============================================================================= 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. PHE 2 1.000 9.816 -10.114 1.552 -99.200 -91.000 TRP 6 1.040 10.604 -4.350 4.873 -99.200 -91.000 TRP6 6 1.020 10.996 -4.556 2.566 -99.200 -91.000 TYR 14 0.840 12.471 11.085 -4.316 -99.200 -91.000 HIS 18 0.900 -0.629 9.708 2.215 -99.200 -91.000 PHE 32 1.000 3.573 -11.724 3.158 -99.200 -91.000 PHE 40 1.000 -9.048 6.726 7.593 -99.200 -91.000 PHE 47 1.000 -1.866 -12.454 4.830 -99.200 -91.000 PHE 53 1.000 -7.143 -11.665 3.722 -99.200 -91.000 TYR 55 0.840 -9.812 -7.965 8.534 -99.200 -91.000 TRP 67 1.040 -1.752 -9.643 -0.177 -99.200 -91.000 TRP6 67 1.020 -2.077 -9.461 -2.508 -99.200 -91.000 PHE 78 1.000 -5.309 -8.957 -0.253 -99.200 -91.000 TYR 102 0.840 -1.116 -0.125 -4.285 -99.200 -91.000 TYR 104 0.840 -7.450 1.521 -9.741 -99.200 -91.000 PHE 113 1.000 5.098 2.089 0.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a57A8 ALA 1 HA 0.07 -0.09 0.17 -0.75 4.34 3.74 1a57A8 ALA 1 HB3 -0.05 0.01 -0.06 -0.04 1.41 1.27 1a57A8 PHE 2 H 0.21 0.10 -0.03 -0.55 8.34 8.06 1a57A8 PHE 2 HA 0.57 0.15 0.69 -0.75 4.62 5.28 1a57A8 PHE 2 HB2 0.14 -0.06 0.07 -0.04 3.15 3.26 1a57A8 PHE 2 HB3 0.26 -0.01 -0.07 -0.04 3.06 3.20 1a57A8 PHE 2 HD2 0.10 -0.03 -0.10 -0.04 7.28 7.21 1a57A8 PHE 2 HE2 -0.04 -0.07 -0.03 -0.04 7.38 7.20 1a57A8 PHE 2 HZ -0.02 -0.04 -0.04 -0.04 7.32 7.17 1a57A8 ASP 3 H 0.33 0.01 0.13 -0.55 8.40 8.32 1a57A8 ASP 3 HA 0.20 0.17 0.56 -0.75 4.63 4.81 1a57A8 ASP 3 HB2 0.11 -0.02 0.22 -0.04 2.71 2.98 1a57A8 ASP 3 HB3 0.10 0.07 0.16 -0.04 2.70 2.99 1a57A8 GLY 4 H 0.28 -0.02 0.33 -0.55 8.43 8.47 1a57A8 GLY 4 HA2 0.05 0.02 0.44 -0.51 4.01 4.01 1a57A8 GLY 4 HA3 0.01 0.10 0.44 -0.51 4.01 4.05 1a57A8 THR 5 H 0.25 -0.14 0.17 -0.55 8.28 8.00 1a57A8 THR 5 HA 0.23 -0.07 0.60 -0.75 4.39 4.39 1a57A8 THR 5 HB 0.04 0.14 0.18 -0.04 4.32 4.64 1a57A8 THR 5 HG23 0.07 0.01 0.16 -0.04 1.22 1.42 1a57A8 TRP 6 H 0.26 0.70 0.46 -0.55 7.97 8.84 1a57A8 TRP 6 HA -0.01 0.29 0.78 -0.75 4.62 4.93 1a57A8 TRP 6 HB2 -0.01 -0.19 -0.24 -0.04 3.23 2.74 1a57A8 TRP 6 HB3 -0.02 -0.07 -0.12 -0.04 3.23 2.98 1a57A8 TRP 6 HD1 0.05 -0.25 -0.62 -0.04 7.22 6.36 1a57A8 TRP 6 HE1 0.14 0.17 -0.02 -0.04 10.20 10.46 1a57A8 TRP 6 HE3 0.02 -0.08 -0.06 -0.04 7.59 7.43 1a57A8 TRP 6 HZ2 -0.35 0.11 0.07 -0.04 7.44 7.23 1a57A8 TRP 6 HZ3 -0.02 -0.29 -0.00 -0.04 7.13 6.77 1a57A8 TRP 6 HH2 -0.26 0.04 -0.20 -0.04 7.19 6.73 1a57A8 LYS 7 H 0.21 0.13 0.29 -0.55 8.42 8.50 1a57A8 LYS 7 HA 0.08 0.13 0.50 -0.75 4.32 4.28 1a57A8 LYS 7 HB2 0.00 -0.07 -0.20 -0.04 1.87 1.56 1a57A8 LYS 7 HB3 -0.05 -0.07 0.12 -0.04 1.79 1.74 1a57A8 LYS 7 HG2 0.15 0.07 0.11 -0.04 1.46 1.75 1a57A8 LYS 7 HG3 0.22 -0.12 -0.31 -0.04 1.46 1.22 1a57A8 LYS 7 HD2 -0.23 -0.03 0.08 -0.04 1.69 1.48 1a57A8 LYS 7 HD3 -0.19 -0.01 -0.08 -0.04 1.68 1.37 1a57A8 LYS 7 HE2 -0.32 -0.09 -0.29 -0.04 2.99 2.24 1a57A8 LYS 7 HE3 -0.80 0.05 -0.11 -0.04 2.99 2.10 1a57A8 VAL 8 H 0.02 0.06 0.18 -0.55 8.24 7.96 1a57A8 VAL 8 HA 0.02 -0.04 0.30 -0.75 4.13 3.65 1a57A8 VAL 8 HB -0.02 -0.14 -0.06 -0.04 2.12 1.85 1a57A8 VAL 8 HG13 0.00 0.07 0.20 -0.04 0.97 1.20 1a57A8 VAL 8 HG23 -0.00 -0.03 0.04 -0.04 0.95 0.92 1a57A8 ASP 9 H 0.02 -0.08 -0.09 -0.55 8.40 7.70 1a57A8 ASP 9 HA 0.01 0.18 0.80 -0.75 4.63 4.87 1a57A8 ASP 9 HB2 0.00 -0.07 0.01 -0.04 2.71 2.61 1a57A8 ASP 9 HB3 -0.00 -0.03 -0.01 -0.04 2.70 2.62 1a57A8 ARG 10 H 0.01 0.08 0.12 -0.55 8.46 8.12 1a57A8 ARG 10 HA 0.00 0.14 0.65 -0.75 4.34 4.38 1a57A8 ARG 10 HB2 -0.00 0.06 0.06 -0.04 1.90 1.98 1a57A8 ARG 10 HB3 0.01 -0.05 0.11 -0.04 1.80 1.83 1a57A8 ARG 10 HG2 0.02 0.05 -0.32 -0.04 1.67 1.38 1a57A8 ARG 10 HG3 0.01 0.04 -0.00 -0.04 1.67 1.67 1a57A8 ARG 10 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 1a57A8 ARG 10 HD3 0.04 -0.02 -0.11 -0.04 3.22 3.08 1a57A8 ASN 11 H 0.00 0.22 0.11 -0.55 8.53 8.31 1a57A8 ASN 11 HA -0.02 0.08 0.29 -0.75 4.76 4.35 1a57A8 ASN 11 HB2 0.05 0.00 -0.48 -0.04 2.88 2.41 1a57A8 ASN 11 HB3 0.05 -0.09 -0.11 -0.04 2.79 2.60 1a57A8 ASN 11 HD21 0.02 -0.07 -0.10 -0.04 7.03 6.84 1a57A8 ASN 11 HD22 0.00 0.04 -0.03 -0.04 7.74 7.71 1a57A8 GLU 12 H 0.02 0.10 -1.00 -0.55 8.60 7.17 1a57A8 GLU 12 HA 0.02 0.00 0.10 -0.75 4.29 3.66 1a57A8 GLU 12 HB2 -0.00 -0.10 -0.48 -0.04 2.09 1.46 1a57A8 GLU 12 HB3 -0.00 0.22 0.15 -0.04 1.99 2.32 1a57A8 GLU 12 HG2 0.01 0.03 0.07 -0.04 2.34 2.40 1a57A8 GLU 12 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.27 1a57A8 ASN 13 H 0.05 -0.01 -0.26 -0.55 8.53 7.77 1a57A8 ASN 13 HA 0.11 -0.14 0.32 -0.75 4.76 4.30 1a57A8 ASN 13 HB2 0.06 0.17 -0.34 -0.04 2.88 2.73 1a57A8 ASN 13 HB3 0.10 0.21 0.04 -0.04 2.79 3.10 1a57A8 ASN 13 HD21 0.06 -0.09 0.03 -0.04 7.03 6.99 1a57A8 ASN 13 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.65 1a57A8 TYR 14 H 0.22 0.04 0.04 -0.55 8.29 8.04 1a57A8 TYR 14 HA 0.03 0.11 0.26 -0.75 4.56 4.20 1a57A8 TYR 14 HB2 0.05 -0.03 0.11 -0.04 3.06 3.14 1a57A8 TYR 14 HB3 0.05 -0.01 0.02 -0.04 2.98 3.00 1a57A8 TYR 14 HD2 0.03 -0.01 -0.11 -0.04 7.15 7.01 1a57A8 TYR 14 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.80 1a57A8 SER 15 H 0.21 -0.02 -0.21 -0.55 8.46 7.90 1a57A8 SER 15 HA 0.15 0.14 0.72 -0.75 4.49 4.75 1a57A8 SER 15 HB2 0.14 -0.06 0.11 -0.04 3.95 4.11 1a57A8 SER 15 HB3 0.11 0.02 -0.07 -0.04 3.93 3.96 1a57A8 GLY 16 H 0.06 0.16 0.12 -0.55 8.43 8.22 1a57A8 GLY 16 HA2 0.04 0.20 0.66 -0.51 4.01 4.40 1a57A8 GLY 16 HA3 0.02 0.03 0.34 -0.51 4.01 3.89 1a57A8 ALA 17 H 0.05 0.41 0.05 -0.55 8.40 8.37 1a57A8 ALA 17 HA -0.05 0.09 0.53 -0.75 4.34 4.15 1a57A8 ALA 17 HB3 0.03 -0.02 -0.11 -0.04 1.41 1.27 1a57A8 HIS 18 H 0.19 0.11 0.12 -0.55 8.41 8.28 1a57A8 HIS 18 HA 0.03 0.17 0.68 -0.75 4.63 4.75 1a57A8 HIS 18 HB2 0.05 0.01 0.07 -0.04 3.26 3.35 1a57A8 HIS 18 HB3 0.03 -0.05 0.06 -0.04 3.20 3.19 1a57A8 HIS 18 HD2 0.04 -0.01 0.01 -0.04 6.97 6.97 1a57A8 HIS 18 HE1 0.00 0.02 0.00 -0.04 7.75 7.73 1a57A8 ASP 19 H 0.10 0.12 0.09 -0.55 8.40 8.17 1a57A8 ASP 19 HA 0.06 0.18 0.63 -0.75 4.63 4.75 1a57A8 ASP 19 HB2 0.02 0.06 -0.33 -0.04 2.71 2.42 1a57A8 ASP 19 HB3 0.03 -0.01 0.10 -0.04 2.70 2.78 1a57A8 ASN 20 H 0.08 0.07 -0.10 -0.55 8.53 8.03 1a57A8 ASN 20 HA 0.02 0.13 0.53 -0.75 4.76 4.68 1a57A8 ASN 20 HB2 0.04 0.17 -0.16 -0.04 2.88 2.88 1a57A8 ASN 20 HB3 0.05 -0.06 0.02 -0.04 2.79 2.76 1a57A8 ASN 20 HD21 0.02 0.10 0.04 -0.04 7.03 7.16 1a57A8 ASN 20 HD22 0.02 -0.04 -0.05 -0.04 7.74 7.64 1a57A8 LEU 21 H -0.01 0.50 0.19 -0.55 8.37 8.50 1a57A8 LEU 21 HA -0.05 0.13 0.43 -0.75 4.35 4.11 1a57A8 LEU 21 HB2 -0.21 -0.06 -0.01 -0.04 1.64 1.33 1a57A8 LEU 21 HB3 -0.11 0.30 0.27 -0.04 1.64 2.06 1a57A8 LEU 21 HG 0.00 -0.04 -0.72 -0.04 1.64 0.84 1a57A8 LEU 21 HD13 -0.01 -0.02 -0.21 -0.04 0.93 0.65 1a57A8 LEU 21 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1a57A8 LYS 22 H -0.12 0.52 0.37 -0.55 8.42 8.63 1a57A8 LYS 22 HA -0.06 0.00 0.33 -0.75 4.32 3.84 1a57A8 LYS 22 HB2 0.01 0.06 -0.05 -0.04 1.87 1.85 1a57A8 LYS 22 HB3 0.01 0.21 0.20 -0.04 1.79 2.18 1a57A8 LYS 22 HG2 -0.01 0.20 -0.41 -0.04 1.46 1.20 1a57A8 LYS 22 HG3 -0.02 -0.14 -0.35 -0.04 1.46 0.91 1a57A8 LYS 22 HD2 0.00 -0.03 -0.10 -0.04 1.69 1.53 1a57A8 LYS 22 HD3 0.01 -0.06 -0.08 -0.04 1.68 1.52 1a57A8 LYS 22 HE2 0.02 -0.04 0.02 -0.04 2.99 2.96 1a57A8 LYS 22 HE3 0.02 0.14 0.07 -0.04 2.99 3.18 1a57A8 LEU 23 H 0.07 0.67 0.18 -0.55 8.37 8.76 1a57A8 LEU 23 HA -0.10 0.36 0.77 -0.75 4.35 4.62 1a57A8 LEU 23 HB2 -0.04 -0.05 -0.14 -0.04 1.64 1.37 1a57A8 LEU 23 HB3 -0.55 -0.11 0.00 -0.04 1.64 0.94 1a57A8 LEU 23 HG -0.23 0.20 -0.12 -0.04 1.64 1.45 1a57A8 LEU 23 HD13 -0.29 -0.01 -0.10 -0.04 0.93 0.48 1a57A8 LEU 23 HD23 -0.26 -0.07 -0.14 -0.04 0.89 0.38 1a57A8 THR 24 H -0.10 -0.04 0.00 -0.55 8.28 7.59 1a57A8 THR 24 HA 0.42 0.02 0.38 -0.75 4.39 4.45 1a57A8 THR 24 HB 0.05 -0.04 0.03 -0.04 4.32 4.32 1a57A8 THR 24 HG23 0.09 0.03 0.01 -0.04 1.22 1.30 1a57A8 ILE 25 H 0.11 0.18 0.08 -0.55 8.25 8.07 1a57A8 ILE 25 HA 0.02 0.40 0.78 -0.75 4.18 4.63 1a57A8 ILE 25 HB 0.26 0.02 0.03 -0.04 1.89 2.16 1a57A8 ILE 25 HG12 -0.10 0.10 -0.03 -0.04 1.49 1.41 1a57A8 ILE 25 HG13 -0.19 -0.27 0.02 -0.04 1.21 0.73 1a57A8 ILE 25 HG23 0.18 0.01 -0.15 -0.04 0.93 0.92 1a57A8 ILE 25 HD13 -0.94 0.01 -0.01 -0.04 0.88 -0.10 1a57A8 THR 26 H 0.08 0.24 0.00 -0.55 8.28 8.06 1a57A8 THR 26 HA 0.13 0.00 0.57 -0.75 4.39 4.34 1a57A8 THR 26 HB 0.06 0.01 0.03 -0.04 4.32 4.39 1a57A8 THR 26 HG23 0.07 0.05 -0.02 -0.04 1.22 1.28 1a57A8 GLN 27 H 0.09 0.04 0.02 -0.55 8.47 8.07 1a57A8 GLN 27 HA 0.09 -0.01 0.24 -0.75 4.36 3.92 1a57A8 GLN 27 HB2 0.05 0.15 -0.06 -0.04 2.15 2.25 1a57A8 GLN 27 HB3 0.06 -0.10 0.14 -0.04 2.02 2.09 1a57A8 GLN 27 HG2 -0.08 0.08 -0.03 -0.04 2.40 2.34 1a57A8 GLN 27 HG3 -0.03 -0.12 0.06 -0.04 2.39 2.26 1a57A8 GLN 27 HE21 0.03 -0.01 -0.07 -0.04 6.97 6.88 1a57A8 GLN 27 HE22 0.01 0.18 -0.12 -0.04 7.69 7.71 1a57A8 GLU 28 H 0.05 0.29 0.04 -0.55 8.60 8.43 1a57A8 GLU 28 HA 0.03 0.26 0.92 -0.75 4.29 4.74 1a57A8 GLU 28 HB2 0.01 -0.12 0.28 -0.04 2.09 2.22 1a57A8 GLU 28 HB3 0.01 0.05 