 1nwbA4 ARG 35 H -0.02 0.33 0.27 -0.55 8.46 8.48 1nwbA4 ARG 35 HA -0.02 0.15 0.79 -0.75 4.34 4.50 1nwbA4 ARG 35 HB2 -0.01 -0.00 -0.04 -0.04 1.90 1.80 1nwbA4 ARG 35 HB3 -0.03 0.05 0.10 -0.04 1.80 1.88 1nwbA4 ARG 35 HG2 -0.01 0.02 -0.31 -0.04 1.67 1.33 1nwbA4 ARG 35 HG3 -0.00 -0.04 -0.16 -0.04 1.67 1.43 1nwbA4 ARG 35 HD2 0.01 -0.08 -0.11 -0.04 3.22 3.00 1nwbA4 ARG 35 HD3 -0.01 0.04 -0.06 -0.04 3.22 3.15 1nwbA4 ILE 36 H -0.05 0.28 0.17 -0.55 8.25 8.10 1nwbA4 ILE 36 HA 0.01 0.22 0.63 -0.75 4.18 4.28 1nwbA4 ILE 36 HB -0.10 0.04 0.24 -0.04 1.89 2.03 1nwbA4 ILE 36 HG12 0.05 0.02 -0.10 -0.04 1.49 1.41 1nwbA4 ILE 36 HG13 0.06 0.05 -0.16 -0.04 1.21 1.12 1nwbA4 ILE 36 HG23 -0.03 -0.04 -0.22 -0.04 0.93 0.59 1nwbA4 ILE 36 HD13 -0.23 0.02 -0.14 -0.04 0.88 0.49 1nwbA4 ARG 37 H 0.07 0.36 0.09 -0.55 8.46 8.43 1nwbA4 ARG 37 HA 0.05 -0.02 0.70 -0.75 4.34 4.31 1nwbA4 ARG 37 HB2 -0.01 0.03 -0.31 -0.04 1.90 1.56 1nwbA4 ARG 37 HB3 -0.02 0.07 -0.10 -0.04 1.80 1.71 1nwbA4 ARG 37 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 1nwbA4 ARG 37 HG3 0.01 -0.04 0.05 -0.04 1.67 1.65 1nwbA4 ARG 37 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.08 1nwbA4 ARG 37 HD3 -0.02 0.00 -0.09 -0.04 3.22 3.06 1nwbA4 VAL 38 H 0.05 0.06 0.04 -0.55 8.24 7.84 1nwbA4 VAL 38 HA -0.00 0.03 0.36 -0.75 4.13 3.77 1nwbA4 VAL 38 HB -0.16 -0.01 0.03 -0.04 2.12 1.95 1nwbA4 VAL 38 HG13 -0.28 0.03 -0.17 -0.04 0.97 0.52 1nwbA4 VAL 38 HG23 -0.05 -0.01 -0.03 -0.04 0.95 0.82 1nwbA4 VAL 39 H -0.10 0.17 0.21 -0.55 8.24 7.97 1nwbA4 VAL 39 HA -0.07 0.20 0.80 -0.75 4.13 4.30 1nwbA4 VAL 39 HB -0.07 0.05 0.16 -0.04 2.12 2.21 1nwbA4 VAL 39 HG13 -0.05 0.01 0.26 -0.04 0.97 1.15 1nwbA4 VAL 39 HG23 -0.04 -0.00 -0.07 -0.04 0.95 0.79 1nwbA4 PRO 40 HA -0.13 0.11 0.41 -0.51 4.44 4.31 1nwbA4 PRO 40 HB2 -0.07 -0.01 0.18 -0.04 2.28 2.33 1nwbA4 PRO 40 HB3 -0.11 0.02 0.04 -0.04 2.02 1.94 1nwbA4 PRO 40 HG2 -0.06 0.01 0.10 -0.04 2.03 2.03 1nwbA4 PRO 40 HG3 -0.08 0.04 0.06 -0.04 2.03 2.01 1nwbA4 PRO 40 HD2 -0.06 0.07 0.14 -0.04 3.68 3.78 1nwbA4 PRO 40 HD3 -0.08 0.38 0.28 -0.04 3.65 4.19 1nwbA4 GLY 41 H -0.05 0.63 0.08 -0.55 8.43 8.54 1nwbA4 GLY 41 HA2 -0.02 0.07 0.83 -0.51 4.01 4.37 1nwbA4 GLY 41 HA3 -0.01 -0.00 0.28 -0.51 4.01 3.78 1nwbA4 GLY 42 H -0.02 0.08 -0.00 -0.55 8.43 7.95 1nwbA4 GLY 42 HA2 0.02 -0.09 