============================================================================= 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 8.261 -9.724 2.340 -99.200 -91.000 TRP 6 1.040 10.681 -4.670 4.762 -99.200 -91.000 TRP6 6 1.020 11.980 -5.437 2.996 -99.200 -91.000 TYR 14 0.840 3.081 15.247 14.798 -99.200 -91.000 HIS 18 0.900 -1.143 14.949 5.036 -99.200 -91.000 PHE 32 1.000 6.837 -12.868 6.292 -99.200 -91.000 PHE 40 1.000 -7.075 4.532 5.641 -99.200 -91.000 PHE 47 1.000 0.057 -11.588 4.432 -99.200 -91.000 PHE 53 1.000 -7.556 -12.595 4.102 -99.200 -91.000 TYR 55 0.840 -9.177 -11.226 7.270 -99.200 -91.000 TRP 67 1.040 -2.169 -9.799 -0.547 -99.200 -91.000 TRP6 67 1.020 -2.487 -9.462 -2.859 -99.200 -91.000 PHE 78 1.000 -5.663 -9.733 -0.469 -99.200 -91.000 TYR 102 0.840 -1.427 -0.599 -4.116 -99.200 -91.000 TYR 104 0.840 -8.295 1.341 -9.017 -99.200 -91.000 PHE 113 1.000 6.507 3.339 -1.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a57A20 ALA 1 HA 0.28 -0.15 0.24 -0.75 4.34 3.95 1a57A20 ALA 1 HB3 0.13 0.01 0.05 -0.04 1.41 1.57 1a57A20 PHE 2 H 0.40 0.03 0.12 -0.55 8.34 8.33 1a57A20 PHE 2 HA 0.38 0.16 0.70 -0.75 4.62 5.10 1a57A20 PHE 2 HB2 -1.28 -0.13 0.09 -0.04 3.15 1.79 1a57A20 PHE 2 HB3 -0.26 0.17 0.05 -0.04 3.06 2.97 1a57A20 PHE 2 HD2 -0.24 0.01 -0.17 -0.04 7.28 6.84 1a57A20 PHE 2 HE2 -0.23 -0.02 -0.12 -0.04 7.38 6.96 1a57A20 PHE 2 HZ -0.27 -0.08 -0.16 -0.04 7.32 6.77 1a57A20 ASP 3 H 0.35 -0.20 0.00 -0.55 8.40 8.01 1a57A20 ASP 3 HA 0.23 0.03 0.49 -0.75 4.63 4.62 1a57A20 ASP 3 HB2 0.10 0.03 0.02 -0.04 2.71 2.82 1a57A20 ASP 3 HB3 0.21 -0.08 0.07 -0.04 2.70 2.85 1a57A20 GLY 4 H 0.12 0.24 0.08 -0.55 8.43 8.32 1a57A20 GLY 4 HA2 -0.08 -0.10 0.37 -0.51 4.01 3.69 1a57A20 GLY 4 HA3 -0.22 0.17 0.56 -0.51 4.01 4.01 1a57A20 THR 5 H -0.12 0.04 0.17 -0.55 8.28 7.83 1a57A20 THR 5 HA 0.04 -0.02 0.60 -0.75 4.39 4.26 1a57A20 THR 5 HB -0.01 0.10 0.14 -0.04 4.32 4.51 1a57A20 THR 5 HG23 -0.01 -0.01 0.08 -0.04 1.22 1.25 1a57A20 TRP 6 H 0.15 0.78 0.47 -0.55 7.97 8.81 1a57A20 TRP 6 HA -0.06 -0.28 0.87 -0.75 4.62 4.39 1a57A20 TRP 6 HB2 -0.10 -0.20 0.04 -0.04 3.23 2.92 1a57A20 TRP 6 HB3 -0.10 0.19 0.17 -0.04 3.23 3.45 1a57A20 TRP 6 HD1 -0.10 -0.22 -0.22 -0.04 7.22 6.63 1a57A20 TRP 6 HE1 -0.22 0.54 0.17 -0.04 10.20 10.64 1a57A20 TRP 6 HE3 -0.12 0.03 -0.29 -0.04 7.59 7.17 1a57A20 TRP 6 HZ2 -0.45 0.08 0.02 -0.04 7.44 7.04 1a57A20 TRP 6 HZ3 -0.15 -0.15 -0.70 -0.04 7.13 6.10 1a57A20 TRP 6 HH2 -0.24 -0.05 -0.17 -0.04 7.19 6.70 1a57A20 LYS 7 H 0.12 -0.13 0.04 -0.55 8.42 7.89 1a57A20 LYS 7 HA 0.08 -0.01 0.17 -0.75 4.32 3.81 1a57A20 LYS 7 HB2 0.00 0.08 -0.04 -0.04 1.87 1.88 1a57A20 LYS 7 HB3 0.01 -0.10 0.12 -0.04 1.79 1.77 1a57A20 LYS 7 HG2 0.14 -0.22 -0.13 -0.04 1.46 1.21 1a57A20 LYS 7 HG3 0.18 -0.04 -0.36 -0.04 1.46 1.19 1a57A20 LYS 7 HD2 -0.13 0.00 0.04 -0.04 1.69 1.57 1a57A20 LYS 7 HD3 -0.00 0.15 0.05 -0.04 1.68 1.84 1a57A20 LYS 7 HE2 -0.11 -0.03 -0.12 -0.04 2.99 2.69 1a57A20 LYS 7 HE3 -0.24 -0.09 -0.06 -0.04 2.99 2.56 1a57A20 VAL 8 H 0.04 0.09 0.08 -0.55 8.24 7.90 1a57A20 VAL 8 HA 0.03 -0.03 0.32 -0.75 4.13 3.70 1a57A20 VAL 8 HB -0.02 -0.08 -0.03 -0.04 2.12 1.95 1a57A20 VAL 8 HG13 0.00 0.05 -0.16 -0.04 0.97 0.82 1a57A20 VAL 8 HG23 0.03 0.02 -0.01 -0.04 0.95 0.95 1a57A20 ASP 9 H 0.02 -0.08 0.08 -0.55 8.40 7.87 1a57A20 ASP 9 HA 0.01 0.26 0.93 -0.75 4.63 5.07 1a57A20 ASP 9 HB2 0.00 0.08 -0.12 -0.04 2.71 2.63 1a57A20 ASP 9 HB3 0.01 -0.08 0.06 -0.04 2.70 2.64 1a57A20 ARG 10 H 0.02 -0.06 0.11 -0.55 8.46 7.98 1a57A20 ARG 10 HA 0.01 0.06 0.32 -0.75 4.34 3.98 1a57A20 ARG 10 HB2 0.02 0.10 0.03 -0.04 1.90 2.00 1a57A20 ARG 10 HB3 0.02 0.01 0.11 -0.04 1.80 1.90 1a57A20 ARG 10 HG2 0.03 -0.21 -0.01 -0.04 1.67 1.43 1a57A20 ARG 10 HG3 0.03 0.08 0.03 -0.04 1.67 1.77 1a57A20 ARG 10 HD2 0.03 0.01 0.04 -0.04 3.22 3.25 1a57A20 ARG 10 HD3 0.04 -0.03 0.01 -0.04 3.22 3.20 1a57A20 ASN 11 H 0.01 0.07 0.22 -0.55 8.53 8.28 1a57A20 ASN 11 HA 0.03 0.08 0.56 -0.75 4.76 4.68 1a57A20 ASN 11 HB2 0.01 -0.01 0.18 -0.04 2.88 3.02 1a57A20 ASN 11 HB3 0.02 -0.10 0.13 -0.04 2.79 2.80 1a57A20 ASN 11 HD21 0.00 0.02 0.05 -0.04 7.03 7.07 1a57A20 ASN 11 HD22 0.00 -0.06 0.08 -0.04 7.74 7.72 1a57A20 GLU 12 H 0.05 0.15 0.18 -0.55 8.60 8.43 1a57A20 GLU 12 HA 0.03 0.19 0.58 -0.75 4.29 4.33 1a57A20 GLU 12 HB2 0.04 0.06 0.07 -0.04 2.09 2.22 1a57A20 GLU 12 HB3 0.03 0.02 -0.10 -0.04 1.99 1.90 1a57A20 GLU 12 