============================================================================= 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 -5.095 4.701 1.669 -99.200 -91.000 PHE 10 1.000 -1.860 5.826 -3.405 -99.200 -91.000 PHE 46 1.000 15.017 14.094 -3.266 -99.200 -91.000 TYR 48 0.840 5.224 10.212 -1.204 -99.200 -91.000 PHE 52 1.000 7.753 -7.211 5.181 -99.200 -91.000 HIS 61 0.900 -6.977 7.939 7.271 -99.200 -91.000 PHE 63 1.000 -7.839 3.099 -0.021 -99.200 -91.000 TYR 65 0.840 -4.806 -1.417 -2.787 -99.200 -91.000 PHE 75 1.000 2.687 15.115 10.366 -99.200 -91.000 TYR 79 0.840 4.697 15.471 1.879 -99.200 -91.000 TYR 87 0.840 7.096 -0.032 -5.075 -99.200 -91.000 PHE 91 1.000 19.658 -5.465 -12.858 -99.200 -91.000 PHE 96 1.000 10.807 2.324 -3.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwbA7 MET 1 H 0.00 0.00 -0.10 -0.55 8.47 7.82 1nwbA7 MET 1 HA 0.00 -0.08 0.18 -0.75 4.52 3.86 1nwbA7 MET 1 HB2 0.00 -0.01 0.06 -0.04 2.15 2.17 1nwbA7 MET 1 HB3 0.00 0.02 0.11 -0.04 2.03 2.12 1nwbA7 MET 1 HG2 0.00 -0.01 0.01 -0.04 2.63 2.59 1nwbA7 MET 1 HG3 0.00 -0.02 0.03 -0.04 2.56 2.53 1nwbA7 MET 1 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 1nwbA7 GLN 2 H 0.00 0.09 0.08 -0.55 8.47 8.10 1nwbA7 GLN 2 HA 0.00 0.00 0.35 -0.75 4.36 3.97 1nwbA7 GLN 2 HB2 0.00 0.04 -0.43 -0.04 2.15 1.72 1nwbA7 GLN 2 HB3 0.00 0.04 0.38 -0.04 2.02 2.39 1nwbA7 GLN 2 HG2 0.00 0.00 0.02 -0.04 2.40 2.38 1nwbA7 GLN 2 HG3 0.00 -0.04 0.02 -0.04 2.39 2.34 1nwbA7 GLN 2 HE21 0.00 -0.04 -0.07 -0.04 6.97 6.82 1nwbA7 GLN 2 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 1nwbA7 GLU 3 H 0.01 0.15 0.12 -0.55 8.60 8.34 1nwbA7 GLU 3 HA 0.01 0.23 0.86 -0.75 4.29 4.64 1nwbA7 GLU 3 HB2 0.01 -0.07 -0.09 -0.04 2.09 1.89 1nwbA7 GLU 3 HB3 0.01 0.03 -0.10 -0.04 1.99 1.89 1nwbA7 GLU 3 HG2 0.01 0.09 0.02 -0.04 2.34 2.42 1nwbA7 GLU 3 HG3 0.00 0.02 -0.45 -0.04 2.34 1.87 1nwbA7 GLN 4 H 0.01 0.24 0.12 -0.55 8.47 8.29 1nwbA7 GLN 4 HA 0.01 0.20 0.99 -0.75 4.36 4.80 1nwbA7 GLN 4 HB2 -0.00 0.01 -0.11 -0.04 2.15 2.00 1nwbA7 GLN 4 HB3 -0.02 0.02 -0.14 -0.04 2.02 1.84 1nwbA7 GLN 4 HG2 0.00 0.00 0.09 -0.04 2.40 2.45 1nwbA7 GLN 4 HG3 -0.01 0.04 -0.02 -0.04 2.39 2.36 1nwbA7 GLN 4 HE21 0.01 -0.01 0.05 -0.04 6.97 6.98 1nwbA7 GLN 4 HE22 0.01 0.05 0.04 -0.04 7.69 7.74 1nwbA7 ALA 5 H 0.03 0.16 0.09 -0.55 8.40 8.13 1nwbA7 ALA 5 HA 0.07 0.02 0.39 -0.75 4.34 4.06 1nwbA7 ALA 5 HB3 0.10 0.02 0.13 -0.04 1.41 1.63 1nwbA7 GLN 6 H 0.09 0.19 0.24 -0.55 8.47 8.45 1nwbA7 GLN 6 HA -0.06 0.16 0.79 -0.75 4.36 4.49 1nwbA7 GLN 6 HB2 0.02 0.09 0.24 -0.04 2.15 2.46 1nwbA7 GLN 6 HB3 -0.01 0.06 -0.14 -0.04 2.02 1.88 1nwbA7 GLN 6 HG2 0.07 0.01 0.06 -0.04 2.40 2.50 1nwbA7 GLN 6 HG3 0.08 -0.02 0.33 -0.04 2.39 2.74 1nwbA7 GLN 6 HE21 0.03 0.02 0.05 -0.04 6.97 7.03 1nwbA7 GLN 6 HE22 0.02 -0.01 0.05 -0.04 7.69 7.70 1nwbA7 GLN 7 H 0.34 0.15 -0.17 -0.55 8.47 8.25 1nwbA7 GLN 7 HA 0.13 0.32 0.99 -0.75 4.36 5.05 1nwbA7 GLN 7 HB2 0.07 0.04 -0.03 -0.04 2.15 2.19 1nwbA7 GLN 7 HB3 0.09 -0.06 0.11 -0.04 2.02 2.12 1nwbA7 GLN 7 HG2 0.12 -0.01 -0.40 -0.04 2.40 2.07 1nwbA7 GLN 7 HG3 0.14 0.06 -0.03 -0.04 2.39 2.52 1nwbA7 GLN 7 HE21 -0.08 0.04 -0.02 -0.04 6.97 6.87 1nwbA7 GLN 7 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.58 1nwbA7 PHE 8 H -0.50 0.25 -0.03 -0.55 8.34 7.50 1nwbA7 PHE 8 HA -0.25 0.14 0.81 -0.75 4.62 4.56 1nwbA7 PHE 8 HB2 -0.29 0.05 -0.07 -0.04 3.15 2.79 1nwbA7 PHE 8 HB3 -0.30 -0.02 -0.05 -0.04 3.06 2.64 1nwbA7 PHE 8 HD2 -0.26 0.01 -0.38 -0.04 7.28 6.61 1nwbA7 PHE 8 HE2 -0.17 0.08 -0.15 -0.04 7.38 7.09 1nwbA7 PHE 8 HZ 0.03 -0.04 -0.19 -0.04 7.32 7.08 1nwbA7 ILE 9 H 0.05 0.15 0.12 -0.55 8.25 8.03 1nwbA7 ILE 9 HA 0.17 0.13 0.70 -0.75 4.18 4.43 1nwbA7 ILE 9 HB 0.06 -0.02 0.19 -0.04 1.89 2.07 1nwbA7 ILE 9 HG12 0.07 -0.01 -0.15 -0.04 1.49 1.36 1nwbA7 ILE 9 HG13 0.04 0.01 0.00 -0.04 1.21 1.22 1nwbA7 ILE 9 HG23 0.08 -0.01 -0.05 -0.04 