0.45 -0.51 4.01 3.88 1nwbA4 GLY 42 HA3 0.06 0.31 0.71 -0.51 4.01 4.58 1nwbA4 CYS 43 H 0.00 0.13 0.13 -0.55 8.50 8.21 1nwbA4 CYS 43 HA -0.14 0.18 0.43 -0.75 4.58 4.31 1nwbA4 CYS 43 HB2 -0.04 0.06 0.10 -0.04 2.97 3.04 1nwbA4 CYS 43 HB3 -0.05 -0.00 0.06 -0.04 2.97 2.93 1nwbA4 SER 44 H 0.09 -0.15 -0.28 -0.55 8.46 7.58 1nwbA4 SER 44 HA 0.14 0.26 0.91 -0.75 4.49 5.05 1nwbA4 SER 44 HB2 0.05 -0.09 0.08 -0.04 3.95 3.95 1nwbA4 SER 44 HB3 0.04 0.04 -0.05 -0.04 3.93 3.92 1nwbA4 GLY 45 H 0.12 -0.07 -0.02 -0.55 8.43 7.91 1nwbA4 GLY 45 HA2 -0.04 0.18 0.94 -0.51 4.01 4.58 1nwbA4 GLY 45 HA3 0.02 -0.04 0.33 -0.51 4.01 3.81 1nwbA4 PHE 46 H -0.38 0.26 0.13 -0.55 8.34 7.79 1nwbA4 PHE 46 HA -0.07 0.12 0.75 -0.75 4.62 4.67 1nwbA4 PHE 46 HB2 -0.14 -0.00 0.07 -0.04 3.15 3.04 1nwbA4 PHE 46 HB3 -0.07 0.40 -0.16 -0.04 3.06 3.19 1nwbA4 PHE 46 HD2 -0.16 -0.07 -0.45 -0.04 7.28 6.56 1nwbA4 PHE 46 HE2 -0.01 0.04 -0.11 -0.04 7.38 7.26 1nwbA4 PHE 46 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.28 1nwbA4 GLN 47 H -0.02 0.25 0.25 -0.55 8.47 8.40 1nwbA4 GLN 47 HA -0.24 0.21 0.90 -0.75 4.36 4.48 1nwbA4 GLN 47 HB2 0.08 -0.08 -0.17 -0.04 2.15 1.94 1nwbA4 GLN 47 HB3 -0.04 0.01 0.02 -0.04 2.02 1.97 1nwbA4 GLN 47 HG2 0.03 -0.06 0.09 -0.04 2.40 2.41 1nwbA4 GLN 47 HG3 0.18 -0.04 -0.00 -0.04 2.39 2.48 1nwbA4 GLN 47 HE21 0.10 -0.08 0.04 -0.04 6.97 7.00 1nwbA4 GLN 47 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 1nwbA4 TYR 48 H 0.14 0.14 0.00 -0.55 8.29 8.02 1nwbA4 TYR 48 HA -0.02 0.16 0.69 -0.75 4.56 4.63 1nwbA4 TYR 48 HB2 0.09 -0.03 0.08 -0.04 3.06 3.17 1nwbA4 TYR 48 HB3 0.05 -0.01 -0.08 -0.04 2.98 2.90 1nwbA4 TYR 48 HD2 0.06 -0.06 -0.16 -0.04 7.15 6.94 1nwbA4 TYR 48 HE2 0.07 0.00 -0.10 -0.04 6.85 6.79 1nwbA4 ALA 49 H -0.18 0.26 0.22 -0.55 8.40 8.15 1nwbA4 ALA 49 HA -1.64 0.03 0.58 -0.75 4.34 2.55 1nwbA4 ALA 49 HB3 -0.67 0.02 0.06 -0.04 1.41 0.78 1nwbA4 MET 50 H -0.62 0.15 0.16 -0.55 8.47 7.61 1nwbA4 MET 50 HA -0.08 0.40 0.96 -0.75 4.52 5.04 1nwbA4 MET 50 HB2 0.02 -0.12 -0.04 -0.04 2.15 1.98 1nwbA4 MET 50 HB3 0.07 0.03 -0.20 -0.04 2.03 1.88 1nwbA4 MET 50 HG2 0.41 -0.01 -0.04 -0.04 2.63 2.95 1nwbA4 MET 50 HG3 0.12 0.01 -0.36 -0.04 2.56 2.28 1nwbA4 MET 50 HE3 0.07 0.00 -0.06 -0.04 2.10 2.08 1nwbA4 GLY 51 H -0.00 0.15 0.26 -0.55 8.43 8.29 1nwbA4 GLY 51 HA2 0.11 