============================================================================= 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 8.221 -9.681 0.922 -99.200 -91.000 TRP 6 1.040 10.774 -4.454 4.699 -99.200 -91.000 TRP6 6 1.020 12.145 -4.934 2.838 -99.200 -91.000 TYR 14 0.840 5.315 10.711 17.532 -99.200 -91.000 HIS 18 0.900 -2.771 9.489 9.927 -99.200 -91.000 PHE 32 1.000 4.055 -11.438 3.525 -99.200 -91.000 PHE 40 1.000 -7.992 4.064 4.398 -99.200 -91.000 PHE 47 1.000 -1.672 -12.331 3.878 -99.200 -91.000 PHE 53 1.000 -7.017 -12.101 2.789 -99.200 -91.000 TYR 55 0.840 -9.303 -11.317 7.971 -99.200 -91.000 TRP 67 1.040 -2.521 -11.216 -0.349 -99.200 -91.000 TRP6 67 1.020 -2.111 -10.020 -2.397 -99.200 -91.000 PHE 78 1.000 -4.183 -7.210 -0.719 -99.200 -91.000 TYR 102 0.840 -1.044 0.727 -3.515 -99.200 -91.000 TYR 104 0.840 -8.093 1.612 -9.585 -99.200 -91.000 PHE 113 1.000 6.915 4.099 -0.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a57A10 ALA 1 HA 0.20 -0.18 0.18 -0.75 4.34 3.78 1a57A10 ALA 1 HB3 0.23 -0.00 -0.02 -0.04 1.41 1.58 1a57A10 PHE 2 H 0.35 0.03 0.01 -0.55 8.34 8.18 1a57A10 PHE 2 HA 0.58 -0.00 0.36 -0.75 4.62 4.81 1a57A10 PHE 2 HB2 0.27 0.28 0.05 -0.04 3.15 3.71 1a57A10 PHE 2 HB3 0.49 -0.15 0.05 -0.04 3.06 3.41 1a57A10 PHE 2 HD2 0.19 0.06 -0.18 -0.04 7.28 7.31 1a57A10 PHE 2 HE2 0.04 -0.02 -0.10 -0.04 7.38 7.26 1a57A10 PHE 2 HZ 0.01 -0.13 -0.16 -0.04 7.32 6.99 1a57A10 ASP 3 H 0.34 0.03 0.08 -0.55 8.40 8.30 1a57A10 ASP 3 HA 0.15 -0.04 0.61 -0.75 4.63 4.60 1a57A10 ASP 3 HB2 0.06 -0.04 0.14 -0.04 2.71 2.83 1a57A10 ASP 3 HB3 0.14 0.29 -0.60 -0.04 2.70 2.49 1a57A10 GLY 4 H 0.13 0.44 0.24 -0.55 8.43 8.69 1a57A10 GLY 4 HA2 -0.05 0.01 0.40 -0.51 4.01 3.86 1a57A10 GLY 4 HA3 -0.18 0.11 0.38 -0.51 4.01 3.81 1a57A10 THR 5 H -0.07 0.12 0.16 -0.55 8.28 7.93 1a57A10 THR 5 HA 0.06 -0.02 0.62 -0.75 4.39 4.29 1a57A10 THR 5 HB -0.04 0.02 0.05 -0.04 4.32 4.30 1a57A10 THR 5 HG23 0.01 0.04 0.08 -0.04 1.22 1.30 1a57A10 TRP 6 H 0.25 0.64 0.25 -0.55 7.97 8.56 1a57A10 TRP 6 HA -0.03 -0.24 0.96 -0.75 4.62 4.56 1a57A10 TRP 6 HB2 -0.04 -0.21 0.06 -0.04 3.23 3.00 1a57A10 TRP 6 HB3 -0.03 0.29 0.15 -0.04 3.23 3.61 1a57A10 TRP 6 HD1 -0.02 -0.14 0.07 -0.04 7.22 7.09 1a57A10 TRP 6 HE1 -0.02 0.07 0.23 -0.04 10.20 10.43 1a57A10 TRP 6 HE3 -0.03 0.11 -0.50 -0.04 7.59 7.13 1a57A10 TRP 6 HZ2 -0.29 -0.27 0.06 -0.04 7.44 6.90 1a57A10 TRP 6 HZ3 -0.07 -0.02 -0.87 -0.04 7.13 6.13 1a57A10 TRP 6 HH2 -0.19 0.06 -0.12 -0.04 7.19 6.89 1a57A10 LYS 7 H 0.16 -0.15 0.00 -0.55 8.42 7.88 1a57A10 LYS 7 HA 0.09 0.00 0.13 -0.75 4.32 3.79 1a57A10 LYS 7 HB2 0.02 0.10 0.09 -0.04 1.87 2.04 1a57A10 LYS 7 HB3 -0.03 -0.08 0.06 -0.04 1.79 1.70 1a57A10 LYS 7 HG2 0.15 -0.18 -0.10 -0.04 1.46 1.29 1a57A10 LYS 7 HG3 0.23 -0.02 -0.44 -0.04 1.46 1.18 1a57A10 LYS 7 HD2 -0.07 -0.07 0.02 -0.04 1.69 1.53 1a57A10 LYS 7 HD3 0.03 0.10 -0.01 -0.04 1.68 1.76 1a57A10 LYS 7 HE2 -0.10 -0.05 -0.15 -0.04 2.99 2.65 1a57A10 LYS 7 HE3 -0.28 0.00 -0.10 -0.04 2.99 2.57 1a57A10 VAL 8 H 0.02 0.05 0.04 -0.55 8.24 7.81 1a57A10 VAL 8 HA 0.01 -0.07 0.37 -0.75 4.13 3.69 1a57A10 VAL 8 HB -0.03 -0.07 -0.25 -0.04 2.12 1.73 1a57A10 VAL 8 HG13 -0.00 0.14 -0.10 -0.04 0.97 0.96 1a57A10 VAL 8 HG23 -0.02 -0.05 0.01 -0.04 0.95 0.85 1a57A10 ASP 9 H 0.02 0.01 0.13 -0.55 8.40 8.01 1a57A10 ASP 9 HA 0.02 0.11 0.38 -0.75 4.63 4.37 1a57A10 ASP 9 HB2 0.01 -0.01 0.17 -0.04 2.71 2.84 1a57A10 ASP 9 HB3 0.01 0.22 0.11 -0.04 2.70 2.99 1a57A10 ARG 10 H 0.02 0.10 0.08 -0.55 8.46 8.11 1a57A10 ARG 10 HA 0.02 0.21 0.86 -0.75 4.34 4.68 1a57A10 ARG 10 HB2 0.02 -0.03 0.24 -0.04 1.90 2.09 1a57A10 ARG 10 HB3 0.02 0.04 0.15 -0.04 1.80 1.97 1a57A10 ARG 10 HG2 0.02 0.04 -0.43 -0.04 1.67 1.27 1a57A10 ARG 10 HG3 0.02 -0.03 -0.02 -0.04 1.67 1.61 1a57A10 ARG 10 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 1a57A10 ARG 10 HD3 0.02 0.04 -0.04 -0.04 3.22 3.20 1a57A10 ASN 11 H 0.05 0.32 -0.16 -0.55 8.53 8.19 1a57A10 ASN 11 HA 0.08 -0.06 0.55 -0.75 4.76 4.58 1a57A10 ASN 11 HB2 0.30 -0.01 -0.01 -0.04 2.88 3.12 1a57A10 ASN 11 HB3 0.10 0.12 0.03 -0.04 2.79 3.00 1a57A10 ASN 11 HD21 0.05 0.01 -0.07 -0.04 7.03 6.97 1a57A10 ASN 11 HD22 0.03 0.06 -0.07 -0.04 7.74 7.73 1a57A10 GLU 12 H 0.02 -0.06 0.20 -0.55 8.60 8.21 1a57A10 GLU 12 HA -0.01 0.27 0.86 -0.75 4.29 4.65 1a57A10 GLU 12 HB2 -0.03 -0.06 0.05 -0.04 2.09 2.01 1a57A10 GLU 12 HB3 -0.07 0.07 -0.02 -0.04 1.99 1.93 1a57A10 GLU 12 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 1a57A10 GLU 12 HG3 0.01 0.14 0.07 -0.04 2.34 2.51 1a57A10 ASN 13 H -0.12 -0.04 0.18 -0.55 8.53 8.01 1a57A10 