0.93 0.91 1nwbA7 ILE 9 HD13 0.07 0.01 -0.03 -0.04 0.88 0.90 1nwbA7 PHE 10 H 0.27 0.32 0.19 -0.55 8.34 8.57 1nwbA7 PHE 10 HA 0.06 0.16 0.58 -0.75 4.62 4.66 1nwbA7 PHE 10 HB2 -0.05 0.14 -0.17 -0.04 3.15 3.03 1nwbA7 PHE 10 HB3 0.20 -0.04 -0.21 -0.04 3.06 2.97 1nwbA7 PHE 10 HD2 0.13 0.11 -0.16 -0.04 7.28 7.32 1nwbA7 PHE 10 HE2 0.07 -0.09 -0.17 -0.04 7.38 7.15 1nwbA7 PHE 10 HZ 0.06 -0.06 0.01 -0.04 7.32 7.28 1nwbA7 LYS 11 H -0.36 0.58 0.18 -0.55 8.42 8.28 1nwbA7 LYS 11 HA -0.17 0.14 0.97 -0.75 4.32 4.51 1nwbA7 LYS 11 HB2 -0.14 0.08 0.08 -0.04 1.87 1.85 1nwbA7 LYS 11 HB3 -0.10 -0.04 -0.01 -0.04 1.79 1.60 1nwbA7 LYS 11 HG2 -0.02 -0.07 -0.24 -0.04 1.46 1.08 1nwbA7 LYS 11 HG3 -0.02 0.03 -0.04 -0.04 1.46 1.40 1nwbA7 LYS 11 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1nwbA7 LYS 11 HD3 -0.00 0.04 0.02 -0.04 1.68 1.70 1nwbA7 LYS 11 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 1nwbA7 LYS 11 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1nwbA7 VAL 12 H -0.09 0.26 0.19 -0.55 8.24 8.06 1nwbA7 VAL 12 HA -0.17 0.15 1.04 -0.75 4.13 4.39 1nwbA7 VAL 12 HB 0.15 0.03 -0.13 -0.04 2.12 2.13 1nwbA7 VAL 12 HG13 0.19 0.04 -0.04 -0.04 0.97 1.12 1nwbA7 VAL 12 HG23 0.34 0.03 0.10 -0.04 0.95 1.38 1nwbA7 THR 13 H 0.04 0.27 0.20 -0.55 8.28 8.24 1nwbA7 THR 13 HA 0.02 0.16 0.41 -0.75 4.39 4.22 1nwbA7 THR 13 HB 0.04 -0.11 0.20 -0.04 4.32 4.40 1nwbA7 THR 13 HG23 0.03 0.06 0.01 -0.04 1.22 1.29 1nwbA7 ASP 14 H 0.03 0.19 0.22 -0.55 8.40 8.29 1nwbA7 ASP 14 HA 0.03 0.19 0.55 -0.75 4.63 4.64 1nwbA7 ASP 14 HB2 0.02 -0.02 0.15 -0.04 2.71 2.82 1nwbA7 ASP 14 HB3 0.01 0.05 0.05 -0.04 2.70 2.77 1nwbA7 LYS 15 H 0.03 0.06 -0.03 -0.55 8.42 7.92 1nwbA7 LYS 15 HA 0.02 0.11 0.43 -0.75 4.32 4.12 1nwbA7 LYS 15 HB2 0.03 -0.08 0.14 -0.04 1.87 1.92 1nwbA7 LYS 15 HB3 0.06 0.44 0.08 -0.04 1.79 2.33 1nwbA7 LYS 15 HG2 0.03 0.00 0.07 -0.04 1.46 1.52 1nwbA7 LYS 15 HG3 0.02 0.00 0.06 -0.04 1.46 1.50 1nwbA7 LYS 15 HD2 0.02 0.01 0.05 -0.04 1.69 1.73 1nwbA7 LYS 15 HD3 0.03 -0.11 0.17 -0.04 1.68 1.73 1nwbA7 LYS 15 HE2 0.01 -0.03 0.12 -0.04 2.99 3.05 1nwbA7 LYS 15 HE3 0.02 0.04 0.07 -0.04 2.99 3.08 1nwbA7 ALA 16 H 0.05 0.01 -0.38 -0.55 8.40 7.53 1nwbA7 ALA 16 HA -0.02 0.11 0.38 -0.75 4.34 4.06 1nwbA7 ALA 16 HB3 0.08 0.01 0.09 -0.04 1.41 1.55 1nwbA7 VAL 17 H -0.06 0.38 -0.14 -0.55 8.24 7.86 1nwbA7 VAL 17 HA -0.30 0.07 0.35 -0.75 4.13 3.50 1nwbA7 VAL 17 HB -0.07 0.07 0.19 -0.04 2.12 2.26 1nwbA7 VAL 17 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.77 1nwbA7 VAL 17 HG23 -0.64 -0.00 0.01 -0.04 0.95 0.28 1nwbA7 GLU 18 H -0.04 0.65 -0.19 -0.55 8.60 8.47 1nwbA7 GLU 18 HA -0.04 0.05 0.42 -0.75 4.29 3.97 1nwbA7 GLU 18 HB2 -0.01 0.16 0.15 -0.04 2.09 2.34 1nwbA7 GLU 18 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 1nwbA7 GLU 18 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1nwbA7 GLU 18 HG3 -0.02 -0.02 0.10 -0.04 2.34 2.37 1nwbA7 GLU 19 H -0.07 0.43 -0.48 -0.55 8.60 7.94 1nwbA7 GLU 19 HA -0.04 -0.02 0.42 -0.75 4.29 3.89 1nwbA7 GLU 19 HB2 -0.01 0.03 0.04 -0.04 2.09 2.11 1nwbA7 GLU 19 HB3 -0.22 0.20 0.18 -0.04 1.99 2.11 1nwbA7 GLU 19 HG2 -0.55 -0.02 -0.09 -0.04 2.34 1.64 1nwbA7 GLU 19 HG3 -0.20 -0.04 -0.17 -0.04 2.34 1.89 1nwbA7 ILE 20 H -0.12 0.44 -0.42 -0.55 8.25 7.61 1nwbA7 ILE 20 HA -0.08 0.01 0.50 -0.75 4.18 3.86 1nwbA7 ILE 20 HB -0.09 0.14 0.07 -0.04 1.89 1.97 1nwbA7 ILE 20 HG12 -0.17 0.13 0.20 -0.04 1.49 1.61 1nwbA7 ILE 20 HG13 -0.15 -0.06 -0.03 -0.04 1.21 0.93 1nwbA7 ILE 20 HG23 -0.02 -0.02 0.00 -0.04 0.93 0.85 1nwbA7 ILE 20 HD13 -0.19 -0.03 -0.12 -0.04 0.88 0.50 1nwbA7 LYS 21 H -0.06 0.31 -0.20 -0.55 8.42 7.92 1nwbA7 LYS 21 HA -0.04 0.12 0.50 -0.75 4.32 4.15 1nwbA7 LYS 21 HB2 -0.03 0.10 0.16 -0.04 1.87 2.06 1nwbA7 LYS 21 HB3 -0.03 -0.01 0.06 -0.04 1.79 1.77 1nwbA7 LYS 21 HG2 -0.02 0.07 -0.00 -0.04 1.46 1.46 1nwbA7 LYS 21 HG3 -0.04 -0.02 -0.02 -0.04 1.46 1.34 