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 1a57A20 GLU 12 HG3 0.02 0.00 -0.02 -0.04 2.34 2.31 1a57A20 ASN 13 H 0.04 0.03 -0.60 -0.55 8.53 7.46 1a57A20 ASN 13 HA 0.05 -0.03 0.25 -0.75 4.76 4.28 1a57A20 ASN 13 HB2 0.03 -0.04 -0.15 -0.04 2.88 2.68 1a57A20 ASN 13 HB3 0.04 0.26 0.16 -0.04 2.79 3.21 1a57A20 ASN 13 HD21 0.03 -0.04 0.04 -0.04 7.03 7.01 1a57A20 ASN 13 HD22 0.02 -0.02 0.04 -0.04 7.74 7.74 1a57A20 TYR 14 H 0.12 -0.16 -0.24 -0.55 8.29 7.46 1a57A20 TYR 14 HA -0.01 -0.05 0.30 -0.75 4.56 4.05 1a57A20 TYR 14 HB2 -0.01 -0.03 -0.30 -0.04 3.06 2.68 1a57A20 TYR 14 HB3 -0.01 0.21 0.22 -0.04 2.98 3.36 1a57A20 TYR 14 HD2 -0.01 0.01 0.03 -0.04 7.15 7.13 1a57A20 TYR 14 HE2 -0.02 0.05 0.01 -0.04 6.85 6.85 1a57A20 SER 15 H -0.04 0.08 0.07 -0.55 8.46 8.02 1a57A20 SER 15 HA -0.11 0.31 0.84 -0.75 4.49 4.77 1a57A20 SER 15 HB2 -0.02 0.06 0.08 -0.04 3.95 4.03 1a57A20 SER 15 HB3 0.00 -0.03 -0.07 -0.04 3.93 3.79 1a57A20 GLY 16 H -0.94 0.06 -0.02 -0.55 8.43 6.99 1a57A20 GLY 16 HA2 -0.59 0.07 0.35 -0.51 4.01 3.33 1a57A20 GLY 16 HA3 -0.37 0.22 0.88 -0.51 4.01 4.24 1a57A20 ALA 17 H -0.39 0.22 -0.03 -0.55 8.40 7.65 1a57A20 ALA 17 HA -0.04 0.14 0.45 -0.75 4.34 4.14 1a57A20 ALA 17 HB3 -0.09 0.02 -0.11 -0.04 1.41 1.19 1a57A20 HIS 18 H -0.05 0.13 -0.03 -0.55 8.41 7.91 1a57A20 HIS 18 HA -0.04 0.17 0.84 -0.75 4.63 4.85 1a57A20 HIS 18 HB2 -0.03 0.05 0.03 -0.04 3.26 3.27 1a57A20 HIS 18 HB3 -0.02 -0.01 0.05 -0.04 3.20 3.18 1a57A20 HIS 18 HD2 -0.03 0.03 -0.00 -0.04 6.97 6.93 1a57A20 HIS 18 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.65 1a57A20 ASP 19 H 0.06 0.12 0.08 -0.55 8.40 8.11 1a57A20 ASP 19 HA 0.03 0.00 0.31 -0.75 4.63 4.22 1a57A20 ASP 19 HB2 0.06 0.13 -0.11 -0.04 2.71 2.74 1a57A20 ASP 19 HB3 0.04 0.00 0.06 -0.04 2.70 2.76 1a57A20 ASN 20 H 0.01 0.13 -0.13 -0.55 8.53 7.99 1a57A20 ASN 20 HA 0.01 -0.01 0.39 -0.75 4.76 4.39 1a57A20 ASN 20 HB2 0.04 0.16 -0.28 -0.04 2.88 2.76 1a57A20 ASN 20 HB3 0.02 -0.07 -0.27 -0.04 2.79 2.43 1a57A20 ASN 20 HD21 0.01 -0.05 -0.21 -0.04 7.03 6.74 1a57A20 ASN 20 HD22 0.02 0.00 -0.16 -0.04 7.74 7.56 1a57A20 LEU 21 H -0.02 0.10 -0.11 -0.55 8.37 7.80 1a57A20 LEU 21 HA -0.02 0.19 0.65 -0.75 4.35 4.41 1a57A20 LEU 21 HB2 -0.12 0.01 0.16 -0.04 1.64 1.65 1a57A20 LEU 21 HB3 -0.07 0.30 0.19 -0.04 1.64 2.02 1a57A20 LEU 21 HG -0.23 0.04 -0.03 -0.04 1.64 1.38 1a57A20 LEU 21 HD13 -0.04 0.04 -0.27 -0.04 0.93 0.62 1a57A20 LEU 21 HD23 -0.10 0.03 -0.03 -0.04 0.89 0.75 1a57A20 LYS 22 H -0.10 -0.05 0.11 -0.55 8.42 7.83 1a57A20 LYS 22 HA -0.03 -0.09 0.37 -0.75 4.32 3.82 1a57A20 LYS 22 HB2 0.03 -0.05 0.08 -0.04 1.87 1.89 1a57A20 LYS 22 HB3 0.03 0.28 0.26 -0.04 1.79 2.32 1a57A20 LYS 22 HG2 0.01 0.31 0.09 -0.04 1.46 1.82 1a57A20 LYS 22 HG3 -0.00 -0.37 -0.60 -0.04 1.46 0.45 1a57A20 LYS 22 HD2 0.01 -0.02 0.04 -0.04 1.69 1.69 1a57A20 LYS 22 HD3 0.02 -0.08 0.08 -0.04 1.68 1.65 1a57A20 LYS 22 HE2 0.01 -0.10 0.05 -0.04 2.99 2.91 1a57A20 LYS 22 HE3 0.01 0.18 0.12 -0.04 2.99 3.25 1a57A20 LEU 23 H 0.09 0.75 0.39 -0.55 8.37 9.06 1a57A20 LEU 23 HA 0.00 0.26 0.96 -0.75 4.35 4.82 1a57A20 LEU 23 HB2 -0.13 0.02 0.02 -0.04 1.64 1.52 1a57A20 LEU 23 HB3 -0.30 -0.02 0.05 -0.04 1.64 1.33 1a57A20 LEU 23 HG -0.19 0.04 -0.19 -0.04 1.64 1.26 1a57A20 LEU 23 HD13 -0.37 0.00 -0.10 -0.04 0.93 0.42 1a57A20 LEU 23 HD23 -0.09 -0.04 -0.17 -0.04 0.89 0.56 1a57A20 THR 24 H 0.13 -0.07 0.07 -0.55 8.28 7.86 1a57A20 THR 24 HA 0.38 0.24 0.69 -0.75 4.39 4.95 1a57A20 THR 24 HB 0.12 -0.11 0.04 -0.04 4.32 4.32 1a57A20 THR 24 HG23 0.10 -0.02 -0.27 -0.04 1.22 1.00 1a57A20 ILE 25 H 0.15 0.12 0.12 -0.55 8.25 8.09 1a57A20 ILE 25 HA 0.18 0.13 0.42 -0.75 4.18 4.15 1a57A20 ILE 25 HB 0.20 0.34 0.13 -0.04 1.89 2.51 1a57A20 ILE 25 HG12 0.12 0.01 -0.11 -0.04 1.49 1.46 1a57A20 ILE 25 HG13 0.09 -0.20 0.06 -0.04 1.21 1.12 1a57A20 ILE 25 HG23 -0.21 -0.06 -0.17 -0.04 0.93 0.45 1a57A20 ILE 25 HD13 -0.22 0.12 -0.20 -0.04 0.88 0.54 1a57A20 THR 26 H 0.21 0.13 -0.04 -0.55 8.28 8.04 1a57A20 THR 26 HA 0.36 0.10 0.68 -0.75 4.39 4.78 1a57A20 THR 26 HB 0.11 0.01 0.09 -0.04 4.32 4.49 1a57A20 THR 26 HG23 0.11 0.04 -0.04 -0.04 1.22 1.29 1a57A20 GLN 27 H 0.52 0.12 -0.12 -0.55 8.47 8.44 1a57A20 GLN 27 HA 0.02 0.26 0.72 -0.75 4.36 4.60 1a57A20 GLN 27 HB2 -0.26 0.19 -0.37 -0.04 2.15 1.67 1a57A20 GLN 27 HB3 -0.22 -0.16 -0.06 -0.04 2.02 1.54 1a57A20 GLN 27 HG2 0.04 -0.25 -0.10 -0.04 2.40 2.05 1a57A20 GLN 27 HG3 -0.13 -0.05 -0.18 -0.04 2.39 2.00 1a57A20 GLN 27 HE21 0.05 -0.16 -0.15 -0.04 6.97 6.67 1a57A20 GLN 27 HE22 0.02 0.10 -0.03 -0.04 7.69 7.74 1a57A20 GLU 28 H -0.31 -0.10 0.21 -0.55 8.60 7.85 1a57A20 GLU 28 HA -0.05 0.35 0.89 -0.75 4.29 4.73 1a57A20 GLU 28 HB2 -0.05 0.12 0.16 -0.04 2.09 2.28 1a57A20 GLU 28 HB3 -0.07 0.03 -0.03 -0.04 1.99 1.88 1a57A20 GLU 28 HG2 -0.16 -0.38 0.13 -0.04 2.34 1.89 1a57A20 GLU 28 HG3 -0.11 0.11 -0.10 -0.04 2.34 2.20 1a57A20 GLY 29 H -0.60 0.00 0.08 -0.55 8.43 7.36 1a57A20 GLY 29 HA2 -0.08 0.00 0.37 -0.51 4.01 3.79 1a57A20 GLY 29 HA3 -0.06 0.30 0.87 -0.51 4.01 4.61 1a57A20 ASN 30 H -0.32 -0.28 -0.24 -0.55 8.53 7.14 1a57A20 ASN 30 HA -0.14 0.24 0.82 -0.75 4.76 4.93 1a57A20 ASN 30 HB2 -0.10 -0.04 -0.06 -0.04 2.88 2.63 1a57A20 ASN 30 HB3 -0.07 0.08 0.03 -0.04 2.79 2.79 1a57A20 ASN 30 HD21 -0.05 -0.01 -0.02 -0.04 7.03 6.91 1a57A20 ASN 30 HD22 -0.04 0.04 -0.03 -0.04 7.74 7.67 1a57A20 LYS 31 H -0.32 -0.31 0.19 -0.55 8.42 7.42 1a57A20 LYS 31 HA -0.08 0.24 0.97 -0.75 4.32 4.69 1a57A20 LYS 31 HB2 -0.14 -0.09 0.19 -0.04 1.87 1.79 1a57A20 LYS 31 HB3 -0.07 0.13 0.31 -0.04 1.79 2.12 1a57A20 LYS 31 HG2 -0.10 0.01 0.04 -0.04 1.46 1.37 1a57A20 LYS 31 HG3 -0.15 -0.24 0.10 -0.04 1.46 1.14 1a57A20 LYS 31 HD2 -0.04 0.03 0.00 -0.04 1.69 1.65 1a57A20 LYS 31 HD3 -0.03 0.07 -0.00 -0.04 1.68 1.67 1a57A20 LYS 31 HE2 -0.03 0.06 -0.02 -0.04 2.99 2.96 1a57A20 LYS 31 HE3 -0.06 -0.08 -0.05 -0.04 2.99 2.76 1a57A20 PHE 32 H -0.40 0.42 0.10 -0.55 8.34 7.91 1a57A20 PHE 32 HA -0.11 -0.14 0.37 -0.75 4.62 3.98 1a57A20 PHE 32 HB2 0.05 0.00 -0.40 -0.04 3.15 2.77 1a57A20 PHE 32 HB3 0.03 0.01 -0.19 -0.04 3.06 2.86 1a57A20 PHE 32 HD2 -0.06 -0.10 -0.13 -0.04 7.28 6.94 1a57A20 PHE 32 HE2 -0.00 0.09 -0.05 -0.04 7.38 7.37 1a57A20 PHE 32 HZ 0.10 -0.04 0.09 -0.04 7.32 7.42 1a57A20 THR 33 H 0.10 0.13 0.05 -0.55 8.28 8.02 1a57A20 THR 33 HA -0.20 0.29 1.07 -0.75 4.39 4.79 1a57A20 THR 33 HB -0.01 -0.04 0.02 -0.04 4.32 4.25 1a57A20 THR 33 HG23 0.05 0.03 -0.12 -0.04 1.22 1.14 1a57A20 VAL 34 H 0.18 0.74 0.26 -0.55 8.24 8.87 1a57A20 VAL 34 HA 0.11 0.01 0.59 -0.75 4.13 4.08 1a57A20 VAL 34 HB 0.29 0.12 0.19 -0.04 2.12 2.68 1a57A20 VAL 34 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 1a57A20 VAL 34 HG23 0.22 0.00 -0.10 -0.04 0.95 1.03 1a57A20 LYS 35 H 0.04 0.02 0.17 -0.55 8.42 8.10 1a57A20 LYS 35 HA 0.06 0.25 0.65 -0.75 4.32 4.53 1a57A20 LYS 35 HB2 0.08 -0.09 0.05 -0.04 1.87 1.87 1a57A20 LYS 35 HB3 0.06 -0.25 0.15 -0.04 1.79 1.71 1a57A20 LYS 35 HG2 0.03 0.35 -0.00 -0.04 1.46 1.79 1a57A20 LYS 35 HG3 0.04 0.08 -0.02 -0.04 1.46 1.51 1a57A20 LYS 35 HD2 0.07 -0.15 -0.14 -0.04 1.69 1.42 1a57A20 LYS 35 HD3 0.05 0.11 -0.15 -0.04 1.68 1.64 1a57A20 LYS 35 HE2 0.04 0.05 -0.04 -0.04 2.99 3.00 1a57A20 LYS 35 HE3 0.04 -0.07 -0.04 -0.04 2.99 2.88 1a57A20 GLU 36 H 0.06 0.33 -0.57 -0.55 8.60 7.87 1a57A20 GLU 36 HA 0.01 0.03 0.29 -0.75 4.29 3.86 1a57A20 GLU 36 HB2 0.07 -0.12 -0.01 -0.04 2.09 1.99 1a57A20 GLU 36 HB3 0.10 0.11 0.09 -0.04 1.99 2.24 1a57A20 GLU 36 HG2 0.10 0.01 -0.12 -0.04 2.34 2.28 1a57A20 GLU 36 HG3 0.07 -0.00 -0.07 -0.04 2.34 2.29 1a57A20 SER 37 H 0.01 0.79 0.12 -0.55 8.46 8.83 1a57A20 SER 37 HA 0.05 -0.04 0.49 -0.75 4.49 4.23 1a57A20 SER 37 HB2 0.00 0.14 0.16 -0.04 3.95 4.21 1a57A20 SER 37 HB3 0.01 -0.04 0.04 -0.04 3.93 3.90 1a57A20 SER 38 H 0.05 -0.19 0.24 -0.55 8.46 8.01 1a57A20 SER 38 HA -0.07 0.35 0.83 -0.75 4.49 4.85 1a57A20 SER 38 HB2 0.11 -0.12 -0.01 -0.04 3.95 3.89 1a57A20 SER 38 HB3 -0.28 -0.11 0.11 -0.04 3.93 3.61 1a57A20 ASN 39 H -0.45 0.19 0.06 -0.55 8.53 7.78 1a57A20 ASN 39 HA -0.08 0.19 0.69 -0.75 4.76 4.81 1a57A20 ASN 39 HB2 -0.27 -0.03 0.23 -0.04 2.88 2.77 1a57A20 ASN 39 HB3 -0.07 0.10 0.19 -0.04 2.79 2.96 1a57A20 ASN 39 HD21 -0.02 0.04 -0.15 -0.04 7.03 6.85 1a57A20 ASN 39 HD22 -0.01 -0.09 -0.21 -0.04 7.74 7.40 1a57A20 PHE 40 H 0.01 0.13 -0.62 -0.55 8.34 7.30 1a57A20 PHE 40 HA 0.02 0.27 0.85 -0.75 4.62 5.01 1a57A20 PHE 40 HB2 0.02 -0.19 0.07 -0.04 3.15 3.01 1a57A20 PHE 40 HB3 0.02 0.07 -0.00 -0.04 3.06 3.11 1a57A20 PHE 40 HD2 0.02 0.06 0.02 -0.04 7.28 7.35 1a57A20 PHE 40 HE2 0.02 0.03 -0.02 -0.04 7.38 7.37 1a57A20 PHE 40 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 1a57A20 ARG 41 H 0.21 -0.15 0.17 -0.55 8.46 8.14 1a57A20 ARG 41 HA 0.07 0.22 0.52 -0.75 4.34 4.39 1a57A20 ARG 41 HB2 0.08 -0.10 -0.04 -0.04 1.90 1.79 1a57A20 ARG 41 HB3 0.05 