============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 32 0.840 -0.278 4.737 -11.433 -99.200 -91.000 TYR 41 0.840 1.369 -0.418 -9.850 -99.200 -91.000 PHE 46 1.000 0.504 -7.227 -3.665 -99.200 -91.000 TYR 50 0.840 1.508 -12.667 -3.356 -99.200 -91.000 TRP 54 1.040 -3.888 -10.276 -3.170 -99.200 -91.000 TRP6 54 1.020 -3.357 -11.278 -1.103 -99.200 -91.000 HIS 55 0.900 -11.476 -7.989 -0.772 -99.200 -91.000 PHE 64 1.000 -9.384 3.371 6.561 -99.200 -91.000 TYR 67 0.840 -17.788 -2.930 10.468 -99.200 -91.000 HIS 70 0.900 -16.731 -7.259 7.179 -99.200 -91.000 HIS 74 0.900 -4.581 -16.132 5.714 -99.200 -91.000 PHE 75 1.000 -6.701 -9.391 9.451 -99.200 -91.000 TYR 77 0.840 -6.576 -4.072 8.376 -99.200 -91.000 PHE 78 1.000 0.664 -1.073 3.832 -99.200 -91.000 TYR 79 0.840 -2.929 3.486 9.963 -99.200 -91.000 PHE 88 1.000 -9.517 -7.251 3.202 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwkA7 MET 1 HA -0.01 -0.03 0.15 -0.75 4.52 3.87 1pwkA7 MET 1 HB2 -0.01 0.00 -0.03 -0.04 2.15 2.07 1pwkA7 MET 1 HB3 -0.01 -0.12 0.01 -0.04 2.03 1.87 1pwkA7 MET 1 HG2 -0.02 0.02 0.00 -0.04 2.63 2.59 1pwkA7 MET 1 HG3 -0.01 0.00 0.03 -0.04 2.56 2.54 1pwkA7 MET 1 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 1pwkA7 SER 2 H -0.01 0.12 -0.07 -0.55 8.46 7.95 1pwkA7 SER 2 HA -0.01 0.09 0.47 -0.75 4.49 4.28 1pwkA7 SER 2 HB2 -0.00 0.27 -0.08 -0.04 3.95 4.10 1pwkA7 SER 2 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.88 1pwkA7 ASP 3 H -0.01 0.25 0.02 -0.55 8.40 8.10 1pwkA7 ASP 3 HA -0.01 0.15 0.74 -0.75 4.63 4.75 1pwkA7 ASP 3 HB2 -0.02 0.04 0.16 -0.04 2.71 2.86 1pwkA7 ASP 3 HB3 -0.02 0.01 0.22 -0.04 2.70 2.87 1pwkA7 ARG 4 H -0.01 0.31 -0.66 -0.55 8.46 7.55 1pwkA7 ARG 4 HA -0.00 0.23 0.89 -0.75 4.34 4.70 1pwkA7 ARG 4 HB2 -0.00 0.02 0.03 -0.04 1.90 1.91 1pwkA7 ARG 4 HB3 0.00 0.04 0.17 -0.04 1.80 1.98 1pwkA7 ARG 4 HG2 -0.00 -0.14 -0.32 -0.04 1.67 1.16 1pwkA7 ARG 4 HG3 -0.00 0.03 -0.04 -0.04 1.67 1.62 1pwkA7 ARG 4 HD2 0.00 0.00 0.02 -0.04 3.22 3.21 1pwkA7 ARG 4 HD3 -0.00 0.22 -0.00 -0.04 3.22 3.39 1pwkA7 LYS 5 H -0.00 0.06 -0.11 -0.55 8.42 7.81 1pwkA7 LYS 5 HA 0.01 0.29 0.89 -0.75 4.32 4.75 1pwkA7 LYS 5 HB2 0.01 -0.02 0.15 -0.04 1.87 1.97 1pwkA7 LYS 5 HB3 0.00 0.08 0.01 -0.04 1.79 1.84 1pwkA7 LYS 5 HG2 0.01 0.02 0.01 -0.04 1.46 1.45 1pwkA7 LYS 5 HG3 -0.00 0.10 0.08 -0.04 1.46 1.59 1pwkA7 LYS 5 HD2 -0.01 -0.09 -0.04 -0.04 1.69 1.52 1pwkA7 LYS 5 HD3 0.01 -0.28 -0.39 -0.04 1.68 0.98 1pwkA7 LYS 5 HE2 -0.02 -0.04 -0.21 -0.04 2.99 2.68 1pwkA7 LYS 5 HE3 0.00 0.03 -0.45 -0.04 2.99 2.53 1pwkA7 ALA 6 H -0.00 -0.01 -0.04 -0.55 8.40 7.81 1pwkA7 ALA 6 HA 0.01 0.01 0.54 -0.75 4.34 4.15 1pwkA7 ALA 6 HB3 -0.03 0.00 0.10 -0.04 1.41 1.44 1pwkA7 VAL 7 H 0.09 0.18 0.14 -0.55 8.24 8.11 1pwkA7 VAL 7 HA 0.07 0.16 0.99 -0.75 4.13 4.60 1pwkA7 VAL 7 HB 0.02 -0.09 0.14 -0.04 2.12 2.14 1pwkA7 VAL 7 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.86 1pwkA7 VAL 7 HG23 0.01 0.02 -0.16 -0.04 0.95 0.77 1pwkA7 ILE 8 H 0.12 0.20 0.15 -0.55 8.25 8.18 1pwkA7 ILE 8 HA 0.36 -0.06 0.86 -0.75 4.18 4.58 1pwkA7 ILE 8 HB 0.15 0.05 0.04 -0.04 1.89 2.09 1pwkA7 ILE 8 HG12 0.39 -0.05 -0.04 -0.04 1.49 1.75 1pwkA7 ILE 8 HG13 0.18 0.04 -0.04 -0.04 1.21 1.35 1pwkA7 ILE 8 HG23 0.20 0.00 -0.10 -0.04 0.93 0.98 1pwkA7 ILE 8 HD13 0.18 0.00 -0.03 -0.04 0.88 0.99 1pwkA7 LYS 9 H 0.31 0.44 0.43 -0.55 8.42 9.05 1pwkA7 LYS 9 HA 0.11 0.21 0.95 -0.75 4.32 4.83 1pwkA7 LYS 9 HB2 0.31 -0.00 -0.01 -0.04 1.87 2.12 1pwkA7 LYS 9 HB3 0.33 0.00 0.22 -0.04 1.79 2.30 1pwkA7 LYS 9 HG2 0.11 -0.02 -0.03 -0.04 1.46 1.48 1pwkA7 LYS 9 HG3 0.08 0.01 -0.24 -0.04 1.46 