0.04 0.37 -0.51 4.01 4.02 1nwbA4 GLY 51 HA3 -0.01 0.14 0.32 -0.51 4.01 3.95 1nwbA4 PHE 52 H 0.33 0.15 0.10 -0.55 8.34 8.36 1nwbA4 PHE 52 HA -0.00 0.08 0.59 -0.75 4.62 4.54 1nwbA4 PHE 52 HB2 -0.00 0.04 0.08 -0.04 3.15 3.23 1nwbA4 PHE 52 HB3 -0.00 -0.06 0.10 -0.04 3.06 3.06 1nwbA4 PHE 52 HD2 0.01 0.03 -0.05 -0.04 7.28 7.23 1nwbA4 PHE 52 HE2 0.01 0.01 -0.01 -0.04 7.38 7.36 1nwbA4 PHE 52 HZ 0.01 0.00 0.00 -0.04 7.32 7.30 1nwbA4 ASP 53 H 0.03 0.23 0.32 -0.55 8.40 8.43 1nwbA4 ASP 53 HA -0.17 0.14 0.57 -0.75 4.63 4.42 1nwbA4 ASP 53 HB2 -0.02 -0.13 0.15 -0.04 2.71 2.67 1nwbA4 ASP 53 HB3 -0.05 0.01 0.09 -0.04 2.70 2.71 1nwbA4 ASP 54 H -0.03 0.09 0.15 -0.55 8.40 8.06 1nwbA4 ASP 54 HA 0.06 0.13 0.42 -0.75 4.63 4.49 1nwbA4 ASP 54 HB2 -0.00 -0.02 0.14 -0.04 2.71 2.79 1nwbA4 ASP 54 HB3 0.01 -0.01 0.02 -0.04 2.70 2.68 1nwbA4 THR 55 H 0.02 0.15 -0.01 -0.55 8.28 7.88 1nwbA4 THR 55 HA 0.04 0.14 0.35 -0.75 4.39 4.16 1nwbA4 THR 55 HB 0.02 0.04 -0.46 -0.04 4.32 3.88 1nwbA4 THR 55 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.02 1nwbA4 VAL 56 H 0.02 0.15 0.10 -0.55 8.24 7.96 1nwbA4 VAL 56 HA 0.03 0.07 0.58 -0.75 4.13 4.05 1nwbA4 VAL 56 HB 0.03 -0.00 0.07 -0.04 2.12 2.18 1nwbA4 VAL 56 HG13 0.02 0.04 -0.08 -0.04 0.97 0.91 1nwbA4 VAL 56 HG23 0.04 -0.03 0.01 -0.04 0.95 0.93 1nwbA4 GLU 57 H 0.03 0.06 0.12 -0.55 8.60 8.26 1nwbA4 GLU 57 HA 0.02 0.23 0.60 -0.75 4.29 4.39 1nwbA4 GLU 57 HB2 0.05 -0.11 -0.10 -0.04 2.09 1.89 1nwbA4 GLU 57 HB3 0.03 0.02 0.06 -0.04 1.99 2.06 1nwbA4 GLU 57 HG2 0.02 0.06 -0.11 -0.04 2.34 2.27 1nwbA4 GLU 57 HG3 0.03 -0.02 -0.03 -0.04 2.34 2.29 1nwbA4 GLU 58 H 0.03 0.18 0.08 -0.55 8.60 8.35 1nwbA4 GLU 58 HA 0.02 0.20 0.61 -0.75 4.29 4.35 1nwbA4 GLU 58 HB2 0.02 0.02 0.10 -0.04 2.09 2.18 1nwbA4 GLU 58 HB3 0.02 0.01 0.09 -0.04 1.99 2.07 1nwbA4 GLU 58 HG2 0.01 0.00 0.09 -0.04 2.34 2.40 1nwbA4 GLU 58 HG3 0.01 0.01 0.17 -0.04 2.34 2.50 1nwbA4 GLY 59 H 0.04 -0.06 -0.83 -0.55 8.43 7.05 1nwbA4 GLY 59 HA2 0.04 0.13 0.31 -0.51 4.01 3.98 1nwbA4 GLY 59 HA3 0.06 0.06 0.35 -0.51 4.01 3.97 1nwbA4 ASP 60 H 0.06 0.31 -0.00 -0.55 8.40 8.22 1nwbA4 ASP 60 HA 0.16 0.31 1.02 -0.75 4.63 5.37 1nwbA4 ASP 60 HB2 0.06 -0.20 0.04 -0.04 2.71 2.57 1nwbA4 ASP 60 HB3 0.07 0.06 -0.07 -0.04 2.70 2.72 1nwbA4 HIS 61 H 0.38 0.28 0.14 -0.55 8.41 8.67 1nwbA4 HIS 61 HA -0.00 0.12 0.46 -0.75 4.63 4.45 1nwbA4 HIS 61 HB2 0.33 -0.03 0.19 -0.04 3.26 3.71 1nwbA4 HIS 61 HB3 0.09 -0.04 -0.02 -0.04 3.20 3.19 1nwbA4 HIS 61 HD2 -1.08 -0.07 -0.17 -0.04 6.97 5.60 1nwbA4 HIS 61 HE1 -0.07 0.02 -0.07 -0.04 7.75 7.59 1nwbA4 VAL 62 H -0.00 0.22 0.40 -0.55 8.24 8.31 1nwbA4 VAL 62 HA 0.10 0.19 0.72 -0.75 4.13 4.39 1nwbA4 VAL 62 HB 0.02 0.06 0.26 -0.04 2.12 2.42 1nwbA4 VAL 62 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.90 1nwbA4 VAL 62 HG23 0.05 -0.03 -0.01 -0.04 0.95 0.92 1nwbA4 PHE 63 H 0.23 1.05 0.48 -0.55 8.34 9.55 1nwbA4 PHE 63 HA 0.03 0.14 1.05 -0.75 4.62 5.08 1nwbA4 PHE 63 HB2 0.07 0.03 -0.06 -0.04 3.15 3.16 1nwbA4 PHE 63 HB3 0.11 -0.11 0.10 -0.04 3.06 3.11 1nwbA4 PHE 63 HD2 0.04 0.00 -0.09 -0.04 7.28 7.19 1nwbA4 PHE 63 HE2 0.03 -0.10 0.12 -0.04 7.38 7.39 1nwbA4 PHE 63 HZ -0.01 -0.07 0.05 -0.04 7.32 7.25 1nwbA4 GLU 64 H 0.27 0.15 0.15 -0.55 8.60 8.62 1nwbA4 GLU 64 HA 0.17 0.09 0.63 -0.75 4.29 4.42 1nwbA4 GLU 64 HB2 0.11 -0.03 0.15 -0.04 2.09 2.28 1nwbA4 GLU 64 HB3 0.09 0.06 0.08 -0.04 1.99 2.18 1nwbA4 GLU 64 HG2 0.08 0.02 -0.01 -0.04 2.34 2.38 1nwbA4 GLU 64 HG3 0.08 -0.01 0.03 -0.04 2.34 2.41 1nwbA4 TYR 65 H 0.19 0.85 0.42 -0.55 8.29 9.20 1nwbA4 TYR 65 HA -0.02 0.21 0.89 -0.75 4.56 4.89 1nwbA4 TYR 65 HB2 -0.02 0.20 -0.15 -0.04 3.06 3.06 1nwbA4 TYR 65 HB3 -0.02 -0.12 0.03 -0.04 2.98 2.83 1nwbA4 TYR 65 HD2 -0.09 -0.00 -0.09 -0.04 7.15 6.93 1nwbA4 TYR 65 HE2 -0.15 0.03 -0.03 -0.04 6.85 6.66 1nwbA4 ASP 66 H 0.33 0.15 0.09 -0.55 8.40 8.42 1nwbA4 ASP 66 HA 0.07 0.11 0.44 -0.75 4.63 4.50 1nwbA4 ASP 66 HB2 0.12 -0.02 0.16 -0.04 2.71 2.93 1nwbA4 ASP 66 HB3 0.08 0.00 0.22 -0.04 2.70 2.95 1nwbA4 GLY 67 H 0.07 0.68 0.40 -0.55 8.43 9.04 1nwbA4 GLY 67 HA2 0.04 0.01 0.34 -0.51 4.01 3.89 1nwbA4 GLY 67 HA3 0.03 0.08 0.51 -0.51 4.01 4.13 1nwbA4 VAL 68 H 0.11 0.00 -0.59 -0.55 8.24 7.22 1nwbA4 VAL 68 HA 0.04 0.25 0.82 -0.75 4.13 4.49 1nwbA4 VAL 68 HB 0.02 -0.16 -0.18 -0.04 2.12 1.76 1nwbA4 VAL 68 HG13 -0.04 0.02 -0.10 -0.04 0.97 0.81 1nwbA4 VAL 68 HG23 -0.01 0.03 -0.35 -0.04 0.95 0.58 1nwbA4 LYS 69 H 0.05 0.63 0.19 -0.55 8.42 8.74 1nwbA4 LYS 69 HA 0.14 0.17 0.98 -0.75 4.32 4.85 1nwbA4 LYS 69 HB2 0.06 -0.01 -0.10 -0.04 1.87 1.79 1nwbA4 LYS 69 HB3 0.06 0.01 -0.05 -0.04 1.79 1.78 1nwbA4 LYS 69 HG2 0.09 -0.01 -0.03 -0.04 