0.09 0.18 -0.04 1.80 2.07 1a57A20 ARG 41 HG2 0.04 0.05 -0.05 -0.04 1.67 1.67 1a57A20 ARG 41 HG3 0.08 0.28 -0.23 -0.04 1.67 1.76 1a57A20 ARG 41 HD2 0.11 -0.03 -0.28 -0.04 3.22 2.98 1a57A20 ARG 41 HD3 0.07 -0.06 -0.11 -0.04 3.22 3.07 1a57A20 ASN 42 H 0.09 -0.06 0.22 -0.55 8.53 8.23 1a57A20 ASN 42 HA 0.05 -0.06 0.46 -0.75 4.76 4.46 1a57A20 ASN 42 HB2 0.04 0.11 -0.42 -0.04 2.88 2.57 1a57A20 ASN 42 HB3 0.04 0.03 0.17 -0.04 2.79 2.99 1a57A20 ASN 42 HD21 0.03 -0.02 -0.13 -0.04 7.03 6.87 1a57A20 ASN 42 HD22 0.02 0.03 -0.05 -0.04 7.74 7.70 1a57A20 ILE 43 H 0.10 -0.26 -0.48 -0.55 8.25 7.06 1a57A20 ILE 43 HA 0.06 0.02 0.23 -0.75 4.18 3.73 1a57A20 ILE 43 HB 0.10 -0.05 -0.00 -0.04 1.89 1.90 1a57A20 ILE 43 HG12 0.11 -0.01 -0.26 -0.04 1.49 1.30 1a57A20 ILE 43 HG13 0.07 0.12 -0.23 -0.04 1.21 1.12 1a57A20 ILE 43 HG23 0.18 -0.00 -0.01 -0.04 0.93 1.06 1a57A20 ILE 43 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.63 1a57A20 ASP 44 H 0.05 0.13 0.14 -0.55 8.40 8.17 1a57A20 ASP 44 HA 0.09 0.23 0.99 -0.75 4.63 5.18 1a57A20 ASP 44 HB2 0.06 -0.09 -0.09 -0.04 2.71 2.55 1a57A20 ASP 44 HB3 0.06 0.02 -0.03 -0.04 2.70 2.70 1a57A20 VAL 45 H 0.15 0.37 0.18 -0.55 8.24 8.39 1a57A20 VAL 45 HA 0.25 0.18 1.05 -0.75 4.13 4.85 1a57A20 VAL 45 HB 0.31 -0.07 0.16 -0.04 2.12 2.48 1a57A20 VAL 45 HG13 0.44 0.02 -0.04 -0.04 0.97 1.34 1a57A20 VAL 45 HG23 0.18 0.03 -0.13 -0.04 0.95 0.99 1a57A20 VAL 46 H 0.30 0.21 0.13 -0.55 8.24 8.33 1a57A20 VAL 46 HA -0.20 0.17 1.01 -0.75 4.13 4.36 1a57A20 VAL 46 HB 0.08 0.01 -0.04 -0.04 2.12 2.12 1a57A20 VAL 46 HG13 0.26 0.01 -0.13 -0.04 0.97 1.06 1a57A20 VAL 46 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.86 1a57A20 PHE 47 H -0.45 0.18 0.26 -0.55 8.34 7.78 1a57A20 PHE 47 HA 0.22 0.16 0.47 -0.75 4.62 4.72 1a57A20 PHE 47 HB2 0.06 -0.15 0.18 -0.04 3.15 3.19 1a57A20 PHE 47 HB3 0.22 0.24 0.11 -0.04 3.06 3.58 1a57A20 PHE 47 HD2 0.25 -0.03 -0.43 -0.04 7.28 7.04 1a57A20 PHE 47 HE2 0.19 -0.01 -0.09 -0.04 7.38 7.43 1a57A20 PHE 47 HZ 0.10 -0.08 -0.16 -0.04 7.32 7.14 1a57A20 GLU 48 H 0.19 0.17 0.08 -0.55 8.60 8.49 1a57A20 GLU 48 HA 0.05 0.10 0.93 -0.75 4.29 4.62 1a57A20 GLU 48 HB2 0.06 -0.06 -0.15 -0.04 2.09 1.91 1a57A20 GLU 48 HB3 0.03 0.12 0.12 -0.04 1.99 2.22 1a57A20 GLU 48 HG2 -0.01 0.02 0.03 -0.04 2.34 2.33 1a57A20 GLU 48 HG3 -0.00 -0.05 -0.00 -0.04 2.34 2.25 1a57A20 LEU 49 H 0.36 -0.01 -0.01 -0.55 8.37 8.16 1a57A20 LEU 49 HA 0.11 -0.04 0.51 -0.75 4.35 4.18 1a57A20 LEU 49 HB2 0.05 0.26 -0.35 -0.04 1.64 1.56 1a57A20 LEU 49 HB3 0.03 0.06 0.19 -0.04 1.64 1.88 1a57A20 LEU 49 HG 0.12 -0.11 0.09 -0.04 1.64 1.70 1a57A20 LEU 49 HD13 0.02 0.06 0.10 -0.04 0.93 1.08 1a57A20 LEU 49 HD23 0.04 0.03 0.05 -0.04 0.89 0.97 1a57A20 GLY 50 H -0.00 0.37 0.22 -0.55 8.43 8.48 1a57A20 GLY 50 HA2 -0.07 -0.03 0.12 -0.51 4.01 3.53 1a57A20 GLY 50 HA3 -0.04 0.13 0.44 -0.51 4.01 4.03 1a57A20 VAL 51 H -0.15 0.04 -0.22 -0.55 8.24 7.37 1a57A20 VAL 51 HA -0.18 0.24 0.69 -0.75 4.13 4.13 1a57A20 VAL 51 HB -0.08 -0.30 0.05 -0.04 2.12 1.75 1a57A20 VAL 51 HG13 -0.21 0.06 -0.09 -0.04 0.97 0.69 1a57A20 VAL 51 HG23 -0.03 0.08 -0.26 -0.04 0.95 0.70 1a57A20 ASP 52 H -0.25 0.22 0.04 -0.55 8.40 7.86 1a57A20 ASP 52 HA -0.68 0.25 0.94 -0.75 4.63 4.38 1a57A20 ASP 52 HB2 -0.27 0.06 0.01 -0.04 2.71 2.47 1a57A20 ASP 52 HB3 -0.28 -0.06 -0.04 -0.04 2.70 2.28 1a57A20 PHE 53 H -0.34 0.62 0.41 -0.55 8.34 8.48 1a57A20 PHE 53 HA -0.21 0.09 0.41 -0.75 4.62 4.16 1a57A20 PHE 53 HB2 -0.46 -0.13 0.07 -0.04 3.15 2.59 1a57A20 PHE 53 HB3 -0.31 0.23 0.00 -0.04 3.06 2.94 1a57A20 PHE 53 HD2 -0.55 -0.02 -0.09 -0.04 7.28 6.58 1a57A20 PHE 53 HE2 -0.10 0.01 0.01 -0.04 7.38 7.26 1a57A20 PHE 53 HZ 0.29 -0.02 0.01 -0.04 7.32 7.55 1a57A20 ALA 54 H -0.04 0.23 0.04 -0.55 8.40 8.08 1a57A20 ALA 54 HA -0.06 0.13 0.87 -0.75 4.34 4.53 1a57A20 ALA 54 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 1a57A20 TYR 55 H -0.12 0.33 -0.11 -0.55 8.29 7.85 1a57A20 TYR 55 HA -0.22 0.19 0.94 -0.75 4.56 4.72 1a57A20 TYR 55 HB2 -0.54 0.06 0.07 -0.04 3.06 2.61 1a57A20 TYR 55 HB3 -0.22 -0.01 -0.07 -0.04 2.98 2.63 1a57A20 TYR 55 HD2 -0.35 0.09 -0.07 -0.04 7.15 6.77 1a57A20 TYR 55 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.77 1a57A20 SER 56 H -0.04 0.27 0.06 -0.55 8.46 8.20 1a57A20 SER 56 HA -0.01 -0.03 0.67 -0.75 4.49 4.37 1a57A20 SER 56 HB2 -0.02 0.03 0.04 -0.04 3.95 3.96 1a57A20 SER 56 HB3 -0.05 0.04 0.20 -0.04 