0.15 -0.04 1.99 2.17 1a57A8 GLU 28 HG2 0.02 0.14 -0.11 -0.04 2.34 2.35 1a57A8 GLU 28 HG3 0.01 -0.03 -0.12 -0.04 2.34 2.16 1a57A8 GLY 29 H 0.03 0.25 -0.11 -0.55 8.43 8.05 1a57A8 GLY 29 HA2 0.02 0.08 0.40 -0.51 4.01 4.00 1a57A8 GLY 29 HA3 0.03 0.12 0.84 -0.51 4.01 4.49 1a57A8 ASN 30 H 0.04 0.41 0.24 -0.55 8.53 8.68 1a57A8 ASN 30 HA 0.07 0.15 0.65 -0.75 4.76 4.88 1a57A8 ASN 30 HB2 0.08 0.01 -0.11 -0.04 2.88 2.83 1a57A8 ASN 30 HB3 0.10 -0.06 0.00 -0.04 2.79 2.79 1a57A8 ASN 30 HD21 0.05 0.01 -0.03 -0.04 7.03 7.02 1a57A8 ASN 30 HD22 0.03 0.02 -0.03 -0.04 7.74 7.73 1a57A8 LYS 31 H 0.05 0.25 0.01 -0.55 8.42 8.17 1a57A8 LYS 31 HA 0.05 0.42 0.86 -0.75 4.32 4.89 1a57A8 LYS 31 HB2 -0.00 -0.06 0.17 -0.04 1.87 1.93 1a57A8 LYS 31 HB3 -0.07 -0.02 0.20 -0.04 1.79 1.86 1a57A8 LYS 31 HG2 0.02 -0.00 0.04 -0.04 1.46 1.48 1a57A8 LYS 31 HG3 0.01 0.09 0.17 -0.04 1.46 1.69 1a57A8 LYS 31 HD2 -0.04 -0.03 0.05 -0.04 1.69 1.63 1a57A8 LYS 31 HD3 -0.03 0.03 0.02 -0.04 1.68 1.66 1a57A8 LYS 31 HE2 -0.01 0.01 0.03 -0.04 2.99 2.99 1a57A8 LYS 31 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 1a57A8 PHE 32 H -0.29 0.22 -0.10 -0.55 8.34 7.61 1a57A8 PHE 32 HA -0.10 -0.05 0.38 -0.75 4.62 4.10 1a57A8 PHE 32 HB2 -0.02 0.09 0.08 -0.04 3.15 3.26 1a57A8 PHE 32 HB3 0.13 0.04 -0.28 -0.04 3.06 2.90 1a57A8 PHE 32 HD2 0.14 0.02 -0.06 -0.04 7.28 7.33 1a57A8 PHE 32 HE2 -0.05 -0.03 -0.11 -0.04 7.38 7.15 1a57A8 PHE 32 HZ -0.18 0.03 -0.06 -0.04 7.32 7.07 1a57A8 THR 33 H -0.14 0.17 0.00 -0.55 8.28 7.76 1a57A8 THR 33 HA -0.58 0.49 0.98 -0.75 4.39 4.53 1a57A8 THR 33 HB -0.19 -0.01 0.07 -0.04 4.32 4.15 1a57A8 THR 33 HG23 -0.10 0.03 -0.33 -0.04 1.22 0.77 1a57A8 VAL 34 H -0.29 0.36 0.24 -0.55 8.24 8.01 1a57A8 VAL 34 HA -0.18 0.07 0.79 -0.75 4.13 4.05 1a57A8 VAL 34 HB -0.18 0.07 0.14 -0.04 2.12 2.10 1a57A8 VAL 34 HG13 -0.18 0.00 -0.09 -0.04 0.97 0.66 1a57A8 VAL 34 HG23 -0.63 0.06 -0.15 -0.04 0.95 0.19 1a57A8 LYS 35 H -0.12 0.01 -0.12 -0.55 8.42 7.63 1a57A8 LYS 35 HA -0.06 0.17 0.41 -0.75 4.32 4.09 1a57A8 LYS 35 HB2 -0.02 0.16 -0.08 -0.04 1.87 1.88 1a57A8 LYS 35 HB3 -0.04 -0.40 0.01 -0.04 1.79 1.31 1a57A8 LYS 35 HG2 -0.03 -0.07 -0.34 -0.04 1.46 0.98 1a57A8 LYS 35 HG3 -0.03 0.04 -0.12 -0.04 1.46 1.30 1a57A8 LYS 35 HD2 0.02 0.03 -0.12 -0.04 1.69 1.57 1a57A8 LYS 35 HD3 0.02 0.08 -0.21 -0.04 1.68 1.53 1a57A8 LYS 35 HE2 -0.01 -0.02 -0.17 -0.04 2.99 2.74 1a57A8 LYS 35 HE3 0.00 0.02 -0.11 -0.04 2.99 2.86 1a57A8 GLU 36 H -0.05 0.56 -0.16 -0.55 8.60 8.40 1a57A8 GLU 36 HA -0.05 0.09 0.47 -0.75 4.29 4.05 1a57A8 GLU 36 HB2 0.02 -0.00 0.10 -0.04 2.09 2.16 1a57A8 GLU 36 HB3 0.03 -0.02 0.12 -0.04 1.99 2.09 1a57A8 GLU 36 HG2 0.05 0.04 -0.04 -0.04 2.34 2.35 1a57A8 GLU 36 HG3 -0.04 -0.09 -0.12 -0.04 2.34 2.06 1a57A8 SER 37 H -0.06 0.55 0.10 -0.55 8.46 8.50 1a57A8 SER 37 HA -0.02 -0.02 0.82 -0.75 4.49 4.51 1a57A8 SER 37 HB2 -0.03 -0.05 0.11 -0.04 3.95 3.93 1a57A8 SER 37 HB3 -0.02 0.03 0.02 -0.04 3.93 3.91 1a57A8 SER 38 H -0.03 0.29 0.40 -0.55 8.46 8.57 1a57A8 SER 38 HA -0.05 0.20 0.45 -0.75 4.49 4.34 1a57A8 SER 38 HB2 -0.07 -0.00 0.14 -0.04 3.95 3.98 1a57A8 SER 38 HB3 -0.03 0.02 -0.78 -0.04 3.93 3.09 1a57A8 ASN 39 H -0.17 0.15 0.12 -0.55 8.53 8.08 1a57A8 ASN 39 HA -0.62 0.02 0.41 -0.75 4.76 3.81 1a57A8 ASN 39 HB2 -0.23 0.14 0.17 -0.04 2.88 2.91 1a57A8 ASN 39 HB3 -0.76 0.03 0.12 -0.04 2.79 2.14 1a57A8 ASN 39 HD21 -0.12 -0.02 -0.03 -0.04 7.03 6.82 1a57A8 ASN 39 HD22 -0.32 0.07 0.05 -0.04 7.74 7.51 1a57A8 PHE 40 H -0.15 0.20 0.32 -0.55 8.34 8.16 1a57A8 PHE 40 HA 0.02 0.20 0.76 -0.75 4.62 4.84 1a57A8 PHE 40 HB2 0.01 0.01 0.04 -0.04 3.15 3.17 1a57A8 PHE 40 HB3 0.01 0.02 0.16 -0.04 3.06 3.20 1a57A8 PHE 40 HD2 0.01 0.06 -0.01 -0.04 7.28 7.30 1a57A8 PHE 40 HE2 0.02 0.05 0.00 -0.04 7.38 7.40 1a57A8 PHE 40 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 1a57A8 ARG 41 H 0.01 0.49 0.16 -0.55 8.46 8.56 1a57A8 ARG 41 HA 0.05 0.08 0.38 -0.75 4.34 4.10 1a57A8 ARG 41 HB2 0.04 -0.04 0.13 -0.04 1.90 1.99 1a57A8 ARG 41 HB3 0.08 0.18 -0.12 -0.04 1.80 1.90 1a57A8 ARG 41 HG2 0.02 -0.02 -0.71 -0.04 1.67 0.93 1a57A8 ARG 41 HG3 0.04 0.03 -0.16 -0.04 1.67 1.54 1a57A8 ARG 41 HD2 0.12 -0.11 -0.32 -0.04 3.22 2.87 1a57A8 ARG 41 HD3 0.01 0.08 0.00 -0.04 3.22 3.27 1a57A8 ASN 42 H 0.02 0.18 0.13 -0.55 8.53 8.32 1a57A8 ASN 42 HA -0.00 0.09 0.93 -0.75 4.76 5.03 1a57A8 ASN 42 HB2 0.00 -0.00 -0.06 -0.04 2.88 2.78 1a57A8 ASN 42 HB3 0.00 0.03 0.02 -0.04 2.79 2.79 1a57A8 ASN 42 HD21 0.01 0.01 -0.06 -0.04 7.03 6.95 1a57A8 ASN 42 