1.27 1pwkA7 LYS 9 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1pwkA7 LYS 9 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1pwkA7 LYS 9 HE2 0.03 -0.01 0.08 -0.04 2.99 3.05 1pwkA7 LYS 9 HE3 0.02 0.07 0.08 -0.04 2.99 3.12 1pwkA7 ASN 10 H 0.22 0.35 0.38 -0.55 8.53 8.94 1pwkA7 ASN 10 HA 0.11 0.22 0.76 -0.75 4.76 5.09 1pwkA7 ASN 10 HB2 0.07 0.12 -0.13 -0.04 2.88 2.89 1pwkA7 ASN 10 HB3 0.09 -0.05 -0.01 -0.04 2.79 2.79 1pwkA7 ASN 10 HD21 0.34 -0.04 -0.17 -0.04 7.03 7.12 1pwkA7 ASN 10 HD22 0.29 0.03 -0.13 -0.04 7.74 7.89 1pwkA7 ALA 11 H 0.11 0.28 0.10 -0.55 8.40 8.35 1pwkA7 ALA 11 HA 0.17 0.08 0.89 -0.75 4.34 4.73 1pwkA7 ALA 11 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 1pwkA7 ASP 12 H 0.06 0.97 0.35 -0.55 8.40 9.23 1pwkA7 ASP 12 HA -0.11 0.24 0.81 -0.75 4.63 4.81 1pwkA7 ASP 12 HB2 -0.60 -0.02 0.07 -0.04 2.71 2.12 1pwkA7 ASP 12 HB3 -0.86 -0.27 0.25 -0.04 2.70 1.78 1pwkA7 MET 13 H 0.00 0.18 -0.59 -0.55 8.47 7.52 1pwkA7 MET 13 HA 0.11 0.29 0.91 -0.75 4.52 5.07 1pwkA7 MET 13 HB2 0.01 -0.00 -0.07 -0.04 2.15 2.05 1pwkA7 MET 13 HB3 0.03 -0.28 0.02 -0.04 2.03 1.76 1pwkA7 MET 13 HG2 0.01 -0.03 -0.12 -0.04 2.63 2.45 1pwkA7 MET 13 HG3 0.18 0.12 -0.01 -0.04 2.56 2.81 1pwkA7 MET 13 HE3 0.44 0.05 -0.33 -0.04 2.10 2.21 1pwkA7 SER 14 H 0.08 0.14 0.13 -0.55 8.46 8.27 1pwkA7 SER 14 HA 0.04 0.20 0.41 -0.75 4.49 4.38 1pwkA7 SER 14 HB2 0.06 0.12 0.15 -0.04 3.95 4.23 1pwkA7 SER 14 HB3 0.06 -0.22 0.17 -0.04 3.93 3.89 1pwkA7 GLU 15 H 0.03 -0.14 -0.12 -0.55 8.60 7.82 1pwkA7 GLU 15 HA 0.01 0.05 0.26 -0.75 4.29 3.86 1pwkA7 GLU 15 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 1pwkA7 GLU 15 HB3 0.02 0.36 0.56 -0.04 1.99 2.89 1pwkA7 GLU 15 HG2 0.03 -0.05 -0.62 -0.04 2.34 1.66 1pwkA7 GLU 15 HG3 0.02 -0.06 -0.20 -0.04 2.34 2.06 1pwkA7 ASP 16 H 0.03 0.23 0.02 -0.55 8.40 8.14 1pwkA7 ASP 16 HA 0.02 0.17 0.41 -0.75 4.63 4.47 1pwkA7 ASP 16 HB2 0.08 -0.00 0.06 -0.04 2.71 2.80 1pwkA7 ASP 16 HB3 0.06 0.10 0.11 -0.04 2.70 2.92 1pwkA7 MET 17 H -0.02 -0.15 -0.50 -0.55 8.47 7.25 1pwkA7 MET 17 HA -0.32 0.28 0.73 -0.75 4.52 4.46 1pwkA7 MET 17 HB2 -0.10 -0.13 0.02 -0.04 2.15 1.90 1pwkA7 MET 17 HB3 -0.44 0.10 -0.08 -0.04 2.03 1.57 1pwkA7 MET 17 HG2 -0.09 0.16 -0.07 -0.04 2.63 2.59 1pwkA7 MET 17 HG3 0.09 -0.12 -0.06 -0.04 2.56 2.43 1pwkA7 MET 17 HE3 0.31 0.04 -0.03 -0.04 2.10 2.38 1pwkA7 GLN 18 H -0.06 0.03 -0.11 -0.55 8.47 7.78 1pwkA7 GLN 18 HA -0.12 0.08 0.37 -0.75 4.36 3.94 1pwkA7 GLN 18 HB2 0.02 0.08 0.05 -0.04 2.15 2.26 1pwkA7 GLN 18 HB3 -0.04 -0.03 0.06 -0.04 2.02 1.97 1pwkA7 GLN 18 HG2 -0.01 -0.29 0.09 -0.04 2.40 2.15 1pwkA7 GLN 18 HG3 0.02 0.16 -0.03 -0.04 2.39 2.50 1pwkA7 GLN 18 HE21 0.04 0.08 -0.02 -0.04 6.97 7.03 1pwkA7 GLN 18 HE22 0.05 0.00 -0.04 -0.04 7.69 7.66 1pwkA7 GLN 19 H -0.02 0.09 -0.75 -0.55 8.47 7.25 1pwkA7 GLN 19 HA 0.05 0.16 0.62 -0.75 4.36 4.44 1pwkA7 GLN 19 HB2 0.01 -0.02 0.08 -0.04 2.15 2.18 1pwkA7 GLN 19 HB3 0.02 0.03 -0.03 -0.04 2.02 2.01 1pwkA7 GLN 19 HG2 0.02 0.15 -0.03 -0.04 2.40 2.51 1pwkA7 GLN 19 HG3 0.02 -0.01 -0.08 -0.04 2.39 2.28 1pwkA7 GLN 19 HE21 0.03 0.01 -0.04 -0.04 6.97 6.92 1pwkA7 GLN 19 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 1pwkA7 ASP 20 H -0.04 0.32 -0.17 -0.55 8.40 7.97 1pwkA7 ASP 20 HA 0.04 0.08 0.50 -0.75 4.63 4.49 1pwkA7 ASP 20 HB2 -0.13 0.03 0.24 -0.04 2.71 2.81 1pwkA7 ASP 20 HB3 0.11 0.01 0.10 -0.04 2.70 2.88 1pwkA7 ALA 21 H 0.00 0.39 -0.45 -0.55 8.40 7.79 1pwkA7 ALA 21 HA 0.34 0.11 0.48 -0.75 4.34 4.51 1pwkA7 ALA 21 HB3 -0.12 -0.02 -0.02 -0.04 1.41 1.21 1pwkA7 VAL 22 H 0.22 0.38 -0.26 -0.55 8.24 8.02 1pwkA7 VAL 22 HA 