3.93 4.08 1a57A20 LEU 57 H 0.03 0.26 -0.30 -0.55 8.37 7.81 1a57A20 LEU 57 HA -0.01 0.08 0.24 -0.75 4.35 3.91 1a57A20 LEU 57 HB2 0.10 0.05 0.08 -0.04 1.64 1.83 1a57A20 LEU 57 HB3 0.03 -0.22 0.14 -0.04 1.64 1.54 1a57A20 LEU 57 HG -0.01 0.06 -0.22 -0.04 1.64 1.43 1a57A20 LEU 57 HD13 0.10 0.03 -0.12 -0.04 0.93 0.90 1a57A20 LEU 57 HD23 0.09 0.00 -0.05 -0.04 0.89 0.90 1a57A20 ALA 58 H -0.08 -0.10 -0.08 -0.55 8.40 7.60 1a57A20 ALA 58 HA -0.14 0.24 0.61 -0.75 4.34 4.30 1a57A20 ALA 58 HB3 -0.37 -0.01 0.08 -0.04 1.41 1.08 1a57A20 ASP 59 H -0.17 0.15 -0.01 -0.55 8.40 7.82 1a57A20 ASP 59 HA -0.06 0.28 0.73 -0.75 4.63 4.83 1a57A20 ASP 59 HB2 -0.06 -0.00 0.20 -0.04 2.71 2.81 1a57A20 ASP 59 HB3 -0.04 0.06 0.13 -0.04 2.70 2.82 1a57A20 GLY 60 H -0.06 0.22 -0.75 -0.55 8.43 7.30 1a57A20 GLY 60 HA2 -0.03 0.11 0.26 -0.51 4.01 3.85 1a57A20 GLY 60 HA3 -0.04 0.05 0.37 -0.51 4.01 3.88 1a57A20 THR 61 H -0.05 0.14 -0.07 -0.55 8.28 7.75 1a57A20 THR 61 HA -0.00 0.07 0.31 -0.75 4.39 4.02 1a57A20 THR 61 HB 0.04 -0.08 0.20 -0.04 4.32 4.43 1a57A20 THR 61 HG23 -0.00 0.04 0.03 -0.04 1.22 1.25 1a57A20 GLU 62 H 0.02 0.02 0.27 -0.55 8.60 8.36 1a57A20 GLU 62 HA 0.01 0.09 0.22 -0.75 4.29 3.86 1a57A20 GLU 62 HB2 -0.00 0.21 -0.44 -0.04 2.09 1.82 1a57A20 GLU 62 HB3 0.00 -0.07 0.30 -0.04 1.99 2.18 1a57A20 GLU 62 HG2 -0.01 -0.05 0.00 -0.04 2.34 2.25 1a57A20 GLU 62 HG3 -0.01 0.05 -0.02 -0.04 2.34 2.32 1a57A20 LEU 63 H 0.08 -0.08 -0.04 -0.55 8.37 7.79 1a57A20 LEU 63 HA 0.12 0.12 0.32 -0.75 4.35 4.16 1a57A20 LEU 63 HB2 0.22 -0.04 0.16 -0.04 1.64 1.94 1a57A20 LEU 63 HB3 0.54 -0.00 0.03 -0.04 1.64 2.16 1a57A20 LEU 63 HG 0.25 -0.00 -0.28 -0.04 1.64 1.57 1a57A20 LEU 63 HD13 0.09 -0.03 -0.24 -0.04 0.93 0.70 1a57A20 LEU 63 HD23 0.21 0.01 -0.06 -0.04 0.89 1.01 1a57A20 THR 64 H -0.01 0.42 0.59 -0.55 8.28 8.74 1a57A20 THR 64 HA -0.14 0.23 0.84 -0.75 4.39 4.57 1a57A20 THR 64 HB -0.07 -0.08 0.40 -0.04 4.32 4.53 1a57A20 THR 64 HG23 -0.10 0.02 0.03 -0.04 1.22 1.13 1a57A20 GLY 65 H -0.71 0.31 0.27 -0.55 8.43 7.76 1a57A20 GLY 65 HA2 -0.53 0.28 0.73 -0.51 4.01 3.98 1a57A20 GLY 65 HA3 -1.35 -0.15 0.01 -0.51 4.01 2.00 1a57A20 THR 66 H -0.93 -0.03 0.02 -0.55 8.28 6.80 1a57A20 THR 66 HA -0.76 0.29 0.41 -0.75 4.39 3.57 1a57A20 THR 66 HB -0.46 0.07 -0.40 -0.04 4.32 3.50 1a57A20 THR 66 HG23 -0.24 -0.01 -0.01 -0.04 1.22 0.91 1a57A20 TRP 67 H -0.19 0.21 0.08 -0.55 7.97 7.52 1a57A20 TRP 67 HA -0.08 0.28 0.79 -0.75 4.62 4.86 1a57A20 TRP 67 HB2 -0.88 -0.04 0.04 -0.04 3.23 2.31 1a57A20 TRP 67 HB3 -0.41 0.08 -0.12 -0.04 3.23 2.74 1a57A20 TRP 67 HD1 -0.54 0.03 -0.10 -0.04 7.22 6.57 1a57A20 TRP 67 HE1 -1.33 0.03 -0.13 -0.04 10.20 8.73 1a57A20 TRP 67 HE3 -0.06 0.25 -0.52 -0.04 7.59 7.21 1a57A20 TRP 67 HZ2 -0.55 0.13 -0.12 -0.04 7.44 6.87 1a57A20 TRP 67 HZ3 -0.01 0.00 -0.47 -0.04 7.13 6.61 1a57A20 TRP 67 HH2 -0.02 -0.24 -0.04 -0.04 7.19 6.85 1a57A20 THR 68 H 0.24 0.76 0.13 -0.55 8.28 8.86 1a57A20 THR 68 HA 0.04 -0.10 0.78 -0.75 4.39 4.35 1a57A20 THR 68 HB 0.02 0.05 -0.01 -0.04 4.32 4.34 1a57A20 THR 68 HG23 0.00 0.02 -0.10 -0.04 1.22 1.11 1a57A20 MET 69 H 0.05 0.12 0.01 -0.55 8.47 8.10 1a57A20 MET 69 HA -0.03 0.21 0.49 -0.75 4.52 4.44 1a57A20 MET 69 HB2 0.07 -0.06 0.05 -0.04 2.15 2.17 1a57A20 MET 69 HB3 0.05 0.05 0.20 -0.04 2.03 2.29 1a57A20 MET 69 HG2 -0.13 0.08 -0.05 -0.04 2.63 2.49 1a57A20 MET 69 HG3 -0.31 -0.06 -0.06 -0.04 2.56 2.09 1a57A20 MET 69 HE3 -0.21 0.00 -0.04 -0.04 2.10 1.81 1a57A20 GLU 70 H 0.01 0.53 0.29 -0.55 8.60 8.89 1a57A20 GLU 70 HA 0.02 0.17 0.76 -0.75 4.29 4.49 1a57A20 GLU 70 HB2 0.02 0.05 0.03 -0.04 2.09 2.16 1a57A20 GLU 70 HB3 0.02 -0.08 0.24 -0.04 1.99 2.12 1a57A20 GLU 70 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.27 1a57A20 GLU 70 HG3 0.02 0.03 -0.01 -0.04 2.34 2.33 1a57A20 GLY 71 H 0.03 0.42 -0.02 -0.55 8.43 8.31 1a57A20 GLY 71 HA2 0.05 0.10 0.37 -0.51 4.01 4.02 1a57A20 GLY 71 HA3 0.04 0.03 0.42 -0.51 4.01 3.98 1a57A20 ASN 72 H 0.03 0.27 0.38 -0.55 8.53 8.67 1a57A20 ASN 72 HA 0.07 0.13 0.84 -0.75 4.76 5.05 1a57A20 ASN 72 HB2 0.03 0.06 0.25 -0.04 2.88 3.18 1a57A20 ASN 72 HB3 0.05 0.02 0.04 -0.04 2.79 2.86 1a57A20 ASN 72 HD21 0.03 0.04 0.05 -0.04 7.03 7.11 1a57A20 ASN 72 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 1a57A20 LYS 73 H 0.02 0.20 -0.56 -0.55 8.42 7.53 1a57A20 LYS 73 HA -0.01 0.24 1.01 -0.75 4.32 4.80 1a57A20 LYS 73 HB2 0.01 0.14 0.08 -0.04 1.87 2.06 1a57A20 