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 1a57A8 ILE 43 H -0.00 0.24 0.23 -0.55 8.25 8.17 1a57A8 ILE 43 HA 0.01 0.16 0.85 -0.75 4.18 4.45 1a57A8 ILE 43 HB 0.01 0.05 -0.26 -0.04 1.89 1.65 1a57A8 ILE 43 HG12 0.03 -0.02 -0.22 -0.04 1.49 1.24 1a57A8 ILE 43 HG13 0.04 0.04 0.04 -0.04 1.21 1.28 1a57A8 ILE 43 HG23 -0.01 0.11 0.05 -0.04 0.93 1.04 1a57A8 ILE 43 HD13 -0.01 -0.06 -0.00 -0.04 0.88 0.77 1a57A8 ASP 44 H 0.02 0.16 0.13 -0.55 8.40 8.17 1a57A8 ASP 44 HA -0.01 0.23 0.89 -0.75 4.63 4.99 1a57A8 ASP 44 HB2 -0.03 -0.00 -0.08 -0.04 2.71 2.55 1a57A8 ASP 44 HB3 -0.08 -0.13 -0.09 -0.04 2.70 2.36 1a57A8 VAL 45 H -0.04 0.25 0.11 -0.55 8.24 8.02 1a57A8 VAL 45 HA 0.12 0.21 0.97 -0.75 4.13 4.67 1a57A8 VAL 45 HB 0.39 -0.06 0.22 -0.04 2.12 2.64 1a57A8 VAL 45 HG13 0.57 0.02 -0.03 -0.04 0.97 1.49 1a57A8 VAL 45 HG23 0.17 0.02 -0.21 -0.04 0.95 0.89 1a57A8 VAL 46 H -0.09 0.23 -0.03 -0.55 8.24 7.80 1a57A8 VAL 46 HA -0.69 0.08 0.82 -0.75 4.13 3.59 1a57A8 VAL 46 HB -0.16 -0.03 -0.04 -0.04 2.12 1.85 1a57A8 VAL 46 HG13 -0.14 0.02 -0.14 -0.04 0.97 0.67 1a57A8 VAL 46 HG23 -0.19 -0.00 0.03 -0.04 0.95 0.75 1a57A8 PHE 47 H -0.62 0.10 0.18 -0.55 8.34 7.46 1a57A8 PHE 47 HA -0.06 0.12 0.32 -0.75 4.62 4.23 1a57A8 PHE 47 HB2 0.16 -0.08 0.09 -0.04 3.15 3.28 1a57A8 PHE 47 HB3 -0.12 0.25 0.16 -0.04 3.06 3.31 1a57A8 PHE 47 HD2 0.05 -0.00 -0.51 -0.04 7.28 6.78 1a57A8 PHE 47 HE2 0.33 -0.04 0.00 -0.04 7.38 7.64 1a57A8 PHE 47 HZ -0.10 -0.07 0.09 -0.04 7.32 7.19 1a57A8 GLU 48 H 0.36 0.22 -0.06 -0.55 8.60 8.57 1a57A8 GLU 48 HA 0.24 0.34 0.92 -0.75 4.29 5.03 1a57A8 GLU 48 HB2 0.12 -0.00 0.02 -0.04 2.09 2.19 1a57A8 GLU 48 HB3 0.11 0.03 0.07 -0.04 1.99 2.15 1a57A8 GLU 48 HG2 0.07 0.06 -0.14 -0.04 2.34 2.29 1a57A8 GLU 48 HG3 0.07 -0.09 -0.49 -0.04 2.34 1.79 1a57A8 LEU 49 H 0.58 0.20 -0.00 -0.55 8.37 8.60 1a57A8 LEU 49 HA 0.40 0.24 0.51 -0.75 4.35 4.74 1a57A8 LEU 49 HB2 0.17 0.08 -0.09 -0.04 1.64 1.75 1a57A8 LEU 49 HB3 0.12 -0.02 0.11 -0.04 1.64 1.81 1a57A8 LEU 49 HG 0.14 -0.24 0.11 -0.04 1.64 1.61 1a57A8 LEU 49 HD13 0.27 0.03 -0.02 -0.04 0.93 1.17 1a57A8 LEU 49 HD23 0.03 0.09 0.04 -0.04 0.89 1.01 1a57A8 GLY 50 H 0.10 0.27 0.28 -0.55 8.43 8.53 1a57A8 GLY 50 HA2 0.01 0.06 0.64 -0.51 4.01 4.21 1a57A8 GLY 50 HA3 0.03 0.02 0.43 -0.51 4.01 3.98 1a57A8 VAL 51 H -0.03 0.39 -0.51 -0.55 8.24 7.53 1a57A8 VAL 51 HA -0.00 0.13 0.63 -0.75 4.13 4.13 1a57A8 VAL 51 HB 0.17 -0.29 -0.14 -0.04 2.12 1.82 1a57A8 VAL 51 HG13 0.13 0.04 -0.12 -0.04 0.97 0.98 1a57A8 VAL 51 HG23 0.07 0.09 -0.05 -0.04 0.95 1.02 1a57A8 ASP 52 H -0.11 0.13 0.01 -0.55 8.40 7.88 1a57A8 ASP 52 HA -0.61 0.21 0.74 -0.75 4.63 4.22 1a57A8 ASP 52 HB2 -0.24 0.04 -0.15 -0.04 2.71 2.32 1a57A8 ASP 52 HB3 -0.40 -0.05 -0.17 -0.04 2.70 2.04 1a57A8 PHE 53 H -1.09 0.63 0.32 -0.55 8.34 7.65 1a57A8 PHE 53 HA -0.15 0.13 0.68 -0.75 4.62 4.53 1a57A8 PHE 53 HB2 -0.17 -0.00 -0.09 -0.04 3.15 2.84 1a57A8 PHE 53 HB3 -0.16 0.07 -0.14 -0.04 3.06 2.80 1a57A8 PHE 53 HD2 -0.20 0.03 -0.27 -0.04 7.28 6.80 1a57A8 PHE 53 HE2 -0.53 -0.08 -0.04 -0.04 7.38 6.69 1a57A8 PHE 53 HZ -0.01 -0.09 -0.13 -0.04 7.32 7.06 1a57A8 ALA 54 H 0.09 0.22 0.11 -0.55 8.40 8.27 1a57A8 ALA 54 HA 0.00 0.15 1.01 -0.75 4.34 4.74 1a57A8 ALA 54 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1a57A8 TYR 55 H 0.21 0.38 -0.01 -0.55 8.29 8.33 1a57A8 TYR 55 HA 0.02 0.25 0.83 -0.75 4.56 4.91 1a57A8 TYR 55 HB2 -0.03 0.03 -0.16 -0.04 3.06 2.87 1a57A8 TYR 55 HB3 0.05 -0.05 -0.08 -0.04 2.98 2.86 1a57A8 TYR 55 HD2 -0.05 0.05 0.05 -0.04 7.15 7.16 1a57A8 TYR 55 HE2 -0.05 0.02 0.03 -0.04 6.85 6.81 1a57A8 SER 56 H -0.66 0.27 -0.02 -0.55 8.46 7.51 1a57A8 SER 56 HA -0.02 0.01 0.59 -0.75 4.49 4.32 1a57A8 SER 56 HB2 -0.03 0.28 -0.02 -0.04 3.95 4.14 1a57A8 SER 56 HB3 -0.09 0.02 -0.16 -0.04 3.93 3.66 1a57A8 LEU 57 H 0.02 0.06 -0.05 -0.55 8.37 7.86 1a57A8 LEU 57 HA -0.04 0.18 0.37 -0.75 4.35 4.10 1a57A8 LEU 57 HB2 0.09 -0.05 0.11 -0.04 1.64 1.74 1a57A8 LEU 57 HB3 0.02 -0.04 0.10 -0.04 1.64 1.68 1a57A8 LEU 57 HG 0.03 0.08 -0.07 -0.04 1.64 1.65 1a57A8 LEU 57 HD13 0.18 0.00 -0.08 -0.04 0.93 1.00 1a57A8 LEU 57 HD23 0.07 0.03 -0.07 -0.04 0.89 0.88 1a57A8 ALA 58 H 0.00 0.04 0.00 -0.55 8.40 7.90 1a57A8 ALA 58 HA 0.04 0.21 0.49 -0.75 4.34 4.32 1a57A8 ALA 58 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1a57A8 ASP 59 H -0.02 0.18 -0.87 -0.55 8.40 7.14 1a57A8 ASP 59 HA -0.02 0.09 0.23 -0.75 4.63 4.17 1a57A8 ASP 59 HB2 0.06 0.05 -0.42 -0.04 2.71 2.36 1a57A8 ASP 59 HB3 0.03 0.04 0.11 -0.04 2.70 2.84 1a57A8 GLY 60 