0.22 0.03 0.33 -0.75 4.13 3.96 1pwkA7 VAL 22 HB 0.13 0.09 0.14 -0.04 2.12 2.44 1pwkA7 VAL 22 HG13 0.03 -0.01 -0.01 -0.04 0.97 0.94 1pwkA7 VAL 22 HG23 0.38 -0.04 0.08 -0.04 0.95 1.33 1pwkA7 ASP 23 H 0.10 0.30 -0.58 -0.55 8.40 7.67 1pwkA7 ASP 23 HA 0.02 0.10 0.65 -0.75 4.63 4.64 1pwkA7 ASP 23 HB2 0.03 0.07 0.08 -0.04 2.71 2.85 1pwkA7 ASP 23 HB3 0.03 0.04 0.13 -0.04 2.70 2.86 1pwkA7 CYS 24 H 0.08 0.55 -0.18 -0.55 8.50 8.40 1pwkA7 CYS 24 HA 0.01 0.02 0.41 -0.75 4.58 4.27 1pwkA7 CYS 24 HB2 -0.17 0.10 0.20 -0.04 2.97 3.07 1pwkA7 CYS 24 HB3 0.06 -0.01 0.19 -0.04 2.97 3.16 1pwkA7 ALA 25 H 0.08 0.18 -0.94 -0.55 8.40 7.16 1pwkA7 ALA 25 HA 0.02 0.08 0.60 -0.75 4.34 4.30 1pwkA7 ALA 25 HB3 -0.03 0.03 -0.02 -0.04 1.41 1.35 1pwkA7 THR 26 H -0.02 0.37 -0.12 -0.55 8.28 7.97 1pwkA7 THR 26 HA -0.06 0.04 0.47 -0.75 4.39 4.08 1pwkA7 THR 26 HB -0.02 0.02 0.25 -0.04 4.32 4.53 1pwkA7 THR 26 HG23 -0.03 -0.02 0.03 -0.04 1.22 1.16 1pwkA7 GLN 27 H -0.03 0.78 -0.07 -0.55 8.47 8.60 1pwkA7 GLN 27 HA -0.09 0.08 0.53 -0.75 4.36 4.14 1pwkA7 GLN 27 HB2 -0.03 0.03 0.04 -0.04 2.15 2.15 1pwkA7 GLN 27 HB3 -0.07 -0.02 0.01 -0.04 2.02 1.91 1pwkA7 GLN 27 HG2 -0.01 0.26 0.04 -0.04 2.40 2.65 1pwkA7 GLN 27 HG3 -0.01 -0.02 -0.04 -0.04 2.39 2.28 1pwkA7 GLN 27 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 1pwkA7 GLN 27 HE22 -0.03 0.01 -0.07 -0.04 7.69 7.57 1pwkA7 ALA 28 H -0.08 0.27 -0.45 -0.55 8.40 7.59 1pwkA7 ALA 28 HA -0.45 0.01 0.41 -0.75 4.34 3.56 1pwkA7 ALA 28 HB3 -0.02 -0.02 0.16 -0.04 1.41 1.49 1pwkA7 MET 29 H -0.08 0.38 -0.46 -0.55 8.47 7.77 1pwkA7 MET 29 HA -0.03 0.24 0.67 -0.75 4.52 4.64 1pwkA7 MET 29 HB2 -0.06 0.06 0.17 -0.04 2.15 2.28 1pwkA7 MET 29 HB3 -0.05 -0.08 0.04 -0.04 2.03 1.90 1pwkA7 MET 29 HG2 -0.05 0.07 0.04 -0.04 2.63 2.65 1pwkA7 MET 29 HG3 -0.08 -0.13 -0.04 -0.04 2.56 2.27 1pwkA7 MET 29 HE3 -0.02 -0.01 0.05 -0.04 2.10 2.07 1pwkA7 GLU 30 H -0.10 0.22 -0.31 -0.55 8.60 7.87 1pwkA7 GLU 30 HA -0.07 0.09 0.60 -0.75 4.29 4.16 1pwkA7 GLU 30 HB2 -0.08 -0.06 0.05 -0.04 2.09 1.96 1pwkA7 GLU 30 HB3 -0.07 0.02 0.12 -0.04 1.99 2.02 1pwkA7 GLU 30 HG2 -0.10 0.04 0.42 -0.04 2.34 2.66 1pwkA7 GLU 30 HG3 -0.12 0.03 -0.03 -0.04 2.34 2.17 1pwkA7 LYS 31 H -0.20 0.62 -0.03 -0.55 8.42 8.25 1pwkA7 LYS 31 HA -0.29 0.04 0.50 -0.75 4.32 3.82 1pwkA7 LYS 31 HB2 -0.30 -0.04 0.09 -0.04 1.87 1.58 1pwkA7 LYS 31 HB3 -0.51 0.02 0.09 -0.04 1.79 1.35 1pwkA7 LYS 31 HG2 -1.22 -0.04 -0.14 -0.04 1.46 0.02 1pwkA7 LYS 31 HG3 -0.42 -0.02 0.05 -0.04 1.46 1.03 1pwkA7 LYS 31 HD2 -0.57 -0.01 -0.07 -0.04 1.69 1.00 1pwkA7 LYS 31 HD3 -0.18 -0.04 -0.03 -0.04 1.68 1.39 1pwkA7 LYS 31 HE2 -0.13 -0.01 -0.01 -0.04 2.99 2.79 1pwkA7 LYS 31 HE3 -0.20 0.04 -0.04 -0.04 2.99 2.75 1pwkA7 TYR 32 H -0.15 0.30 -0.48 -0.55 8.29 7.42 1pwkA7 TYR 32 HA -0.08 0.07 0.78 -0.75 4.56 4.57 1pwkA7 TYR 32 HB2 -0.16 0.28 0.03 -0.04 3.06 3.17 1pwkA7 TYR 32 HB3 -0.07 -0.34 -0.06 -0.04 2.98 2.47 1pwkA7 TYR 32 HD2 -0.25 -0.03 -0.02 -0.04 7.15 6.81 1pwkA7 TYR 32 HE2 0.04 -0.00 -0.03 -0.04 6.85 6.82 1pwkA7 ASN 33 H 0.09 0.09 0.10 -0.55 8.53 8.25 1pwkA7 ASN 33 HA 0.01 0.34 0.94 -0.75 4.76 5.30 1pwkA7 ASN 33 HB2 0.01 -0.07 0.05 -0.04 2.88 2.84 1pwkA7 ASN 33 HB3 0.00 -0.02 0.18 -0.04 2.79 2.91 1pwkA7 ASN 33 HD21 -0.03 0.05 -0.04 -0.04 7.03 6.98 1pwkA7 ASN 33 HD22 -0.01 -0.07 -0.01 -0.04 7.74 7.61 1pwkA7 ILE 34 H 0.06 -0.02 -0.11 -0.55 8.25 7.64 1pwkA7 ILE 34 HA 0.01 0.26 0.63 -0.75 4.18 4.32 1pwkA7 ILE 34 HB -0.04 -0.40 0.16 -0.04 1.89 1.57 1pwkA7 ILE 34 HG12 0.05 0.05 0.04 -0.04 1.49 1.60 1pwkA7 ILE 34 HG13 0.02 0.00 0.07 -0.04 1.21 1.26 1pwkA7 ILE 34 HG23 -0.01 0.07 