1.46 1.47 1nwbA4 LYS 69 HG3 0.09 -0.01 -0.08 -0.04 1.46 1.41 1nwbA4 LYS 69 HD2 0.05 0.05 -0.12 -0.04 1.69 1.63 1nwbA4 LYS 69 HD3 0.05 -0.05 -0.10 -0.04 1.68 1.54 1nwbA4 LYS 69 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.92 1nwbA4 LYS 69 HE3 0.05 0.01 -0.08 -0.04 2.99 2.93 1nwbA4 VAL 70 H 0.18 0.39 0.29 -0.55 8.24 8.55 1nwbA4 VAL 70 HA 0.03 -0.02 0.95 -0.75 4.13 4.33 1nwbA4 VAL 70 HB 0.30 0.17 0.07 -0.04 2.12 2.61 1nwbA4 VAL 70 HG13 -0.10 0.01 -0.06 -0.04 0.97 0.78 1nwbA4 VAL 70 HG23 -0.14 -0.04 -0.22 -0.04 0.95 0.52 1nwbA4 VAL 71 H -0.03 0.82 0.35 -0.55 8.24 8.83 1nwbA4 VAL 71 HA 0.09 0.52 0.77 -0.75 4.13 4.76 1nwbA4 VAL 71 HB 0.06 -0.10 -0.12 -0.04 2.12 1.92 1nwbA4 VAL 71 HG13 0.06 -0.03 -0.47 -0.04 0.97 0.49 1nwbA4 VAL 71 HG23 0.01 0.01 -0.29 -0.04 0.95 0.64 1nwbA4 ILE 72 H 0.09 0.23 0.16 -0.55 8.25 8.17 1nwbA4 ILE 72 HA -0.05 0.00 0.88 -0.75 4.18 4.26 1nwbA4 ILE 72 HB -0.03 -0.01 0.03 -0.04 1.89 1.84 1nwbA4 ILE 72 HG12 -0.45 0.12 -0.26 -0.04 1.49 0.87 1nwbA4 ILE 72 HG13 -0.11 -0.11 -0.69 -0.04 1.21 0.26 1nwbA4 ILE 72 HG23 -0.08 0.01 -0.11 -0.04 0.93 0.71 1nwbA4 ILE 72 HD13 -0.23 0.00 -0.18 -0.04 0.88 0.44 1nwbA4 ASP 73 H 0.01 0.36 0.21 -0.55 8.40 8.43 1nwbA4 ASP 73 HA 0.07 0.13 0.44 -0.75 4.63 4.52 1nwbA4 ASP 73 HB2 0.05 0.20 0.26 -0.04 2.71 3.17 1nwbA4 ASP 73 HB3 0.11 -0.38 0.12 -0.04 2.70 2.50 1nwbA4 PRO 74 HA 0.04 0.16 0.60 -0.51 4.44 4.73 1nwbA4 PRO 74 HB2 0.03 0.05 0.05 -0.04 2.28 2.36 1nwbA4 PRO 74 HB3 0.09 0.11 0.17 -0.04 2.02 2.34 1nwbA4 PRO 74 HG2 0.20 0.03 0.10 -0.04 2.03 2.32 1nwbA4 PRO 74 HG3 0.12 0.14 0.14 -0.04 2.03 2.39 1nwbA4 PRO 74 HD2 0.15 0.02 0.28 -0.04 3.68 4.09 1nwbA4 PRO 74 HD3 0.10 0.19 0.29 -0.04 3.65 4.19 1nwbA4 PHE 75 H 0.25 0.06 -0.06 -0.55 8.34 8.03 1nwbA4 PHE 75 HA 0.06 0.25 0.73 -0.75 4.62 4.91 1nwbA4 PHE 75 HB2 0.02 -0.06 0.10 -0.04 3.15 3.18 1nwbA4 PHE 75 HB3 0.03 0.05 -0.08 -0.04 3.06 3.02 1nwbA4 PHE 75 HD2 0.05 -0.02 -0.00 -0.04 7.28 7.27 1nwbA4 PHE 75 HE2 0.03 0.01 -0.01 -0.04 7.38 7.37 1nwbA4 PHE 75 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 1nwbA4 SER 76 H 0.14 -0.06 -0.22 -0.55 8.46 7.77 1nwbA4 SER 76 HA 0.17 0.23 0.60 -0.75 4.49 4.73 1nwbA4 SER 76 HB2 0.04 0.03 -0.06 -0.04 3.95 3.92 1nwbA4 SER 76 HB3 0.07 0.03 -0.09 -0.04 3.93 3.90 1nwbA4 MET 77 H 0.00 0.23 -0.39 -0.55 