H 0.05 -0.15 -0.70 -0.55 8.43 7.08 1a57A8 GLY 60 HA2 0.03 0.23 0.63 -0.51 4.01 4.39 1a57A8 GLY 60 HA3 0.05 0.08 0.25 -0.51 4.01 3.89 1a57A8 THR 61 H 0.02 0.02 -0.05 -0.55 8.28 7.73 1a57A8 THR 61 HA 0.04 0.28 0.84 -0.75 4.39 4.79 1a57A8 THR 61 HB 0.06 -0.04 0.17 -0.04 4.32 4.46 1a57A8 THR 61 HG23 0.03 0.06 -0.12 -0.04 1.22 1.15 1a57A8 GLU 62 H 0.06 0.09 0.11 -0.55 8.60 8.32 1a57A8 GLU 62 HA 0.04 0.49 0.70 -0.75 4.29 4.76 1a57A8 GLU 62 HB2 0.02 0.04 -0.41 -0.04 2.09 1.71 1a57A8 GLU 62 HB3 0.02 -0.20 0.16 -0.04 1.99 1.93 1a57A8 GLU 62 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 1a57A8 GLU 62 HG3 0.01 -0.00 0.10 -0.04 2.34 2.41 1a57A8 LEU 63 H 0.09 -0.04 0.06 -0.55 8.37 7.94 1a57A8 LEU 63 HA 0.11 -0.06 0.44 -0.75 4.35 4.09 1a57A8 LEU 63 HB2 0.22 -0.09 0.12 -0.04 1.64 1.86 1a57A8 LEU 63 HB3 0.46 0.08 0.05 -0.04 1.64 2.18 1a57A8 LEU 63 HG 0.26 -0.04 -0.14 -0.04 1.64 1.68 1a57A8 LEU 63 HD13 0.12 -0.06 -0.04 -0.04 0.93 0.91 1a57A8 LEU 63 HD23 0.29 0.04 -0.05 -0.04 0.89 1.13 1a57A8 THR 64 H -0.06 0.19 0.60 -0.55 8.28 8.47 1a57A8 THR 64 HA -0.28 0.28 1.05 -0.75 4.39 4.68 1a57A8 THR 64 HB -0.11 -0.08 0.39 -0.04 4.32 4.48 1a57A8 THR 64 HG23 -0.18 0.00 -0.07 -0.04 1.22 0.93 1a57A8 GLY 65 H -1.31 0.53 0.38 -0.55 8.43 7.49 1a57A8 GLY 65 HA2 -0.60 0.13 0.57 -0.51 4.01 3.61 1a57A8 GLY 65 HA3 -0.91 0.02 0.22 -0.51 4.01 2.83 1a57A8 THR 66 H -0.65 0.14 0.20 -0.55 8.28 7.43 1a57A8 THR 66 HA -0.85 0.28 0.64 -0.75 4.39 3.70 1a57A8 THR 66 HB -0.40 -0.04 -0.15 -0.04 4.32 3.69 1a57A8 THR 66 HG23 -0.14 -0.01 -0.13 -0.04 1.22 0.90 1a57A8 TRP 67 H -0.36 0.30 0.04 -0.55 7.97 7.40 1a57A8 TRP 67 HA 0.05 0.23 0.91 -0.75 4.62 5.06 1a57A8 TRP 67 HB2 -0.04 0.02 0.11 -0.04 3.23 3.28 1a57A8 TRP 67 HB3 0.35 -0.02 -0.04 -0.04 3.23 3.47 1a57A8 TRP 67 HD1 0.15 0.03 -0.08 -0.04 7.22 7.27 1a57A8 TRP 67 HE1 -0.95 0.00 -0.13 -0.04 10.20 9.08 1a57A8 TRP 67 HE3 0.01 0.21 -0.25 -0.04 7.59 7.52 1a57A8 TRP 67 HZ2 -0.78 0.10 -0.12 -0.04 7.44 6.60 1a57A8 TRP 67 HZ3 -0.02 -0.09 -0.54 -0.04 7.13 6.44 1a57A8 TRP 67 HH2 -0.11 -0.29 -0.01 -0.04 7.19 6.74 1a57A8 THR 68 H 0.32 0.51 0.00 -0.55 8.28 8.57 1a57A8 THR 68 HA 0.16 0.05 0.51 -0.75 4.39 4.35 1a57A8 THR 68 HB 0.07 0.01 -0.02 -0.04 4.32 4.34 1a57A8 THR 68 HG23 0.03 -0.02 -0.23 -0.04 1.22 0.97 1a57A8 MET 69 H 0.15 0.27 -0.11 -0.55 8.47 8.23 1a57A8 MET 69 HA -0.16 0.02 0.21 -0.75 4.52 3.84 1a57A8 MET 69 HB2 -0.52 0.06 0.08 -0.04 2.15 1.73 1a57A8 MET 69 HB3 -0.25 0.07 0.11 -0.04 2.03 1.93 1a57A8 MET 69 HG2 -0.84 0.07 0.03 -0.04 2.63 1.85 1a57A8 MET 69 HG3 -0.98 0.00 -0.01 -0.04 2.56 1.53 1a57A8 MET 69 HE3 -0.26 0.03 0.04 -0.04 2.10 1.87 1a57A8 GLU 70 H -0.02 0.01 0.22 -0.55 8.60 8.27 1a57A8 GLU 70 HA 0.00 0.19 0.60 -0.75 4.29 4.32 1a57A8 GLU 70 HB2 0.02 0.05 0.09 -0.04 2.09 2.21 1a57A8 GLU 70 HB3 0.01 -0.13 0.14 -0.04 1.99 1.97 1a57A8 GLU 70 HG2 0.01 0.06 -0.19 -0.04 2.34 2.18 1a57A8 GLU 70 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1a57A8 GLY 71 H -0.04 -0.19 -0.17 -0.55 8.43 7.49 1a57A8 GLY 71 HA2 -0.00 -0.05 0.32 -0.51 4.01 3.77 1a57A8 GLY 71 HA3 0.01 0.30 0.81 -0.51 4.01 4.61 1a57A8 ASN 72 H 0.10 0.14 0.14 -0.55 8.53 8.36 1a57A8 ASN 72 HA 0.25 0.01 0.38 -0.75 4.76 4.64 1a57A8 ASN 72 HB2 0.04 0.14 0.14 -0.04 2.88 3.16 1a57A8 ASN 72 HB3 0.06 0.03 0.18 -0.04 2.79 3.03 1a57A8 ASN 72 HD21 0.03 0.07 -0.12 -0.04 7.03 6.96 1a57A8 ASN 72 HD22 0.04 0.01 -0.10 -0.04 7.74 7.65 1a57A8 LYS 73 H 0.01 -0.16 -0.20 -0.55 8.42 7.52 1a57A8 LYS 73 HA 0.02 0.26 0.95 -0.75 4.32 4.79 1a57A8 LYS 73 HB2 0.01 -0.13 -0.04 -0.04 1.87 1.67 1a57A8 LYS 73 HB3 0.01 -0.18 0.22 -0.04 1.79 1.79 1a57A8 LYS 73 HG2 0.01 0.13 0.00 -0.04 1.46 1.57 1a57A8 LYS 73 HG3 0.02 0.19 -0.18 -0.04 1.46 1.45 1a57A8 LYS 73 HD2 0.01 0.06 -0.02 -0.04 1.69 1.70 1a57A8 LYS 73 HD3 0.02 -0.05 0.02 -0.04 1.68 1.62 1a57A8 LYS 73 HE2 0.00 -0.18 0.07 -0.04 2.99 2.84 1a57A8 LYS 73 HE3 0.00 0.07 -0.05 -0.04 2.99 2.97 1a57A8 LEU 74 H -0.02 0.07 0.23 -0.55 8.37 8.10 1a57A8 LEU 74 HA -0.05 0.01 0.42 -0.75 4.35 3.98 1a57A8 LEU 74 HB2 -0.12 -0.00 -0.47 -0.04 1.64 1.01 1a57A8 LEU 74 HB3 -0.36 0.10 0.16 -0.04 1.64 1.50 1a57A8 LEU 74 HG -0.09 0.14 0.18 -0.04 1.64 1.84 1a57A8 LEU 74 HD13 -0.09 -0.04 -0.12 -0.04 0.93 0.64 1a57A8 LEU 74 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.68 1a57A8 VAL 75 H 0.05 0.03 0.14 -0.55 8.24 7.91 1a57A8 VAL 75 HA 0.16 0.05 0.55 -0.75 4.13 4.13 1a57A8 VAL 75 HB 0.09 0.05 0.14 -0.04 2.12 2.36 1a57A8 VAL 75 HG13 0.09 0.04 0.01 -0.04 0.97 1.07 1a57A8 