0.14 -0.04 0.93 1.08 1pwkA7 ILE 34 HD13 -0.02 0.04 0.04 -0.04 0.88 0.90 1pwkA7 GLU 35 H -0.02 -0.01 0.24 -0.55 8.60 8.27 1pwkA7 GLU 35 HA -0.02 0.30 0.91 -0.75 4.29 4.72 1pwkA7 GLU 35 HB2 -0.02 0.04 0.05 -0.04 2.09 2.11 1pwkA7 GLU 35 HB3 -0.01 0.12 -0.08 -0.04 1.99 1.98 1pwkA7 GLU 35 HG2 -0.01 -0.06 0.10 -0.04 2.34 2.33 1pwkA7 GLU 35 HG3 -0.02 0.02 -0.08 -0.04 2.34 2.21 1pwkA7 LYS 36 H -0.04 -0.03 0.24 -0.55 8.42 8.03 1pwkA7 LYS 36 HA -0.04 0.26 0.74 -0.75 4.32 4.53 1pwkA7 LYS 36 HB2 -0.05 0.00 0.11 -0.04 1.87 1.89 1pwkA7 LYS 36 HB3 -0.04 0.10 0.11 -0.04 1.79 1.91 1pwkA7 LYS 36 HG2 -0.03 -0.10 0.04 -0.04 1.46 1.34 1pwkA7 LYS 36 HG3 -0.03 0.09 0.04 -0.04 1.46 1.52 1pwkA7 LYS 36 HD2 -0.03 0.05 0.04 -0.04 1.69 1.71 1pwkA7 LYS 36 HD3 -0.03 0.01 -0.10 -0.04 1.68 1.51 1pwkA7 LYS 36 HE2 -0.02 0.05 -0.00 -0.04 2.99 2.97 1pwkA7 LYS 36 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.88 1pwkA7 ASP 37 H -0.09 -0.03 -0.06 -0.55 8.40 7.68 1pwkA7 ASP 37 HA -0.19 0.25 0.70 -0.75 4.63 4.63 1pwkA7 ASP 37 HB2 -0.26 -0.07 0.03 -0.04 2.71 2.37 1pwkA7 ASP 37 HB3 -0.92 0.14 0.01 -0.04 2.70 1.89 1pwkA7 ILE 38 H -0.05 -0.02 -0.41 -0.55 8.25 7.21 1pwkA7 ILE 38 HA 0.03 0.21 0.39 -0.75 4.18 4.05 1pwkA7 ILE 38 HB -0.01 0.02 -0.12 -0.04 1.89 1.74 1pwkA7 ILE 38 HG12 -0.01 -0.37 -0.47 -0.04 1.49 0.61 1pwkA7 ILE 38 HG13 -0.00 0.20 -0.11 -0.04 1.21 1.26 1pwkA7 ILE 38 HG23 0.01 0.02 -0.13 -0.04 0.93 0.78 1pwkA7 ILE 38 HD13 0.05 -0.08 -0.28 -0.04 0.88 0.53 1pwkA7 ALA 39 H -0.03 0.07 -0.49 -0.55 8.40 7.41 1pwkA7 ALA 39 HA 0.01 0.17 0.55 -0.75 4.34 4.32 1pwkA7 ALA 39 HB3 -0.04 0.05 0.15 -0.04 1.41 1.53 1pwkA7 ALA 40 H -0.04 0.01 -0.60 -0.55 8.40 7.23 1pwkA7 ALA 40 HA -0.03 0.13 0.67 -0.75 4.34 4.35 1pwkA7 ALA 40 HB3 -0.07 0.01 0.18 -0.04 1.41 1.49 1pwkA7 TYR 41 H 0.05 0.25 -0.40 -0.55 8.29 7.64 1pwkA7 TYR 41 HA -0.07 0.14 0.68 -0.75 4.56 4.55 1pwkA7 TYR 41 HB2 -0.13 -0.01 0.09 -0.04 3.06 2.97 1pwkA7 TYR 41 HB3 -0.02 0.04 0.16 -0.04 2.98 3.12 1pwkA7 TYR 41 HD2 0.10 0.02 -0.21 -0.04 7.15 7.02 1pwkA7 TYR 41 HE2 -0.00 -0.00 -0.04 -0.04 6.85 6.77 1pwkA7 ILE 42 H 0.08 0.22 -0.30 -0.55 8.25 7.70 1pwkA7 ILE 42 HA -0.16 0.16 0.61 -0.75 4.18 4.03 1pwkA7 ILE 42 HB 0.08 0.06 0.12 -0.04 1.89 2.10 1pwkA7 ILE 42 HG12 0.09 0.03 -0.16 -0.04 1.49 1.42 1pwkA7 ILE 42 HG13 0.14 -0.02 0.06 -0.04 1.21 1.35 1pwkA7 ILE 42 HG23 0.18 -0.03 -0.09 -0.04 0.93 0.95 1pwkA7 ILE 42 HD13 0.09 -0.05 -0.12 -0.04 0.88 0.76 1pwkA7 LYS 43 H 0.01 0.23 -0.33 -0.55 8.42 7.78 1pwkA7 LYS 43 HA 0.19 0.01 0.56 -0.75 4.32 4.33 1pwkA7 LYS 43 HB2 0.02 0.09 0.25 -0.04 1.87 2.20 1pwkA7 LYS 43 HB3 -0.00 0.02 0.26 -0.04 1.79 2.03 1pwkA7 LYS 43 HG2 0.03 -0.09 -0.08 -0.04 1.46 1.27 1pwkA7 LYS 43 HG3 0.05 0.19 0.25 -0.04 1.46 1.91 1pwkA7 LYS 43 HD2 -0.07 0.02 0.08 -0.04 1.69 1.67 1pwkA7 LYS 43 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.60 1pwkA7 LYS 43 HE2 -0.11 -0.02 0.01 -0.04 2.99 2.82 1pwkA7 LYS 43 HE3 -0.07 -0.07 0.01 -0.04 2.99 2.82 1pwkA7 LYS 44 H -0.05 0.22 -0.45 -0.55 8.42 7.59 1pwkA7 LYS 44 HA -0.02 0.04 0.46 -0.75 4.32 4.05 1pwkA7 LYS 44 HB2 -0.06 0.04 0.18 -0.04 1.87 1.98 1pwkA7 LYS 44 HB3 -0.15 0.07 0.17 -0.04 1.79 1.84 1pwkA7 LYS 44 HG2 -0.08 -0.00 0.01 -0.04 1.46 1.34 1pwkA7 LYS 44 HG3 -0.12 0.00 -0.13 -0.04 1.46 1.17 1pwkA7 LYS 44 HD2 -0.03 -0.08 0.10 -0.04 1.69 1.63 1pwkA7 LYS 44 HD3 -0.04 0.00 0.03 -0.04 1.68 1.63 1pwkA7 LYS 44 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 1pwkA7 LYS 44 HE3 -0.02 0.00 0.01 -0.04 2.99 2.93 1pwkA7 GLU 45 H -0.25 0.11 -0.73 -0.55 8.60 7.19 1pwkA7 GLU 45 HA -0.31 0.08 0.39 -0.75 4.29 