============================================================================= 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 -0.612 4.453 -11.683 -99.200 -91.000 TYR 41 0.840 1.823 -0.463 -9.058 -99.200 -91.000 PHE 46 1.000 -0.090 -7.561 -2.957 -99.200 -91.000 TYR 50 0.840 -0.443 -14.317 -2.547 -99.200 -91.000 TRP 54 1.040 -4.639 -10.259 -3.504 -99.200 -91.000 TRP6 54 1.020 -3.618 -10.773 -1.444 -99.200 -91.000 HIS 55 0.900 -11.862 -7.946 -1.609 -99.200 -91.000 PHE 64 1.000 -9.470 3.231 6.574 -99.200 -91.000 TYR 67 0.840 -14.564 -1.783 10.739 -99.200 -91.000 HIS 70 0.900 -16.240 -7.889 7.175 -99.200 -91.000 HIS 74 0.900 -5.105 -14.883 3.122 -99.200 -91.000 PHE 75 1.000 -6.365 -8.456 7.866 -99.200 -91.000 TYR 77 0.840 -5.477 -0.456 9.098 -99.200 -91.000 PHE 78 1.000 0.364 -0.181 3.850 -99.200 -91.000 TYR 79 0.840 -2.947 3.533 10.515 -99.200 -91.000 PHE 88 1.000 -10.264 -6.351 3.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwkA20 MET 1 HA 0.00 -0.14 0.17 -0.75 4.52 3.80 1pwkA20 MET 1 HB2 0.00 0.02 0.09 -0.04 2.15 2.22 1pwkA20 MET 1 HB3 0.00 -0.06 -0.03 -0.04 2.03 1.90 1pwkA20 MET 1 HG2 -0.00 -0.02 0.02 -0.04 2.63 2.59 1pwkA20 MET 1 HG3 -0.00 0.03 0.03 -0.04 2.56 2.58 1pwkA20 MET 1 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 1pwkA20 SER 2 H 0.01 0.02 -0.10 -0.55 8.46 7.85 1pwkA20 SER 2 HA 0.01 0.04 0.37 -0.75 4.49 4.15 1pwkA20 SER 2 HB2 0.01 -0.04 0.16 -0.04 3.95 4.04 1pwkA20 SER 2 HB3 0.01 0.27 0.02 -0.04 3.93 4.19 1pwkA20 ASP 3 H 0.01 0.11 0.06 -0.55 8.40 8.03 1pwkA20 ASP 3 HA 0.01 -0.04 0.41 -0.75 4.63 4.26 1pwkA20 ASP 3 HB2 0.02 0.34 0.23 -0.04 2.71 3.26 1pwkA20 ASP 3 HB3 0.02 -0.18 0.14 -0.04 2.70 2.64 1pwkA20 ARG 4 H 0.01 0.12 0.00 -0.55 8.46 8.04 1pwkA20 ARG 4 HA 0.03 0.15 0.58 -0.75 4.34 4.34 1pwkA20 ARG 4 HB2 0.01 -0.04 -0.01 -0.04 1.90 1.81 1pwkA20 ARG 4 HB3 0.00 0.05 0.12 -0.04 1.80 1.93 1pwkA20 ARG 4 HG2 0.01 0.02 -0.76 -0.04 1.67 0.90 1pwkA20 ARG 4 HG3 0.01 0.04 -0.13 -0.04 1.67 1.54 1pwkA20 ARG 4 HD2 0.01 -0.05 0.00 -0.04 3.22 3.14 1pwkA20 ARG 4 HD3 0.03 0.08 0.16 -0.04 3.22 3.45 1pwkA20 LYS 5 H 0.03 0.04 0.04 -0.55 8.42 7.97 1pwkA20 LYS 5 HA 0.01 0.19 0.53 -0.75 4.32 4.29 1pwkA20 LYS 5 HB2 0.02 0.10 0.02 -0.04 1.87 1.97 1pwkA20 LYS 5 HB3 0.01 0.00 0.11 -0.04 1.79 1.88 1pwkA20 LYS 5 HG2 0.04 -0.20 0.19 -0.04 1.46 1.45 1pwkA20 LYS 5 HG3 0.05 -0.02 -0.12 -0.04 1.46 1.33 1pwkA20 LYS 5 HD2 0.02 0.06 -0.02 -0.04 1.69 1.71 1pwkA20 LYS 5 HD3 0.01 0.04 0.05 -0.04 1.68 1.74 1pwkA20 LYS 5 HE2 0.01 0.20 0.09 -0.04 2.99 3.24 1pwkA20 LYS 5 HE3 0.06 -0.07 -0.03 -0.04 2.99 2.91 1pwkA20 ALA 6 H 0.05 -0.25 -0.04 -0.55 8.40 7.60 1pwkA20 ALA 6 HA 0.04 0.21 0.56 -0.75 4.34 4.40 1pwkA20 ALA 6 HB3 -0.05 0.04 0.02 -0.04 1.41 1.38 1pwkA20 VAL 7 H 0.12 0.07 -0.02 -0.55 8.24 7.86 1pwkA20 VAL 7 HA 0.03 0.21 0.96 -0.75 4.13 4.57 1pwkA20 VAL 7 HB 0.15 -0.09 0.11 -0.04 2.12 2.25 1pwkA20 VAL 7 HG13 0.06 0.05 -0.03 -0.04 0.97 1.00 1pwkA20 VAL 7 HG23 0.04 -0.03 -0.20 -0.04 0.95 0.73 1pwkA20 ILE 8 H 0.01 0.20 0.18 -0.55 8.25 8.09 1pwkA20 ILE 8 HA 0.08 -0.08 0.66 -0.75 4.18 4.09 1pwkA20 ILE 8 HB -0.00 0.04 0.07 -0.04 1.89 1.96 1pwkA20 ILE 8 HG12 -0.03 -0.05 -0.01 -0.04 1.49 1.36 1pwkA20 ILE 8 HG13 -0.04 0.07 0.05 -0.04 1.21 1.24 1pwkA20 ILE 8 HG23 0.04 -0.00 -0.03 -0.04 0.93 0.89 1pwkA20 ILE 8 HD13 -0.03 0.02 0.02 -0.04 0.88 0.85 1pwkA20 LYS 9 H -0.10 0.32 0.38 -0.55 8.42 8.47 1pwkA20 LYS 9 HA -0.10 0.20 0.94 -0.75 4.32 4.61 1pwkA20 LYS 9 HB2 -0.59 0.01 0.17 -0.04 1.87 1.41 1pwkA20 LYS 9 HB3 -0.27 -0.04 0.01 -0.04 1.79 1.45 1pwkA20 LYS 9 HG2 -0.30 0.03 -0.53 -0.04 1.46 0.62 1pwkA20 LYS 9 HG3 -1.07 -0.06 -0.15 -0.04 1.46 0.14 