1nwbA7 LYS 21 HD2 -0.03 -0.04 -0.11 -0.04 1.69 1.47 1nwbA7 LYS 21 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 1nwbA7 LYS 21 HE2 -0.00 0.11 -0.03 -0.04 2.99 3.03 1nwbA7 LYS 21 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91 1nwbA7 LYS 22 H -0.04 0.36 -0.27 -0.55 8.42 7.91 1nwbA7 LYS 22 HA -0.03 0.08 0.49 -0.75 4.32 4.10 1nwbA7 LYS 22 HB2 -0.02 0.11 0.14 -0.04 1.87 2.06 1nwbA7 LYS 22 HB3 -0.02 0.04 0.04 -0.04 1.79 1.81 1nwbA7 LYS 22 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.43 1nwbA7 LYS 22 HG3 -0.01 -0.00 0.00 -0.04 1.46 1.40 1nwbA7 LYS 22 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 1nwbA7 LYS 22 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.60 1nwbA7 LYS 22 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.88 1nwbA7 LYS 22 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 1nwbA7 VAL 23 H -0.05 0.54 -0.07 -0.55 8.24 8.12 1nwbA7 VAL 23 HA -0.04 0.05 0.40 -0.75 4.13 3.78 1nwbA7 VAL 23 HB -0.03 0.13 0.20 -0.04 2.12 2.38 1nwbA7 VAL 23 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 1nwbA7 VAL 23 HG23 0.05 -0.00 0.04 -0.04 0.95 0.99 1nwbA7 ALA 24 H -0.08 0.44 -0.38 -0.55 8.40 7.83 1nwbA7 ALA 24 HA -0.20 0.04 0.50 -0.75 4.34 3.92 1nwbA7 ALA 24 HB3 -0.07 0.04 0.13 -0.04 1.41 1.46 1nwbA7 GLN 25 H -0.06 0.36 -0.41 -0.55 8.47 7.82 1nwbA7 GLN 25 HA -0.04 0.00 0.41 -0.75 4.36 3.98 1nwbA7 GLN 25 HB2 -0.04 0.08 0.41 -0.04 2.15 2.56 1nwbA7 GLN 25 HB3 -0.03 -0.06 0.02 -0.04 2.02 1.91 1nwbA7 GLN 25 HG2 -0.03 -0.02 0.09 -0.04 2.40 2.40 1nwbA7 GLN 25 HG3 -0.02 -0.06 -0.00 -0.04 2.39 2.26 1nwbA7 GLN 25 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.89 1nwbA7 GLN 25 HE22 -0.01 -0.04 -0.00 -0.04 7.69 7.59 1nwbA7 GLU 26 H -0.07 0.38 -0.38 -0.55 8.60 7.99 1nwbA7 GLU 26 HA -0.04 0.08 0.56 -0.75 4.29 4.14 1nwbA7 GLU 26 HB2 -0.04 0.03 0.10 -0.04 2.09 2.13 1nwbA7 GLU 26 HB3 -0.06 0.07 0.01 -0.04 1.99 1.97 1nwbA7 GLU 26 HG2 -0.03 0.00 0.16 -0.04 2.34 2.44 1nwbA7 GLU 26 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.28 1nwbA7 ASN 27 H -0.11 0.30 -0.59 -0.55 8.53 7.58 1nwbA7 ASN 27 HA -0.09 0.18 0.90 -0.75 4.76 5.00 1nwbA7 ASN 27 HB2 -0.26 -0.01 0.15 -0.04 2.88 2.71 1nwbA7 ASN 27 HB3 -0.20 -0.06 0.13 -0.04 2.79 2.63 1nwbA7 ASN 27 HD21 -0.56 0.15 -0.02 -0.04 7.03 6.56 1nwbA7 ASN 27 HD22 -0.55 -0.07 -0.03 -0.04 7.74 7.04 1nwbA7 ASN 28 H -0.06 0.22 -0.31 -0.55 8.53 7.83 1nwbA7 ASN 28 HA -0.04 0.03 0.30 -0.75 4.76 4.29 1nwbA7 ASN 28 HB2 -0.03 -0.02 -0.24 -0.04 2.88 2.55 1nwbA7 ASN 28 HB3 -0.03 0.02 0.15 -0.04 2.79 2.89 1nwbA7 ASN 28 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.99 1nwbA7 ASN 28 HD22 -0.01 -0.05 0.02 -0.04 7.74 7.66 1nwbA7 ILE 29 H -0.08 0.45 -0.29 -0.55 8.25 7.78 1nwbA7 ILE 29 HA -0.03 0.15 0.84 -0.75 4.18 4.38 1nwbA7 ILE 29 HB -0.11 -0.04 0.05 -0.04 1.89 1.74 1nwbA7 ILE 29 HG12 -0.04 0.01 -0.03 -0.04 1.49 1.39 1nwbA7 ILE 29 HG13 -0.10 0.27 -0.11 -0.04 1.21 1.23 1nwbA7 ILE 29 HG23 -0.03 -0.00 -0.33 -0.04 0.93 0.52 1nwbA7 ILE 29 HD13 -0.08 -0.02 -0.04 -0.04 0.88 0.71 1nwbA7 GLU 30 H -0.01 0.20 0.12 -0.55 8.60 8.35 1nwbA7 GLU 30 HA -0.01 0.21 0.78 -0.75 4.29 4.52 1nwbA7 GLU 30 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 1nwbA7 GLU 30 HB3 0.00 0.00 0.09 -0.04 1.99 2.05 1nwbA7 GLU 30 HG2 -0.00 0.02 0.10 -0.04 2.34 2.41 1nwbA7 GLU 30 HG3 -0.01 0.03 -0.06 -0.04 2.34 2.26 1nwbA7 ASN 31 H -0.00 -0.01 -0.37 -0.55 8.53 7.60 1nwbA7 ASN 31 HA 0.03 0.26 0.66 -0.75 4.76 4.95 1nwbA7 ASN 31 HB2 0.02 -0.00 -0.22 -0.04 2.88 2.63 1nwbA7 ASN 31 HB3 0.02 -0.03 0.14 -0.04 2.79 2.89 1nwbA7 ASN 31 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.95 1nwbA7 ASN 31 HD22 0.03 -0.03 -0.06 -0.04 7.74 7.64 1nwbA7 PRO 32 HA 0.03 0.08 0.54 -0.51 4.44 4.58 1nwbA7 PRO 32 HB2 0.01 -0.03 -0.01 -0.04 2.28 2.22 1nwbA7 PRO 32 HB3 -0.04 0.03 0.05 -0.04 2.02 2.01 1nwbA7 PRO 32 HG2 -0.01 -0.04 -0.02 -0.04 2.03 1.91 1nwbA7 PRO 32 HG3 -0.03 0.14 -0.03 -0.04 2.03 2.07 1nwbA7 PRO 32 HD2 0.02 0.09 0.06 -0.04 3.68 3.81 1nwbA7 PRO 32 HD3 -0.00 0.16 -0.32 -0.04 3.65 3.44 1nwbA7 ILE 33 H 0.10 0.23 0.14 -0.55 8.25 8.16 1nwbA7 ILE 33 HA 0.10 0.33 0.70 -0.75 4.18 4.56 1nwbA7 ILE 33 HB 0.09 0.04 0.05 -0.04 1.89 2.04 1nwbA7 ILE 33 HG12 0.09 -0.05 -0.18 -0.04 1.49 1.30 1nwbA7 ILE 33 HG13 0.08 0.04 -0.41 -0.04 1.21 0.88 1nwbA7 ILE 33 HG23 0.08 -0.01 -0.30 -0.04 0.93 0.67 1nwbA7 ILE 33 HD13 0.06 0.00 -0.10 -0.04 0.88 0.80 1nwbA7 LEU 34 H 0.10 0.54 0.20 -0.55 8.37 8.66 1nwbA7 LEU 34 HA 0.08 0.16 0.61 -0.75 4.35 4.44 1nwbA7 LEU 34 HB2 0.04 0.08 0.09 -0.04 1.64 1.81 1nwbA7 LEU 34 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.53 1nwbA7 LEU 34 HG -0.01 0.03 -0.07 -0.04 1.64 1.55 1nwbA7 LEU 34 HD13 0.11 -0.04 -0.18 -0.04 0.93 0.78 1nwbA7 LEU 34 HD23 0.09 0.08 -0.41 -0.04 0.89 0.61 1nwbA7 ARG 35 H 0.02 0.27 0.20 -0.55 8.46 8.41 1nwbA7 ARG 35 HA 0.00 0.35 1.06 -0.75 4.34 5.00 1nwbA7 ARG 35 HB2 0.02 -0.01 -0.13 -0.04 1.90 1.74 1nwbA7 ARG 35 HB3 -0.00 0.06 0.01 -0.04 1.80 1.82 1nwbA7 ARG 35 HG2 -0.03 -0.09 -0.15 -0.04 1.67 1.36 1nwbA7 ARG 35 HG3 0.00 -0.07 -0.14 -0.04 1.67 1.42 1nwbA7 ARG 35 HD2 -0.02 0.02 -0.67 -0.04 3.22 2.51 1nwbA7 ARG 35 HD3 -0.02 -0.07 -0.01 -0.04 3.22 3.08 1nwbA7 ILE 36 H -0.12 0.31 0.29 -0.55 8.25 8.18 1nwbA7 ILE 36 HA -0.04 0.24 0.72 -0.75 4.18 4.35 1nwbA7 ILE 36 HB -0.35 -0.08 0.17 -0.04 1.89 1.59 1nwbA7 ILE 36 HG12 -0.24 0.07 -0.08 -0.04 1.49 1.20 1nwbA7 ILE 36 HG13 -0.54 0.01 -0.10 -0.04 1.21 0.54 1nwbA7 ILE 36 HG23 -0.30 -0.00 -0.20 -0.04 0.93 0.39 1nwbA7 ILE 36 HD13 -0.01 -0.00 -0.22 -0.04 0.88 0.60 1nwbA7 ARG 37 H 0.05 0.39 0.26 -0.55 8.46 8.61 1nwbA7 ARG 37 HA 0.03 0.09 0.79 -0.75 4.34 4.49 1nwbA7 ARG 37 HB2 -0.00 -0.02 0.02 -0.04 1.90 1.85 1nwbA7 ARG 37 HB3 -0.01 0.03 -0.22 -0.04 1.80 1.56 1nwbA7 ARG 37 HG2 0.01 0.28 0.01 -0.04 1.67 1.93 1nwbA7 ARG 37 HG3 -0.01 -0.11 -0.28 -0.04 1.67 1.23 1nwbA7 ARG 37 HD2 -0.04 -0.01 -0.16 -0.04 3.22 2.97 1nwbA7 ARG 37 HD3 -0.03 -0.02 -0.13 -0.04 3.22 3.01 1nwbA7 VAL 38 H 0.03 0.18 0.08 -0.55 8.24 7.98 1nwbA7 VAL 38 HA -0.14 0.17 0.92 -0.75 4.13 4.33 1nwbA7 VAL 38 HB -0.03 0.00 0.09 -0.04 2.12 2.14 1nwbA7 VAL 38 HG13 -0.48 0.02 -0.13 -0.04 0.97 0.34 1nwbA7 VAL 38 HG23 0.09 0.00 -0.21 -0.04 0.95 0.79 1nwbA7 VAL 39 H -0.17 0.26 0.11 -0.55 8.24 7.89 1nwbA7 VAL 39 HA -0.06 0.21 0.86 -0.75 4.13 4.39 1nwbA7 VAL 39 HB -0.10 0.04 -0.03 -0.04 2.12 2.00 1nwbA7 VAL 39 HG13 -0.09 -0.02 -0.13 -0.04 0.97 0.69 1nwbA7 VAL 39 HG23 -0.19 0.04 0.14 -0.04 0.95 0.89 1nwbA7 PRO 40 HA 0.06 0.08 0.52 -0.51 4.44 4.59 1nwbA7 PRO 40 HB2 0.03 0.02 0.18 -0.04 2.28 2.47 1nwbA7 PRO 40 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1nwbA7 PRO 40 HG2 -0.01 0.02 0.13 -0.04 2.03 2.13 1nwbA7 PRO 40 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 1nwbA7 PRO 40 HD2 -0.03 0.08 0.15 -0.04 3.68 3.83 1nwbA7 PRO 40 HD3 -0.03 0.23 0.27 -0.04 3.65 4.07 1nwbA7 GLY 41 H 0.21 0.42 0.30 -0.55 8.43 8.82 1nwbA7 GLY 41 HA2 -0.18 0.02 0.35 -0.51 4.01 3.68 1nwbA7 GLY 41 HA3 -0.08 0.17 0.66 -0.51 4.01 4.25 1nwbA7 GLY 42 H -0.43 0.34 0.17 -0.55 8.43 7.96 1nwbA7 GLY 42 HA2 -0.21 0.13 0.45 -0.51 4.01 3.87 1nwbA7 GLY 42 HA3 -0.27 -0.12 0.56 -0.51 4.01 3.67 1nwbA7 CYS 43 H -0.09 0.18 0.19 -0.55 8.50 8.22 1nwbA7 CYS 43 HA -0.11 0.16 0.53 -0.75 4.58 4.41 1nwbA7 CYS 43 HB2 -0.00 -0.05 0.16 -0.04 2.97 3.04 1nwbA7 CYS 43 HB3 -0.02 0.06 0.02 -0.04 2.97 2.99 1nwbA7 SER 44 H -0.04 -0.01 0.03 -0.55 8.46 7.89 1nwbA7 SER 44 HA -0.03 0.12 0.48 -0.75 4.49 4.31 1nwbA7 SER 44 HB2 0.01 -0.00 0.14 -0.04 3.95 4.05 1nwbA7 SER 44 HB3 0.01 0.08 -0.07 -0.04 3.93 3.90 1nwbA7 GLY 45 H -0.13 -0.20 -0.30 -0.55 8.43 7.24 1nwbA7 GLY 45 HA2 -0.25 0.08 0.15 -0.51 4.01 3.47 1nwbA7 GLY 45 HA3 0.04 0.18 0.62 -0.51 4.01 4.33 1nwbA7 PHE 46 H -0.48 -0.04 -0.09 -0.55 8.34 7.17 1nwbA7 PHE 46 HA -0.15 0.23 0.12 -0.75 4.62 4.06 1nwbA7 PHE 46 HB2 -0.12 0.25 0.24 -0.04 3.15 3.48 1nwbA7 PHE 46 HB3 -0.17 0.03 0.06 -0.04 3.06 2.94 1nwbA7 PHE 46 HD2 -0.07 0.05 -0.22 -0.04 7.28 7.00 1nwbA7 PHE 46 HE2 -0.04 0.04 -0.08 -0.04 7.38 7.26 1nwbA7 PHE 46 HZ -0.03 0.02 -0.04 -0.04 7.32 7.23 1nwbA7 GLN 47 H -0.16 0.26 0.25 -0.55 8.47 8.27 1nwbA7 GLN 47 HA -0.22 0.24 0.83 -0.75 4.36 4.46 1nwbA7 GLN 47 HB2 0.01 -0.10 -0.05 -0.04 2.15 1.96 1nwbA7 GLN 47 HB3 0.12 -0.01 -0.17 -0.04 2.02 1.91 1nwbA7 GLN 47 HG2 0.08 -0.05 -0.28 -0.04 2.40 2.11 1nwbA7 GLN 47 HG3 0.03 0.17 -0.09 -0.04 2.39 2.46 1nwbA7 GLN 47 HE21 0.04 0.02 -0.15 -0.04 6.97 6.84 1nwbA7 GLN 47 HE22 0.01 -0.08 -0.54 -0.04 7.69 7.05 1nwbA7 TYR 48 H 0.12 0.11 0.09 -0.55 8.29 8.06 1nwbA7 TYR 48 HA -0.08 0.16 0.80 -0.75 4.56 4.69 1nwbA7 TYR 48 HB2 0.03 -0.08 0.10 -0.04 3.06 3.06 1nwbA7 TYR 48 HB3 -0.05 0.03 0.08 -0.04 2.98 3.00 1nwbA7 TYR 48 HD2 -0.06 0.03 -0.15 -0.04 7.15 6.93 1nwbA7 TYR 48 HE2 -0.24 -0.00 -0.10 -0.04 6.85 6.47 1nwbA7 ALA 49 H -0.03 0.18 0.27 -0.55 8.40 8.27 1nwbA7 ALA 49 HA 0.48 0.13 0.86 -0.75 4.34 5.07 1nwbA7 ALA 49 HB3 -0.30 0.02 0.07 -0.04 1.41 1.16 1nwbA7 MET 50 H 0.48 0.11 0.14 -0.55 8.47 8.65 1nwbA7 MET 50 HA 0.07 0.39 0.86 -0.75 4.52 5.09 1nwbA7 MET 50 HB2 0.00 -0.09 0.03 -0.04 2.15 2.05 1nwbA7 MET 50 HB3 -0.01 -0.00 -0.04 -0.04 2.03 1.93 1nwbA7 MET 50 HG2 0.11 -0.01 0.01 -0.04 2.63 2.69 1nwbA7 MET 50 HG3 0.06 0.01 -0.35 -0.04 2.56 2.24 1nwbA7 MET 50 HE3 -0.99 -0.01 -0.08 -0.04 2.10 0.98 1nwbA7 GLY 51 H 0.03 0.04 0.09 -0.55 8.43 8.05 1nwbA7 GLY 51 HA2 -0.02 0.04 0.45 -0.51 4.01 3.97 1nwbA7 GLY 51 HA3 -0.07 0.10 0.33 -0.51 4.01 3.86 1nwbA7 PHE 52 H 0.14 0.13 0.08 -0.55 8.34 8.15 1nwbA7 PHE 52 HA 0.01 0.26 0.47 -0.75 4.62 4.61 1nwbA7 PHE 52 HB2 0.01 0.06 -0.00 -0.04 3.15 3.18 1nwbA7 PHE 52 HB3 -0.00 -0.06 0.02 -0.04 3.06 2.97 1nwbA7 PHE 52 HD2 0.01 0.03 -0.07 -0.04 7.28 7.20 1nwbA7 PHE 52 HE2 0.01 0.01 -0.01 -0.04 7.38 7.34 1nwbA7 PHE 52 HZ 0.01 0.01 -0.00 -0.04 7.32 7.29 1nwbA7 ASP 53 H 0.08 0.43 0.35 -0.55 8.40 8.71 1nwbA7 ASP 53 HA -0.07 0.15 0.68 -0.75 4.63 4.63 1nwbA7 ASP 53 HB2 0.01 0.05 0.16 -0.04 2.71 2.89 1nwbA7 ASP 53 HB3 0.03 0.06 0.10 -0.04 2.70 2.85 1nwbA7 ASP 54 H 0.02 0.11 0.17 -0.55 8.40 8.16 1nwbA7 ASP 54 HA 0.09 0.17 0.55 -0.75 4.63 4.69 1nwbA7 ASP 54 HB2 0.02 -0.05 0.13 -0.04 2.71 2.78 1nwbA7 ASP 54 HB3 0.03 0.01 -0.03 -0.04 2.70 2.67 1nwbA7 THR 55 H 0.04 0.14 -0.06 -0.55 8.28 7.85 1nwbA7 THR 55 HA 0.04 0.12 0.33 -0.75 4.39 4.12 1nwbA7 THR 55 HB 0.03 0.03 -0.51 -0.04 4.32 3.83 1nwbA7 THR 55 HG23 0.02 0.01 -0.19 -0.04 1.22 1.02 1nwbA7 VAL 56 H 0.03 0.17 0.11 -0.55 8.24 8.01 1nwbA7 VAL 56 HA 0.04 0.11 0.74 -0.75 4.13 4.27 1nwbA7 VAL 56 HB 0.05 -0.00 0.02 -0.04 2.12 2.14 1nwbA7 VAL 56 HG13 0.03 0.08 -0.10 -0.04 0.97 0.94 1nwbA7 VAL 56 HG23 0.06 -0.02 -0.00 -0.04 0.95 0.95 1nwbA7 GLU 57 H 0.03 0.05 0.09 -0.55 8.60 8.22 1nwbA7 GLU 57 HA 0.01 0.18 0.44 -0.75 4.29 4.17 1nwbA7 GLU 57 HB2 0.01 -0.09 -0.15 -0.04 2.09 1.82 1nwbA7 GLU 57 HB3 0.00 0.02 0.05 -0.04 1.99 2.02 1nwbA7 GLU 57 HG2 0.01 0.04 -0.05 -0.04 2.34 2.30 1nwbA7 GLU 57 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 1nwbA7 GLU 58 H 0.00 0.17 0.07 -0.55 8.60 8.29 1nwbA7 GLU 58 HA 0.00 0.21 0.57 -0.75 4.29 4.32 1nwbA7 GLU 58 HB2 0.00 0.01 0.09 -0.04 2.09 2.16 1nwbA7 GLU 58 HB3 -0.00 0.00 0.09 -0.04 1.99 2.04 1nwbA7 GLU 58 HG2 -0.00 0.00 0.18 -0.04 2.34 2.48 1nwbA7 GLU 58 HG3 0.00 0.03 0.07 -0.04 2.34 2.41 1nwbA7 GLY 59 H -0.01 -0.03 -0.97 -0.55 8.43 6.87 1nwbA7 GLY 59 HA2 -0.05 0.10 0.23 -0.51 4.01 3.78 1nwbA7 GLY 59 HA3 -0.03 0.08 0.37 -0.51 4.01 3.92 1nwbA7 ASP 60 H -0.02 0.32 0.02 -0.55 8.40 8.17 1nwbA7 ASP 60 HA -0.04 0.24 0.96 -0.75 4.63 5.03 1nwbA7 ASP 60 HB2 0.02 -0.17 -0.04 -0.04 2.71 2.48 1nwbA7 ASP 60 HB3 0.06 0.07 -0.14 -0.04 