8.47 7.77 1nwbA4 MET 77 HA -0.17 0.02 0.31 -0.75 4.52 3.92 1nwbA4 MET 77 HB2 -0.11 0.08 0.16 -0.04 2.15 2.23 1nwbA4 MET 77 HB3 -0.48 -0.02 -0.07 -0.04 2.03 1.42 1nwbA4 MET 77 HG2 -0.12 0.07 -0.17 -0.04 2.63 2.37 1nwbA4 MET 77 HG3 -0.24 -0.05 -0.02 -0.04 2.56 2.21 1nwbA4 MET 77 HE3 -1.72 -0.02 -0.05 -0.04 2.10 0.28 1nwbA4 PRO 78 HA -0.10 0.08 0.45 -0.51 4.44 4.36 1nwbA4 PRO 78 HB2 -0.05 0.05 0.04 -0.04 2.28 2.27 1nwbA4 PRO 78 HB3 -0.06 -0.00 0.07 -0.04 2.02 1.99 1nwbA4 PRO 78 HG2 0.01 0.11 -0.03 -0.04 2.03 2.08 1nwbA4 PRO 78 HG3 -0.08 0.09 0.08 -0.04 2.03 2.08 1nwbA4 PRO 78 HD2 0.06 -0.07 -1.04 -0.04 3.68 2.59 1nwbA4 PRO 78 HD3 -0.07 0.20 -0.10 -0.04 3.65 3.64 1nwbA4 TYR 79 H 0.12 0.15 -1.15 -0.55 8.29 6.86 1nwbA4 TYR 79 HA 0.05 0.19 0.80 -0.75 4.56 4.85 1nwbA4 TYR 79 HB2 0.08 -0.03 0.06 -0.04 3.06 3.12 1nwbA4 TYR 79 HB3 0.16 -0.03 -0.08 -0.04 2.98 3.00 1nwbA4 TYR 79 HD2 0.20 0.10 -0.01 -0.04 7.15 7.40 1nwbA4 TYR 79 HE2 0.09 -0.01 -0.03 -0.04 6.85 6.86 1nwbA4 VAL 80 H -0.01 0.20 -0.04 -0.55 8.24 7.84 1nwbA4 VAL 80 HA -0.07 0.19 0.79 -0.75 4.13 4.29 1nwbA4 VAL 80 HB -0.28 -0.05 0.01 -0.04 2.12 1.77 1nwbA4 VAL 80 HG13 -1.06 -0.06 -0.37 -0.04 0.97 -0.56 1nwbA4 VAL 80 HG23 0.05 0.01 -0.18 -0.04 0.95 0.79 1nwbA4 ASN 81 H -0.08 0.05 -0.00 -0.55 8.53 7.96 1nwbA4 ASN 81 HA -0.11 0.02 0.42 -0.75 4.76 4.33 1nwbA4 ASN 81 HB2 -0.23 0.07 0.09 -0.04 2.88 2.77 1nwbA4 ASN 81 HB3 -0.09 0.00 0.00 -0.04 2.79 2.66 1nwbA4 ASN 81 HD21 -0.33 0.01 0.08 -0.04 7.03 6.75 1nwbA4 ASN 81 HD22 0.02 -0.06 0.08 -0.04 7.74 7.74 1nwbA4 GLY 82 H -0.02 0.14 0.21 -0.55 8.43 8.21 1nwbA4 GLY 82 HA2 -0.01 -0.06 0.30 -0.51 4.01 3.73 1nwbA4 GLY 82 HA3 -0.02 -0.01 0.35 -0.51 4.01 3.82 1nwbA4 ALA 83 H -0.14 0.25 -0.09 -0.55 8.40 7.88 1nwbA4 ALA 83 HA -0.09 0.04 0.65 -0.75 4.34 4.19 1nwbA4 ALA 83 HB3 -0.08 0.05 -0.17 -0.04 1.41 1.17 1nwbA4 GLU 84 H -0.12 0.25 0.23 -0.55 8.60 8.42 1nwbA4 GLU 84 HA -0.44 0.24 1.10 -0.75 4.29 4.44 1nwbA4 GLU 84 HB2 -0.08 -0.01 0.12 -0.04 2.09 2.08 1nwbA4 GLU 84 HB3 -0.08 -0.11 0.13 -0.04 1.99 1.88 1nwbA4 GLU 84 HG2 -0.08 -0.06 -0.01 -0.04 2.34 2.15 1nwbA4 GLU 84 HG3 -0.17 -0.07 -0.17 -0.04 2.34 1.89 1nwbA4 LEU 85 H -0.12 0.26 0.26 -0.55 8.37 8.22 1nwbA4 LEU 85 HA 0.05 0.13 1.11 -0.75 4.35 4.89 1nwbA4 LEU 85 HB2 0.15 0.04 -0.03 -0.04 1.64 1.76 1nwbA4 