1pwkA20 LYS 9 HD2 0.24 -0.01 -0.09 -0.04 1.69 1.79 1pwkA20 LYS 9 HD3 -0.01 -0.06 -0.06 -0.04 1.68 1.51 1pwkA20 LYS 9 HE2 -0.05 -0.05 0.11 -0.04 2.99 2.96 1pwkA20 LYS 9 HE3 -0.01 0.32 0.08 -0.04 2.99 3.34 1pwkA20 ASN 10 H -0.17 0.38 0.35 -0.55 8.53 8.54 1pwkA20 ASN 10 HA -0.08 0.28 0.90 -0.75 4.76 5.09 1pwkA20 ASN 10 HB2 -0.04 -0.03 0.04 -0.04 2.88 2.81 1pwkA20 ASN 10 HB3 -0.21 -0.09 0.05 -0.04 2.79 2.50 1pwkA20 ASN 10 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.91 1pwkA20 ASN 10 HD22 0.04 0.03 -0.07 -0.04 7.74 7.70 1pwkA20 ALA 11 H -0.19 0.18 -0.00 -0.55 8.40 7.84 1pwkA20 ALA 11 HA -0.22 0.11 0.60 -0.75 4.34 4.07 1pwkA20 ALA 11 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.39 1pwkA20 ASP 12 H -0.35 0.31 0.11 -0.55 8.40 7.92 1pwkA20 ASP 12 HA -0.01 0.26 0.73 -0.75 4.63 4.85 1pwkA20 ASP 12 HB2 0.14 -0.28 0.16 -0.04 2.71 2.69 1pwkA20 ASP 12 HB3 0.12 0.17 0.16 -0.04 2.70 3.11 1pwkA20 MET 13 H -0.00 0.22 -0.65 -0.55 8.47 7.49 1pwkA20 MET 13 HA 0.08 0.30 0.90 -0.75 4.52 5.04 1pwkA20 MET 13 HB2 0.03 -0.03 -0.04 -0.04 2.15 2.06 1pwkA20 MET 13 HB3 0.06 -0.25 0.14 -0.04 2.03 1.94 1pwkA20 MET 13 HG2 0.10 0.01 -0.29 -0.04 2.63 2.41 1pwkA20 MET 13 HG3 0.05 -0.05 -0.15 -0.04 2.56 2.38 1pwkA20 MET 13 HE3 0.20 -0.01 -0.35 -0.04 2.10 1.90 1pwkA20 SER 14 H 0.06 0.09 0.15 -0.55 8.46 8.22 1pwkA20 SER 14 HA 0.04 0.24 0.54 -0.75 4.49 4.55 1pwkA20 SER 14 HB2 0.05 -0.19 0.17 -0.04 3.95 3.94 1pwkA20 SER 14 HB3 0.04 0.09 0.08 -0.04 3.93 4.09 1pwkA20 GLU 15 H 0.05 -0.14 0.02 -0.55 8.60 7.97 1pwkA20 GLU 15 HA 0.02 0.08 0.29 -0.75 4.29 3.92 1pwkA20 GLU 15 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 1pwkA20 GLU 15 HB3 0.02 0.37 0.54 -0.04 1.99 2.87 1pwkA20 GLU 15 HG2 0.03 -0.07 -0.65 -0.04 2.34 1.61 1pwkA20 GLU 15 HG3 0.03 -0.06 -0.17 -0.04 2.34 2.10 1pwkA20 ASP 16 H 0.05 0.22 0.08 -0.55 8.40 8.20 1pwkA20 ASP 16 HA 0.05 0.17 0.41 -0.75 4.63 4.51 1pwkA20 ASP 16 HB2 0.05 0.09 0.11 -0.04 2.71 2.92 1pwkA20 ASP 16 HB3 0.08 -0.01 0.07 -0.04 2.70 2.81 1pwkA20 MET 17 H 0.06 -0.15 -0.54 -0.55 8.47 7.29 1pwkA20 MET 17 HA 0.06 0.27 0.71 -0.75 4.52 4.81 1pwkA20 MET 17 HB2 0.02 -0.11 0.02 -0.04 2.15 2.05 1pwkA20 MET 17 HB3 -0.09 0.08 -0.10 -0.04 2.03 1.88 1pwkA20 MET 17 HG2 0.11 -0.11 -0.05 -0.04 2.63 2.54 1pwkA20 MET 17 HG3 0.04 0.08 -0.05 -0.04 2.56 2.58 1pwkA20 MET 17 HE3 -1.28 -0.00 -0.09 -0.04 2.10 0.69 1pwkA20 GLN 18 H 0.04 0.08 -0.08 -0.55 8.47 7.96 1pwkA20 GLN 18 HA 0.08 0.07 0.42 -0.75 4.36 4.18 1pwkA20 GLN 18 HB2 0.02 0.08 0.04 -0.04 2.15 2.25 1pwkA20 GLN 18 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 1pwkA20 GLN 18 HG2 0.02 0.28 0.16 -0.04 2.40 2.81 1pwkA20 GLN 18 HG3 0.01 0.11 0.02 -0.04 2.39 2.49 1pwkA20 GLN 18 HE21 0.00 0.11 -0.05 -0.04 6.97 6.99 1pwkA20 GLN 18 HE22 0.00 0.09 -0.18 -0.04 7.69 7.57 1pwkA20 GLN 19 H 0.04 0.11 -0.68 -0.55 8.47 7.41 1pwkA20 GLN 19 HA 0.00 0.17 0.61 -0.75 4.36 4.38 1pwkA20 GLN 19 HB2 0.04 -0.01 0.08 -0.04 2.15 2.21 1pwkA20 GLN 19 HB3 0.02 0.04 -0.02 -0.04 2.02 2.02 1pwkA20 GLN 19 HG2 0.01 0.02 -0.04 -0.04 2.40 2.34 1pwkA20 GLN 19 HG3 0.02 0.17 -0.02 -0.04 2.39 2.51 1pwkA20 GLN 19 HE21 0.00 0.02 -0.04 -0.04 6.97 6.91 1pwkA20 GLN 19 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 1pwkA20 ASP 20 H 0.09 0.33 -0.16 -0.55 8.40 8.11 1pwkA20 ASP 20 HA 0.05 0.08 0.50 -0.75 4.63 4.51 1pwkA20 ASP 20 HB2 0.26 -0.01 0.20 -0.04 2.71 3.12 1pwkA20 ASP 20 HB3 0.15 0.00 0.10 -0.04 2.70 2.91 1pwkA20 ALA 21 H 0.13 0.36 -0.48 -0.55 8.40 7.86 1pwkA20 ALA 21 HA 0.36 0.08 0.45 -0.75 4.34 4.47 1pwkA20 ALA 21 HB3 0.26 -0.02 -0.01 -0.04 1.41 1.60 1pwkA20 VAL 22 H -0.00 0.39 -0.25 -0.55 8.24 7.83 1pwkA20 