2.70 2.65 1nwbA7 HIS 61 H 0.09 0.22 0.05 -0.55 8.41 8.22 1nwbA7 HIS 61 HA 0.13 -0.03 0.46 -0.75 4.63 4.44 1nwbA7 HIS 61 HB2 0.31 0.02 0.14 -0.04 3.26 3.69 1nwbA7 HIS 61 HB3 0.33 -0.06 -0.29 -0.04 3.20 3.14 1nwbA7 HIS 61 HD2 0.06 0.07 -0.00 -0.04 6.97 7.05 1nwbA7 HIS 61 HE1 0.05 -0.01 -0.12 -0.04 7.75 7.63 1nwbA7 VAL 62 H 0.14 0.20 0.50 -0.55 8.24 8.54 1nwbA7 VAL 62 HA 0.26 0.18 0.81 -0.75 4.13 4.63 1nwbA7 VAL 62 HB 0.10 0.04 0.21 -0.04 2.12 2.43 1nwbA7 VAL 62 HG13 0.07 -0.01 -0.01 -0.04 0.97 0.99 1nwbA7 VAL 62 HG23 0.12 -0.01 0.01 -0.04 0.95 1.03 1nwbA7 PHE 63 H 0.37 1.00 0.51 -0.55 8.34 9.67 1nwbA7 PHE 63 HA -0.23 0.15 1.05 -0.75 4.62 4.84 1nwbA7 PHE 63 HB2 0.14 0.04 -0.03 -0.04 3.15 3.25 1nwbA7 PHE 63 HB3 0.01 -0.06 -0.07 -0.04 3.06 2.89 1nwbA7 PHE 63 HD2 -0.44 0.02 -0.03 -0.04 7.28 6.79 1nwbA7 PHE 63 HE2 -0.26 -0.03 0.05 -0.04 7.38 7.10 1nwbA7 PHE 63 HZ -0.19 -0.15 0.13 -0.04 7.32 7.06 1nwbA7 GLU 64 H -0.36 0.16 0.19 -0.55 8.60 8.04 1nwbA7 GLU 64 HA 0.00 0.18 0.89 -0.75 4.29 4.60 1nwbA7 GLU 64 HB2 -0.20 -0.03 0.19 -0.04 2.09 2.01 1nwbA7 GLU 64 HB3 -0.07 0.05 0.09 -0.04 1.99 2.01 1nwbA7 GLU 64 HG2 -0.02 0.03 -0.04 -0.04 2.34 2.27 1nwbA7 GLU 64 HG3 -0.08 -0.02 -0.01 -0.04 2.34 2.20 1nwbA7 TYR 65 H 0.15 0.74 0.37 -0.55 8.29 8.99 1nwbA7 TYR 65 HA -0.04 0.21 0.89 -0.75 4.56 4.87 1nwbA7 TYR 65 HB2 0.06 0.24 -0.09 -0.04 3.06 3.23 1nwbA7 TYR 65 HB3 0.03 -0.12 0.06 -0.04 2.98 2.91 1nwbA7 TYR 65 HD2 0.12 0.01 -0.12 -0.04 7.15 7.11 1nwbA7 TYR 65 HE2 0.29 0.00 -0.06 -0.04 6.85 7.04 1nwbA7 ASP 66 H 0.26 0.15 0.09 -0.55 8.40 8.35 1nwbA7 ASP 66 HA 0.05 0.10 0.43 -0.75 4.63 4.46 1nwbA7 ASP 66 HB2 0.09 -0.02 0.16 -0.04 2.71 2.90 1nwbA7 ASP 66 HB3 0.06 0.01 0.21 -0.04 2.70 2.94 1nwbA7 GLY 67 H 0.05 0.63 0.43 -0.55 8.43 8.99 1nwbA7 GLY 67 HA2 0.03 0.01 0.33 -0.51 4.01 3.87 1nwbA7 GLY 67 HA3 0.03 0.06 0.48 -0.51 4.01 4.07 1nwbA7 VAL 68 H 0.11 0.03 -0.56 -0.55 8.24 7.27 1nwbA7 VAL 68 HA 0.06 0.25 0.80 -0.75 4.13 4.48 1nwbA7 VAL 68 HB 0.08 -0.18 -0.17 -0.04 2.12 1.80 1nwbA7 VAL 68 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 1nwbA7 VAL 68 HG23 0.01 0.09 -0.33 -0.04 0.95 0.67 1nwbA7 LYS 69 H 0.09 0.40 0.10 -0.55 8.42 8.46 1nwbA7 LYS 69 HA 0.19 0.29 1.09 -0.75 4.32 5.14 1nwbA7 LYS 69 HB2 0.08 -0.02 -0.15 -0.04 1.87 1.73 1nwbA7 LYS 69 HB3 0.11 -0.05 -0.16 -0.04 1.79 1.65 1nwbA7 LYS 69 HG2 0.13 -0.00 0.04 -0.04 1.46 1.58 1nwbA7 LYS 69 HG3 0.09 0.02 -0.03 -0.04 1.46 1.51 1nwbA7 LYS 69 HD2 0.07 0.02 -0.10 -0.04 1.69 1.63 1nwbA7 LYS 69 HD3 0.08 -0.05 -0.08 -0.04 1.68 1.60 1nwbA7 LYS 69 HE2 0.05 0.00 -0.07 -0.04 2.99 2.93 1nwbA7 LYS 69 HE3 0.04 0.01 -0.07 -0.04 2.99 2.93 1nwbA7 VAL 70 H 0.30 0.48 0.40 -0.55 8.24 8.88 1nwbA7 VAL 70 HA 0.20 0.15 0.89 -0.75 4.13 4.62 1nwbA7 VAL 70 HB 0.75 -0.01 -0.03 -0.04 2.12 2.79 1nwbA7 VAL 70 HG13 0.36 0.01 -0.08 -0.04 0.97 1.22 1nwbA7 VAL 70 HG23 0.12 -0.03 -0.28 -0.04 0.95 0.72 1nwbA7 VAL 71 H 0.15 0.79 0.46 -0.55 8.24 9.08 1nwbA7 VAL 71 HA 0.39 0.50 0.83 -0.75 4.13 5.10 1nwbA7 VAL 71 HB 0.14 -0.06 -0.20 -0.04 2.12 1.96 1nwbA7 VAL 71 HG13 0.14 0.04 -0.43 -0.04 0.97 0.68 1nwbA7 VAL 71 HG23 0.04 -0.02 -0.24 -0.04 0.95 0.69 1nwbA7 ILE 72 H 0.04 0.29 0.09 -0.55 8.25 8.12 1nwbA7 ILE 72 HA -0.22 -0.06 0.85 -0.75 4.18 3.99 1nwbA7 ILE 72 HB -0.85 0.01 0.02 -0.04 1.89 1.02 1nwbA7 ILE 72 HG12 -0.65 0.01 -0.04 -0.04 1.49 0.77 1nwbA7 ILE 72 HG13 -1.10 -0.07 -0.82 -0.04 1.21 -0.82 1nwbA7 ILE 72 HG23 -0.44 0.04 -0.21 -0.04 0.93 0.27 1nwbA7 ILE 72 HD13 -1.69 0.01 -0.19 -0.04 0.88 -1.03 1nwbA7 ASP 73 H -0.06 0.35 0.17 -0.55 8.40 8.31 1nwbA7 ASP 73 HA 0.04 0.09 0.38 -0.75 4.63 4.38 1nwbA7 ASP 73 HB2 0.02 0.12 0.18 -0.04 2.71 3.00 1nwbA7 ASP 73 HB3 0.10 -0.28 0.09 -0.04 2.70 2.56 1nwbA7 PRO 74 HA 0.17 0.18 0.62 -0.51 4.44 4.90 1nwbA7 PRO 74 HB2 0.15 0.06 0.05 -0.04 2.28 2.50 1nwbA7 PRO 74 HB3 0.13 0.09 0.16 -0.04 2.02 2.36 