LYS 73 HB3 0.01 -0.15 0.19 -0.04 1.79 1.80 1a57A20 LYS 73 HG2 0.00 -0.08 0.08 -0.04 1.46 1.43 1a57A20 LYS 73 HG3 -0.01 0.07 0.23 -0.04 1.46 1.71 1a57A20 LYS 73 HD2 0.01 -0.11 -0.34 -0.04 1.69 1.22 1a57A20 LYS 73 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1a57A20 LYS 73 HE2 0.00 -0.07 0.04 -0.04 2.99 2.92 1a57A20 LYS 73 HE3 0.01 0.12 0.07 -0.04 2.99 3.15 1a57A20 LEU 74 H -0.06 0.66 0.33 -0.55 8.37 8.75 1a57A20 LEU 74 HA -0.06 0.20 0.81 -0.75 4.35 4.55 1a57A20 LEU 74 HB2 -0.16 -0.08 -0.28 -0.04 1.64 1.09 1a57A20 LEU 74 HB3 -0.39 0.02 0.07 -0.04 1.64 1.29 1a57A20 LEU 74 HG -0.08 0.23 -0.25 -0.04 1.64 1.50 1a57A20 LEU 74 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.66 1a57A20 LEU 74 HD23 -0.15 -0.02 -0.15 -0.04 0.89 0.53 1a57A20 VAL 75 H 0.03 0.13 0.05 -0.55 8.24 7.90 1a57A20 VAL 75 HA 0.17 -0.00 0.53 -0.75 4.13 4.07 1a57A20 VAL 75 HB 0.07 0.06 0.16 -0.04 2.12 2.37 1a57A20 VAL 75 HG13 0.08 0.02 0.06 -0.04 0.97 1.08 1a57A20 VAL 75 HG23 0.02 -0.02 0.15 -0.04 0.95 1.06 1a57A20 GLY 76 H 0.36 0.34 0.29 -0.55 8.43 8.87 1a57A20 GLY 76 HA2 0.05 0.06 0.37 -0.51 4.01 3.98 1a57A20 GLY 76 HA3 0.07 0.24 0.62 -0.51 4.01 4.43 1a57A20 LYS 77 H -0.52 0.01 0.08 -0.55 8.42 7.44 1a57A20 LYS 77 HA 0.25 -0.04 0.54 -0.75 4.32 4.32 1a57A20 LYS 77 HB2 0.11 0.18 0.25 -0.04 1.87 2.37 1a57A20 LYS 77 HB3 -0.02 -0.02 -0.30 -0.04 1.79 1.41 1a57A20 LYS 77 HG2 0.02 0.03 -0.42 -0.04 1.46 1.04 1a57A20 LYS 77 HG3 0.09 -0.04 -0.06 -0.04 1.46 1.42 1a57A20 LYS 77 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 1a57A20 LYS 77 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 1a57A20 LYS 77 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1a57A20 LYS 77 HE3 0.06 -0.06 -0.04 -0.04 2.99 2.90 1a57A20 PHE 78 H 0.37 0.17 0.03 -0.55 8.34 8.36 1a57A20 PHE 78 HA -0.10 0.43 0.54 -0.75 4.62 4.74 1a57A20 PHE 78 HB2 0.17 0.10 -0.15 -0.04 3.15 3.24 1a57A20 PHE 78 HB3 0.01 -0.08 -0.29 -0.04 3.06 2.66 1a57A20 PHE 78 HD2 -0.69 -0.10 -0.29 -0.04 7.28 6.16 1a57A20 PHE 78 HE2 -1.18 0.01 -0.32 -0.04 7.38 5.86 1a57A20 PHE 78 HZ -1.14 -0.11 -0.12 -0.04 7.32 5.90 1a57A20 LYS 79 H 0.08 0.26 0.18 -0.55 8.42 8.39 1a57A20 LYS 79 HA 0.06 0.18 0.84 -0.75 4.32 4.65 1a57A20 LYS 79 HB2 0.05 0.06 -0.28 -0.04 1.87 1.65 1a57A20 LYS 79 HB3 0.02 0.08 0.01 -0.04 1.79 1.86 1a57A20 LYS 79 HG2 0.01 -0.09 -0.33 -0.04 1.46 1.01 1a57A20 LYS 79 HG3 0.04 -0.00 -0.41 -0.04 1.46 1.05 1a57A20 LYS 79 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 1a57A20 LYS 79 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 1a57A20 LYS 79 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 1a57A20 LYS 79 HE3 0.01 0.06 -0.02 -0.04 2.99 2.99 1a57A20 ARG 80 H -0.02 0.86 0.19 -0.55 8.46 8.94 1a57A20 ARG 80 HA 0.01 0.53 0.80 -0.75 4.34 4.94 1a57A20 ARG 80 HB2 -0.03 -0.22 0.24 -0.04 1.90 1.85 1a57A20 ARG 80 HB3 -0.00 0.05 0.15 -0.04 1.80 1.96 1a57A20 ARG 80 HG2 0.01 -0.05 -0.10 -0.04 1.67 1.49 1a57A20 ARG 80 HG3 -0.09 0.07 -0.01 -0.04 1.67 1.61 1a57A20 ARG 80 HD2 0.01 -0.13 -0.00 -0.04 3.22 3.06 1a57A20 ARG 80 HD3 0.02 0.06 -0.06 -0.04 3.22 3.19 1a57A20 VAL 81 H 0.01 0.09 -0.63 -0.55 8.24 7.16 1a57A20 VAL 81 HA 0.01 0.02 0.31 -0.75 4.13 3.72 1a57A20 VAL 81 HB 0.01 0.04 0.03 -0.04 2.12 2.15 1a57A20 VAL 81 HG13 -0.00 0.03 -0.05 -0.04 0.97 0.91 1a57A20 VAL 81 HG23 -0.00 0.02 -0.15 -0.04 0.95 0.78 1a57A20 ASP 82 H -0.00 0.17 -0.14 -0.55 8.40 7.88 1a57A20 ASP 82 HA 0.00 0.04 0.36 -0.75 4.63 4.28 1a57A20 ASP 82 HB2 -0.00 -0.01 0.08 -0.04 2.71 2.74 1a57A20 ASP 82 HB3 -0.00 0.04 0.01 -0.04 2.70 2.70 1a57A20 ASN 83 H -0.00 0.34 -0.40 -0.55 8.53 7.92 1a57A20 ASN 83 HA 0.02 0.15 0.38 -0.75 4.76 4.55 1a57A20 ASN 83 HB2 0.01 0.05 0.15 -0.04 2.88 3.05 1a57A20 ASN 83 HB3 0.00 -0.07 -0.69 -0.04 2.79 1.99 1a57A20 ASN 83 HD21 -0.01 -0.03 -0.15 -0.04 7.03 6.80 1a57A20 ASN 83 HD22 -0.01 -0.06 -0.19 -0.04 7.74 7.44 1a57A20 GLY 84 H -0.02 0.04 -0.09 -0.55 8.43 7.81 1a57A20 GLY 84 HA2 -0.04 0.23 0.76 -0.51 4.01 4.45 1a57A20 GLY 84 HA3 -0.10 -0.04 0.27 -0.51 4.01 3.62 1a57A20 LYS 85 H -0.06 -0.23 -0.21 -0.55 8.42 7.36 1a57A20 LYS 85 HA -0.00 0.04 0.18 -0.75 4.32 3.78 1a57A20 LYS 85 HB2 0.08 0.11 -0.39 -0.04 1.87 1.63 1a57A20 LYS 85 HB3 0.11 0.19 0.36 -0.04 1.79 2.41 1a57A20 LYS 85 HG2 0.15 -0.04 0.17 -0.04 1.46 1.70 1a57A20 LYS 85 HG3 0.06 -0.06 0.18 -0.04 1.46 1.59 1a57A20 LYS 85 HD2 0.05 -0.00 0.02 -0.04 1.69 1.71 