VAL 22 HA -0.43 0.04 0.34 -0.75 4.13 3.32 1pwkA20 VAL 22 HB -0.09 0.08 0.11 -0.04 2.12 2.18 1pwkA20 VAL 22 HG13 -0.18 -0.01 -0.01 -0.04 0.97 0.73 1pwkA20 VAL 22 HG23 -0.19 -0.03 0.09 -0.04 0.95 0.77 1pwkA20 ASP 23 H -0.01 0.28 -0.60 -0.55 8.40 7.52 1pwkA20 ASP 23 HA -0.04 0.09 0.60 -0.75 4.63 4.53 1pwkA20 ASP 23 HB2 0.00 0.02 0.16 -0.04 2.71 2.85 1pwkA20 ASP 23 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.64 1pwkA20 CYS 24 H 0.02 0.70 -0.06 -0.55 8.50 8.61 1pwkA20 CYS 24 HA 0.05 0.01 0.35 -0.75 4.58 4.24 1pwkA20 CYS 24 HB2 -0.00 -0.06 0.09 -0.04 2.97 2.95 1pwkA20 CYS 24 HB3 -0.18 0.09 0.18 -0.04 2.97 3.02 1pwkA20 ALA 25 H 0.01 0.18 -1.06 -0.55 8.40 6.98 1pwkA20 ALA 25 HA 0.07 0.07 0.56 -0.75 4.34 4.29 1pwkA20 ALA 25 HB3 0.07 0.02 -0.03 -0.04 1.41 1.43 1pwkA20 THR 26 H -0.06 0.32 -0.11 -0.55 8.28 7.89 1pwkA20 THR 26 HA -0.05 0.10 0.58 -0.75 4.39 4.25 1pwkA20 THR 26 HB -0.05 0.00 0.24 -0.04 4.32 4.47 1pwkA20 THR 26 HG23 -0.05 -0.01 -0.02 -0.04 1.22 1.10 1pwkA20 GLN 27 H -0.08 0.82 0.08 -0.55 8.47 8.74 1pwkA20 GLN 27 HA -0.12 0.11 0.53 -0.75 4.36 4.12 1pwkA20 GLN 27 HB2 -0.09 -0.00 0.02 -0.04 2.15 2.03 1pwkA20 GLN 27 HB3 -0.05 0.00 0.04 -0.04 2.02 1.97 1pwkA20 GLN 27 HG2 -0.06 0.16 0.06 -0.04 2.40 2.53 1pwkA20 GLN 27 HG3 -0.21 0.03 -0.14 -0.04 2.39 2.03 1pwkA20 GLN 27 HE21 0.01 -0.11 -0.90 -0.04 6.97 5.94 1pwkA20 GLN 27 HE22 0.02 0.01 -0.12 -0.04 7.69 7.55 1pwkA20 ALA 28 H -0.24 0.26 -0.47 -0.55 8.40 7.41 1pwkA20 ALA 28 HA -0.81 0.02 0.44 -0.75 4.34 3.23 1pwkA20 ALA 28 HB3 -0.15 -0.03 0.16 -0.04 1.41 1.34 1pwkA20 MET 29 H -0.10 0.28 -0.44 -0.55 8.47 7.67 1pwkA20 MET 29 HA -0.00 0.34 0.64 -0.75 4.52 4.74 1pwkA20 MET 29 HB2 -0.03 0.08 0.17 -0.04 2.15 2.33 1pwkA20 MET 29 HB3 -0.00 -0.05 0.09 -0.04 2.03 2.02 1pwkA20 MET 29 HG2 0.03 0.07 0.12 -0.04 2.63 2.80 1pwkA20 MET 29 HG3 0.04 -0.10 0.05 -0.04 2.56 2.51 1pwkA20 MET 29 HE3 0.10 -0.04 -0.02 -0.04 2.10 2.09 1pwkA20 GLU 30 H -0.12 0.08 -0.54 -0.55 8.60 7.47 1pwkA20 GLU 30 HA -0.06 0.09 0.56 -0.75 4.29 4.13 1pwkA20 GLU 30 HB2 -0.07 0.06 0.10 -0.04 2.09 2.14 1pwkA20 GLU 30 HB3 -0.11 -0.05 0.19 -0.04 1.99 1.98 1pwkA20 GLU 30 HG2 -0.06 -0.07 -0.03 -0.04 2.34 2.14 1pwkA20 GLU 30 HG3 -0.08 0.00 -0.22 -0.04 2.34 2.00 1pwkA20 LYS 31 H -0.21 0.58 -0.07 -0.55 8.42 8.17 1pwkA20 LYS 31 HA -0.22 0.08 0.61 -0.75 4.32 4.04 1pwkA20 LYS 31 HB2 -0.23 -0.04 0.08 -0.04 1.87 1.64 1pwkA20 LYS 31 HB3 -0.45 0.04 0.10 -0.04 1.79 1.44 1pwkA20 LYS 31 HG2 -0.24 -0.04 -0.03 -0.04 1.46 1.11 1pwkA20 LYS 31 HG3 -0.98 -0.04 -0.14 -0.04 1.46 0.26 1pwkA20 LYS 31 HD2 -0.26 0.05 0.13 -0.04 1.69 1.57 1pwkA20 LYS 31 HD3 -0.15 -0.01 0.02 -0.04 1.68 1.49 1pwkA20 LYS 31 HE2 -0.13 -0.02 -0.00 -0.04 2.99 2.80 1pwkA20 LYS 31 HE3 -0.29 -0.03 0.01 -0.04 2.99 2.65 1pwkA20 TYR 32 H -0.13 0.47 -0.18 -0.55 8.29 7.90 1pwkA20 TYR 32 HA -0.03 0.08 0.86 -0.75 4.56 4.72 1pwkA20 TYR 32 HB2 -0.08 0.22 0.03 -0.04 3.06 3.18 1pwkA20 TYR 32 HB3 -0.01 -0.35 -0.06 -0.04 2.98 2.51 1pwkA20 TYR 32 HD2 0.02 -0.01 -0.01 -0.04 7.15 7.11 1pwkA20 TYR 32 HE2 0.16 0.01 -0.03 -0.04 6.85 6.95 1pwkA20 ASN 33 H 0.13 0.10 0.09 -0.55 8.53 8.31 1pwkA20 ASN 33 HA 0.04 0.33 0.93 -0.75 4.76 5.31 1pwkA20 ASN 33 HB2 0.04 -0.07 0.06 -0.04 2.88 2.87 1pwkA20 ASN 33 HB3 0.03 -0.00 0.19 -0.04 2.79 2.96 1pwkA20 ASN 33 HD21 -0.00 0.06 -0.05 -0.04 7.03 6.99 1pwkA20 ASN 33 HD22 0.01 -0.08 -0.01 -0.04 7.74 7.62 1pwkA20 ILE 34 H 0.09 -0.03 -0.17 -0.55 8.25 7.59 1pwkA20 ILE 34 HA 0.03 0.28 0.71 -0.75 4.18 4.45 1pwkA20 ILE 34 HB -0.03 -0.41 0.16 -0.04 1.89 1.57 1pwkA20 ILE 34 HG12 0.06 0.07 0.00 -0.04 1.49 1.58 1pwkA20 ILE 34 HG13 0.04 -0.01 0.07 -0.04 1.21 1.27 1pwkA20 