VAL 75 HG23 0.04 0.01 0.08 -0.04 0.95 1.04 1a57A8 GLY 76 H 0.31 0.36 0.30 -0.55 8.43 8.85 1a57A8 GLY 76 HA2 0.10 0.03 0.35 -0.51 4.01 3.97 1a57A8 GLY 76 HA3 0.17 0.37 0.76 -0.51 4.01 4.80 1a57A8 LYS 77 H -0.48 0.21 0.18 -0.55 8.42 7.77 1a57A8 LYS 77 HA 0.26 -0.10 0.54 -0.75 4.32 4.27 1a57A8 LYS 77 HB2 0.11 0.13 0.35 -0.04 1.87 2.42 1a57A8 LYS 77 HB3 0.01 -0.04 -0.44 -0.04 1.79 1.27 1a57A8 LYS 77 HG2 0.00 0.05 -0.44 -0.04 1.46 1.03 1a57A8 LYS 77 HG3 0.06 -0.02 -0.01 -0.04 1.46 1.45 1a57A8 LYS 77 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1a57A8 LYS 77 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 1a57A8 LYS 77 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.86 1a57A8 LYS 77 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1a57A8 PHE 78 H 0.27 0.12 -0.01 -0.55 8.34 8.17 1a57A8 PHE 78 HA -0.19 0.47 0.55 -0.75 4.62 4.69 1a57A8 PHE 78 HB2 0.13 0.15 -0.13 -0.04 3.15 3.26 1a57A8 PHE 78 HB3 -0.02 -0.17 -0.11 -0.04 3.06 2.72 1a57A8 PHE 78 HD2 -0.52 -0.14 -0.46 -0.04 7.28 6.11 1a57A8 PHE 78 HE2 -1.01 0.02 -0.35 -0.04 7.38 6.01 1a57A8 PHE 78 HZ -1.25 0.01 -0.32 -0.04 7.32 5.72 1a57A8 LYS 79 H 0.08 0.08 0.22 -0.55 8.42 8.25 1a57A8 LYS 79 HA 0.10 0.20 0.39 -0.75 4.32 4.25 1a57A8 LYS 79 HB2 0.04 0.12 -0.60 -0.04 1.87 1.39 1a57A8 LYS 79 HB3 0.00 0.09 -0.09 -0.04 1.79 1.74 1a57A8 LYS 79 HG2 0.02 -0.12 -0.58 -0.04 1.46 0.75 1a57A8 LYS 79 HG3 0.01 -0.03 -0.15 -0.04 1.46 1.25 1a57A8 LYS 79 HD2 -0.01 -0.04 -0.12 -0.04 1.69 1.48 1a57A8 LYS 79 HD3 -0.01 0.09 -0.11 -0.04 1.68 1.60 1a57A8 LYS 79 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.87 1a57A8 LYS 79 HE3 -0.02 0.05 -0.06 -0.04 2.99 2.92 1a57A8 ARG 80 H 0.07 0.89 -0.06 -0.55 8.46 8.81 1a57A8 ARG 80 HA 0.04 0.16 0.88 -0.75 4.34 4.66 1a57A8 ARG 80 HB2 0.05 -0.20 0.32 -0.04 1.90 2.03 1a57A8 ARG 80 HB3 0.05 -0.05 0.13 -0.04 1.80 1.89 1a57A8 ARG 80 HG2 0.09 0.01 -0.07 -0.04 1.67 1.66 1a57A8 ARG 80 HG3 0.08 0.06 -0.06 -0.04 1.67 1.71 1a57A8 ARG 80 HD2 0.05 0.03 0.06 -0.04 3.22 3.32 1a57A8 ARG 80 HD3 0.04 -0.05 -0.00 -0.04 3.22 3.18 1a57A8 VAL 81 H 0.01 0.52 -0.34 -0.55 8.24 7.88 1a57A8 VAL 81 HA -0.00 0.06 0.26 -0.75 4.13 3.70 1a57A8 VAL 81 HB -0.00 0.01 0.14 -0.04 2.12 2.23 1a57A8 VAL 81 HG13 -0.01 0.03 -0.21 -0.04 0.97 0.74 1a57A8 VAL 81 HG23 -0.02 0.03 0.05 -0.04 0.95 0.97 1a57A8 ASP 82 H 0.01 0.05 -0.25 -0.55 8.40 7.66 1a57A8 ASP 82 HA 0.00 0.10 0.36 -0.75 4.63 4.34 1a57A8 ASP 82 HB2 0.02 -0.10 -0.01 -0.04 2.71 2.58 1a57A8 ASP 82 HB3 0.01 0.08 -0.11 -0.04 2.70 2.64 1a57A8 ASN 83 H 0.02 0.35 -0.11 -0.55 8.53 8.24 1a57A8 ASN 83 HA 0.01 0.10 0.37 -0.75 4.76 4.48 1a57A8 ASN 83 HB2 0.02 0.01 0.16 -0.04 2.88 3.03 1a57A8 ASN 83 HB3 0.02 0.09 -0.52 -0.04 2.79 2.33 1a57A8 ASN 83 HD21 0.03 0.01 -0.15 -0.04 7.03 6.88 1a57A8 ASN 83 HD22 0.02 -0.12 -0.21 -0.04 7.74 7.39 1a57A8 GLY 84 H 0.04 0.31 0.34 -0.55 8.43 8.58 1a57A8 GLY 84 HA2 0.09 0.19 0.70 -0.51 4.01 4.48 1a57A8 GLY 84 HA3 0.08 -0.07 0.38 -0.51 4.01 3.89 1a57A8 LYS 85 H 0.03 0.29 -0.01 -0.55 8.42 8.17 1a57A8 LYS 85 HA -0.00 0.04 0.06 -0.75 4.32 3.66 1a57A8 LYS 85 HB2 -0.06 0.10 -0.69 -0.04 1.87 1.18 1a57A8 LYS 85 HB3 -0.19 0.16 0.18 -0.04 1.79 1.90 1a57A8 LYS 85 HG2 -0.11 -0.02 0.10 -0.04 1.46 1.39 1a57A8 LYS 85 HG3 -0.04 -0.08 0.09 -0.04 1.46 1.39 1a57A8 LYS 85 HD2 -0.05 0.10 -0.14 -0.04 1.69 1.56 1a57A8 LYS 85 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.57 1a57A8 LYS 85 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.91 1a57A8 LYS 85 HE3 -0.01 -0.14 -0.12 -0.04 2.99 2.68 1a57A8 GLU 86 H -0.05 0.12 0.18 -0.55 8.60 8.30 1a57A8 GLU 86 HA 0.07 0.09 0.64 -0.75 4.29 4.33 1a57A8 GLU 86 HB2 0.00 -0.16 0.30 -0.04 2.09 2.19 1a57A8 GLU 86 HB3 0.08 0.01 0.25 -0.04 1.99 2.29 1a57A8 GLU 86 HG2 0.02 0.06 0.10 -0.04 2.34 2.48 1a57A8 GLU 86 HG3 0.00 -0.04 0.12 -0.04 2.34 2.38 1a57A8 LEU 87 H 0.17 0.70 0.22 -0.55 8.37 8.92 1a57A8 LEU 87 HA 0.22 0.13 0.48 -0.75 4.35 4.43 1a57A8 LEU 87 HB2 0.17 -0.15 -0.09 -0.04 1.64 1.52 1a57A8 LEU 87 HB3 0.13 0.04 0.12 -0.04 1.64 1.88 1a57A8 LEU 87 HG 0.18 0.24 -0.32 -0.04 1.64 1.69 1a57A8 LEU 87 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 1a57A8 LEU 87 HD23 -0.11 0.01 0.06 -0.04 0.89 0.81 1a57A8 ILE 88 H 0.21 0.20 0.04 -0.55 8.25 8.15 1a57A8 ILE 88 HA 0.50 -0.15 0.49 -0.75 4.18 4.26 1a57A8 ILE 88 HB 0.17 0.00 0.20 -0.04 1.89 2.22 1a57A8 ILE 88 HG12 0.18 -0.11 0.26 -0.04 1.49 1.78 1a57A8 ILE 88 HG13 0.15 -0.05 0.24 -0.04 1.21 1.52 1a57A8 ILE 88 HG23 0.22 0.02 0.08 -0.04 0.93 1.21 