1a57A20 LYS 85 HD3 0.06 0.07 -0.09 -0.04 1.68 1.68 1a57A20 LYS 85 HE2 0.06 0.06 -0.02 -0.04 2.99 3.04 1a57A20 LYS 85 HE3 0.11 0.01 0.00 -0.04 2.99 3.08 1a57A20 GLU 86 H 0.09 0.13 0.21 -0.55 8.60 8.48 1a57A20 GLU 86 HA 0.05 0.04 0.67 -0.75 4.29 4.30 1a57A20 GLU 86 HB2 0.16 0.20 0.14 -0.04 2.09 2.54 1a57A20 GLU 86 HB3 0.12 0.02 0.13 -0.04 1.99 2.22 1a57A20 GLU 86 HG2 0.08 -0.03 0.15 -0.04 2.34 2.50 1a57A20 GLU 86 HG3 0.15 -0.17 0.28 -0.04 2.34 2.56 1a57A20 LEU 87 H 0.13 0.66 0.34 -0.55 8.37 8.96 1a57A20 LEU 87 HA 0.19 0.06 0.61 -0.75 4.35 4.46 1a57A20 LEU 87 HB2 0.07 -0.07 -0.00 -0.04 1.64 1.59 1a57A20 LEU 87 HB3 0.22 0.03 0.13 -0.04 1.64 1.98 1a57A20 LEU 87 HG -0.21 0.09 0.04 -0.04 1.64 1.53 1a57A20 LEU 87 HD13 -0.30 0.04 -0.29 -0.04 0.93 0.35 1a57A20 LEU 87 HD23 -0.14 -0.00 -0.03 -0.04 0.89 0.68 1a57A20 ILE 88 H 0.23 0.08 -0.12 -0.55 8.25 7.89 1a57A20 ILE 88 HA 0.55 -0.11 0.45 -0.75 4.18 4.32 1a57A20 ILE 88 HB 0.19 -0.12 0.10 -0.04 1.89 2.03 1a57A20 ILE 88 HG12 0.23 -0.11 0.14 -0.04 1.49 1.71 1a57A20 ILE 88 HG13 0.19 -0.10 0.10 -0.04 1.21 1.36 1a57A20 ILE 88 HG23 0.21 0.05 0.12 -0.04 0.93 1.27 1a57A20 ILE 88 HD13 0.13 0.10 0.10 -0.04 0.88 1.17 1a57A20 ALA 89 H 0.18 0.13 -0.05 -0.55 8.40 8.11 1a57A20 ALA 89 HA -0.50 0.27 0.48 -0.75 4.34 3.84 1a57A20 ALA 89 HB3 -1.40 0.02 -0.05 -0.04 1.41 -0.06 1a57A20 VAL 90 H -0.07 0.08 -0.08 -0.55 8.24 7.62 1a57A20 VAL 90 HA -0.04 -0.02 0.42 -0.75 4.13 3.74 1a57A20 VAL 90 HB -0.01 0.04 -0.05 -0.04 2.12 2.06 1a57A20 VAL 90 HG13 -0.02 -0.00 -0.18 -0.04 0.97 0.72 1a57A20 VAL 90 HG23 0.04 0.01 0.02 -0.04 0.95 0.98 1a57A20 ARG 91 H -0.12 0.06 0.20 -0.55 8.46 8.05 1a57A20 ARG 91 HA -0.12 0.09 0.79 -0.75 4.34 4.35 1a57A20 ARG 91 HB2 -0.27 -0.11 -0.27 -0.04 1.90 1.21 1a57A20 ARG 91 HB3 -0.33 0.28 -0.11 -0.04 1.80 1.60 1a57A20 ARG 91 HG2 -0.14 0.04 -0.48 -0.04 1.67 1.05 1a57A20 ARG 91 HG3 -0.18 -0.26 -0.04 -0.04 1.67 1.14 1a57A20 ARG 91 HD2 -0.22 0.03 -0.19 -0.04 3.22 2.80 1a57A20 ARG 91 HD3 -0.23 0.00 -0.19 -0.04 3.22 2.76 1a57A20 GLU 92 H -0.09 0.11 0.14 -0.55 8.60 8.22 1a57A20 GLU 92 HA -0.04 0.08 0.50 -0.75 4.29 4.07 1a57A20 GLU 92 HB2 -0.02 0.09 -0.09 -0.04 2.09 2.03 1a57A20 GLU 92 HB3 -0.02 0.23 0.20 -0.04 1.99 2.37 1a57A20 GLU 92 HG2 -0.04 -0.02 -0.68 -0.04 2.34 1.56 1a57A20 GLU 92 HG3 -0.05 -0.09 -0.15 -0.04 2.34 2.01 1a57A20 ILE 93 H 0.00 0.19 -0.03 -0.55 8.25 7.86 1a57A20 ILE 93 HA -0.08 -0.08 0.49 -0.75 4.18 3.75 1a57A20 ILE 93 HB 0.05 0.09 0.00 -0.04 1.89 2.00 1a57A20 ILE 93 HG12 0.06 -0.10 -0.07 -0.04 1.49 1.34 1a57A20 ILE 93 HG13 0.19 0.15 -0.08 -0.04 1.21 1.43 1a57A20 ILE 93 HG23 -0.01 -0.03 -0.26 -0.04 0.93 0.59 1a57A20 ILE 93 HD13 -0.46 -0.02 -0.18 -0.04 0.88 0.19 1a57A20 SER 94 H -0.02 0.52 0.47 -0.55 8.46 8.88 1a57A20 SER 94 HA 0.00 0.13 0.55 -0.75 4.49 4.42 1a57A20 SER 94 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.97 1a57A20 SER 94 HB3 0.01 -0.00 0.17 -0.04 3.93 4.06 1a57A20 GLY 95 H 0.04 0.15 0.01 -0.55 8.43 8.09 1a57A20 GLY 95 HA2 0.05 0.07 0.39 -0.51 4.01 4.01 1a57A20 GLY 95 HA3 0.03 0.09 0.38 -0.51 4.01 4.00 1a57A20 ASN 96 H 0.10 0.17 0.03 -0.55 8.53 8.29 1a57A20 ASN 96 HA 0.15 0.09 0.27 -0.75 4.76 4.52 1a57A20 ASN 96 HB2 0.02 0.00 -0.34 -0.04 2.88 2.53 1a57A20 ASN 96 HB3 0.02 0.06 0.33 -0.04 2.79 3.16 1a57A20 ASN 96 HD21 -0.05 0.00 0.07 -0.04 7.03 7.01 1a57A20 ASN 96 HD22 -0.11 0.01 0.03 -0.04 7.74 7.63 1a57A20 GLU 97 H 0.15 0.02 -0.05 -0.55 8.60 8.17 1a57A20 GLU 97 HA 0.41 0.08 0.30 -0.75 4.29 4.32 1a57A20 GLU 97 HB2 0.09 0.21 0.04 -0.04 2.09 2.40 1a57A20 GLU 97 HB3 0.19 -0.12 0.28 -0.04 1.99 2.30 1a57A20 GLU 97 HG2 0.07 0.05 -0.05 -0.04 2.34 2.37 1a57A20 GLU 97 HG3 0.09 0.17 -0.72 -0.04 2.34 1.83 1a57A20 LEU 98 H -0.11 0.26 0.01 -0.55 8.37 7.98 1a57A20 LEU 98 HA -0.17 -0.02 0.54 -0.75 4.35 3.95 1a57A20 LEU 98 HB2 -0.84 0.05 -0.10 -0.04 1.64 0.71 1a57A20 LEU 98 HB3 -0.44 0.10 -0.06 -0.04 1.64 1.20 1a57A20 LEU 98 HG -0.25 -0.11 -0.20 -0.04 1.64 1.04 1a57A20 LEU 98 HD13 -0.58 0.02 -0.17 -0.04 0.93 0.17 1a57A20 LEU 98 HD23 -0.24 0.01 -0.40 -0.04 0.89 0.21 1a57A20 ILE 99 H -0.09 0.17 0.10 -0.55 8.25 7.89 1a57A20 ILE 99 HA -0.04 0.05 0.42 -0.75 4.18 3.85 1a57A20 ILE 99 HB -0.07 -0.09 0.18 -0.04 1.89 1.86 1a57A20 ILE 99 HG12 -0.04 0.01 -0.01 -0.04 1.49 1.41 1a57A20 ILE 99 HG13 -0.04 -0.02 0.05 -0.04 1.21 1.15 1a57A20 ILE 99 HG23 -0.05 0.04 -0.32 -0.04 0.93 0.56 1a57A20 ILE 