ILE 34 HG23 -0.00 0.07 0.14 -0.04 0.93 1.10 1pwkA20 ILE 34 HD13 -0.02 0.04 0.04 -0.04 0.88 0.89 1pwkA20 GLU 35 H -0.01 0.03 0.24 -0.55 8.60 8.32 1pwkA20 GLU 35 HA 0.02 0.30 0.92 -0.75 4.29 4.77 1pwkA20 GLU 35 HB2 -0.00 -0.00 0.08 -0.04 2.09 2.12 1pwkA20 GLU 35 HB3 0.00 0.05 0.09 -0.04 1.99 2.09 1pwkA20 GLU 35 HG2 0.03 0.10 -0.10 -0.04 2.34 2.34 1pwkA20 GLU 35 HG3 0.02 -0.04 -0.21 -0.04 2.34 2.07 1pwkA20 LYS 36 H -0.03 -0.04 0.23 -0.55 8.42 8.02 1pwkA20 LYS 36 HA -0.04 0.27 0.78 -0.75 4.32 4.58 1pwkA20 LYS 36 HB2 -0.05 0.10 0.11 -0.04 1.87 1.99 1pwkA20 LYS 36 HB3 -0.03 0.07 0.09 -0.04 1.79 1.87 1pwkA20 LYS 36 HG2 -0.04 -0.16 0.15 -0.04 1.46 1.37 1pwkA20 LYS 36 HG3 -0.08 0.05 -0.12 -0.04 1.46 1.27 1pwkA20 LYS 36 HD2 -0.04 0.06 0.00 -0.04 1.69 1.67 1pwkA20 LYS 36 HD3 -0.03 0.03 0.04 -0.04 1.68 1.68 1pwkA20 LYS 36 HE2 -0.03 -0.03 0.04 -0.04 2.99 2.93 1pwkA20 LYS 36 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.91 1pwkA20 ASP 37 H -0.09 -0.03 -0.06 -0.55 8.40 7.67 1pwkA20 ASP 37 HA -0.24 0.25 0.68 -0.75 4.63 4.57 1pwkA20 ASP 37 HB2 -0.29 -0.07 0.02 -0.04 2.71 2.32 1pwkA20 ASP 37 HB3 -1.41 0.14 0.01 -0.04 2.70 1.39 1pwkA20 ILE 38 H -0.02 -0.01 -0.40 -0.55 8.25 7.27 1pwkA20 ILE 38 HA 0.07 0.19 0.40 -0.75 4.18 4.09 1pwkA20 ILE 38 HB 0.04 0.02 -0.10 -0.04 1.89 1.82 1pwkA20 ILE 38 HG12 0.03 -0.31 -0.36 -0.04 1.49 0.82 1pwkA20 ILE 38 HG13 0.05 0.18 -0.07 -0.04 1.21 1.32 1pwkA20 ILE 38 HG23 0.07 0.02 -0.09 -0.04 0.93 0.89 1pwkA20 ILE 38 HD13 0.07 -0.11 -0.35 -0.04 0.88 0.46 1pwkA20 ALA 39 H 0.00 0.06 -0.52 -0.55 8.40 7.40 1pwkA20 ALA 39 HA 0.03 0.15 0.50 -0.75 4.34 4.26 1pwkA20 ALA 39 HB3 -0.02 0.16 0.12 -0.04 1.41 1.63 1pwkA20 ALA 40 H -0.02 0.01 -0.61 -0.55 8.40 7.23 1pwkA20 ALA 40 HA -0.02 0.14 0.62 -0.75 4.34 4.33 1pwkA20 ALA 40 HB3 -0.07 -0.00 0.17 -0.04 1.41 1.47 1pwkA20 TYR 41 H 0.10 0.21 -0.46 -0.55 8.29 7.59 1pwkA20 TYR 41 HA -0.01 0.12 0.60 -0.75 4.56 4.52 1pwkA20 TYR 41 HB2 0.13 0.06 0.11 -0.04 3.06 3.31 1pwkA20 TYR 41 HB3 0.06 0.01 0.17 -0.04 2.98 3.18 1pwkA20 TYR 41 HD2 0.16 0.02 -0.27 -0.04 7.15 7.02 1pwkA20 TYR 41 HE2 -0.05 -0.02 -0.06 -0.04 6.85 6.69 1pwkA20 ILE 42 H 0.13 0.29 -0.27 -0.55 8.25 7.86 1pwkA20 ILE 42 HA -0.08 0.12 0.55 -0.75 4.18 4.01 1pwkA20 ILE 42 HB 0.09 0.06 0.08 -0.04 1.89 2.08 1pwkA20 ILE 42 HG12 0.12 -0.07 -0.20 -0.04 1.49 1.30 1pwkA20 ILE 42 HG13 0.16 0.04 0.07 -0.04 1.21 1.44 1pwkA20 ILE 42 HG23 0.19 -0.03 -0.08 -0.04 0.93 0.97 1pwkA20 ILE 42 HD13 0.14 -0.04 -0.15 -0.04 0.88 0.79 1pwkA20 LYS 43 H 0.02 0.24 -0.37 -0.55 8.42 7.76 1pwkA20 LYS 43 HA 0.11 0.01 0.54 -0.75 4.32 4.22 1pwkA20 LYS 43 HB2 0.03 0.07 0.19 -0.04 1.87 2.12 1pwkA20 LYS 43 HB3 0.01 -0.00 0.18 -0.04 1.79 1.94 1pwkA20 LYS 43 HG2 0.05 -0.08 0.02 -0.04 1.46 1.41 1pwkA20 LYS 43 HG3 0.11 0.07 0.20 -0.04 1.46 1.80 1pwkA20 LYS 43 HD2 -0.04 -0.08 0.03 -0.04 1.69 1.55 1pwkA20 LYS 43 HD3 -0.09 0.08 0.12 -0.04 1.68 1.75 1pwkA20 LYS 43 HE2 -0.09 -0.10 -0.01 -0.04 2.99 2.75 1pwkA20 LYS 43 HE3 -0.03 0.10 0.02 -0.04 2.99 3.03 1pwkA20 LYS 44 H -0.06 0.17 -0.56 -0.55 8.42 7.42 1pwkA20 LYS 44 HA -0.02 0.09 0.56 -0.75 4.32 4.19 1pwkA20 LYS 44 HB2 -0.07 -0.06 0.08 -0.04 1.87 1.77 1pwkA20 LYS 44 HB3 -0.06 0.17 0.18 -0.04 1.79 2.03 1pwkA20 LYS 44 HG2 -0.19 -0.09 0.27 -0.04 1.46 1.41 1pwkA20 LYS 44 HG3 -0.26 -0.02 -0.27 -0.04 1.46 0.87 1pwkA20 LYS 44 HD2 -0.09 -0.05 -0.02 -0.04 1.69 1.48 1pwkA20 LYS 44 HD3 -0.06 0.02 -0.06 -0.04 1.68 1.54 1pwkA20 LYS 44 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1pwkA20 LYS 44 HE3 -0.31 -0.06 0.03 -0.04 2.99 2.62 1pwkA20 GLU 45 H -0.23 0.11 -0.62 -0.55 8.60 7.31 1pwkA20 GLU 45 HA -0.27 0.09 0.40 -0.75 