1a57A8 ILE 88 HD13 0.09 0.04 0.14 -0.04 0.88 1.10 1a57A8 ALA 89 H 0.21 0.17 -0.07 -0.55 8.40 8.17 1a57A8 ALA 89 HA -0.23 0.19 0.39 -0.75 4.34 3.94 1a57A8 ALA 89 HB3 -0.83 0.02 -0.05 -0.04 1.41 0.51 1a57A8 VAL 90 H -0.04 0.31 -0.11 -0.55 8.24 7.84 1a57A8 VAL 90 HA -0.04 0.02 0.42 -0.75 4.13 3.78 1a57A8 VAL 90 HB -0.02 0.14 0.15 -0.04 2.12 2.34 1a57A8 VAL 90 HG13 -0.02 -0.00 -0.17 -0.04 0.97 0.73 1a57A8 VAL 90 HG23 0.03 -0.00 0.03 -0.04 0.95 0.97 1a57A8 ARG 91 H -0.10 0.15 0.19 -0.55 8.46 8.14 1a57A8 ARG 91 HA -0.09 0.07 0.64 -0.75 4.34 4.21 1a57A8 ARG 91 HB2 -0.21 -0.03 -0.66 -0.04 1.90 0.96 1a57A8 ARG 91 HB3 -0.21 0.12 -0.26 -0.04 1.80 1.40 1a57A8 ARG 91 HG2 -0.14 0.04 -0.32 -0.04 1.67 1.21 1a57A8 ARG 91 HG3 -0.06 0.03 -0.40 -0.04 1.67 1.19 1a57A8 ARG 91 HD2 -0.14 -0.14 0.10 -0.04 3.22 2.99 1a57A8 ARG 91 HD3 -0.11 -0.09 -0.24 -0.04 3.22 2.73 1a57A8 GLU 92 H -0.04 0.24 0.08 -0.55 8.60 8.33 1a57A8 GLU 92 HA 0.03 0.03 0.37 -0.75 4.29 3.98 1a57A8 GLU 92 HB2 0.02 0.30 0.07 -0.04 2.09 2.44 1a57A8 GLU 92 HB3 0.01 -0.06 0.08 -0.04 1.99 1.97 1a57A8 GLU 92 HG2 -0.02 -0.20 -0.24 -0.04 2.34 1.83 1a57A8 GLU 92 HG3 -0.01 0.04 -0.04 -0.04 2.34 2.29 1a57A8 ILE 93 H 0.08 0.12 -0.02 -0.55 8.25 7.89 1a57A8 ILE 93 HA 0.05 -0.06 0.57 -0.75 4.18 3.98 1a57A8 ILE 93 HB -0.06 0.02 0.15 -0.04 1.89 1.96 1a57A8 ILE 93 HG12 -0.48 0.16 0.02 -0.04 1.49 1.15 1a57A8 ILE 93 HG13 0.20 -0.02 -0.17 -0.04 1.21 1.18 1a57A8 ILE 93 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.75 1a57A8 ILE 93 HD13 0.06 -0.05 -0.08 -0.04 0.88 0.77 1a57A8 SER 94 H 0.03 -0.08 0.29 -0.55 8.46 8.15 1a57A8 SER 94 HA -0.01 0.14 0.48 -0.75 4.49 4.35 1a57A8 SER 94 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 1a57A8 SER 94 HB3 0.00 -0.18 0.14 -0.04 3.93 3.84 1a57A8 GLY 95 H 0.01 0.07 -0.19 -0.55 8.43 7.77 1a57A8 GLY 95 HA2 -0.03 0.07 0.40 -0.51 4.01 3.94 1a57A8 GLY 95 HA3 -0.02 0.10 0.37 -0.51 4.01 3.96 1a57A8 ASN 96 H -0.06 0.22 0.08 -0.55 8.53 8.23 1a57A8 ASN 96 HA -0.15 0.10 0.33 -0.75 4.76 4.28 1a57A8 ASN 96 HB2 -0.06 0.10 -0.37 -0.04 2.88 2.50 1a57A8 ASN 96 HB3 -0.11 0.02 0.25 -0.04 2.79 2.91 1a57A8 ASN 96 HD21 -0.05 0.01 -0.09 -0.04 7.03 6.86 1a57A8 ASN 96 HD22 -0.06 0.02 -0.01 -0.04 7.74 7.65 1a57A8 GLU 97 H -0.01 0.25 -0.06 -0.55 8.60 8.24 1a57A8 GLU 97 HA 0.17 -0.04 0.33 -0.75 4.29 4.00 1a57A8 GLU 97 HB2 0.20 0.16 0.19 -0.04 2.09 2.60 1a57A8 GLU 97 HB3 0.08 -0.10 0.44 -0.04 1.99 2.37 1a57A8 GLU 97 HG2 0.05 0.05 -0.02 -0.04 2.34 2.38 1a57A8 GLU 97 HG3 -0.01 0.28 -0.56 -0.04 2.34 2.01 1a57A8 LEU 98 H 0.44 0.27 0.01 -0.55 8.37 8.55 1a57A8 LEU 98 HA 0.07 -0.06 0.60 -0.75 4.35 4.22 1a57A8 LEU 98 HB2 0.05 0.03 -0.22 -0.04 1.64 1.46 1a57A8 LEU 98 HB3 -0.07 0.03 -0.04 -0.04 1.64 1.52 1a57A8 LEU 98 HG -0.03 -0.08 -0.26 -0.04 1.64 1.22 1a57A8 LEU 98 HD13 -0.10 0.01 -0.17 -0.04 0.93 0.63 1a57A8 LEU 98 HD23 -0.12 -0.01 -0.52 -0.04 0.89 0.19 1a57A8 ILE 99 H -0.03 0.07 0.01 -0.55 8.25 7.75 1a57A8 ILE 99 HA -0.11 0.01 0.51 -0.75 4.18 3.84 1a57A8 ILE 99 HB -0.10 -0.05 0.15 -0.04 1.89 1.85 1a57A8 ILE 99 HG12 -0.05 0.05 -0.03 -0.04 1.49 1.42 1a57A8 ILE 99 HG13 -0.03 -0.10 -0.01 -0.04 1.21 1.03 1a57A8 ILE 99 HG23 -0.15 0.05 -0.33 -0.04 0.93 0.46 1a57A8 ILE 99 HD13 -0.05 0.04 -0.01 -0.04 0.88 0.82 1a57A8 GLN 100 H -0.20 0.02 -0.02 -0.55 8.47 7.72 1a57A8 GLN 100 HA -0.34 0.00 0.14 -0.75 4.36 3.41 1a57A8 GLN 100 HB2 -0.54 0.28 0.34 -0.04 2.15 2.18 1a57A8 GLN 100 HB3 -0.64 -0.00 0.09 -0.04 2.02 1.42 1a57A8 GLN 100 HG2 -0.24 -0.10 -0.17 -0.04 2.40 1.85 1a57A8 GLN 100 HG3 -0.09 0.17 -0.02 -0.04 2.39 2.41 1a57A8 GLN 100 HE21 0.14 -0.02 -0.06 -0.04 6.97 6.98 1a57A8 GLN 100 HE22 0.47 0.05 -0.04 -0.04 7.69 8.13 1a57A8 THR 101 H -0.22 0.23 0.02 -0.55 8.28 7.76 1a57A8 THR 101 HA -0.16 0.07 0.46 -0.75 4.39 3.99 1a57A8 THR 101 HB -0.08 0.12 0.16 -0.04 4.32 4.48 1a57A8 THR 101 HG23 -0.02 0.00 -0.31 -0.04 1.22 0.84 1a57A8 TYR 102 H -0.17 0.56 0.30 -0.55 8.29 8.42 1a57A8 TYR 102 HA -0.01 0.20 0.45 -0.75 4.56 4.44 1a57A8 TYR 102 HB2 -0.02 0.09 0.24 -0.04 3.06 3.33 1a57A8 TYR 102 HB3 0.05 -0.08 -0.00 -0.04 2.98 2.90 1a57A8 TYR 102 HD2 -0.04 0.17 0.01 -0.04 7.15 7.25 1a57A8 TYR 102 HE2 -0.08 -0.05 -0.03 -0.04 6.85 6.65 1a57A8 THR 103 H 0.16 0.10 -0.05 -0.55 8.28 7.93 1a57A8 THR 103 HA 0.10 0.36 0.77 -0.75 4.39 4.87 1a57A8 THR 103 HB 0.10 -0.14 0.16 -0.04 4.32 4.40 1a57A8 THR 103 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.19 1a57A8 TYR 104 H 0.24 0.66 -0.12 -0.55 8.29 8.52 1a57A8 TYR 104 HA 0.05 0.12 