1nwbA7 PRO 74 HG2 0.16 0.04 0.10 -0.04 2.03 2.29 1nwbA7 PRO 74 HG3 0.07 0.16 0.14 -0.04 2.03 2.37 1nwbA7 PRO 74 HD2 0.10 0.04 0.27 -0.04 3.68 4.06 1nwbA7 PRO 74 HD3 0.07 0.14 0.27 -0.04 3.65 4.09 1nwbA7 PHE 75 H 0.27 0.06 -0.10 -0.55 8.34 8.02 1nwbA7 PHE 75 HA 0.02 0.23 0.64 -0.75 4.62 4.75 1nwbA7 PHE 75 HB2 0.03 -0.06 0.10 -0.04 3.15 3.19 1nwbA7 PHE 75 HB3 0.07 0.04 -0.10 -0.04 3.06 3.03 1nwbA7 PHE 75 HD2 0.04 -0.02 -0.05 -0.04 7.28 7.20 1nwbA7 PHE 75 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 1nwbA7 PHE 75 HZ -0.00 0.01 -0.00 -0.04 7.32 7.28 1nwbA7 SER 76 H 0.14 -0.02 -0.33 -0.55 8.46 7.71 1nwbA7 SER 76 HA 0.29 0.20 0.54 -0.75 4.49 4.77 1nwbA7 SER 76 HB2 -0.03 0.04 -0.10 -0.04 3.95 3.81 1nwbA7 SER 76 HB3 -0.06 0.03 -0.16 -0.04 3.93 3.70 1nwbA7 MET 77 H 0.01 0.17 -0.46 -0.55 8.47 7.64 1nwbA7 MET 77 HA -0.19 0.04 0.23 -0.75 4.52 3.84 1nwbA7 MET 77 HB2 -0.00 0.09 0.17 -0.04 2.15 2.37 1nwbA7 MET 77 HB3 -0.07 0.04 -0.04 -0.04 2.03 1.93 1nwbA7 MET 77 HG2 -0.22 -0.03 -0.03 -0.04 2.63 2.31 1nwbA7 MET 77 HG3 -0.17 -0.00 -0.01 -0.04 2.56 2.33 1nwbA7 MET 77 HE3 -0.10 -0.01 -0.06 -0.04 2.10 1.88 1nwbA7 PRO 78 HA -0.05 0.08 0.46 -0.51 4.44 4.41 1nwbA7 PRO 78 HB2 -0.14 0.03 0.04 -0.04 2.28 2.18 1nwbA7 PRO 78 HB3 -0.09 -0.00 0.08 -0.04 2.02 1.97 1nwbA7 PRO 78 HG2 -0.20 0.11 -0.02 -0.04 2.03 1.88 1nwbA7 PRO 78 HG3 -0.13 0.05 0.07 -0.04 2.03 1.98 1nwbA7 PRO 78 HD2 -0.01 -0.03 -0.96 -0.04 3.68 2.63 1nwbA7 PRO 78 HD3 -0.03 0.25 -0.03 -0.04 3.65 3.79 1nwbA7 TYR 79 H 0.06 0.20 -1.19 -0.55 8.29 6.81 1nwbA7 TYR 79 HA -0.00 0.15 0.73 -0.75 4.56 4.69 1nwbA7 TYR 79 HB2 0.00 -0.03 0.05 -0.04 3.06 3.04 1nwbA7 TYR 79 HB3 0.00 0.02 -0.08 -0.04 2.98 2.88 1nwbA7 TYR 79 HD2 0.11 0.02 0.03 -0.04 7.15 7.27 1nwbA7 TYR 79 HE2 0.06 -0.02 -0.02 -0.04 6.85 6.83 1nwbA7 VAL 80 H -0.05 0.35 -0.15 -0.55 8.24 7.84 1nwbA7 VAL 80 HA 0.00 0.15 0.65 -0.75 4.13 4.18 1nwbA7 VAL 80 HB -0.24 -0.08 0.02 -0.04 2.12 1.79 1nwbA7 VAL 80 HG13 -0.80 0.02 -0.24 -0.04 0.97 -0.09 1nwbA7 VAL 80 HG23 -0.58 0.02 -0.10 -0.04 0.95 0.25 1nwbA7 ASN 81 H 0.00 0.13 -0.14 -0.55 8.53 7.97 1nwbA7 ASN 81 HA 0.01 0.15 0.67 -0.75 4.76 4.84 1nwbA7 ASN 81 HB2 -0.01 -0.06 0.08 -0.04 2.88 2.84 1nwbA7 ASN 81 HB3 -0.03 0.12 0.16 -0.04 2.79 3.00 1nwbA7 ASN 81 HD21 -0.00 0.02 -0.07 -0.04 7.03 6.94 1nwbA7 ASN 81 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 1nwbA7 GLY 82 H 0.12 0.77 0.37 -0.55 8.43 9.14 1nwbA7 GLY 82 HA2 0.08 -0.07 0.29 -0.51 4.01 3.80 1nwbA7 GLY 82 HA3 0.05 0.07 0.54 -0.51 4.01 4.16 1nwbA7 ALA 83 H 0.10 0.12 -1.18 -0.55 8.40 6.89 1nwbA7 ALA 83 HA 0.08 0.05 0.28 -0.75 4.34 4.00 1nwbA7 ALA 83 HB3 0.11 0.01 -0.08 -0.04 1.41 1.40 1nwbA7 GLU 84 H 0.10 0.26 0.11 -0.55 8.60 8.53 1nwbA7 GLU 84 HA -0.12 0.39 1.05 -0.75 4.29 4.86 1nwbA7 GLU 84 HB2 -0.05 0.03 -0.05 -0.04 2.09 1.98 1nwbA7 GLU 84 HB3 0.02 0.08 0.10 -0.04 1.99 2.15 1nwbA7 GLU 84 HG2 0.02 -0.16 -0.45 -0.04 2.34 1.71 1nwbA7 GLU 84 HG3 -0.11 0.14 -0.20 -0.04 2.34 2.13 1nwbA7 LEU 85 H 0.16 0.40 0.24 -0.55 8.37 8.62 1nwbA7 LEU 85 HA 0.22 0.10 1.11 -0.75 4.35 5.02 1nwbA7 LEU 85 HB2 0.28 0.02 -0.02 -0.04 1.64 1.88 1nwbA7 LEU 85 HB3 0.59 0.04 0.04 -0.04 1.64 2.26 1nwbA7 LEU 85 HG 0.41 -0.13 0.03 -0.04 1.64 1.91 1nwbA7 LEU 85 HD13 0.35 -0.02 -0.43 -0.04 0.93 0.80 1nwbA7 LEU 85 HD23 0.20 0.03 -0.10 -0.04 0.89 0.98 1nwbA7 ASP 86 H 0.13 0.44 0.41 -0.55 8.40 8.83 1nwbA7 ASP 86 HA 0.10 -0.08 0.90 -0.75 4.63 4.80 1nwbA7 ASP 86 HB2 0.05 0.01 0.08 -0.04 2.71 2.81 1nwbA7 ASP 86 HB3 0.05 -0.07 0.05 -0.04 2.70 2.69 1nwbA7 TYR 87 H 0.21 0.06 0.14 -0.55 8.29 8.16 1nwbA7 TYR 87 HA -0.02 0.18 0.74 -0.75 4.56 4.71 1nwbA7 TYR 87 HB2 0.05 0.00 0.05 -0.04 3.06 3.12 1nwbA7 TYR 87 HB3 -0.02 -0.10 -0.02 -0.04 2.98 2.80 1nwbA7 TYR 87 HD2 -0.00 -0.03 -0.25 -0.04 7.15 6.83 1nwbA7 TYR 87 HE2 0.10 -0.04 -0.00 -0.04 6.85 6.87 1nwbA7 VAL 88 H -0.32 1.15 0.39 -0.55 