4.29 3.76 1pwkA20 GLU 45 HB2 -0.45 0.22 0.18 -0.04 2.09 2.00 1pwkA20 GLU 45 HB3 -0.64 -0.02 0.14 -0.04 1.99 1.44 1pwkA20 GLU 45 HG2 -0.54 0.00 -0.21 -0.04 2.34 1.55 1pwkA20 GLU 45 HG3 -0.29 -0.01 0.02 -0.04 2.34 2.02 1pwkA20 PHE 46 H -0.34 0.34 -0.31 -0.55 8.34 7.48 1pwkA20 PHE 46 HA -0.22 0.20 0.43 -0.75 4.62 4.28 1pwkA20 PHE 46 HB2 -1.14 0.05 0.04 -0.04 3.15 2.07 1pwkA20 PHE 46 HB3 -2.20 -0.03 -0.10 -0.04 3.06 0.69 1pwkA20 PHE 46 HD2 -0.47 0.09 -0.04 -0.04 7.28 6.82 1pwkA20 PHE 46 HE2 -0.19 -0.05 -0.08 -0.04 7.38 7.03 1pwkA20 PHE 46 HZ -0.14 -0.06 -0.38 -0.04 7.32 6.69 1pwkA20 ASP 47 H 0.10 0.41 -0.23 -0.55 8.40 8.13 1pwkA20 ASP 47 HA 0.45 0.15 0.16 -0.75 4.63 4.64 1pwkA20 ASP 47 HB2 0.26 0.11 0.14 -0.04 2.71 3.17 1pwkA20 ASP 47 HB3 0.10 0.03 0.17 -0.04 2.70 2.96 1pwkA20 LYS 48 H 0.04 0.34 -0.52 -0.55 8.42 7.72 1pwkA20 LYS 48 HA 0.06 0.08 0.59 -0.75 4.32 4.30 1pwkA20 LYS 48 HB2 -0.01 -0.08 0.07 -0.04 1.87 1.81 1pwkA20 LYS 48 HB3 -0.04 0.23 0.06 -0.04 1.79 2.00 1pwkA20 LYS 48 HG2 -0.01 -0.01 0.09 -0.04 1.46 1.49 1pwkA20 LYS 48 HG3 0.01 -0.05 0.10 -0.04 1.46 1.48 1pwkA20 LYS 48 HD2 -0.05 0.02 -0.02 -0.04 1.69 1.60 1pwkA20 LYS 48 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 1pwkA20 LYS 48 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1pwkA20 LYS 48 HE3 -0.03 0.05 0.01 -0.04 2.99 2.98 1pwkA20 LYS 49 H 0.13 0.19 -0.83 -0.55 8.42 7.35 1pwkA20 LYS 49 HA 0.07 0.08 0.57 -0.75 4.32 4.29 1pwkA20 LYS 49 HB2 -0.00 0.02 -0.19 -0.04 1.87 1.65 1pwkA20 LYS 49 HB3 0.01 0.23 0.17 -0.04 1.79 2.16 1pwkA20 LYS 49 HG2 0.00 -0.06 0.06 -0.04 1.46 1.42 1pwkA20 LYS 49 HG3 0.06 -0.05 0.14 -0.04 1.46 1.56 1pwkA20 LYS 49 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 1pwkA20 LYS 49 HD3 0.01 0.03 0.06 -0.04 1.68 1.74 1pwkA20 LYS 49 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1pwkA20 LYS 49 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1pwkA20 TYR 50 H 0.24 0.12 -0.13 -0.55 8.29 7.97 1pwkA20 TYR 50 HA 0.17 -0.03 0.39 -0.75 4.56 4.34 1pwkA20 TYR 50 HB2 0.25 0.24 0.05 -0.04 3.06 3.56 1pwkA20 TYR 50 HB3 0.59 0.10 -0.04 -0.04 2.98 3.59 1pwkA20 TYR 50 HD2 0.26 0.07 -0.20 -0.04 7.15 7.24 1pwkA20 TYR 50 HE2 0.09 -0.06 -0.04 -0.04 6.85 6.80 1pwkA20 ASN 51 H 0.52 0.43 0.12 -0.55 8.53 9.05 1pwkA20 ASN 51 HA 0.20 0.05 0.36 -0.75 4.76 4.62 1pwkA20 ASN 51 HB2 0.38 -0.06 -0.14 -0.04 2.88 3.02 1pwkA20 ASN 51 HB3 0.11 0.04 0.08 -0.04 2.79 2.99 1pwkA20 ASN 51 HD21 0.07 -0.06 0.07 -0.04 7.03 7.06 1pwkA20 ASN 51 HD22 0.10 -0.06 0.07 -0.04 7.74 7.81 1pwkA20 PRO 52 HA 0.17 0.06 0.64 -0.51 4.44 4.79 1pwkA20 PRO 52 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 1pwkA20 PRO 52 HB3 0.07 0.07 0.14 -0.04 2.02 2.26 1pwkA20 PRO 52 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1pwkA20 PRO 52 HG3 0.05 0.05 0.10 -0.04 2.03 2.19 1pwkA20 PRO 52 HD2 0.07 0.10 0.24 -0.04 3.68 4.05 1pwkA20 PRO 52 HD3 0.10 0.16 0.22 -0.04 3.65 4.09 1pwkA20 THR 53 H -0.08 -0.04 0.13 -0.55 8.28 7.74 1pwkA20 THR 53 HA 0.15 0.07 0.47 -0.75 4.39 4.33 1pwkA20 THR 53 HB -0.10 0.08 0.04 -0.04 4.32 4.30 1pwkA20 THR 53 HG23 0.01 0.02 0.13 -0.04 1.22 1.34 1pwkA20 TRP 54 H -0.26 -0.03 0.04 -0.55 7.97 7.17 1pwkA20 TRP 54 HA 0.07 -0.03 0.27 -0.75 4.62 4.18 1pwkA20 TRP 54 HB2 0.02 0.22 -0.04 -0.04 3.23 3.39 1pwkA20 TRP 54 HB3 -0.03 -0.15 0.03 -0.04 3.23 3.05 1pwkA20 TRP 54 HD1 0.07 -0.00 -0.35 -0.04 7.22 6.90 1pwkA20 TRP 54 HE1 0.07 0.22 -0.24 -0.04 10.20 10.21 1pwkA20 TRP 54 HE3 -0.16 -0.16 -0.14 -0.04 7.59 7.08 1pwkA20 TRP 54 HZ2 -1.88 0.07 -0.13 -0.04 7.44 5.46 1pwkA20 TRP 54 HZ3 -0.25 -0.09 -0.16 -0.04 7.13 6.59 1pwkA20 TRP 54 HH2 -0.81 -0.04 -0.11 -0.04 7.19 6.19 