ASN 13 HA -0.48 0.29 0.80 -0.75 4.76 4.62 1a57A10 ASN 13 HB2 -0.12 0.08 0.11 -0.04 2.88 2.92 1a57A10 ASN 13 HB3 -0.13 0.04 -0.01 -0.04 2.79 2.65 1a57A10 ASN 13 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.89 1a57A10 ASN 13 HD22 -0.04 0.09 -0.15 -0.04 7.74 7.60 1a57A10 TYR 14 H -0.11 -0.13 -0.16 -0.55 8.29 7.34 1a57A10 TYR 14 HA 0.00 -0.03 0.30 -0.75 4.56 4.07 1a57A10 TYR 14 HB2 0.00 0.16 -0.01 -0.04 3.06 3.17 1a57A10 TYR 14 HB3 0.01 0.20 0.08 -0.04 2.98 3.23 1a57A10 TYR 14 HD2 0.01 -0.05 -0.18 -0.04 7.15 6.89 1a57A10 TYR 14 HE2 0.00 0.03 -0.14 -0.04 6.85 6.70 1a57A10 SER 15 H 0.05 -0.11 -0.03 -0.55 8.46 7.82 1a57A10 SER 15 HA 0.02 0.26 0.57 -0.75 4.49 4.58 1a57A10 SER 15 HB2 -0.00 0.06 0.04 -0.04 3.95 4.00 1a57A10 SER 15 HB3 -0.00 -0.11 0.03 -0.04 3.93 3.81 1a57A10 GLY 16 H -0.01 0.27 0.14 -0.55 8.43 8.28 1a57A10 GLY 16 HA2 -0.04 0.01 0.24 -0.51 4.01 3.72 1a57A10 GLY 16 HA3 -0.04 0.07 0.77 -0.51 4.01 4.29 1a57A10 ALA 17 H -0.19 0.05 0.01 -0.55 8.40 7.72 1a57A10 ALA 17 HA -0.17 0.23 0.87 -0.75 4.34 4.51 1a57A10 ALA 17 HB3 -0.68 -0.01 0.04 -0.04 1.41 0.72 1a57A10 HIS 18 H -0.39 -0.04 -0.17 -0.55 8.41 7.26 1a57A10 HIS 18 HA 0.01 0.20 0.50 -0.75 4.63 4.59 1a57A10 HIS 18 HB2 -0.02 -0.04 0.08 -0.04 3.26 3.24 1a57A10 HIS 18 HB3 -0.00 0.11 0.03 -0.04 3.20 3.29 1a57A10 HIS 18 HD2 -0.02 0.23 -0.03 -0.04 6.97 7.10 1a57A10 HIS 18 HE1 0.00 -0.02 -0.08 -0.04 7.75 7.61 1a57A10 ASP 19 H 0.34 0.21 0.07 -0.55 8.40 8.47 1a57A10 ASP 19 HA -0.01 0.18 0.93 -0.75 4.63 4.97 1a57A10 ASP 19 HB2 -0.02 -0.04 0.02 -0.04 2.71 2.62 1a57A10 ASP 19 HB3 -0.07 0.11 -0.03 -0.04 2.70 2.66 1a57A10 ASN 20 H 0.01 0.09 0.08 -0.55 8.53 8.16 1a57A10 ASN 20 HA 0.02 -0.00 0.36 -0.75 4.76 4.38 1a57A10 ASN 20 HB2 0.01 -0.03 0.10 -0.04 2.88 2.92 1a57A10 ASN 20 HB3 -0.01 0.16 0.08 -0.04 2.79 2.98 1a57A10 ASN 20 HD21 -0.02 -0.06 0.11 -0.04 7.03 7.02 1a57A10 ASN 20 HD22 0.01 0.02 0.07 -0.04 7.74 7.80 1a57A10 LEU 21 H -0.05 -0.03 0.14 -0.55 8.37 7.88 1a57A10 LEU 21 HA -0.06 0.22 0.63 -0.75 4.35 4.39 1a57A10 LEU 21 HB2 -0.23 -0.08 0.13 -0.04 1.64 1.42 1a57A10 LEU 21 HB3 -0.12 0.27 0.20 -0.04 1.64 1.95 1a57A10 LEU 21 HG -0.09 -0.09 0.10 -0.04 1.64 1.52 1a57A10 LEU 21 HD13 -0.29 -0.02 -0.08 -0.04 0.93 0.50 1a57A10 LEU 21 HD23 -0.24 0.00 0.02 -0.04 0.89 0.62 1a57A10 LYS 22 H -0.11 0.35 0.22 -0.55 8.42 8.32 1a57A10 LYS 22 HA -0.04 -0.03 0.40 -0.75 4.32 3.90 1a57A10 LYS 22 HB2 0.01 0.19 0.05 -0.04 1.87 2.08 1a57A10 LYS 22 HB3 -0.02 0.07 0.08 -0.04 1.79 1.88 1a57A10 LYS 22 HG2 -0.04 -0.06 -0.56 -0.04 1.46 0.76 1a57A10 LYS 22 HG3 -0.03 -0.07 -0.19 -0.04 1.46 1.14 1a57A10 LYS 22 HD2 -0.03 0.04 -0.17 -0.04 1.69 1.50 1a57A10 LYS 22 HD3 -0.03 -0.05 -0.14 -0.04 1.68 1.41 1a57A10 LYS 22 HE2 -0.01 -0.09 -0.11 -0.04 2.99 2.73 1a57A10 LYS 22 HE3 0.00 0.11 -0.07 -0.04 2.99 3.00 1a57A10 LEU 23 H 0.09 0.68 0.35 -0.55 8.37 8.94 1a57A10 LEU 23 HA -0.02 0.34 1.09 -0.75 4.35 5.01 1a57A10 LEU 23 HB2 -0.13 0.03 0.08 -0.04 1.64 1.58 1a57A10 LEU 23 HB3 -0.25 -0.15 0.17 -0.04 1.64 1.37 1a57A10 LEU 23 HG -0.12 0.13 -0.11 -0.04 1.64 1.50 1a57A10 LEU 23 HD13 -0.19 -0.01 -0.09 -0.04 0.93 0.60 1a57A10 LEU 23 HD23 -0.13 -0.07 -0.20 -0.04 0.89 0.44 1a57A10 THR 24 H 0.14 -0.03 0.07 -0.55 8.28 7.91 1a57A10 THR 24 HA 0.35 0.19 0.59 -0.75 4.39 4.76 1a57A10 THR 24 HB 0.05 -0.14 0.01 -0.04 4.32 4.20 1a57A10 THR 24 HG23 0.04 0.02 -0.13 -0.04 1.22 1.11 1a57A10 ILE 25 H 0.05 0.11 0.05 -0.55 8.25 7.91 1a57A10 ILE 25 HA -0.02 0.07 0.40 -0.75 4.18 3.87 1a57A10 ILE 25 HB 0.40 0.06 0.07 -0.04 1.89 2.37 1a57A10 ILE 25 HG12 -0.07 0.00 -0.04 -0.04 1.49 1.35 1a57A10 ILE 25 HG13 0.01 -0.37 -0.23 -0.04 1.21 0.58 1a57A10 ILE 25 HG23 -0.27 -0.03 -0.06 -0.04 0.93 0.53 1a57A10 ILE 25 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 1a57A10 THR 26 H 0.07 0.02 -0.09 -0.55 8.28 7.73 1a57A10 THR 26 HA 0.19 0.34 0.25 -0.75 4.39 4.42 1a57A10 THR 26 HB 0.08 0.04 -0.05 -0.04 4.32 4.35 1a57A10 THR 26 HG23 0.04 -0.07 -0.48 -0.04 1.22 0.67 1a57A10 GLN 27 H 0.24 0.15 0.10 -0.55 8.47 8.41 1a57A10 GLN 27 HA 0.09 0.15 0.53 -0.75 4.36 4.38 1a57A10 GLN 27 HB2 0.11 -0.14 -0.27 -0.04 2.15 1.80 1a57A10 GLN 27 HB3 0.24 -0.04 -0.09 -0.04 2.02 2.09 1a57A10 GLN 27 HG2 0.11 0.06 -0.03 -0.04 2.40 2.50 1a57A10 GLN 27 HG3 0.28 0.01 0.11 -0.04 2.39 2.76 1a57A10 GLN 27 HE21 0.23 0.37 0.19 -0.04 6.97 7.72 1a57A10 GLN 27 HE22 0.13 0.02 0.04 -0.04 7.69 7.84 1a57A10 GLU 28 H 0.03 0.29 0.30 -0.55 8.60 8.67 1a57A10 GLU 28 HA 0.03 0.29 0.58 -0.75 4.29 4.43 1a57A10 GLU 28 HB2 0.01 0.08 0.19 -0.04 2.09 2.32 1a57A10 GLU 28 HB3 0.00 -0.02 0.21 -0.04 1.99 2.14 1a57A10 GLU 28 HG2 0.01 -0.20 0.07 -0.04 2.34 2.17 1a57A10 GLU 28 HG3 0.01 0.06 -0.19 -0.04 2.34 2.18 1a57A10 GLY 29 H 0.05 -0.05 -0.53 -0.55 8.43 7.35 1a57A10 GLY 29 HA2 0.04 0.15 0.29 -0.51 4.01 3.97 1a57A10 GLY 29 HA3 0.03 0.11 0.43 -0.51 4.01 4.06 1a57A10 ASN 30 H 0.04 -0.11 0.09 -0.55 8.53 8.00 1a57A10 ASN 30 HA 0.06 0.15 0.43 -0.75 4.76 4.64 1a57A10 ASN 30 HB2 0.05 -0.03 -0.17 -0.04 2.88 2.69 1a57A10 ASN 30 HB3 0.04 0.15 0.02 -0.04 2.79 2.97 1a57A10 ASN 30 HD21 0.03 -0.01 -0.17 -0.04 7.03 6.83 1a57A10 ASN 30 HD22 0.02 0.03 -0.09 -0.04 7.74 7.66 1a57A10 LYS 31 H 0.02 -0.02 0.17 -0.55 8.42 8.04 1a57A10 LYS 31 HA -0.03 0.34 0.74 -0.75 4.32 4.60 1a57A10 LYS 31 HB2 -0.02 -0.02 0.20 -0.04 1.87 1.98 1a57A10 LYS 31 HB3 -0.08 -0.03 0.01 -0.04 1.79 1.64 1a57A10 LYS 31 HG2 -0.05 0.36 0.18 -0.04 1.46 1.91 1a57A10 LYS 31 HG3 -0.01 0.00 0.05 -0.04 1.46 1.46 1a57A10 LYS 31 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 1a57A10 LYS 31 HD3 -0.07 -0.09 -0.01 -0.04 1.68 1.47 1a57A10 LYS 31 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1a57A10 LYS 31 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.98 1a57A10 PHE 32 H -0.22 0.22 0.01 -0.55 8.34 7.80 1a57A10 PHE 32 HA -0.10 0.06 0.92 -0.75 4.62 4.74 1a57A10 PHE 32 HB2 -0.02 0.07 -0.09 -0.04 3.15 3.06 1a57A10 PHE 32 HB3 0.03 0.01 0.08 -0.04 3.06 3.13 1a57A10 PHE 32 HD2 0.22 -0.02 0.01 -0.04 7.28 7.45 1a57A10 PHE 32 HE2 -0.12 0.01 -0.06 -0.04 7.38 7.17 1a57A10 PHE 32 HZ -0.47 -0.00 -0.09 -0.04 7.32 6.71 1a57A10 THR 33 H -0.34 0.20 0.01 -0.55 8.28 7.60 1a57A10 THR 33 HA -0.55 0.44 1.08 -0.75 4.39 4.61 1a57A10 THR 33 HB -0.23 -0.01 -0.07 -0.04 4.32 3.96 1a57A10 THR 33 HG23 -0.16 0.02 -0.25 -0.04 1.22 0.79 1a57A10 VAL 34 H -0.31 0.36 0.24 -0.55 8.24 7.98 1a57A10 VAL 34 HA -0.32 0.07 0.70 -0.75 4.13 3.82 1a57A10 VAL 34 HB -0.17 0.05 0.16 -0.04 2.12 2.13 1a57A10 VAL 34 HG13 -0.10 0.02 -0.17 -0.04 0.97 0.67 1a57A10 VAL 34 HG23 -0.25 0.03 -0.09 -0.04 0.95 0.60 1a57A10 LYS 35 H -0.10 0.07 0.10 -0.55 8.42 7.93 1a57A10 LYS 35 HA -0.08 0.19 0.64 -0.75 4.32 4.32 1a57A10 LYS 35 HB2 -0.03 -0.04 -0.02 -0.04 1.87 1.74 1a57A10 LYS 35 HB3 -0.00 -0.26 0.20 -0.04 1.79 1.69 1a57A10 LYS 35 HG2 -0.01 0.16 -0.37 -0.04 1.46 1.20 1a57A10 LYS 35 HG3 -0.04 0.02 -0.07 -0.04 1.46 1.32 1a57A10 LYS 35 HD2 -0.01 -0.11 -0.15 -0.04 1.69 1.38 1a57A10 LYS 35 HD3 -0.01 0.10 -0.20 -0.04 1.68 1.53 1a57A10 LYS 35 HE2 -0.03 0.04 -0.13 -0.04 2.99 2.83 1a57A10 LYS 35 HE3 -0.04 0.02 -0.17 -0.04 2.99 2.76 1a57A10 GLU 36 H -0.09 0.51 -0.09 -0.55 8.60 8.39 1a57A10 GLU 36 HA -0.05 0.04 0.35 -0.75 4.29 3.87 1a57A10 GLU 36 HB2 -0.08 0.02 0.17 -0.04 2.09 2.16 1a57A10 GLU 36 HB3 -0.04 0.00 0.16 -0.04 1.99 2.07 1a57A10 GLU 36 HG2 -0.09 -0.06 -0.13 -0.04 2.34 2.03 1a57A10 GLU 36 HG3 -0.13 -0.07 -0.01 -0.04 2.34 2.09 1a57A10 SER 37 H -0.06 0.44 -0.47 -0.55 8.46 7.82 1a57A10 SER 37 HA -0.03 0.01 0.68 -0.75 4.49 4.39 1a57A10 SER 37 HB2 -0.05 -0.10 0.04 -0.04 3.95 3.80 1a57A10 SER 37 HB3 -0.05 0.10 0.20 -0.04 3.93 4.14 1a57A10 SER 38 H -0.01 0.32 0.24 -0.55 8.46 8.46 1a57A10 SER 38 HA -0.02 -0.04 0.56 -0.75 4.49 4.24 1a57A10 SER 38 HB2 -0.01 -0.04 0.09 -0.04 3.95 3.95 1a57A10 SER 38 HB3 0.02 -0.06 0.02 -0.04 3.93 3.87 1a57A10 ASN 39 H 0.04 0.08 0.03 -0.55 8.53 8.12 1a57A10 ASN 39 HA 0.15 0.01 0.27 -0.75 4.76 4.43 1a57A10 ASN 39 HB2 -0.23 0.06 -0.47 -0.04 2.88 2.20 1a57A10 ASN 39 HB3 -0.50 -0.05 0.19 -0.04 2.79 2.39 1a57A10 ASN 39 HD21 0.00 -0.11 0.12 -0.04 7.03 6.99 1a57A10 ASN 39 HD22 -0.02 0.03 0.03 -0.04 7.74 7.73 1a57A10 PHE 40 H -0.09 0.08 0.11 -0.55 8.34 7.89 1a57A10 PHE 40 HA -0.06 0.01 0.39 -0.75 4.62 4.20 1a57A10 PHE 40 HB2 -0.07 0.29 -0.09 -0.04 3.15 3.23 1a57A10 PHE 40 HB3 -0.07 -0.06 0.11 -0.04 3.06 3.00 1a57A10 PHE 40 HD2 -0.04 0.05 0.02 -0.04 7.28 7.28 1a57A10 PHE 40 HE2 -0.04 0.00 -0.01 -0.04 7.38 7.29 1a57A10 PHE 40 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.21 1a57A10 ARG 41 H 0.07 0.29 0.35 -0.55 8.46 8.62 1a57A10 ARG 41 HA -0.26 0.08 0.43 -0.75 4.34 3.84 1a57A10 ARG 41 HB2 -0.06 -0.02 -0.19 -0.04 1.90 1.59 1a57A10 ARG 41 HB3 -0.09 -0.08 0.11 -0.04 1.80 1.70 1a57A10 ARG 41 HG2 -0.07 0.03 -0.11 -0.04 1.67 1.48 1a57A10 ARG 41 HG3 -0.08 0.26 -0.48 -0.04 1.67 1.33 1a57A10 ARG 41 HD2 -0.01 -0.11 -0.19 -0.04 3.22 2.88 1a57A10 ARG 41 HD3 -0.08 0.02 -0.14 -0.04 3.22 2.98 1a57A10 ASN 42 H -0.08 0.19 0.04 -0.55 8.53 8.14 1a57A10 ASN 42 HA -0.05 0.16 0.96 -0.75 4.76 5.07 1a57A10 ASN 42 HB2 -0.05 0.02 0.00 -0.04 2.88 2.80 1a57A10 ASN 42 HB3 -0.06 0.07 0.00 -0.04 2.79 