3.70 1pwkA7 GLU 45 HB2 -0.66 0.19 0.19 -0.04 2.09 1.77 1pwkA7 GLU 45 HB3 -0.64 -0.04 0.17 -0.04 1.99 1.44 1pwkA7 GLU 45 HG2 -0.46 -0.05 0.01 -0.04 2.34 1.80 1pwkA7 GLU 45 HG3 -0.70 -0.00 -0.23 -0.04 2.34 1.37 1pwkA7 PHE 46 H -0.13 0.29 -0.41 -0.55 8.34 7.53 1pwkA7 PHE 46 HA -0.04 0.24 0.52 -0.75 4.62 4.59 1pwkA7 PHE 46 HB2 -0.20 0.03 0.09 -0.04 3.15 3.04 1pwkA7 PHE 46 HB3 -0.68 -0.02 -0.09 -0.04 3.06 2.23 1pwkA7 PHE 46 HD2 -0.51 0.07 -0.04 -0.04 7.28 6.76 1pwkA7 PHE 46 HE2 -0.39 -0.04 -0.08 -0.04 7.38 6.83 1pwkA7 PHE 46 HZ -0.26 0.02 -0.57 -0.04 7.32 6.47 1pwkA7 ASP 47 H 0.29 0.61 -0.03 -0.55 8.40 8.73 1pwkA7 ASP 47 HA 0.33 0.11 0.17 -0.75 4.63 4.48 1pwkA7 ASP 47 HB2 0.08 -0.06 0.09 -0.04 2.71 2.78 1pwkA7 ASP 47 HB3 0.21 -0.11 0.20 -0.04 2.70 2.96 1pwkA7 LYS 48 H 0.07 0.32 -0.42 -0.55 8.42 7.84 1pwkA7 LYS 48 HA 0.04 0.10 0.64 -0.75 4.32 4.34 1pwkA7 LYS 48 HB2 -0.01 -0.09 0.09 -0.04 1.87 1.81 1pwkA7 LYS 48 HB3 -0.03 0.24 0.07 -0.04 1.79 2.02 1pwkA7 LYS 48 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.37 1pwkA7 LYS 48 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 1pwkA7 LYS 48 HD2 0.01 0.02 0.15 -0.04 1.69 1.84 1pwkA7 LYS 48 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.64 1pwkA7 LYS 48 HE2 -0.00 0.00 0.06 -0.04 2.99 3.01 1pwkA7 LYS 48 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.96 1pwkA7 LYS 49 H 0.14 0.09 -0.75 -0.55 8.42 7.35 1pwkA7 LYS 49 HA 0.10 0.07 0.50 -0.75 4.32 4.23 1pwkA7 LYS 49 HB2 0.01 0.21 0.12 -0.04 1.87 2.17 1pwkA7 LYS 49 HB3 0.06 -0.07 0.17 -0.04 1.79 1.91 1pwkA7 LYS 49 HG2 0.02 0.06 0.07 -0.04 1.46 1.57 1pwkA7 LYS 49 HG3 -0.01 -0.08 -0.68 -0.04 1.46 0.65 1pwkA7 LYS 49 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 1pwkA7 LYS 49 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1pwkA7 LYS 49 HE2 -0.10 0.00 -0.03 -0.04 2.99 2.82 1pwkA7 LYS 49 HE3 -0.07 0.06 0.04 -0.04 2.99 2.97 1pwkA7 TYR 50 H 0.23 0.02 -0.06 -0.55 8.29 7.93 1pwkA7 TYR 50 HA 0.15 -0.02 0.41 -0.75 4.56 4.35 1pwkA7 TYR 50 HB2 0.28 0.16 -0.16 -0.04 3.06 3.30 1pwkA7 TYR 50 HB3 0.48 0.09 -0.02 -0.04 2.98 3.50 1pwkA7 TYR 50 HD2 0.06 0.08 0.02 -0.04 7.15 7.26 1pwkA7 TYR 50 HE2 -0.16 -0.07 -0.03 -0.04 6.85 6.55 1pwkA7 ASN 51 H 0.32 0.20 0.10 -0.55 8.53 8.61 1pwkA7 ASN 51 HA 0.06 0.05 0.38 -0.75 4.76 4.50 1pwkA7 ASN 51 HB2 0.03 0.00 0.16 -0.04 2.88 3.03 1pwkA7 ASN 51 HB3 -0.08 0.02 0.03 -0.04 2.79 2.72 1pwkA7 ASN 51 HD21 -0.07 -0.07 0.02 -0.04 7.03 6.88 1pwkA7 ASN 51 HD22 -0.09 -0.07 0.05 -0.04 7.74 7.59 1pwkA7 PRO 52 HA -0.06 -0.06 0.63 -0.51 4.44 4.43 1pwkA7 PRO 52 HB2 -0.06 0.01 0.03 -0.04 2.28 2.22 1pwkA7 PRO 52 HB3 -0.01 0.05 0.15 -0.04 2.02 2.18 1pwkA7 PRO 52 HG2 -0.05 0.02 0.13 -0.04 2.03 2.09 1pwkA7 PRO 52 HG3 -0.02 0.06 0.12 -0.04 2.03 2.15 1pwkA7 PRO 52 HD2 -0.03 0.09 0.23 -0.04 3.68 3.93 1pwkA7 PRO 52 HD3 0.02 0.18 0.24 -0.04 3.65 4.05 1pwkA7 THR 53 H -0.27 0.12 0.15 -0.55 8.28 7.73 1pwkA7 THR 53 HA -0.17 0.07 0.52 -0.75 4.39 4.06 1pwkA7 THR 53 HB -0.15 0.03 -0.01 -0.04 4.32 4.15 1pwkA7 THR 53 HG23 -0.08 0.04 0.07 -0.04 1.22 1.21 1pwkA7 TRP 54 H 0.12 0.15 0.20 -0.55 7.97 7.90 1pwkA7 TRP 54 HA 0.03 0.41 1.07 -0.75 4.62 5.39 1pwkA7 TRP 54 HB2 0.06 -0.01 0.15 -0.04 3.23 3.39 1pwkA7 TRP 54 HB3 -0.04 -0.10 0.03 -0.04 3.23 3.08 1pwkA7 TRP 54 HD1 0.17 -0.09 -0.21 -0.04 7.22 7.06 1pwkA7 TRP 54 HE1 0.28 0.17 -0.29 -0.04 10.20 10.32 1pwkA7 TRP 54 HE3 -0.03 -0.09 -0.41 -0.04 7.59 7.02 1pwkA7 TRP 54 HZ2 0.07 0.09 -0.17 -0.04 7.44 7.40 1pwkA7 TRP 54 HZ3 0.02 -0.10 -0.23 -0.04 7.13 6.78 1pwkA7 TRP 54 HH2 0.00 -0.04 -0.11 -0.04 7.19 7.00 1pwkA7 HIS 55 H -0.04 0.76 0.37 -0.55 8.41 8.97 1pwkA7 HIS 55 HA -0.22 0.21 0.79 -0.75 4.63 4.66 1pwkA7 HIS 55 HB2 -2.47 -0.05 0.18 -0.04 3.26 0.89 1pwkA7 HIS 55 HB3 -0.59 0.02 0.20 -0.04 3.20 2.79 1pwkA7 HIS 55 HD2 -0.21 0.16 0.06 -0.04 6.97 6.94 1pwkA7 HIS 55 HE1 0.05 0.05 -0.05 -0.04 7.75 7.76 1pwkA7 CYS 56 H -0.00 0.22 -0.42 -0.55 8.50 7.75 1pwkA7 CYS 56 HA -0.09 0.18 0.42 -0.75 4.58 4.33 1pwkA7 CYS 56 HB2 0.08 -0.06 -0.03 -0.04 2.97 2.91 1pwkA7 CYS 56 HB3 0.05 0.03 0.11 -0.04 2.97 3.13 1pwkA7 ILE 57 H -0.13 0.73 0.53 -0.55 8.25 8.84 1pwkA7 ILE 57 HA -0.09 0.15 0.90 -0.75 4.18 4.38 1pwkA7 ILE 57 HB -0.16 -0.03 0.13 -0.04 1.89 1.79 1pwkA7 ILE 57 HG12 -0.08 -0.02 -0.15 -0.04 1.49 1.20 1pwkA7 ILE 57 HG13 -0.11 0.35 -0.02 -0.04 1.21 1.39 1pwkA7 ILE 57 HG23 -0.17 0.02 0.08 -0.04 0.93 0.82 1pwkA7 ILE 57 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 1pwkA7 VAL 58 H -0.14 0.20 0.24 -0.55 8.24 8.00 1pwkA7 VAL 58 HA -0.14 0.22 1.05 -0.75 4.13 4.51 1pwkA7 VAL 58 HB -0.04 0.01 -0.12 -0.04 2.12 1.93 1pwkA7 VAL 58 HG13 -0.05 0.01 0.05 -0.04 0.97 0.94 1pwkA7 VAL 58 HG23 -0.02 -0.00 -0.03 -0.04 0.95 0.86 1pwkA7 GLY 59 H -0.06 0.28 0.28 -0.55 8.43 8.39 1pwkA7 GLY 59 HA2 0.01 0.15 0.56 -0.51 4.01 4.23 1pwkA7 GLY 59 HA3 -0.13 -0.01 0.37 -0.51 4.01 3.73 1pwkA7 ARG 60 H 0.30 0.17 0.11 -0.55 8.46 8.50 1pwkA7 ARG 60 HA 0.15 0.31 0.98 -0.75 4.34 5.03 1pwkA7 ARG 60 HB2 0.10 -0.02 0.06 -0.04 1.90 1.99 1pwkA7 ARG 60 HB3 0.11 -0.03 0.19 -0.04 1.80 2.03 1pwkA7 ARG 60 HG2 0.08 0.04 0.12 -0.04 1.67 1.87 1pwkA7 ARG 60 HG3 0.08 0.10 0.06 -0.04 1.67 1.86 1pwkA7 ARG 60 HD2 0.05 -0.03 0.02 -0.04 3.22 3.22 1pwkA7 ARG 60 HD3 0.05 -0.02 0.04 -0.04 3.22 3.26 1pwkA7 SER 61 H 0.31 0.14 -0.37 -0.55 8.46 7.99 1pwkA7 SER 61 HA -0.04 -0.08 0.14 -0.75 4.49 3.75 1pwkA7 SER 61 HB2 0.35 0.01 -0.18 -0.04 3.95 4.09 1pwkA7 SER 61 HB3 0.12 0.18 -0.17 -0.04 3.93 4.01 1pwkA7 GLY 62 H -0.20 -0.13 -0.47 -0.55 8.43 7.08 1pwkA7 GLY 62 HA2 -0.03 0.24 0.48 -0.51 4.01 4.18 1pwkA7 GLY 62 HA3 -0.02 -0.05 0.24 -0.51 4.01 3.67 1pwkA7 ASN 63 H -0.45 -0.01 -0.09 -0.55 8.53 7.43 1pwkA7 ASN 63 HA -0.17 0.05 0.22 -0.75 4.76 4.11 1pwkA7 ASN 63 HB2 -0.03 -0.01 0.12 -0.04 2.88 2.91 1pwkA7 ASN 63 HB3 -0.06 0.36 0.15 -0.04 2.79 3.20 1pwkA7 ASN 63 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.94 1pwkA7 ASN 63 HD22 -0.02 0.05 -0.04 -0.04 7.74 7.69 1pwkA7 PHE 64 H -0.81 0.10 0.02 -0.55 8.34 7.11 1pwkA7 PHE 64 HA 0.14 0.29 0.81 -0.75 4.62 5.10 1pwkA7 PHE 64 HB2 0.10 0.07 0.06 -0.04 3.15 3.34 1pwkA7 PHE 64 HB3 0.10 0.10 -0.08 -0.04 3.06 3.14 1pwkA7 PHE 64 HD2 0.09 0.07 -0.31 -0.04 7.28 7.09 1pwkA7 PHE 64 HE2 -0.02 -0.02 -0.12 -0.04 7.38 7.18 1pwkA7 PHE 64 HZ -0.00 -0.12 -0.14 -0.04 7.32 7.02 1pwkA7 GLY 65 H -0.04 0.09 -0.08 -0.55 8.43 7.85 1pwkA7 GLY 65 HA2 0.48 0.21 0.65 -0.51 4.01 4.84 1pwkA7 GLY 65 HA3 0.18 0.09 0.25 -0.51 4.01 4.02 1pwkA7 SER 66 H 0.09 0.05 -0.64 -0.55 8.46 7.41 1pwkA7 SER 66 HA -0.15 0.14 0.46 -0.75 4.49 4.19 1pwkA7 SER 66 HB2 -0.05 0.11 -0.22 -0.04 3.95 3.75 1pwkA7 SER 66 HB3 -0.00 0.01 -0.13 -0.04 3.93 3.76 1pwkA7 TYR 67 H 0.08 0.01 -0.07 -0.55 8.29 7.77 1pwkA7 TYR 67 HA 0.02 0.13 0.45 -0.75 4.56 4.41 1pwkA7 TYR 67 HB2 0.03 0.17 -0.18 -0.04 3.06 3.03 1pwkA7 TYR 67 HB3 0.07 0.01 -0.08 -0.04 2.98 2.94 1pwkA7 TYR 67 HD2 0.09 0.01 0.06 -0.04 7.15 7.26 1pwkA7 TYR 67 HE2 0.06 0.01 0.02 -0.04 6.85 6.90 1pwkA7 VAL 68 H -0.07 -0.05 0.06 -0.55 8.24 7.62 1pwkA7 VAL 68 HA -0.60 0.30 0.84 -0.75 4.13 3.93 1pwkA7 VAL 68 HB 0.05 -0.03 0.00 -0.04 2.12 2.11 1pwkA7 VAL 68 HG13 -0.02 0.02 0.07 -0.04 0.97 1.00 1pwkA7 VAL 68 HG23 0.15 -0.04 -0.02 -0.04 0.95 1.00 1pwkA7 THR 69 H -0.28 -0.04 -0.14 -0.55 8.28 7.27 1pwkA7 THR 69 HA -0.44 0.12 0.37 -0.75 4.39 3.68 1pwkA7 THR 69 HB -0.11 -0.02 0.07 -0.04 4.32 4.22 1pwkA7 THR 69 HG23 0.08 -0.00 -0.06 -0.04 1.22 1.20 1pwkA7 HIS 70 H 0.04 0.09 -0.11 -0.55 8.41 7.90 1pwkA7 HIS 70 HA -0.10 0.04 0.22 -0.75 4.63 4.04 1pwkA7 HIS 70 HB2 -0.15 0.26 -0.23 -0.04 3.26 3.10 1pwkA7 HIS 70 HB3 -0.09 0.03 0.10 -0.04 3.20 3.19 1pwkA7 HIS 70 HD2 -0.28 -0.15 -0.20 -0.04 6.97 6.30 1pwkA7 HIS 70 HE1 -0.21 -0.02 -0.01 -0.04 7.75 7.47 1pwkA7 GLU 71 H 0.02 -0.19 -0.81 -0.55 8.60 7.07 1pwkA7 GLU 71 HA 0.05 -0.07 0.19 -0.75 4.29 3.70 1pwkA7 GLU 71 HB2 0.02 0.34 0.46 -0.04 2.09 2.87 1pwkA7 GLU 71 HB3 0.02 -0.02 0.17 -0.04 1.99 2.11 1pwkA7 GLU 71 HG2 0.02 -0.11 -0.71 -0.04 2.34 1.50 1pwkA7 GLU 71 HG3 0.01 0.03 -0.09 -0.04 2.34 2.25 1pwkA7 THR 72 H 0.01 0.04 -0.09 -0.55 8.28 7.70 1pwkA7 THR 72 HA -0.02 0.13 0.40 -0.75 4.39 4.15 1pwkA7 THR 72 HB 0.18 -0.16 0.04 -0.04 4.32 4.33 1pwkA7 THR 72 HG23 0.10 -0.05 -0.23 -0.04 1.22 1.00 1pwkA7 LYS 73 H 0.08 -0.07 -0.41 -0.55 8.42 7.47 1pwkA7 LYS 73 HA -0.07 -0.03 0.26 -0.75 4.32 3.73 1pwkA7 LYS 73 HB2 0.24 0.28 0.50 -0.04 1.87 2.85 1pwkA7 LYS 73 HB3 0.12 -0.09 0.10 -0.04 1.79 1.89 1pwkA7 LYS 73 HG2 0.04 0.23 -0.59 -0.04 1.46 1.10 1pwkA7 LYS 73 HG3 0.05 -0.04 -0.05 -0.04 1.46 1.39 1pwkA7 LYS 73 HD2 0.00 -0.14 -0.08 -0.04 1.69 1.43 1pwkA7 LYS 73 HD3 0.01 0.06 -0.04 -0.04 1.68 1.67 1pwkA7 LYS 73 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.91 1pwkA7 LYS 73 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 1pwkA7 HIS 74 H 0.12 0.33 -0.73 -0.55 8.41 7.58 1pwkA7 HIS 74 HA -0.35 0.22 0.74 -0.75 4.63 4.49 1pwkA7 HIS 74 HB2 0.05 0.00 0.03 -0.04 3.26 3.30 1pwkA7 HIS 74 HB3 0.04 -0.09 0.05 -0.04 3.20 3.16 1pwkA7 HIS 74 HD2 -0.01 -0.11 0.10 -0.04 6.97 6.91 1pwkA7 HIS 74 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.63 1pwkA7 PHE 75 H -0.20 0.25 0.08 -0.55 8.34 7.92 1pwkA7 PHE 75 HA 0.31 0.06 0.53 -0.75 4.62 4.76 1pwkA7 PHE 75 HB2 0.28 0.04 -0.08 -0.04 3.15 3.35 1pwkA7 PHE 75 HB3 0.06 0.24 0.09 -0.04 3.06 3.42 1pwkA7 PHE 75 HD2 0.11 0.02 -0.43 -0.04 7.28 6.94 1pwkA7 PHE 75 HE2 -0.03 -0.03 -0.15 -0.04 7.38 7.13 1pwkA7 PHE 75 HZ -0.05 0.06 -0.11 -0.04 7.32 7.18 1pwkA7 ILE 76 H 0.24 0.68 0.29 -0.55 8.25 8.90 1pwkA7 ILE 76 HA 0.32 0.12 0.93 -0.75 4.18 4.80 1pwkA7 ILE 76 HB -0.02 -0.10 0.00 -0.04 1.89 1.73 1pwkA7 ILE 76 HG12 -0.54 -0.01 -0.30 -0.04 1.49 0.59 1pwkA7 ILE 76 HG13 -0.08 0.16 0.16 -0.04 1.21 1.41 1pwkA7 ILE 76 HG23 -0.20 -0.05 -0.01 -0.04 0.93 0.63 1pwkA7 ILE 76 HD13 -0.43 -0.01 -0.06 -0.04 0.88 0.34 1pwkA7 TYR 77 H 0.26 0.70 0.36 -0.55 8.29 9.06 1pwkA7 TYR 77 HA 0.02 0.29 1.06 -0.75 4.56 5.18 1pwkA7 TYR 77 HB2 0.13 -0.08 0.20 -0.04 3.06 3.26 1pwkA7 TYR 77 HB3 0.12 0.03 0.03 -0.04 2.98 3.12 1pwkA7 TYR 77 HD2 0.14 -0.09 -0.31 -0.04 7.15 6.85 1pwkA7 TYR 77 HE2 -0.25 0.03 -0.14 -0.04 6.85 6.44 1pwkA7 PHE 78 H 0.35 0.64 0.34 -0.55 8.34 9.12 1pwkA7 PHE 78 HA 0.29 0.05 1.03 -0.75 4.62 5.23 1pwkA7 PHE 78 HB2 0.12 0.11 -0.01 -0.04 3.15 3.34 1pwkA7 PHE 78 HB3 0.13 -0.02 -0.06 -0.04 3.06 3.07 1pwkA7 PHE 78 HD2 0.03 0.06 0.09 -0.04 7.28 7.42 1pwkA7 PHE 78 HE2 0.00 -0.06 -0.29 -0.04 7.38 6.99 1pwkA7 PHE 78 HZ 0.02 0.06 -0.29 -0.04 7.32 7.07 1pwkA7 TYR 79 H 0.49 0.68 0.28 -0.55 8.29 9.19 1pwkA7 TYR 79 HA 0.10 0.13 1.13 -0.75 4.56 5.16 1pwkA7 TYR 79 HB2 0.07 0.10 0.15 -0.04 3.06 3.34 1pwkA7 TYR 79 HB3 0.06 0.06 0.03 -0.04 2.98 3.10 1pwkA7 TYR 79 HD2 0.13 0.05 -0.13 -0.04 7.15 7.16 1pwkA7 TYR 79 HE2 0.08 -0.04 -0.13 -0.04 6.85 6.72 1pwkA7 LEU 