8.24 8.91 1nwbA7 VAL 88 HA -0.00 0.11 0.79 -0.75 4.13 4.27 1nwbA7 VAL 88 HB -0.13 0.02 0.15 -0.04 2.12 2.11 1nwbA7 VAL 88 HG13 -0.04 -0.06 -0.11 -0.04 0.97 0.72 1nwbA7 VAL 88 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.75 1nwbA7 VAL 89 H 0.00 0.25 0.10 -0.55 8.24 8.05 1nwbA7 VAL 89 HA -0.02 0.06 0.92 -0.75 4.13 4.33 1nwbA7 VAL 89 HB 0.03 0.01 0.11 -0.04 2.12 2.23 1nwbA7 VAL 89 HG13 0.02 0.02 -0.08 -0.04 0.97 0.89 1nwbA7 VAL 89 HG23 0.12 0.05 -0.30 -0.04 0.95 0.77 1nwbA7 ASP 90 H -0.02 0.08 0.08 -0.55 8.40 7.99 1nwbA7 ASP 90 HA 0.03 0.25 0.48 -0.75 4.63 4.64 1nwbA7 ASP 90 HB2 0.02 0.03 -0.35 -0.04 2.71 2.38 1nwbA7 ASP 90 HB3 0.06 -0.12 0.10 -0.04 2.70 2.70 1nwbA7 PHE 91 H 0.20 0.24 0.14 -0.55 8.34 8.37 1nwbA7 PHE 91 HA -0.00 0.15 0.40 -0.75 4.62 4.41 1nwbA7 PHE 91 HB2 -0.01 -0.00 0.16 -0.04 3.15 3.26 1nwbA7 PHE 91 HB3 -0.01 0.03 -0.03 -0.04 3.06 3.02 1nwbA7 PHE 91 HD2 -0.00 -0.01 0.01 -0.04 7.28 7.24 1nwbA7 PHE 91 HE2 -0.00 0.02 0.02 -0.04 7.38 7.37 1nwbA7 PHE 91 HZ -0.00 0.02 0.01 -0.04 7.32 7.31 1nwbA7 MET 92 H 0.07 -0.10 -0.70 -0.55 8.47 7.20 1nwbA7 MET 92 HA 0.07 0.22 0.45 -0.75 4.52 4.51 1nwbA7 MET 92 HB2 -0.00 -0.11 -0.05 -0.04 2.15 1.95 1nwbA7 MET 92 HB3 -0.05 0.01 -0.16 -0.04 2.03 1.79 1nwbA7 MET 92 HG2 0.06 0.06 -0.06 -0.04 2.63 2.65 1nwbA7 MET 92 HG3 0.01 0.01 -0.04 -0.04 2.56 2.49 1nwbA7 MET 92 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 1nwbA7 GLY 93 H -0.03 0.49 -0.44 -0.55 8.43 7.90 1nwbA7 GLY 93 HA2 -0.03 0.05 0.29 -0.51 4.01 3.81 1nwbA7 GLY 93 HA3 -0.01 0.09 0.32 -0.51 4.01 3.90 1nwbA7 GLY 94 H -0.09 -0.28 -0.73 -0.55 8.43 6.78 1nwbA7 GLY 94 HA2 -0.18 0.16 0.44 -0.51 4.01 3.92 1nwbA7 GLY 94 HA3 -0.23 0.20 0.87 -0.51 4.01 4.34 1nwbA7 GLY 95 H -0.28 0.03 -0.06 -0.55 8.43 7.58 1nwbA7 GLY 95 HA2 -0.20 0.06 0.46 -0.51 4.01 3.82 1nwbA7 GLY 95 HA3 -0.19 -0.05 0.28 -0.51 4.01 3.54 1nwbA7 PHE 96 H 0.06 0.13 0.23 -0.55 8.34 8.21 1nwbA7 PHE 96 HA -0.36 0.10 0.74 -0.75 4.62 4.35 1nwbA7 PHE 96 HB2 -0.11 -0.14 0.14 -0.04 3.15 3.01 1nwbA7 PHE 96 HB3 -0.06 0.10 -0.11 -0.04 3.06 2.94 1nwbA7 PHE 96 HD2 -0.02 -0.01 0.10 -0.04 7.28 7.31 1nwbA7 PHE 96 HE2 0.19 -0.12 0.08 -0.04 7.38 7.49 1nwbA7 PHE 96 HZ 0.11 0.02 0.05 -0.04 7.32 7.46 1nwbA7 THR 97 H 0.02 0.41 0.17 -0.55 8.28 8.33 1nwbA7 THR 97 HA 0.07 0.11 0.71 -0.75 4.39 4.53 1nwbA7 THR 97 HB 0.01 -0.02 -0.26 -0.04 4.32 4.01 1nwbA7 THR 97 HG23 0.01 -0.03 0.02 -0.04 1.22 1.17 1nwbA7 ILE 98 H 0.10 0.28 0.18 -0.55 8.25 8.27 1nwbA7 ILE 98 HA 0.14 -0.05 1.22 -0.75 4.18 4.73 1nwbA7 ILE 98 HB 0.18 0.03 0.10 -0.04 1.89 2.16 1nwbA7 ILE 98 HG12 0.29 0.05 -0.09 -0.04 1.49 1.71 1nwbA7 ILE 98 HG13 0.24 -0.03 -0.22 -0.04 1.21 1.16 1nwbA7 ILE 98 HG23 0.17 0.01 -0.18 -0.04 0.93 0.88 1nwbA7 ILE 98 HD13 0.29 -0.01 -0.09 -0.04 0.88 1.04 1nwbA7 ARG 99 H 0.09 0.41 0.24 -0.55 8.46 8.64 1nwbA7 ARG 99 HA 0.06 0.14 0.99 -0.75 4.34 4.78 1nwbA7 ARG 99 HB2 0.05 -0.10 0.09 -0.04 1.90 1.89 1nwbA7 ARG 99 HB3 0.04 0.05 0.11 -0.04 1.80 1.97 1nwbA7 ARG 99 HG2 0.04 0.02 0.03 -0.04 1.67 1.72 1nwbA7 ARG 99 HG3 0.03 -0.06 -0.01 -0.04 1.67 1.59 1nwbA7 ARG 99 HD2 0.03 0.10 -0.05 -0.04 3.22 3.26 1nwbA7 ARG 99 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 1nwbA7 ASN 100 H 0.06 0.15 0.13 -0.55 8.53 8.32 1nwbA7 ASN 100 HA 0.07 0.04 0.33 -0.75 4.76 4.45 1nwbA7 ASN 100 HB2 0.05 -0.04 0.06 -0.04 2.88 2.90 1nwbA7 ASN 100 HB3 0.05 0.10 0.05 -0.04 2.79 2.95 1nwbA7 ASN 100 HD21 0.05 -0.00 0.03 -0.04 7.03 7.06 1nwbA7 ASN 100 HD22 0.06 0.02 0.04 -0.04 7.74 7.81 1nwbA7 PRO 101 HA 0.03 0.18 0.34 -0.51 4.44 4.48 1nwbA7 PRO 101 HB2 0.03 0.02 0.05 -0.04 2.28 2.33 1nwbA7 PRO 101 HB3 0.03 0.08 0.01 -0.04 2.02 2.10 1nwbA7 PRO 101 HG2 0.04 0.04 0.04 -0.04 2.03 2.11 1nwbA7 PRO 101 HG3 0.05 0.06 -0.01 -0.04 2.03 2.08 1nwbA7 PRO 101 HD2 0.05 0.10 0.14 -0.04 3.68 3.93 1nwbA7 PRO 101 HD3 0.06 0.08 0.18 -0.04 3.65 3.93