2.75 1a57A10 ASN 42 HD21 -0.05 0.01 0.04 -0.04 7.03 6.99 1a57A10 ASN 42 HD22 -0.05 -0.01 0.03 -0.04 7.74 7.66 1a57A10 ILE 43 H -0.03 0.37 0.04 -0.55 8.25 8.07 1a57A10 ILE 43 HA -0.05 0.16 0.88 -0.75 4.18 4.41 1a57A10 ILE 43 HB -0.05 0.02 -0.12 -0.04 1.89 1.70 1a57A10 ILE 43 HG12 -0.01 0.05 -0.18 -0.04 1.49 1.31 1a57A10 ILE 43 HG13 -0.04 0.22 -0.12 -0.04 1.21 1.23 1a57A10 ILE 43 HG23 -0.00 -0.03 -0.31 -0.04 0.93 0.54 1a57A10 ILE 43 HD13 -0.06 -0.01 0.02 -0.04 0.88 0.79 1a57A10 ASP 44 H -0.06 0.15 0.14 -0.55 8.40 8.09 1a57A10 ASP 44 HA -0.08 0.22 0.97 -0.75 4.63 4.99 1a57A10 ASP 44 HB2 -0.09 -0.04 -0.17 -0.04 2.71 2.37 1a57A10 ASP 44 HB3 -0.12 -0.02 -0.04 -0.04 2.70 2.47 1a57A10 VAL 45 H -0.08 0.24 0.20 -0.55 8.24 8.06 1a57A10 VAL 45 HA 0.11 0.18 0.99 -0.75 4.13 4.65 1a57A10 VAL 45 HB 0.29 0.05 0.06 -0.04 2.12 2.48 1a57A10 VAL 45 HG13 -0.21 0.01 -0.12 -0.04 0.97 0.62 1a57A10 VAL 45 HG23 -0.03 -0.00 0.15 -0.04 0.95 1.03 1a57A10 VAL 46 H 0.12 0.21 0.08 -0.55 8.24 8.09 1a57A10 VAL 46 HA -0.51 0.09 0.83 -0.75 4.13 3.79 1a57A10 VAL 46 HB -0.11 -0.04 -0.11 -0.04 2.12 1.82 1a57A10 VAL 46 HG13 0.07 0.02 -0.11 -0.04 0.97 0.91 1a57A10 VAL 46 HG23 -0.14 0.03 -0.06 -0.04 0.95 0.73 1a57A10 PHE 47 H -0.69 0.09 0.06 -0.55 8.34 7.25 1a57A10 PHE 47 HA -0.16 0.16 0.43 -0.75 4.62 4.31 1a57A10 PHE 47 HB2 -0.27 -0.05 0.17 -0.04 3.15 2.96 1a57A10 PHE 47 HB3 -0.92 0.23 -0.01 -0.04 3.06 2.32 1a57A10 PHE 47 HD2 0.01 -0.05 -0.29 -0.04 7.28 6.91 1a57A10 PHE 47 HE2 0.26 -0.03 0.03 -0.04 7.38 7.60 1a57A10 PHE 47 HZ 0.33 -0.08 0.05 -0.04 7.32 7.57 1a57A10 GLU 48 H 0.38 0.13 0.02 -0.55 8.60 8.59 1a57A10 GLU 48 HA 0.09 0.21 0.64 -0.75 4.29 4.48 1a57A10 GLU 48 HB2 0.06 -0.07 -0.56 -0.04 2.09 1.48 1a57A10 GLU 48 HB3 0.07 0.07 0.07 -0.04 1.99 2.16 1a57A10 GLU 48 HG2 0.04 -0.03 -0.06 -0.04 2.34 2.25 1a57A10 GLU 48 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 1a57A10 LEU 49 H 0.44 0.00 0.16 -0.55 8.37 8.43 1a57A10 LEU 49 HA 0.21 0.06 0.53 -0.75 4.35 4.40 1a57A10 LEU 49 HB2 0.10 0.08 0.02 -0.04 1.64 1.80 1a57A10 LEU 49 HB3 0.05 0.09 0.14 -0.04 1.64 1.89 1a57A10 LEU 49 HG -0.01 -0.05 -0.02 -0.04 1.64 1.52 1a57A10 LEU 49 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 1a57A10 LEU 49 HD23 -0.03 0.02 0.02 -0.04 0.89 0.86 1a57A10 GLY 50 H 0.05 0.41 0.25 -0.55 8.43 8.59 1a57A10 GLY 50 HA2 -0.04 -0.10 0.27 -0.51 4.01 3.63 1a57A10 GLY 50 HA3 -0.00 0.21 0.73 -0.51 4.01 4.44 1a57A10 VAL 51 H -0.01 -0.04 -0.05 -0.55 8.24 7.59 1a57A10 VAL 51 HA 0.01 0.10 0.60 -0.75 4.13 4.09 1a57A10 VAL 51 HB 0.09 -0.34 -0.11 -0.04 2.12 1.72 1a57A10 VAL 51 HG13 0.04 0.08 -0.08 -0.04 0.97 0.97 1a57A10 VAL 51 HG23 0.05 0.07 -0.40 -0.04 0.95 0.63 1a57A10 ASP 52 H 0.00 0.15 0.12 -0.55 8.40 8.13 1a57A10 ASP 52 HA 0.06 0.19 0.97 -0.75 4.63 5.11 1a57A10 ASP 52 HB2 -0.12 0.05 0.14 -0.04 2.71 2.73 1a57A10 ASP 52 HB3 -0.08 -0.03 0.10 -0.04 2.70 2.66 1a57A10 PHE 53 H -0.22 0.65 0.41 -0.55 8.34 8.62 1a57A10 PHE 53 HA -0.11 0.08 0.49 -0.75 4.62 4.34 1a57A10 PHE 53 HB2 -0.38 -0.03 -0.05 -0.04 3.15 2.66 1a57A10 PHE 53 HB3 -0.13 0.21 -0.27 -0.04 3.06 2.83 1a57A10 PHE 53 HD2 -0.13 0.03 -0.17 -0.04 7.28 6.97 1a57A10 PHE 53 HE2 0.17 -0.09 -0.13 -0.04 7.38 7.28 1a57A10 PHE 53 HZ 0.75 -0.01 -0.07 -0.04 7.32 7.96 1a57A10 ALA 54 H -0.01 0.24 0.07 -0.55 8.40 8.15 1a57A10 ALA 54 HA -0.11 0.05 1.00 -0.75 4.34 4.53 1a57A10 ALA 54 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 1a57A10 TYR 55 H 0.18 0.18 -0.06 -0.55 8.29 8.04 1a57A10 TYR 55 HA 0.15 0.20 0.89 -0.75 4.56 5.04 1a57A10 TYR 55 HB2 0.53 0.02 0.04 -0.04 3.06 3.60 1a57A10 TYR 55 HB3 0.20 0.02 -0.09 -0.04 2.98 3.07 1a57A10 TYR 55 HD2 0.16 0.04 0.03 -0.04 7.15 7.35 1a57A10 TYR 55 HE2 0.04 0.03 -0.05 -0.04 6.85 6.83 1a57A10 SER 56 H 0.20 0.21 0.07 -0.55 8.46 8.40 1a57A10 SER 56 HA 0.07 0.17 0.64 -0.75 4.49 4.61 1a57A10 SER 56 HB2 0.05 -0.02 -0.05 -0.04 3.95 3.89 1a57A10 SER 56 HB3 0.06 0.00 0.17 -0.04 3.93 4.12 1a57A10 LEU 57 H 0.06 0.39 0.11 -0.55 8.37 8.38 1a57A10 LEU 57 HA -0.05 0.14 0.43 -0.75 4.35 4.11 1a57A10 LEU 57 HB2 0.00 0.02 0.07 -0.04 1.64 1.68 1a57A10 LEU 57 HB3 -0.04 -0.08 0.13 -0.04 1.64 1.61 1a57A10 LEU 57 HG 0.02 0.01 -0.02 -0.04 1.64 1.61 1a57A10 LEU 57 HD13 0.26 0.02 -0.04 -0.04 0.93 1.13 1a57A10 LEU 57 HD23 0.03 -0.00 0.07 -0.04 0.89 0.95 1a57A10 ALA 58 H -0.13 0.10 0.11 -0.55 8.40 7.93 1a57A10 ALA 58 HA -0.27 0.08 0.30 -0.75 4.34 3.70 1a57A10 ALA 58 HB3 -0.40 -0.03 0.03 -0.04 1.41 0.98 1a57A10 ASP 59 H -0.20 0.11 0.14 -0.55 8.40 7.90 1a57A10 ASP 59 HA -0.08 0.24 0.72 -0.75 4.63 4.75 1a57A10 ASP 59 