LEU 85 HB3 0.12 -0.01 -0.01 -0.04 1.64 1.70 1nwbA4 LEU 85 HG 0.23 -0.13 -0.02 -0.04 1.64 1.68 1nwbA4 LEU 85 HD13 0.27 0.00 -0.47 -0.04 0.93 0.69 1nwbA4 LEU 85 HD23 0.29 0.07 -0.09 -0.04 0.89 1.11 1nwbA4 ASP 86 H 0.06 0.38 0.31 -0.55 8.40 8.60 1nwbA4 ASP 86 HA 0.08 -0.07 0.91 -0.75 4.63 4.80 1nwbA4 ASP 86 HB2 0.03 0.00 0.09 -0.04 2.71 2.78 1nwbA4 ASP 86 HB3 0.03 0.03 0.01 -0.04 2.70 2.73 1nwbA4 TYR 87 H 0.19 0.01 0.18 -0.55 8.29 8.13 1nwbA4 TYR 87 HA 0.02 -0.04 0.81 -0.75 4.56 4.59 1nwbA4 TYR 87 HB2 0.05 -0.04 0.09 -0.04 3.06 3.12 1nwbA4 TYR 87 HB3 -0.01 -0.15 -0.02 -0.04 2.98 2.76 1nwbA4 TYR 87 HD2 -0.11 -0.19 -0.21 -0.04 7.15 6.60 1nwbA4 TYR 87 HE2 -0.70 -0.14 -0.09 -0.04 6.85 5.88 1nwbA4 VAL 88 H -0.48 0.17 -0.07 -0.55 8.24 7.31 1nwbA4 VAL 88 HA -0.14 0.08 0.42 -0.75 4.13 3.73 1nwbA4 VAL 88 HB -0.34 -0.15 -0.09 -0.04 2.12 1.49 1nwbA4 VAL 88 HG13 -0.15 -0.01 -0.16 -0.04 0.97 0.62 1nwbA4 VAL 88 HG23 -0.10 0.03 -0.14 -0.04 0.95 0.70 1nwbA4 VAL 89 H -0.09 0.22 0.15 -0.55 8.24 7.96 1nwbA4 VAL 89 HA -0.04 0.08 1.01 -0.75 4.13 4.43 1nwbA4 VAL 89 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 1nwbA4 VAL 89 HG13 0.05 -0.00 -0.02 -0.04 0.97 0.95 1nwbA4 VAL 89 HG23 0.10 0.03 -0.21 -0.04 0.95 0.83 1nwbA4 ASP 90 H -0.00 0.21 0.21 -0.55 8.40 8.27 1nwbA4 ASP 90 HA 0.03 0.15 0.50 -0.75 4.63 4.56 1nwbA4 ASP 90 HB2 -0.01 -0.02 -0.20 -0.04 2.71 2.44 1nwbA4 ASP 90 HB3 0.04 -0.04 0.07 -0.04 2.70 2.73 1nwbA4 PHE 91 H 0.17 0.12 0.10 -0.55 8.34 8.17 1nwbA4 PHE 91 HA -0.01 0.07 0.31 -0.75 4.62 4.24 1nwbA4 PHE 91 HB2 -0.02 -0.01 -0.12 -0.04 3.15 2.96 1nwbA4 PHE 91 HB3 -0.01 0.13 -0.06 -0.04 3.06 3.08 1nwbA4 PHE 91 HD2 -0.00 0.04 0.04 -0.04 7.28 7.31 1nwbA4 PHE 91 HE2 0.00 0.03 0.01 -0.04 7.38 7.38 1nwbA4 PHE 91 HZ 0.00 0.02 0.01 -0.04 7.32 7.31 1nwbA4 MET 92 H -0.20 0.13 0.12 -0.55 8.47 7.97 1nwbA4 MET 92 HA -0.13 0.15 0.68 -0.75 4.52 4.46 1nwbA4 MET 92 HB2 -0.38 -0.05 0.15 -0.04 2.15 1.83 1nwbA4 MET 92 HB3 -0.07 0.06 0.22 -0.04 2.03 2.19 1nwbA4 MET 92 HG2 -0.18 0.03 0.06 -0.04 2.63 2.50 1nwbA4 MET 92 HG3 -0.36 -0.04 0.02 -0.04 2.56 2.14 1nwbA4 MET 92 HE3 -0.10 -0.01 0.03 -0.04 2.10 1.98 1nwbA4 GLY 93 H 0.09 0.55 -0.56 -0.55 8.43 7.95 1nwbA4 GLY 93 HA2 0.10 -0.08 0.38 -0.51 4.01 3.89 1nwbA4 GLY 93 HA3 0.09 0.14 0.72 -0.51 4.01 4.46 1nwbA4 GLY 94 