80 H 0.12 0.71 0.10 -0.55 8.37 8.74 1pwkA7 LEU 80 HA 0.00 0.05 0.71 -0.75 4.35 4.36 1pwkA7 LEU 80 HB2 -0.05 0.03 0.05 -0.04 1.64 1.63 1pwkA7 LEU 80 HB3 -0.14 0.07 -0.14 -0.04 1.64 1.39 1pwkA7 LEU 80 HG -0.01 -0.10 0.19 -0.04 1.64 1.67 1pwkA7 LEU 80 HD13 -0.08 0.03 -0.04 -0.04 0.93 0.79 1pwkA7 LEU 80 HD23 -0.09 0.06 -0.29 -0.04 0.89 0.52 1pwkA7 GLY 81 H 0.04 0.29 -0.16 -0.55 8.43 8.06 1pwkA7 GLY 81 HA2 0.03 0.09 0.38 -0.51 4.01 3.99 1pwkA7 GLY 81 HA3 0.02 0.09 0.54 -0.51 4.01 4.16 1pwkA7 GLN 82 H 0.05 0.31 0.33 -0.55 8.47 8.62 1pwkA7 GLN 82 HA 0.09 0.23 0.82 -0.75 4.36 4.74 1pwkA7 GLN 82 HB2 0.06 0.01 0.11 -0.04 2.15 2.28 1pwkA7 GLN 82 HB3 0.04 0.04 -0.06 -0.04 2.02 2.00 1pwkA7 GLN 82 HG2 0.05 0.00 -0.14 -0.04 2.40 2.27 1pwkA7 GLN 82 HG3 0.03 0.01 -0.02 -0.04 2.39 2.38 1pwkA7 GLN 82 HE21 0.02 0.02 0.01 -0.04 6.97 6.97 1pwkA7 GLN 82 HE22 0.02 0.04 -0.06 -0.04 7.69 7.65 1pwkA7 VAL 83 H 0.08 0.24 0.09 -0.55 8.24 8.10 1pwkA7 VAL 83 HA 0.11 0.27 1.03 -0.75 4.13 4.78 1pwkA7 VAL 83 HB 0.02 -0.02 0.09 -0.04 2.12 2.16 1pwkA7 VAL 83 HG13 0.03 0.00 0.07 -0.04 0.97 1.03 1pwkA7 VAL 83 HG23 0.03 0.03 0.00 -0.04 0.95 0.97 1pwkA7 ALA 84 H 0.12 0.70 0.37 -0.55 8.40 9.05 1pwkA7 ALA 84 HA -0.20 0.24 0.99 -0.75 4.34 4.61 1pwkA7 ALA 84 HB3 -0.26 -0.02 -0.10 -0.04 1.41 0.99 1pwkA7 ILE 85 H 0.08 0.62 0.34 -0.55 8.25 8.73 1pwkA7 ILE 85 HA -0.05 0.30 1.22 -0.75 4.18 4.90 1pwkA7 ILE 85 HB 0.31 -0.02 0.05 -0.04 1.89 2.18 1pwkA7 ILE 85 HG12 -0.01 0.07 -0.10 -0.04 1.49 1.41 1pwkA7 ILE 85 HG13 0.00 -0.13 -0.17 -0.04 1.21 0.87 1pwkA7 ILE 85 HG23 0.18 0.02 -0.25 -0.04 0.93 0.83 1pwkA7 ILE 85 HD13 0.03 0.00 -0.17 -0.04 0.88 0.70 1pwkA7 LEU 86 H -0.09 0.78 0.33 -0.55 8.37 8.84 1pwkA7 LEU 86 HA -0.34 0.26 1.16 -0.75 4.35 4.68 1pwkA7 LEU 86 HB2 -0.13 0.01 0.22 -0.04 1.64 1.69 1pwkA7 LEU 86 HB3 -0.76 0.02 0.05 -0.04 1.64 0.91 1pwkA7 LEU 86 HG 0.07 0.02 -0.37 -0.04 1.64 1.32 1pwkA7 LEU 86 HD13 -0.32 0.02 -0.24 -0.04 0.93 0.35 1pwkA7 LEU 86 HD23 0.40 -0.07 -0.18 -0.04 0.89 0.99 1pwkA7 LEU 87 H -0.25 0.37 0.16 -0.55 8.37 8.10 1pwkA7 LEU 87 HA -0.12 0.15 0.70 -0.75 4.35 4.32 1pwkA7 LEU 87 HB2 -0.08 0.02 -0.10 -0.04 1.64 1.44 1pwkA7 LEU 87 HB3 -0.24 -0.05 0.02 -0.04 1.64 1.34 1pwkA7 LEU 87 HG -0.01 -0.04 -0.07 -0.04 1.64 1.48 1pwkA7 LEU 87 HD13 -0.26 0.02 -0.12 -0.04 0.93 0.54 1pwkA7 LEU 87 HD23 -0.37 -0.00 -0.36 -0.04 0.89 0.11 1pwkA7 PHE 88 H -0.13 0.14 0.09 -0.55 8.34 7.89 1pwkA7 PHE 88 HA 0.38 0.05 0.43 -0.75 4.62 4.72 1pwkA7 PHE 88 HB2 0.26 0.39 0.29 -0.04 3.15 4.05 1pwkA7 PHE 88 HB3 0.19 -0.10 -0.11 -0.04 3.06 3.00 1pwkA7 PHE 88 HD2 -0.14 -0.05 -0.45 -0.04 7.28 6.60 1pwkA7 PHE 88 HE2 -0.52 -0.01 -0.02 -0.04 7.38 6.79 1pwkA7 PHE 88 HZ -0.18 0.02 0.03 -0.04 7.32 7.16 1pwkA7 LYS 89 H 0.42 0.35 0.04 -0.55 8.42 8.68 1pwkA7 LYS 89 HA -0.08 0.30 1.10 -0.75 4.32 4.90 1pwkA7 LYS 89 HB2 -1.41 0.01 -0.10 -0.04 1.87 0.33 1pwkA7 LYS 89 HB3 -0.25 -0.01 0.14 -0.04 1.79 1.64 1pwkA7 LYS 89 HG2 -0.50 0.04 -0.04 -0.04 1.46 0.92 1pwkA7 LYS 89 HG3 -0.23 -0.21 -0.12 -0.04 1.46 0.84 1pwkA7 LYS 89 HD2 -0.36 0.01 0.05 -0.04 1.69 1.35 1pwkA7 LYS 89 HD3 -0.38 0.27 0.23 -0.04 1.68 1.76 1pwkA7 LYS 89 HE2 -0.93 -0.15 -0.61 -0.04 2.99 1.25 1pwkA7 LYS 89 HE3 -2.37 -0.09 -0.34 -0.04 2.99 0.15 1pwkA7 SER 90 H 0.04 0.21 0.10 -0.55 8.46 8.26 1pwkA7 SER 90 HA 0.01 0.26 0.84 -0.75 4.49 4.84 1pwkA7 SER 90 HB2 -0.05 0.08 0.19 -0.04 3.95 4.13 1pwkA7 SER 90 HB3 -0.07 -0.02 0.07 -0.04 3.93 3.87 1pwkA7 GLY 91 H -0.06 0.03 -0.61 -0.55 8.43 7.24 1pwkA7 GLY 91 HA2 -0.01 0.21 0.61 -0.51 4.01 4.31 1pwkA7 GLY 91 HA3 -0.07 0.03 0.18 -0.51 4.01 3.64