HB2 -0.07 0.01 -0.00 -0.04 2.71 2.60 1a57A10 ASP 59 HB3 -0.05 0.05 0.13 -0.04 2.70 2.79 1a57A10 GLY 60 H -0.11 -0.09 -0.13 -0.55 8.43 7.56 1a57A10 GLY 60 HA2 -0.03 0.13 0.15 -0.51 4.01 3.74 1a57A10 GLY 60 HA3 -0.03 0.07 0.48 -0.51 4.01 4.02 1a57A10 THR 61 H -0.07 0.89 -0.01 -0.55 8.28 8.54 1a57A10 THR 61 HA -0.04 0.11 0.75 -0.75 4.39 4.46 1a57A10 THR 61 HB -0.13 -0.05 -0.32 -0.04 4.32 3.77 1a57A10 THR 61 HG23 -0.03 0.00 -0.28 -0.04 1.22 0.88 1a57A10 GLU 62 H 0.01 0.14 0.15 -0.55 8.60 8.35 1a57A10 GLU 62 HA 0.05 0.33 0.87 -0.75 4.29 4.80 1a57A10 GLU 62 HB2 0.02 0.06 0.11 -0.04 2.09 2.24 1a57A10 GLU 62 HB3 0.02 -0.17 0.26 -0.04 1.99 2.06 1a57A10 GLU 62 HG2 0.02 -0.07 -0.03 -0.04 2.34 2.22 1a57A10 GLU 62 HG3 0.05 0.08 -0.18 -0.04 2.34 2.25 1a57A10 LEU 63 H 0.10 0.57 0.18 -0.55 8.37 8.68 1a57A10 LEU 63 HA 0.12 0.08 0.88 -0.75 4.35 4.68 1a57A10 LEU 63 HB2 0.07 0.05 -0.02 -0.04 1.64 1.70 1a57A10 LEU 63 HB3 0.15 0.03 0.18 -0.04 1.64 1.97 1a57A10 LEU 63 HG 0.13 -0.14 -0.09 -0.04 1.64 1.50 1a57A10 LEU 63 HD13 0.02 0.02 -0.34 -0.04 0.93 0.59 1a57A10 LEU 63 HD23 -0.15 0.03 -0.07 -0.04 0.89 0.66 1a57A10 THR 64 H 0.02 0.18 -0.12 -0.55 8.28 7.81 1a57A10 THR 64 HA -0.23 0.09 0.68 -0.75 4.39 4.19 1a57A10 THR 64 HB -0.07 -0.06 0.18 -0.04 4.32 4.33 1a57A10 THR 64 HG23 -0.15 0.02 -0.08 -0.04 1.22 0.97 1a57A10 GLY 65 H -1.20 0.60 0.55 -0.55 8.43 7.84 1a57A10 GLY 65 HA2 -0.43 0.15 0.85 -0.51 4.01 4.08 1a57A10 GLY 65 HA3 -0.20 0.07 0.60 -0.51 4.01 3.97 1a57A10 THR 66 H -1.20 0.26 0.28 -0.55 8.28 7.07 1a57A10 THR 66 HA -0.06 0.31 0.57 -0.75 4.39 4.45 1a57A10 THR 66 HB -0.29 0.13 0.04 -0.04 4.32 4.15 1a57A10 THR 66 HG23 -0.66 -0.02 -0.04 -0.04 1.22 0.47 1a57A10 TRP 67 H -0.34 0.25 0.17 -0.55 7.97 7.51 1a57A10 TRP 67 HA -0.19 0.21 0.90 -0.75 4.62 4.78 1a57A10 TRP 67 HB2 -0.56 0.01 0.15 -0.04 3.23 2.79 1a57A10 TRP 67 HB3 -0.08 0.04 0.03 -0.04 3.23 3.17 1a57A10 TRP 67 HD1 -1.27 0.07 -0.07 -0.04 7.22 5.90 1a57A10 TRP 67 HE1 0.19 0.10 -0.02 -0.04 10.20 10.43 1a57A10 TRP 67 HE3 -0.12 -0.08 -0.25 -0.04 7.59 7.10 1a57A10 TRP 67 HZ2 -3.42 0.13 -0.42 -0.04 7.44 3.68 1a57A10 TRP 67 HZ3 -0.14 0.47 -0.00 -0.04 7.13 7.43 1a57A10 TRP 67 HH2 -0.47 -0.28 -0.22 -0.04 7.19 6.18 1a57A10 THR 68 H -0.07 0.41 0.10 -0.55 8.28 8.17 1a57A10 THR 68 HA -0.02 0.08 0.74 -0.75 4.39 4.43 1a57A10 THR 68 HB -0.05 0.09 0.17 -0.04 4.32 4.48 1a57A10 THR 68 HG23 -0.13 -0.01 -0.07 -0.04 1.22 0.97 1a57A10 MET 69 H -0.00 -0.02 -0.46 -0.55 8.47 7.44 1a57A10 MET 69 HA -0.21 0.12 0.27 -0.75 4.52 3.94 1a57A10 MET 69 HB2 -0.25 -0.07 0.02 -0.04 2.15 1.81 1a57A10 MET 69 HB3 -0.22 0.09 0.12 -0.04 2.03 1.98 1a57A10 MET 69 HG2 -0.81 0.07 -0.00 -0.04 2.63 1.85 1a57A10 MET 69 HG3 -1.66 -0.09 -0.00 -0.04 2.56 0.77 1a57A10 MET 69 HE3 -0.59 0.07 -0.03 -0.04 2.10 1.51 1a57A10 GLU 70 H -0.06 0.02 -0.14 -0.55 8.60 7.88 1a57A10 GLU 70 HA -0.04 0.29 0.89 -0.75 4.29 4.68 1a57A10 GLU 70 HB2 -0.03 0.06 0.03 -0.04 2.09 2.11 1a57A10 GLU 70 HB3 -0.01 -0.12 0.16 -0.04 1.99 1.98 1a57A10 GLU 70 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1a57A10 GLU 70 HG3 -0.00 -0.01 -0.17 -0.04 2.34 2.11 1a57A10 GLY 71 H -0.03 0.38 0.16 -0.55 8.43 8.40 1a57A10 GLY 71 HA2 0.02 0.10 0.36 -0.51 4.01 3.98 1a57A10 GLY 71 HA3 0.02 0.01 0.44 -0.51 4.01 3.98 1a57A10 ASN 72 H 0.05 0.17 0.24 -0.55 8.53 8.46 1a57A10 ASN 72 HA 0.23 0.18 0.84 -0.75 4.76 5.25 1a57A10 ASN 72 HB2 0.10 0.02 0.15 -0.04 2.88 3.10 1a57A10 ASN 72 HB3 0.18 -0.03 0.17 -0.04 2.79 3.06 1a57A10 ASN 72 HD21 0.08 -0.01 0.00 -0.04 7.03 7.06 1a57A10 ASN 72 HD22 0.08 0.05 -0.06 -0.04 7.74 7.78 1a57A10 LYS 73 H -0.00 0.20 -0.33 -0.55 8.42 7.73 1a57A10 LYS 73 HA 0.09 0.15 1.01 -0.75 4.32 4.82 1a57A10 LYS 73 HB2 0.02 -0.07 0.10 -0.04 1.87 1.87 1a57A10 LYS 73 HB3 0.04 -0.01 0.25 -0.04 1.79 2.02 1a57A10 LYS 73 HG2 0.05 0.13 -0.13 -0.04 1.46 1.46 1a57A10 LYS 73 HG3 0.03 0.08 -0.08 -0.04 1.46 1.45 1a57A10 LYS 73 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1a57A10 LYS 73 HD3 0.02 -0.07 0.04 -0.04 1.68 1.63 1a57A10 LYS 73 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.95 1a57A10 LYS 73 HE3 0.04 0.05 -0.02 -0.04 2.99 3.02 1a57A10 LEU 74 H 0.08 0.65 0.22 -0.55 8.37 8.78 1a57A10 LEU 74 HA 0.12 0.08 0.72 -0.75 4.35 4.51 1a57A10 LEU 74 HB2 0.10 -0.08 -0.24 -0.04 1.64 1.39 1a57A10 LEU 74 HB3 0.12 0.13 0.17 -0.04 1.64 2.02 1a57A10 LEU 74 HG -0.11 0.25 -0.09 -0.04 1.64 1.64 1a57A10 LEU 74 HD13 0.15 -0.02 -0.12 -0.04 0.93 0.90 1a57A10 LEU 74 HD23 0.08 -0.02 -0.00 -0.04 0.89 0.91 1a57A10 VAL 75 H 0.07 0.10 -0.05 -0.55 8.24 7.82 1a57A10 VAL 75 HA 0.06 