H 0.05 0.00 0.22 -0.55 8.43 8.16 1nwbA4 GLY 94 HA2 -0.12 -0.03 0.17 -0.51 4.01 3.52 1nwbA4 GLY 94 HA3 -0.28 0.06 -0.06 -0.51 4.01 3.23 1nwbA4 GLY 95 H -0.46 -0.09 -0.07 -0.55 8.43 7.25 1nwbA4 GLY 95 HA2 -0.65 0.29 0.80 -0.51 4.01 3.94 1nwbA4 GLY 95 HA3 -0.28 -0.02 0.33 -0.51 4.01 3.53 1nwbA4 PHE 96 H 0.11 0.24 0.14 -0.55 8.34 8.28 1nwbA4 PHE 96 HA -0.04 0.09 1.03 -0.75 4.62 4.94 1nwbA4 PHE 96 HB2 0.07 -0.06 -0.22 -0.04 3.15 2.90 1nwbA4 PHE 96 HB3 0.16 0.14 -0.07 -0.04 3.06 3.25 1nwbA4 PHE 96 HD2 0.19 0.01 0.00 -0.04 7.28 7.44 1nwbA4 PHE 96 HE2 0.14 0.10 0.02 -0.04 7.38 7.60 1nwbA4 PHE 96 HZ 0.17 0.11 0.02 -0.04 7.32 7.57 1nwbA4 THR 97 H 0.12 0.52 0.20 -0.55 8.28 8.57 1nwbA4 THR 97 HA 0.04 0.11 0.88 -0.75 4.39 4.67 1nwbA4 THR 97 HB -0.01 0.09 0.05 -0.04 4.32 4.41 1nwbA4 THR 97 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 1nwbA4 ILE 98 H 0.04 0.27 0.24 -0.55 8.25 8.24 1nwbA4 ILE 98 HA 0.07 0.07 1.18 -0.75 4.18 4.75 1nwbA4 ILE 98 HB 0.29 -0.07 -0.01 -0.04 1.89 2.06 1nwbA4 ILE 98 HG12 0.20 -0.00 -0.10 -0.04 1.49 1.55 1nwbA4 ILE 98 HG13 0.05 0.14 0.10 -0.04 1.21 1.46 1nwbA4 ILE 98 HG23 0.20 -0.01 0.12 -0.04 0.93 1.19 1nwbA4 ILE 98 HD13 -0.00 -0.01 -0.22 -0.04 0.88 0.61 1nwbA4 ARG 99 H 0.01 0.40 0.20 -0.55 8.46 8.52 1nwbA4 ARG 99 HA 0.00 0.21 1.11 -0.75 4.34 4.90 1nwbA4 ARG 99 HB2 -0.00 -0.10 0.06 -0.04 1.90 1.82 1nwbA4 ARG 99 HB3 -0.01 0.02 0.06 -0.04 1.80 1.83 1nwbA4 ARG 99 HG2 -0.01 0.07 0.03 -0.04 1.67 1.71 1nwbA4 ARG 99 HG3 -0.01 0.06 -0.03 -0.04 1.67 1.64 1nwbA4 ARG 99 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.14 1nwbA4 ARG 99 HD3 -0.00 -0.07 -0.06 -0.04 3.22 3.05 1nwbA4 ASN 100 H 0.01 0.16 0.12 -0.55 8.53 8.28 1nwbA4 ASN 100 HA -0.00 0.19 0.76 -0.75 4.76 4.96 1nwbA4 ASN 100 HB2 0.04 -0.04 0.12 -0.04 2.88 2.96 1nwbA4 ASN 100 HB3 0.02 0.02 -0.05 -0.04 2.79 2.75 1nwbA4 ASN 100 HD21 0.14 -0.09 -0.02 -0.04 7.03 7.02 1nwbA4 ASN 100 HD22 0.15 0.13 0.01 -0.04 7.74 7.99 1nwbA4 PRO 101 HA -0.00 0.12 0.35 -0.51 4.44 4.40 1nwbA4 PRO 101 HB2 -0.01 0.01 0.09 -0.04 2.28 2.34 1nwbA4 PRO 101 HB3 -0.01 0.00 0.07 -0.04 2.02 2.05 1nwbA4 PRO 101 HG2 -0.01 0.04 0.12 -0.04 2.03 2.14 1nwbA4 PRO 101 HG3 -0.02 0.08 0.15 -0.04 2.03 2.20 1nwbA4 PRO 101 HD2 -0.01 0.13 0.19 -0.04 3.68 3.96 1nwbA4 PRO 101 HD3 -0.02 0.15 0.34 -0.04 3.65 4.09