1pwkA20 HIS 55 H 0.10 0.11 0.15 -0.55 8.41 8.23 1pwkA20 HIS 55 HA -0.14 0.28 0.88 -0.75 4.63 4.90 1pwkA20 HIS 55 HB2 -1.29 0.08 0.23 -0.04 3.26 2.24 1pwkA20 HIS 55 HB3 -0.43 -0.00 0.19 -0.04 3.20 2.92 1pwkA20 HIS 55 HD2 0.02 0.01 -0.01 -0.04 6.97 6.94 1pwkA20 HIS 55 HE1 -0.04 -0.09 -0.10 -0.04 7.75 7.48 1pwkA20 CYS 56 H 0.01 0.16 -0.08 -0.55 8.50 8.04 1pwkA20 CYS 56 HA -0.12 0.20 0.50 -0.75 4.58 4.40 1pwkA20 CYS 56 HB2 0.03 0.03 -0.11 -0.04 2.97 2.88 1pwkA20 CYS 56 HB3 0.07 -0.11 0.02 -0.04 2.97 2.91 1pwkA20 ILE 57 H -0.14 0.62 0.41 -0.55 8.25 8.59 1pwkA20 ILE 57 HA -0.08 0.16 0.87 -0.75 4.18 4.38 1pwkA20 ILE 57 HB -0.15 -0.02 0.12 -0.04 1.89 1.80 1pwkA20 ILE 57 HG12 -0.09 -0.01 -0.14 -0.04 1.49 1.21 1pwkA20 ILE 57 HG13 -0.15 0.33 0.03 -0.04 1.21 1.37 1pwkA20 ILE 57 HG23 -0.19 0.02 0.08 -0.04 0.93 0.79 1pwkA20 ILE 57 HD13 -0.02 -0.02 0.01 -0.04 0.88 0.82 1pwkA20 VAL 58 H -0.09 0.21 0.24 -0.55 8.24 8.05 1pwkA20 VAL 58 HA 0.03 0.22 1.04 -0.75 4.13 4.66 1pwkA20 VAL 58 HB 0.02 -0.01 -0.13 -0.04 2.12 1.96 1pwkA20 VAL 58 HG13 -0.00 -0.01 0.06 -0.04 0.97 0.98 1pwkA20 VAL 58 HG23 0.09 -0.01 -0.04 -0.04 0.95 0.95 1pwkA20 GLY 59 H 0.20 0.27 0.16 -0.55 8.43 8.52 1pwkA20 GLY 59 HA2 0.04 0.18 0.68 -0.51 4.01 4.39 1pwkA20 GLY 59 HA3 0.12 -0.09 0.43 -0.51 4.01 3.96 1pwkA20 ARG 60 H 0.62 -0.01 0.10 -0.55 8.46 8.62 1pwkA20 ARG 60 HA 0.19 0.18 0.92 -0.75 4.34 4.88 1pwkA20 ARG 60 HB2 0.14 -0.25 0.16 -0.04 1.90 1.91 1pwkA20 ARG 60 HB3 0.08 0.19 0.17 -0.04 1.80 2.20 1pwkA20 ARG 60 HG2 0.10 0.18 0.09 -0.04 1.67 2.00 1pwkA20 ARG 60 HG3 0.13 -0.17 -0.55 -0.04 1.67 1.03 1pwkA20 ARG 60 HD2 0.08 -0.07 -0.02 -0.04 3.22 3.17 1pwkA20 ARG 60 HD3 0.06 0.04 0.02 -0.04 3.22 3.30 1pwkA20 SER 61 H 0.15 0.15 0.10 -0.55 8.46 8.32 1pwkA20 SER 61 HA -0.11 0.11 0.57 -0.75 4.49 4.30 1pwkA20 SER 61 HB2 -0.10 0.01 0.17 -0.04 3.95 3.98 1pwkA20 SER 61 HB3 -0.12 0.16 -0.16 -0.04 3.93 3.76 1pwkA20 GLY 62 H 0.17 0.03 0.05 -0.55 8.43 8.14 1pwkA20 GLY 62 HA2 0.12 0.21 0.53 -0.51 4.01 4.36 1pwkA20 GLY 62 HA3 0.34 0.04 0.30 -0.51 4.01 4.18 1pwkA20 ASN 63 H -0.18 -0.02 -0.62 -0.55 8.53 7.15 1pwkA20 ASN 63 HA 0.02 -0.01 0.20 -0.75 4.76 4.21 1pwkA20 ASN 63 HB2 0.03 0.05 -0.16 -0.04 2.88 2.76 1pwkA20 ASN 63 HB3 0.06 0.29 0.14 -0.04 2.79 3.23 1pwkA20 ASN 63 HD21 -0.00 -0.01 -0.00 -0.04 7.03 6.97 1pwkA20 ASN 63 HD22 -0.01 0.06 0.01 -0.04 7.74 7.76 1pwkA20 PHE 64 H -0.60 0.10 -0.19 -0.55 8.34 7.11 1pwkA20 PHE 64 HA 0.24 0.20 0.83 -0.75 4.62 5.14 1pwkA20 PHE 64 HB2 -0.08 0.05 0.03 -0.04 3.15 3.11 1pwkA20 PHE 64 HB3 0.10 0.13 -0.16 -0.04 3.06 3.09 1pwkA20 PHE 64 HD2 -0.08 0.09 -0.12 -0.04 7.28 7.13 1pwkA20 PHE 64 HE2 0.05 -0.00 -0.14 -0.04 7.38 7.25 1pwkA20 PHE 64 HZ 0.13 -0.17 0.04 -0.04 7.32 7.28 1pwkA20 GLY 65 H 0.18 0.04 -0.06 -0.55 8.43 8.05 1pwkA20 GLY 65 HA2 -0.19 0.14 0.42 -0.51 4.01 3.86 1pwkA20 GLY 65 HA3 -0.12 0.13 0.22 -0.51 4.01 3.73 1pwkA20 SER 66 H 0.29 0.05 0.02 -0.55 8.46 8.28 1pwkA20 SER 66 HA 0.14 0.21 0.64 -0.75 4.49 4.72 1pwkA20 SER 66 HB2 0.19 0.04 0.07 -0.04 3.95 4.21 1pwkA20 SER 66 HB3 0.11 0.08 0.18 -0.04 3.93 4.26 1pwkA20 TYR 67 H -0.13 -0.13 -0.68 -0.55 8.29 6.79 1pwkA20 TYR 67 HA -0.17 0.16 0.46 -0.75 4.56 4.25 1pwkA20 TYR 67 HB2 -0.13 0.06 0.00 -0.04 3.06 2.95 1pwkA20 TYR 67 HB3 -0.06 0.21 -0.10 -0.04 2.98 2.98 1pwkA20 TYR 67 HD2 -0.03 -0.11 -0.26 -0.04 7.15 6.71 1pwkA20 TYR 67 HE2 0.04 0.07 0.00 -0.04 6.85 6.92 1pwkA20 VAL 68 H -0.91 -0.09 -0.08 -0.55 8.24 6.60 1pwkA20 VAL 68 HA -0.83 0.16 0.26 -0.75 4.13 2.97 1pwkA20 VAL 68 HB -0.56 0.00 -0.12 -0.04 2.12 1.39 1pwkA20 VAL 68 HG13 -0.54 0.04 -0.05 -0.04 0.97 0.38 1pwkA20 VAL 68 HG23 -0.73 0.00 -0.14 -0.04 0.95 