0.12 0.83 -0.75 4.13 4.38 1a57A10 VAL 75 HB -0.02 -0.03 0.19 -0.04 2.12 2.22 1a57A10 VAL 75 HG13 -0.04 0.02 0.00 -0.04 0.97 0.91 1a57A10 VAL 75 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 1a57A10 GLY 76 H -0.03 0.47 0.38 -0.55 8.43 8.71 1a57A10 GLY 76 HA2 -0.71 0.07 0.49 -0.51 4.01 3.35 1a57A10 GLY 76 HA3 -2.10 0.16 0.51 -0.51 4.01 2.06 1a57A10 LYS 77 H -1.97 0.26 0.33 -0.55 8.42 6.49 1a57A10 LYS 77 HA -0.09 0.08 0.93 -0.75 4.32 4.49 1a57A10 LYS 77 HB2 -0.16 0.06 0.07 -0.04 1.87 1.80 1a57A10 LYS 77 HB3 -0.39 -0.02 -0.24 -0.04 1.79 1.09 1a57A10 LYS 77 HG2 -0.20 0.16 -0.60 -0.04 1.46 0.79 1a57A10 LYS 77 HG3 -0.07 -0.01 -0.14 -0.04 1.46 1.21 1a57A10 LYS 77 HD2 -0.13 0.02 -0.16 -0.04 1.69 1.38 1a57A10 LYS 77 HD3 -0.12 0.01 -0.10 -0.04 1.68 1.44 1a57A10 LYS 77 HE2 -0.25 0.00 -0.11 -0.04 2.99 2.58 1a57A10 LYS 77 HE3 -0.35 -0.06 -0.13 -0.04 2.99 2.41 1a57A10 PHE 78 H 0.16 0.22 0.21 -0.55 8.34 8.37 1a57A10 PHE 78 HA 0.09 0.47 0.42 -0.75 4.62 4.84 1a57A10 PHE 78 HB2 0.20 0.06 -0.21 -0.04 3.15 3.15 1a57A10 PHE 78 HB3 0.16 -0.05 0.02 -0.04 3.06 3.15 1a57A10 PHE 78 HD2 0.25 0.25 0.01 -0.04 7.28 7.75 1a57A10 PHE 78 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.31 1a57A10 PHE 78 HZ -1.13 -0.03 -0.04 -0.04 7.32 6.08 1a57A10 LYS 79 H 0.18 0.19 0.06 -0.55 8.42 8.29 1a57A10 LYS 79 HA 0.08 -0.17 0.73 -0.75 4.32 4.21 1a57A10 LYS 79 HB2 0.05 0.12 -0.76 -0.04 1.87 1.23 1a57A10 LYS 79 HB3 0.02 0.07 -0.03 -0.04 1.79 1.81 1a57A10 LYS 79 HG2 0.05 -0.00 0.09 -0.04 1.46 1.56 1a57A10 LYS 79 HG3 0.02 0.12 -0.10 -0.04 1.46 1.45 1a57A10 LYS 79 HD2 0.02 0.00 -0.50 -0.04 1.69 1.17 1a57A10 LYS 79 HD3 0.03 -0.15 -0.50 -0.04 1.68 1.02 1a57A10 LYS 79 HE2 0.03 -0.21 -0.06 -0.04 2.99 2.71 1a57A10 LYS 79 HE3 0.03 0.13 -0.20 -0.04 2.99 2.91 1a57A10 ARG 80 H 0.02 0.02 0.18 -0.55 8.46 8.13 1a57A10 ARG 80 HA 0.02 0.47 1.01 -0.75 4.34 5.09 1a57A10 ARG 80 HB2 -0.01 0.00 0.24 -0.04 1.90 2.09 1a57A10 ARG 80 HB3 0.00 -0.00 0.15 -0.04 1.80 1.91 1a57A10 ARG 80 HG2 0.02 0.09 0.03 -0.04 1.67 1.76 1a57A10 ARG 80 HG3 0.01 -0.04 -0.02 -0.04 1.67 1.58 1a57A10 ARG 80 HD2 -0.01 0.04 0.00 -0.04 3.22 3.21 1a57A10 ARG 80 HD3 0.01 0.02 0.02 -0.04 3.22 3.22 1a57A10 VAL 81 H 0.02 0.41 0.37 -0.55 8.24 8.49 1a57A10 VAL 81 HA 0.01 0.07 0.40 -0.75 4.13 3.86 1a57A10 VAL 81 HB 0.00 0.03 0.18 -0.04 2.12 2.29 1a57A10 VAL 81 HG13 0.01 0.03 -0.08 -0.04 0.97 0.89 1a57A10 VAL 81 HG23 0.00 0.03 0.04 -0.04 0.95 0.97 1a57A10 ASP 82 H 0.01 -0.04 -0.35 -0.55 8.40 7.47 1a57A10 ASP 82 HA 0.01 0.13 0.38 -0.75 4.63 4.39 1a57A10 ASP 82 HB2 0.01 -0.04 0.12 -0.04 2.71 2.75 1a57A10 ASP 82 HB3 0.01 -0.05 0.01 -0.04 2.70 2.62 1a57A10 ASN 83 H 0.01 0.26 -0.12 -0.55 8.53 8.14 1a57A10 ASN 83 HA 0.02 0.28 0.91 -0.75 4.76 5.22 1a57A10 ASN 83 HB2 0.01 -0.07 -0.04 -0.04 2.88 2.74 1a57A10 ASN 83 HB3 0.03 0.08 0.05 -0.04 2.79 2.92 1a57A10 ASN 83 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 1a57A10 ASN 83 HD22 0.01 0.02 -0.07 -0.04 7.74 7.66 1a57A10 GLY 84 H 0.02 0.27 0.09 -0.55 8.43 8.27 1a57A10 GLY 84 HA2 0.03 -0.03 0.29 -0.51 4.01 3.79 1a57A10 GLY 84 HA3 0.04 0.21 0.64 -0.51 4.01 4.39 1a57A10 LYS 85 H 0.03 0.09 0.07 -0.55 8.42 8.06 1a57A10 LYS 85 HA 0.06 0.19 0.35 -0.75 4.32 4.16 1a57A10 LYS 85 HB2 -0.03 0.06 0.09 -0.04 1.87 1.95 1a57A10 LYS 85 HB3 -0.01 -0.20 0.35 -0.04 1.79 1.90 1a57A10 LYS 85 HG2 -0.11 -0.05 -0.05 -0.04 1.46 1.21 1a57A10 LYS 85 HG3 -0.14 0.01 -0.54 -0.04 1.46 0.75 1a57A10 LYS 85 HD2 -0.96 0.14 -0.17 -0.04 1.69 0.66 1a57A10 LYS 85 HD3 -0.22 0.04 -0.03 -0.04 1.68 1.43 1a57A10 LYS 85 HE2 -0.41 0.05 -0.05 -0.04 2.99 2.54 1a57A10 LYS 85 HE3 -0.18 -0.05 -0.06 -0.04 2.99 2.66 1a57A10 GLU 86 H 0.03 -0.27 0.16 -0.55 8.60 7.98 1a57A10 GLU 86 HA 0.09 0.11 0.70 -0.75 4.29 4.44 1a57A10 GLU 86 HB2 0.20 0.08 0.47 -0.04 2.09 2.80 1a57A10 GLU 86 HB3 0.12 0.03 0.20 -0.04 1.99 2.30 1a57A10 GLU 86 HG2 0.07 -0.13 -0.38 -0.04 2.34 1.86 1a57A10 GLU 86 HG3 0.09 0.10 -0.13 -0.04 2.34 2.36 1a57A10 LEU 87 H 0.17 0.52 -0.01 -0.55 8.37 8.50 1a57A10 LEU 87 HA 0.19 0.26 0.50 -0.75 4.35 4.54 1a57A10 LEU 87 HB2 0.17 0.06 0.03 -0.04 1.64 1.85 1a57A10 LEU 87 HB3 -0.05 0.02 -0.21 -0.04 1.64 1.36 1a57A10 LEU 87 HG 0.26 -0.02 -0.09 -0.04 1.64 1.75 1a57A10 LEU 87 HD13 0.03 0.02 -0.07 -0.04 0.93 0.87 1a57A10 LEU 87 HD23 0.08 -0.04 -0.26 -0.04 0.89 0.62 1a57A10 ILE 88 H 0.20 0.28 0.06 -0.55 8.25 8.25 1a57A10 ILE 88 HA 0.35 -0.15 0.58 -0.75 4.18 4.20 1a57A10 ILE 88 HB 0.14 0.11 0.26 -0.04 1.89 2.36 1a57A10 ILE 88 HG12 0.04 -0.15 0.25 -0.04 1.49 1.59 1a57A10 ILE 88 HG13 0.11 0.03 0.23 -0.04 1.21 