0.64 -0.75 4.56 4.62 1a57A8 TYR 104 HB2 0.03 -0.02 -0.00 -0.04 3.06 3.03 1a57A8 TYR 104 HB3 0.04 0.03 0.08 -0.04 2.98 3.10 1a57A8 TYR 104 HD2 -0.00 0.03 0.03 -0.04 7.15 7.16 1a57A8 TYR 104 HE2 -0.01 0.07 0.02 -0.04 6.85 6.89 1a57A8 GLU 105 H -0.15 0.16 0.21 -0.55 8.60 8.27 1a57A8 GLU 105 HA -0.14 0.00 0.35 -0.75 4.29 3.75 1a57A8 GLU 105 HB2 -0.65 0.12 -0.26 -0.04 2.09 1.26 1a57A8 GLU 105 HB3 -0.21 0.03 0.23 -0.04 1.99 2.00 1a57A8 GLU 105 HG2 -0.24 -0.10 0.14 -0.04 2.34 2.10 1a57A8 GLU 105 HG3 -0.61 0.09 0.02 -0.04 2.34 1.80 1a57A8 GLY 106 H -0.00 0.06 -0.50 -0.55 8.43 7.45 1a57A8 GLY 106 HA2 0.01 -0.02 0.22 -0.51 4.01 3.71 1a57A8 GLY 106 HA3 -0.00 0.20 0.65 -0.51 4.01 4.35 1a57A8 VAL 107 H 0.07 0.55 -0.50 -0.55 8.24 7.81 1a57A8 VAL 107 HA 0.06 0.07 0.73 -0.75 4.13 4.24 1a57A8 VAL 107 HB 0.29 0.01 0.12 -0.04 2.12 2.50 1a57A8 VAL 107 HG13 0.08 -0.03 -0.07 -0.04 0.97 0.92 1a57A8 VAL 107 HG23 0.12 0.01 -0.08 -0.04 0.95 0.95 1a57A8 GLU 108 H 0.05 0.20 0.08 -0.55 8.60 8.37 1a57A8 GLU 108 HA 0.05 0.21 0.70 -0.75 4.29 4.51 1a57A8 GLU 108 HB2 0.02 0.02 0.19 -0.04 2.09 2.27 1a57A8 GLU 108 HB3 0.00 -0.03 0.06 -0.04 1.99 1.99 1a57A8 GLU 108 HG2 0.02 -0.01 -0.10 -0.04 2.34 2.21 1a57A8 GLU 108 HG3 0.03 -0.03 -0.21 -0.04 2.34 2.09 1a57A8 ALA 109 H 0.11 0.58 -0.06 -0.55 8.40 8.48 1a57A8 ALA 109 HA 0.02 0.10 0.71 -0.75 4.34 4.42 1a57A8 ALA 109 HB3 0.05 -0.00 0.11 -0.04 1.41 1.53 1a57A8 LYS 110 H -0.02 0.30 0.23 -0.55 8.42 8.37 1a57A8 LYS 110 HA -0.14 0.20 0.92 -0.75 4.32 4.56 1a57A8 LYS 110 HB2 -0.12 -0.02 -0.32 -0.04 1.87 1.38 1a57A8 LYS 110 HB3 -0.12 -0.13 -0.16 -0.04 1.79 1.35 1a57A8 LYS 110 HG2 -0.03 0.19 -0.03 -0.04 1.46 1.54 1a57A8 LYS 110 HG3 -0.05 0.02 0.08 -0.04 1.46 1.47 1a57A8 LYS 110 HD2 -0.06 -0.05 -0.06 -0.04 1.69 1.48 1a57A8 LYS 110 HD3 -0.05 -0.03 -0.05 -0.04 1.68 1.52 1a57A8 LYS 110 HE2 -0.02 0.04 0.02 -0.04 2.99 2.99 1a57A8 LYS 110 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 1a57A8 ARG 111 H -0.30 0.45 -0.01 -0.55 8.46 8.04 1a57A8 ARG 111 HA -0.15 0.10 0.79 -0.75 4.34 4.33 1a57A8 ARG 111 HB2 -0.45 0.02 0.02 -0.04 1.90 1.45 1a57A8 ARG 111 HB3 -0.16 0.02 0.01 -0.04 1.80 1.63 1a57A8 ARG 111 HG2 -0.01 0.03 -0.57 -0.04 1.67 1.08 1a57A8 ARG 111 HG3 0.15 0.06 -0.08 -0.04 1.67 1.76 1a57A8 ARG 111 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.12 1a57A8 ARG 111 HD3 0.03 0.00 -0.08 -0.04 3.22 3.13 1a57A8 ILE 112 H -0.14 0.14 0.06 -0.55 8.25 7.77 1a57A8 ILE 112 HA -0.17 0.03 0.77 -0.75 4.18 4.06 1a57A8 ILE 112 HB -0.02 0.09 0.03 -0.04 1.89 1.94 1a57A8 ILE 112 HG12 -0.08 -0.01 0.07 -0.04 1.49 1.43 1a57A8 ILE 112 HG13 -0.01 -0.00 -0.05 -0.04 1.21 1.11 1a57A8 ILE 112 HG23 -0.08 -0.01 -0.07 -0.04 0.93 0.73 1a57A8 ILE 112 HD13 -0.07 0.01 -0.04 -0.04 0.88 0.74 1a57A8 PHE 113 H 0.04 0.23 0.41 -0.55 8.34 8.46 1a57A8 PHE 113 HA 0.05 0.08 0.71 -0.75 4.62 4.71 1a57A8 PHE 113 HB2 -0.00 0.31 0.18 -0.04 3.15 3.60 1a57A8 PHE 113 HB3 0.08 -0.30 0.19 -0.04 3.06 2.99 1a57A8 PHE 113 HD2 -0.04 0.02 0.01 -0.04 7.28 7.23 1a57A8 PHE 113 HE2 -0.02 -0.03 -0.06 -0.04 7.38 7.22 1a57A8 PHE 113 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.19 1a57A8 LYS 114 H 0.31 0.14 0.13 -0.55 8.42 8.44 1a57A8 LYS 114 HA 0.36 -0.18 0.54 -0.75 4.32 4.29 1a57A8 LYS 114 HB2 0.07 0.11 -0.01 -0.04 1.87 2.00 1a57A8 LYS 114 HB3 0.12 0.20 0.23 -0.04 1.79 2.30 1a57A8 LYS 114 HG2 0.10 0.06 -0.14 -0.04 1.46 1.44 1a57A8 LYS 114 HG3 0.16 -0.00 -0.73 -0.04 1.46 0.85 1a57A8 LYS 114 HD2 0.16 -0.11 0.21 -0.04 1.69 1.91 1a57A8 LYS 114 HD3 0.09 0.02 0.03 -0.04 1.68 1.78 1a57A8 LYS 114 HE2 0.08 -0.20 0.13 -0.04 2.99 2.96 1a57A8 LYS 114 HE3 0.10 0.12 0.02 -0.04 2.99 3.18 1a57A8 LYS 115 H 0.08 0.13 0.22 -0.55 8.42 8.30 1a57A8 LYS 115 HA -0.14 -0.08 0.55 -0.75 4.32 3.90 1a57A8 LYS 115 HB2 -2.48 -0.09 0.11 -0.04 1.87 -0.63 1a57A8 LYS 115 HB3 -0.69 0.07 0.14 -0.04 1.79 1.26 1a57A8 LYS 115 HG2 -0.62 0.04 -0.18 -0.04 1.46 0.66 1a57A8 LYS 115 HG3 -1.99 0.14 0.11 -0.04 1.46 -0.32 1a57A8 LYS 115 HD2 -0.74 -0.05 -0.08 -0.04 1.69 0.78 1a57A8 LYS 115 HD3 -0.49 0.02 -0.10 -0.04 1.68 1.08 1a57A8 LYS 115 HE2 -0.48 0.19 -0.18 -0.04 2.99 2.48 1a57A8 LYS 115 HE3 -1.36 -0.13 -0.11 -0.04 2.99 1.36 1a57A8 GLU 116 H -0.21 0.30 -0.07 -0.55 8.60 8.07 1a57A8 GLU 116 HA -0.06 0.11 0.41 -0.75 4.29 4.00 1a57A8 GLU 116 HB2 -0.12 0.20 -0.09 -0.04 2.09 2.04 1a57A8 GLU 116 HB3 -0.21 0.01 -0.21 -0.04 1.99 1.54 1a57A8 GLU 116 HG2 -0.09 -0.01 0.02 -0.04 2.34 2.22 1a57A8 GLU 116 HG3 -0.06 -0.03 0.03 -0.04 2.34 2.24