0.03 1pwkA20 THR 69 H -0.57 -0.06 -0.77 -0.55 8.28 6.33 1pwkA20 THR 69 HA -1.04 0.06 0.27 -0.75 4.39 2.93 1pwkA20 THR 69 HB -0.31 0.05 -0.01 -0.04 4.32 4.01 1pwkA20 THR 69 HG23 -0.29 -0.02 -0.04 -0.04 1.22 0.83 1pwkA20 HIS 70 H -0.50 0.26 -0.18 -0.55 8.41 7.44 1pwkA20 HIS 70 HA -0.15 0.04 0.26 -0.75 4.63 4.02 1pwkA20 HIS 70 HB2 -0.31 0.21 -0.18 -0.04 3.26 2.93 1pwkA20 HIS 70 HB3 -0.17 -0.01 0.12 -0.04 3.20 3.10 1pwkA20 HIS 70 HD2 -0.09 -0.03 0.01 -0.04 6.97 6.81 1pwkA20 HIS 70 HE1 -0.16 -0.07 -0.06 -0.04 7.75 7.42 1pwkA20 GLU 71 H -0.23 -0.20 -0.94 -0.55 8.60 6.69 1pwkA20 GLU 71 HA -0.11 -0.08 0.19 -0.75 4.29 3.54 1pwkA20 GLU 71 HB2 -0.08 0.32 0.49 -0.04 2.09 2.78 1pwkA20 GLU 71 HB3 -0.07 -0.04 0.18 -0.04 1.99 2.02 1pwkA20 GLU 71 HG2 -0.05 -0.09 -0.75 -0.04 2.34 1.42 1pwkA20 GLU 71 HG3 -0.04 0.02 -0.08 -0.04 2.34 2.21 1pwkA20 THR 72 H -0.34 0.11 -0.07 -0.55 8.28 7.42 1pwkA20 THR 72 HA -0.26 0.16 0.32 -0.75 4.39 3.85 1pwkA20 THR 72 HB -0.48 -0.21 -0.02 -0.04 4.32 3.57 1pwkA20 THR 72 HG23 -0.13 0.01 -0.07 -0.04 1.22 0.99 1pwkA20 LYS 73 H -0.14 -0.09 -0.63 -0.55 8.42 7.01 1pwkA20 LYS 73 HA -0.04 -0.03 0.24 -0.75 4.32 3.74 1pwkA20 LYS 73 HB2 -0.13 0.09 -0.15 -0.04 1.87 1.64 1pwkA20 LYS 73 HB3 -0.36 0.27 0.38 -0.04 1.79 2.04 1pwkA20 LYS 73 HG2 0.01 -0.00 0.05 -0.04 1.46 1.47 1pwkA20 LYS 73 HG3 0.09 -0.03 0.12 -0.04 1.46 1.59 1pwkA20 LYS 73 HD2 0.02 -0.06 0.12 -0.04 1.69 1.73 1pwkA20 LYS 73 HD3 -0.01 0.03 0.04 -0.04 1.68 1.69 1pwkA20 LYS 73 HE2 0.06 -0.02 0.07 -0.04 2.99 3.06 1pwkA20 LYS 73 HE3 0.03 -0.02 0.04 -0.04 2.99 2.99 1pwkA20 HIS 74 H -0.12 0.06 -0.73 -0.55 8.41 7.08 1pwkA20 HIS 74 HA 0.21 0.04 0.40 -0.75 4.63 4.52 1pwkA20 HIS 74 HB2 0.11 -0.11 0.03 -0.04 3.26 3.25 1pwkA20 HIS 74 HB3 0.08 0.32 0.30 -0.04 3.20 3.86 1pwkA20 HIS 74 HD2 0.03 0.06 -0.10 -0.04 6.97 6.91 1pwkA20 HIS 74 HE1 -0.40 -0.08 0.02 -0.04 7.75 7.25 1pwkA20 PHE 75 H 0.22 0.14 0.05 -0.55 8.34 8.20 1pwkA20 PHE 75 HA 0.26 0.05 0.24 -0.75 4.62 4.41 1pwkA20 PHE 75 HB2 0.27 0.50 0.57 -0.04 3.15 4.45 1pwkA20 PHE 75 HB3 0.18 0.18 0.12 -0.04 3.06 3.50 1pwkA20 PHE 75 HD2 0.11 0.10 -0.23 -0.04 7.28 7.22 1pwkA20 PHE 75 HE2 0.00 0.04 -0.12 -0.04 7.38 7.26 1pwkA20 PHE 75 HZ -0.02 0.05 -0.08 -0.04 7.32 7.22 1pwkA20 ILE 76 H 0.34 0.88 0.25 -0.55 8.25 9.16 1pwkA20 ILE 76 HA -0.25 0.02 0.46 -0.75 4.18 3.66 1pwkA20 ILE 76 HB 0.01 0.00 -0.12 -0.04 1.89 1.74 1pwkA20 ILE 76 HG12 0.14 0.00 -0.25 -0.04 1.49 1.34 1pwkA20 ILE 76 HG13 0.08 0.24 0.16 -0.04 1.21 1.65 1pwkA20 ILE 76 HG23 0.08 0.01 -0.17 -0.04 0.93 0.81 1pwkA20 ILE 76 HD13 0.30 -0.00 -0.10 -0.04 0.88 1.03 1pwkA20 TYR 77 H 0.01 0.48 0.07 -0.55 8.29 8.29 1pwkA20 TYR 77 HA -0.19 0.27 0.89 -0.75 4.56 4.78 1pwkA20 TYR 77 HB2 0.07 0.09 -0.10 -0.04 3.06 3.07 1pwkA20 TYR 77 HB3 -0.10 -0.17 0.10 -0.04 2.98 2.77 1pwkA20 TYR 77 HD2 -0.13 0.13 0.02 -0.04 7.15 7.13 1pwkA20 TYR 77 HE2 -0.10 -0.07 -0.24 -0.04 6.85 6.40 1pwkA20 PHE 78 H -0.33 0.64 0.33 -0.55 8.34 8.43 1pwkA20 PHE 78 HA -0.37 0.08 0.98 -0.75 4.62 4.57 1pwkA20 PHE 78 HB2 -0.04 0.10 -0.04 -0.04 3.15 3.12 1pwkA20 PHE 78 HB3 -0.05 -0.04 -0.07 -0.04 3.06 2.86 1pwkA20 PHE 78 HD2 0.05 -0.00 -0.46 -0.04 7.28 6.83 1pwkA20 PHE 78 HE2 0.08 -0.03 -0.25 -0.04 7.38 7.15 1pwkA20 PHE 78 HZ 0.07 0.06 -0.18 -0.04 7.32 7.23 1pwkA20 TYR 79 H 0.17 0.69 0.22 -0.55 8.29 8.82 1pwkA20 TYR 79 HA 0.22 0.23 1.07 -0.75 4.56 5.32 1pwkA20 TYR 79 HB2 0.04 0.07 0.15 -0.04 3.06 3.27 1pwkA20 TYR 79 HB3 0.06 0.01 0.03 -0.04 2.98 3.05 1pwkA20 TYR 79 HD2 0.02 0.09 0.02 -0.04 7.15 7.24 1pwkA20 TYR 79 HE2 -0.07 -0.06 -0.11 -0.04 6.85 6.57 1pwkA20 LEU 80 H 0.30 0.81 0.10 -0.55 8.37 9.04 1pwkA20 LEU 80 HA 0.12 -0.03 0.88 -0.75 4.35 4.56 1pwkA20 LEU 80 HB2 0.20 0.06 -0.17 -0.04 1.64 1.69 1pwkA20 LEU 80 HB3 0.19 -0.02 0.14 -0.04 1.64 1.91 1pwkA20 LEU 80 HG 0.08 0.06 0.03 -0.04 1.64 1.76 1pwkA20 LEU 80 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 1pwkA20 LEU 80 HD23 0.08 0.03 -0.01 -0.04 0.89 0.95 1pwkA20 GLY 81 H 0.08 0.02 0.01 -0.55 8.43 8.00 1pwkA20 GLY 81 HA2 0.03 -0.06 0.36 -0.51 4.01 3.83 1pwkA20 GLY 81 HA3 0.04 0.34 0.33 -0.51 4.01 4.21 1pwkA20 GLN 82 H 0.06 0.48 0.45 -0.55 8.47 8.91 1pwkA20 GLN 82 HA 0.01 0.18 0.85 -0.75 4.36 4.65 1pwkA20 GLN 82 HB2 0.03 -0.04 0.17 -0.04 2.15 2.28 1pwkA20 GLN 82 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.97 1pwkA20 GLN 82 HG2 0.04 0.05 0.14 -0.04 2.40 2.59 1pwkA20 GLN 82 HG3 0.06 0.03 -0.08 -0.04 2.39 2.36 1pwkA20 GLN 82 HE21 0.03 -0.02 0.01 -0.04 6.97 6.95 1pwkA20 GLN 82 HE22 0.04 0.07 0.04 -0.04 7.69 7.79 1pwkA20 VAL 83 H 0.12 0.33 0.07 -0.55 8.24 8.20 1pwkA20 VAL 83 HA 0.17 0.40 1.09 -0.75 4.13 5.04 1pwkA20 VAL 83 HB 0.19 -0.09 0.09 -0.04 2.12 2.27 1pwkA20 VAL 83 HG13 0.16 0.02 0.05 -0.04 0.97 1.16 1pwkA20 VAL 83 HG23 0.10 0.02 0.11 -0.04 0.95 1.13 1pwkA20 ALA 84 H 0.31 0.24 -0.38 -0.55 8.40 8.02 1pwkA20 ALA 84 HA 0.50 0.25 0.97 -0.75 4.34 5.30 1pwkA20 ALA 84 HB3 0.53 -0.05 -0.16 -0.04 1.41 1.69 1pwkA20 ILE 85 H 0.09 0.53 0.22 -0.55 8.25 8.54 1pwkA20 ILE 85 HA 0.03 0.38 1.23 -0.75 4.18 5.07 1pwkA20 ILE 85 HB -0.44 -0.03 0.01 -0.04 1.89 1.40 1pwkA20 ILE 85 HG12 0.03 0.13 -0.11 -0.04 1.49 1.51 1pwkA20 ILE 85 HG13 0.13 -0.13 -0.21 -0.04 1.21 0.96 1pwkA20 ILE 85 HG23 -0.28 -0.01 -0.26 -0.04 0.93 0.33 1pwkA20 ILE 85 HD13 0.19 0.00 -0.16 -0.04 0.88 0.87 1pwkA20 LEU 86 H -0.06 0.72 0.29 -0.55 8.37 8.77 1pwkA20 LEU 86 HA -0.06 0.14 1.16 -0.75 4.35 4.84 1pwkA20 LEU 86 HB2 0.05 0.01 0.09 -0.04 1.64 1.75 1pwkA20 LEU 86 HB3 -0.46 0.01 -0.02 -0.04 1.64 1.14 1pwkA20 LEU 86 HG 0.03 -0.03 0.28 -0.04 1.64 1.87 1pwkA20 LEU 86 HD13 0.11 -0.03 -0.00 -0.04 0.93 0.97 1pwkA20 LEU 86 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.65 1pwkA20 LEU 87 H 0.04 0.33 0.16 -0.55 8.37 8.36 1pwkA20 LEU 87 HA -0.10 0.15 0.70 -0.75 4.35 4.35 1pwkA20 LEU 87 HB2 0.04 0.04 -0.04 -0.04 1.64 1.65 1pwkA20 LEU 87 HB3 0.07 -0.03 0.02 -0.04 1.64 1.65 1pwkA20 LEU 87 HG 0.24 -0.12 -0.01 -0.04 1.64 1.70 1pwkA20 LEU 87 HD13 -0.51 0.03 -0.11 -0.04 0.93 0.30 1pwkA20 LEU 87 HD23 0.31 -0.05 -0.31 -0.04 0.89 0.80 1pwkA20 PHE 88 H -0.02 0.03 0.04 -0.55 8.34 7.83 1pwkA20 PHE 88 HA 0.30 0.04 0.50 -0.75 4.62 4.70 1pwkA20 PHE 88 HB2 -0.26 0.06 -0.03 -0.04 3.15 2.88 1pwkA20 PHE 88 HB3 0.10 0.18 0.03 -0.04 3.06 3.33 1pwkA20 PHE 88 HD2 -0.14 -0.03 -0.49 -0.04 7.28 6.58 1pwkA20 PHE 88 HE2 -0.25 -0.02 -0.05 -0.04 7.38 7.02 1pwkA20 PHE 88 HZ -0.08 -0.01 -0.00 -0.04 7.32 7.18 1pwkA20 LYS 89 H 0.05 0.42 0.19 -0.55 8.42 8.53 1pwkA20 LYS 89 HA -0.06 0.01 0.89 -0.75 4.32 4.40 1pwkA20 LYS 89 HB2 -1.13 -0.03 0.05 -0.04 1.87 0.72 1pwkA20 LYS 89 HB3 -0.27 0.17 0.24 -0.04 1.79 1.89 1pwkA20 LYS 89 HG2 -0.32 0.15 -0.01 -0.04 1.46 1.24 1pwkA20 LYS 89 HG3 -0.21 -0.30 -0.10 -0.04 1.46 0.80 1pwkA20 LYS 89 HD2 -0.25 0.34 0.21 -0.04 1.69 1.95 1pwkA20 LYS 89 HD3 -0.31 -0.19 0.12 -0.04 1.68 1.26 1pwkA20 LYS 89 HE2 -0.87 -0.09 -0.75 -0.04 2.99 1.24 1pwkA20 LYS 89 HE3 -2.51 -0.06 -0.16 -0.04 2.99 0.23 1pwkA20 SER 90 H -0.19 0.19 0.07 -0.55 8.46 7.98 1pwkA20 SER 90 HA -0.18 0.21 0.56 -0.75 4.49 4.33 1pwkA20 SER 90 HB2 -0.45 -0.03 0.08 -0.04 3.95 3.51 1pwkA20 SER 90 HB3 -0.20 0.07 0.15 -0.04 3.93 3.90 1pwkA20 GLY 91 H -0.14 0.09 -0.92 -0.55 8.43 6.92 1pwkA20 GLY 91 HA2 -0.08 0.09 0.13 -0.51 4.01 3.63 1pwkA20 GLY 91 HA3 -0.07 0.22 0.51 -0.51 4.01 4.16