1.53 1a57A10 ILE 88 HG23 0.09 0.02 0.10 -0.04 0.93 1.09 1a57A10 ILE 88 HD13 0.01 0.01 0.06 -0.04 0.88 0.92 1a57A10 ALA 89 H 0.49 0.13 0.10 -0.55 8.40 8.57 1a57A10 ALA 89 HA 0.06 0.22 0.53 -0.75 4.34 4.39 1a57A10 ALA 89 HB3 0.01 0.01 0.00 -0.04 1.41 1.39 1a57A10 VAL 90 H 0.08 0.55 0.19 -0.55 8.24 8.51 1a57A10 VAL 90 HA 0.13 0.25 0.82 -0.75 4.13 4.58 1a57A10 VAL 90 HB 0.06 -0.01 0.21 -0.04 2.12 2.34 1a57A10 VAL 90 HG13 0.04 0.00 -0.17 -0.04 0.97 0.80 1a57A10 VAL 90 HG23 0.06 0.01 0.02 -0.04 0.95 1.00 1a57A10 ARG 91 H 0.10 0.22 0.13 -0.55 8.46 8.36 1a57A10 ARG 91 HA 0.04 0.17 0.46 -0.75 4.34 4.26 1a57A10 ARG 91 HB2 0.02 -0.10 -0.63 -0.04 1.90 1.16 1a57A10 ARG 91 HB3 0.06 -0.00 -0.13 -0.04 1.80 1.68 1a57A10 ARG 91 HG2 -0.02 -0.17 -0.59 -0.04 1.67 0.84 1a57A10 ARG 91 HG3 0.00 -0.08 -0.08 -0.04 1.67 1.48 1a57A10 ARG 91 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 1a57A10 ARG 91 HD3 0.02 0.11 0.07 -0.04 3.22 3.38 1a57A10 GLU 92 H 0.05 0.17 -0.09 -0.55 8.60 8.19 1a57A10 GLU 92 HA 0.15 -0.04 0.36 -0.75 4.29 4.00 1a57A10 GLU 92 HB2 0.06 0.13 0.04 -0.04 2.09 2.29 1a57A10 GLU 92 HB3 0.06 0.01 0.30 -0.04 1.99 2.32 1a57A10 GLU 92 HG2 0.04 0.01 -0.60 -0.04 2.34 1.75 1a57A10 GLU 92 HG3 0.04 -0.06 -0.13 -0.04 2.34 2.14 1a57A10 ILE 93 H 0.22 0.12 -0.07 -0.55 8.25 7.98 1a57A10 ILE 93 HA -0.08 -0.13 0.27 -0.75 4.18 3.48 1a57A10 ILE 93 HB -0.47 -0.06 0.02 -0.04 1.89 1.35 1a57A10 ILE 93 HG12 0.06 0.03 -0.05 -0.04 1.49 1.48 1a57A10 ILE 93 HG13 0.06 0.16 -0.27 -0.04 1.21 1.11 1a57A10 ILE 93 HG23 0.17 0.05 0.06 -0.04 0.93 1.17 1a57A10 ILE 93 HD13 -0.01 -0.02 -0.49 -0.04 0.88 0.33 1a57A10 SER 94 H -0.01 0.02 0.09 -0.55 8.46 8.02 1a57A10 SER 94 HA 0.03 0.17 0.64 -0.75 4.49 4.58 1a57A10 SER 94 HB2 0.02 0.02 0.14 -0.04 3.95 4.08 1a57A10 SER 94 HB3 0.01 0.04 0.19 -0.04 3.93 4.13 1a57A10 GLY 95 H 0.05 0.58 0.05 -0.55 8.43 8.57 1a57A10 GLY 95 HA2 0.05 0.06 0.30 -0.51 4.01 3.90 1a57A10 GLY 95 HA3 0.05 0.10 0.83 -0.51 4.01 4.48 1a57A10 ASN 96 H 0.09 0.25 -0.03 -0.55 8.53 8.29 1a57A10 ASN 96 HA 0.22 0.15 0.63 -0.75 4.76 5.01 1a57A10 ASN 96 HB2 0.04 0.02 0.08 -0.04 2.88 2.98 1a57A10 ASN 96 HB3 -0.02 0.01 0.15 -0.04 2.79 2.90 1a57A10 ASN 96 HD21 0.02 -0.04 0.05 -0.04 7.03 7.02 1a57A10 ASN 96 HD22 0.03 0.05 -0.05 -0.04 7.74 7.73 1a57A10 GLU 97 H 0.17 0.13 -0.63 -0.55 8.60 7.73 1a57A10 GLU 97 HA 0.43 -0.05 0.28 -0.75 4.29 4.20 1a57A10 GLU 97 HB2 0.13 0.28 0.19 -0.04 2.09 2.65 1a57A10 GLU 97 HB3 0.23 -0.14 0.36 -0.04 1.99 2.40 1a57A10 GLU 97 HG2 0.09 0.07 0.01 -0.04 2.34 2.46 1a57A10 GLU 97 HG3 0.11 0.07 -0.48 -0.04 2.34 2.00 1a57A10 LEU 98 H -0.40 0.13 -0.05 -0.55 8.37 7.51 1a57A10 LEU 98 HA -0.15 -0.13 0.39 -0.75 4.35 3.71 1a57A10 LEU 98 HB2 -0.81 -0.02 0.02 -0.04 1.64 0.78 1a57A10 LEU 98 HB3 -0.65 0.03 -0.03 -0.04 1.64 0.95 1a57A10 LEU 98 HG -0.10 -0.03 0.05 -0.04 1.64 1.52 1a57A10 LEU 98 HD13 -0.14 -0.03 -0.07 -0.04 0.93 0.65 1a57A10 LEU 98 HD23 -0.14 -0.02 -0.24 -0.04 0.89 0.45 1a57A10 ILE 99 H -0.07 0.07 0.18 -0.55 8.25 7.87 1a57A10 ILE 99 HA -0.07 0.22 0.61 -0.75 4.18 4.19 1a57A10 ILE 99 HB -0.03 -0.02 0.01 -0.04 1.89 1.81 1a57A10 ILE 99 HG12 -0.06 -0.01 -0.07 -0.04 1.49 1.32 1a57A10 ILE 99 HG13 -0.04 0.02 -0.34 -0.04 1.21 0.82 1a57A10 ILE 99 HG23 -0.06 -0.02 -0.10 -0.04 0.93 0.72 1a57A10 ILE 99 HD13 -0.02 0.02 0.01 -0.04 0.88 0.85 1a57A10 GLN 100 H -0.10 0.16 -0.07 -0.55 8.47 7.91 1a57A10 GLN 100 HA -0.09 0.01 0.34 -0.75 4.36 3.87 1a57A10 GLN 100 HB2 -0.29 0.03 -0.06 -0.04 2.15 1.80 1a57A10 GLN 100 HB3 -0.10 0.05 -0.02 -0.04 2.02 1.91 1a57A10 GLN 100 HG2 -0.08 0.01 -0.27 -0.04 2.40 2.02 1a57A10 GLN 100 HG3 -0.04 -0.07 -0.50 -0.04 2.39 1.74 1a57A10 GLN 100 HE21 0.01 0.03 0.06 -0.04 6.97 7.04 1a57A10 GLN 100 HE22 0.16 0.03 0.01 -0.04 7.69 7.85 1a57A10 THR 101 H -0.06 0.33 -0.00 -0.55 8.28 8.00 1a57A10 THR 101 HA -0.04 0.14 0.45 -0.75 4.39 4.19 1a57A10 THR 101 HB 0.00 -0.01 -0.06 -0.04 4.32 4.21 1a57A10 THR 101 HG23 0.03 -0.03 0.15 -0.04 1.22 1.33 1a57A10 TYR 102 H 0.11 0.64 0.33 -0.55 8.29 8.82 1a57A10 TYR 102 HA 0.13 0.20 0.48 -0.75 4.56 4.61 1a57A10 TYR 102 HB2 0.10 0.01 0.29 -0.04 3.06 3.42 1a57A10 TYR 102 HB3 0.09 -0.03 0.02 -0.04 2.98 3.02 1a57A10 TYR 102 HD2 0.06 0.11 0.06 -0.04 7.15 7.33 1a57A10 TYR 102 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.79 1a57A10 THR 103 H 0.16 0.68 0.42 -0.55 8.28 8.99 1a57A10 THR 103 HA 0.13 -0.20 0.53 -0.75 4.39 4.10 1a57A10 THR 103 HB 0.12 0.05 0.17 -0.04 4.32 4.62 1a57A10 THR 103 HG23 0.07 -0.01 -0.07 -0.04 1.22 1.18 1a57A10 TYR 104 H 0.21 0.07 0.50 -0.55 8.29 8.53 1a57A10 TYR 104 HA 0.08 0.40 1.00 -0.75 4.56 5.29 1a57A10 TYR 104 HB2 0.11 -0.01 0.02 -0.04 3.06 3.14 1a57A10 TYR 104 HB3 0.08 -0.03 0.29 -0.04 2.98 3.28 1a57A10 TYR 104 HD2 0.04 0.01 0.14 -0.04 7.15 7.29 1a57A10 TYR 104 HE2 0.02 0.07 0.07 -0.04 6.85 6.97 1a57A10 GLU 105 H 0.29 0.30 0.24 -0.55 8.60 8.88 1a57A10 GLU 105 HA 0.07 0.04 0.36 -0.75 4.29 4.01 1a57A10 GLU 105 HB2 -0.54 0.00 -0.44 -0.04 2.09 1.08 1a57A10 GLU 105 HB3 -0.15 0.01 0.16 -0.04 1.99 1.96 1a57A10 GLU 105 HG2 0.08 -0.07 0.15 -0.04 2.34 2.46 1a57A10 GLU 105 HG3 0.30 0.27 0.18 -0.04 2.34 3.04 1a57A10 GLY 106 H 0.04 -0.11 -0.74 -0.55 8.43 7.07 1a57A10 GLY 106 HA2 0.01 -0.04 0.19 -0.51 4.01 3.67 1a57A10 GLY 106 HA3 -0.01 0.23 0.80 -0.51 4.01 4.52 1a57A10 VAL 107 H -0.01 0.20 0.06 -0.55 8.24 7.94 1a57A10 VAL 107 HA -0.02 0.22 0.88 -0.75 4.13 4.45 1a57A10 VAL 107 HB -0.06 0.05 0.20 -0.04 2.12 2.27 1a57A10 VAL 107 HG13 0.01 -0.02 -0.27 -0.04 0.97 0.64 1a57A10 VAL 107 HG23 -0.11 0.00 -0.07 -0.04 0.95 0.73 1a57A10 GLU 108 H 0.06 -0.15 0.12 -0.55 8.60 8.08 1a57A10 GLU 108 HA 0.08 -0.12 0.25 -0.75 4.29 3.75 1a57A10 GLU 108 HB2 0.03 0.24 -0.25 -0.04 2.09 2.06 1a57A10 GLU 108 HB3 0.03 -0.01 0.03 -0.04 1.99 2.00 1a57A10 GLU 108 HG2 0.05 -0.03 -0.04 -0.04 2.34 2.27 1a57A10 GLU 108 HG3 0.05 -0.12 -0.10 -0.04 2.34 2.12 1a57A10 ALA 109 H 0.13 0.18 -0.15 -0.55 8.40 8.01 1a57A10 ALA 109 HA 0.06 0.14 0.80 -0.75 4.34 4.59 1a57A10 ALA 109 HB3 0.14 0.05 0.08 -0.04 1.41 1.64 1a57A10 LYS 110 H 0.03 0.23 0.08 -0.55 8.42 8.21 1a57A10 LYS 110 HA 0.02 0.26 0.92 -0.75 4.32 4.77 1a57A10 LYS 110 HB2 -0.05 0.05 -0.16 -0.04 1.87 1.67 1a57A10 LYS 110 HB3 -0.05 -0.14 -0.21 -0.04 1.79 1.36 1a57A10 LYS 110 HG2 0.02 -0.10 -0.29 -0.04 1.46 1.05 1a57A10 LYS 110 HG3 -0.00 0.10 -0.04 -0.04 1.46 1.48 1a57A10 LYS 110 HD2 -0.02 0.01 -0.09 -0.04 1.69 1.55 1a57A10 LYS 110 HD3 -0.01 -0.04 -0.09 -0.04 1.68 1.51 1a57A10 LYS 110 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 1a57A10 LYS 110 HE3 0.01 0.04 -0.10 -0.04 2.99 2.90 1a57A10 ARG 111 H -0.10 0.14 0.02 -0.55 8.46 7.97 1a57A10 ARG 111 HA -0.18 0.09 0.57 -0.75 4.34 4.06 1a57A10 ARG 111 HB2 -0.17 -0.02 0.03 -0.04 1.90 1.69 1a57A10 ARG 111 HB3 -0.43 0.05 -0.01 -0.04 1.80 1.37 1a57A10 ARG 111 HG2 -0.02 0.14 0.02 -0.04 1.67 1.77 1a57A10 ARG 111 HG3 0.11 -0.07 -0.54 -0.04 1.67 1.13 1a57A10 ARG 111 HD2 0.22 -0.03 -0.07 -0.04 3.22 3.30 1a57A10 ARG 111 HD3 0.07 0.00 -0.04 -0.04 3.22 3.22 1a57A10 ILE 112 H -0.24 0.18 0.10 -0.55 8.25 7.73 1a57A10 ILE 112 HA -0.18 0.07 0.81 -0.75 4.18 4.12 1a57A10 ILE 112 HB -0.08 -0.06 0.03 -0.04 1.89 1.73 1a57A10 ILE 112 HG12 -0.03 0.37 -0.19 -0.04 1.49 1.60 1a57A10 ILE 112 HG13 -0.03 -0.04 -0.05 -0.04 1.21 1.05 1a57A10 ILE 112 HG23 -0.09 -0.00 0.09 -0.04 0.93 0.89 1a57A10 ILE 112 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 1a57A10 PHE 113 H -0.02 0.27 0.11 -0.55 8.34 8.15 1a57A10 PHE 113 HA 0.02 0.20 0.85 -0.75 4.62 4.94 1a57A10 PHE 113 HB2 -0.00 0.08 0.14 -0.04 3.15 3.33 1a57A10 PHE 113 HB3 0.03 -0.12 0.17 -0.04 3.06 3.11 1a57A10 PHE 113 HD2 -0.01 0.03 -0.04 -0.04 7.28 7.22 1a57A10 PHE 113 HE2 0.02 0.01 -0.07 -0.04 7.38 7.30 1a57A10 PHE 113 HZ 0.04 0.01 -0.07 -0.04 7.32 7.25 1a57A10 LYS 114 H 0.28 0.12 0.12 -0.55 8.42 8.38 1a57A10 LYS 114 HA 0.22 0.02 0.41 -0.75 4.32 4.22 1a57A10 LYS 114 HB2 0.14 0.08 0.24 -0.04 1.87 2.30 1a57A10 LYS 114 HB3 0.13 0.18 -0.31 -0.04 1.79 1.75 1a57A10 LYS 114 HG2 0.10 0.28 0.15 -0.04 1.46 1.95 1a57A10 LYS 114 HG3 0.10 0.02 -0.06 -0.04 1.46 1.48 1a57A10 LYS 114 HD2 0.18 -0.16 -0.11 -0.04 1.69 1.56 1a57A10 LYS 114 HD3 0.12 -0.02 -0.32 -0.04 1.68 1.42 1a57A10 LYS 114 HE2 0.07 0.02 -0.11 -0.04 2.99 2.94 1a57A10 LYS 114 HE3 0.10 0.11 -0.07 -0.04 2.99 3.08 1a57A10 LYS 115 H 0.20 0.38 0.30 -0.55 8.42 8.74 1a57A10 LYS 115 HA 0.29 -0.09 0.96 -0.75 4.32 4.73 1a57A10 LYS 115 HB2 0.13 0.05 -0.04 -0.04 1.87 1.97 1a57A10 LYS 115 HB3 -0.14 0.12 0.06 -0.04 1.79 1.79 1a57A10 LYS 115 HG2 -0.60 -0.05 0.21 -0.04 1.46 0.98 1a57A10 LYS 115 HG3 -2.43 -0.02 -0.00 -0.04 1.46 -1.03 1a57A10 LYS 115 HD2 -0.71 0.01 -0.03 -0.04 1.69 0.92 1a57A10 LYS 115 HD3 -0.43 0.02 -0.05 -0.04 1.68 1.18 1a57A10 LYS 115 HE2 -0.81 0.09 -0.14 -0.04 2.99 2.10 1a57A10 LYS 115 HE3 -1.37 -0.09 -0.09 -0.04 2.99 1.40 1a57A10 GLU 116 H -0.09 0.28 0.27 -0.55 8.60 8.51 1a57A10 GLU 116 HA -0.05 0.21 0.15 -0.75 4.29 3.85 1a57A10 GLU 116 HB2 -0.10 -0.03 -0.39 -0.04 2.09 1.53 1a57A10 GLU 116 HB3 -0.06 0.03 0.05 -0.04 1.99 1.98 1a57A10 GLU 116 HG2 -0.09 0.00 0.03 -0.04 2.34 2.25 1a57A10 GLU 116 HG3 -0.16 0.19 0.09 -0.04 2.34 2.41