99 HD13 -0.03 0.02 -0.02 -0.04 0.88 0.81 1a57A20 GLN 100 H -0.12 -0.07 -0.02 -0.55 8.47 7.72 1a57A20 GLN 100 HA -0.24 -0.03 0.21 -0.75 4.36 3.54 1a57A20 GLN 100 HB2 -0.06 0.01 -0.52 -0.04 2.15 1.55 1a57A20 GLN 100 HB3 -0.01 0.18 0.20 -0.04 2.02 2.34 1a57A20 GLN 100 HG2 -0.34 -0.02 -0.13 -0.04 2.40 1.87 1a57A20 GLN 100 HG3 -0.21 -0.04 -0.16 -0.04 2.39 1.94 1a57A20 GLN 100 HE21 0.07 0.06 -0.07 -0.04 6.97 6.99 1a57A20 GLN 100 HE22 0.10 0.00 -0.06 -0.04 7.69 7.69 1a57A20 THR 101 H -0.20 0.24 0.01 -0.55 8.28 7.78 1a57A20 THR 101 HA -0.02 0.04 0.91 -0.75 4.39 4.57 1a57A20 THR 101 HB -0.05 0.03 -0.03 -0.04 4.32 4.23 1a57A20 THR 101 HG23 0.01 0.03 -0.08 -0.04 1.22 1.13 1a57A20 TYR 102 H 0.19 -0.02 0.22 -0.55 8.29 8.13 1a57A20 TYR 102 HA 0.01 0.36 0.64 -0.75 4.56 4.82 1a57A20 TYR 102 HB2 0.06 -0.11 0.13 -0.04 3.06 3.10 1a57A20 TYR 102 HB3 0.10 -0.03 0.01 -0.04 2.98 3.02 1a57A20 TYR 102 HD2 0.04 -0.02 -0.03 -0.04 7.15 7.09 1a57A20 TYR 102 HE2 0.04 0.05 -0.05 -0.04 6.85 6.84 1a57A20 THR 103 H 0.21 0.09 -0.12 -0.55 8.28 7.91 1a57A20 THR 103 HA 0.13 0.42 0.73 -0.75 4.39 4.92 1a57A20 THR 103 HB 0.11 -0.15 0.02 -0.04 4.32 4.25 1a57A20 THR 103 HG23 0.09 0.02 -0.02 -0.04 1.22 1.26 1a57A20 TYR 104 H 0.25 0.30 -0.10 -0.55 8.29 8.18 1a57A20 TYR 104 HA 0.09 0.09 0.68 -0.75 4.56 4.66 1a57A20 TYR 104 HB2 0.09 -0.05 0.11 -0.04 3.06 3.17 1a57A20 TYR 104 HB3 0.05 -0.06 0.15 -0.04 2.98 3.08 1a57A20 TYR 104 HD2 0.01 -0.12 0.01 -0.04 7.15 7.00 1a57A20 TYR 104 HE2 0.01 -0.05 0.02 -0.04 6.85 6.79 1a57A20 GLU 105 H 0.29 0.08 0.22 -0.55 8.60 8.64 1a57A20 GLU 105 HA 0.11 0.00 0.43 -0.75 4.29 4.08 1a57A20 GLU 105 HB2 -0.21 0.09 -0.14 -0.04 2.09 1.79 1a57A20 GLU 105 HB3 -0.02 0.05 0.09 -0.04 1.99 2.07 1a57A20 GLU 105 HG2 0.15 -0.05 0.12 -0.04 2.34 2.52 1a57A20 GLU 105 HG3 0.36 0.01 0.00 -0.04 2.34 2.66 1a57A20 GLY 106 H -0.06 0.26 0.35 -0.55 8.43 8.44 1a57A20 GLY 106 HA2 0.02 0.13 0.51 -0.51 4.01 4.17 1a57A20 GLY 106 HA3 -0.00 0.00 0.35 -0.51 4.01 3.85 1a57A20 VAL 107 H 0.01 0.43 0.06 -0.55 8.24 8.19 1a57A20 VAL 107 HA -0.01 0.20 0.92 -0.75 4.13 4.49 1a57A20 VAL 107 HB -0.07 0.01 0.04 -0.04 2.12 2.06 1a57A20 VAL 107 HG13 -0.02 -0.00 -0.18 -0.04 0.97 0.73 1a57A20 VAL 107 HG23 -0.07 0.03 -0.17 -0.04 0.95 0.70 1a57A20 GLU 108 H 0.01 0.25 0.07 -0.55 8.60 8.38 1a57A20 GLU 108 HA 0.07 0.32 1.03 -0.75 4.29 4.96 1a57A20 GLU 108 HB2 0.01 0.01 0.11 -0.04 2.09 2.19 1a57A20 GLU 108 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.93 1a57A20 GLU 108 HG2 0.02 -0.02 -0.09 -0.04 2.34 2.22 1a57A20 GLU 108 HG3 0.05 0.16 -0.06 -0.04 2.34 2.45 1a57A20 ALA 109 H 0.09 0.16 0.12 -0.55 8.40 8.22 1a57A20 ALA 109 HA 0.01 0.21 0.82 -0.75 4.34 4.62 1a57A20 ALA 109 HB3 0.04 0.04 -0.05 -0.04 1.41 1.40 1a57A20 LYS 110 H 0.12 -0.12 0.15 -0.55 8.42 8.01 1a57A20 LYS 110 HA 0.10 0.08 0.56 -0.75 4.32 4.31 1a57A20 LYS 110 HB2 -0.04 0.07 -0.23 -0.04 1.87 1.63 1a57A20 LYS 110 HB3 -0.02 -0.09 -0.25 -0.04 1.79 1.38 1a57A20 LYS 110 HG2 0.00 -0.09 -0.74 -0.04 1.46 0.59 1a57A20 LYS 110 HG3 -0.03 0.10 -0.28 -0.04 1.46 1.21 1a57A20 LYS 110 HD2 -0.04 -0.01 -0.13 -0.04 1.69 1.47 1a57A20 LYS 110 HD3 -0.02 -0.03 -0.16 -0.04 1.68 1.42 1a57A20 LYS 110 HE2 -0.01 -0.00 -0.09 -0.04 2.99 2.84 1a57A20 LYS 110 HE3 -0.02 0.10 -0.13 -0.04 2.99 2.90 1a57A20 ARG 111 H -0.07 0.12 0.36 -0.55 8.46 8.33 1a57A20 ARG 111 HA -0.18 -0.08 0.49 -0.75 4.34 3.82 1a57A20 ARG 111 HB2 -0.19 0.11 0.41 -0.04 1.90 2.19 1a57A20 ARG 111 HB3 -0.18 -0.05 0.11 -0.04 1.80 1.63 1a57A20 ARG 111 HG2 -0.03 0.16 -0.49 -0.04 1.67 1.27 1a57A20 ARG 111 HG3 0.04 0.05 -0.47 -0.04 1.67 1.25 1a57A20 ARG 111 HD2 -0.04 0.00 -0.02 -0.04 3.22 3.12 1a57A20 ARG 111 HD3 -0.01 -0.06 -0.10 -0.04 3.22 3.01 1a57A20 ILE 112 H -0.20 -0.02 0.16 -0.55 8.25 7.65 1a57A20 ILE 112 HA -0.19 0.29 0.50 -0.75 4.18 4.02 1a57A20 ILE 112 HB -0.07 0.09 0.08 -0.04 1.89 1.95 1a57A20 ILE 112 HG12 -0.10 -0.05 0.08 -0.04 1.49 1.39 1a57A20 ILE 112 HG13 -0.16 0.00 -0.04 -0.04 1.21 0.98 1a57A20 ILE 112 HG23 -0.07 -0.04 0.03 -0.04 0.93 0.81 1a57A20 ILE 112 HD13 -0.05 -0.00 -0.05 -0.04 0.88 0.74 1a57A20 PHE 113 H 0.01 0.25 0.20 -0.55 8.34 8.25 1a57A20 PHE 113 HA 0.01 0.10 0.63 -0.75 4.62 4.60 1a57A20 PHE 113 HB2 -0.02 0.06 0.16 -0.04 3.15 3.31 1a57A20 PHE 113 HB3 0.01 -0.19 0.22 -0.04 3.06 3.06 1a57A20 PHE 113 HD2 -0.02 -0.02 0.00 -0.04 7.28 7.21 1a57A20 PHE 113 HE2 0.01 -0.02 0.01 -0.04 7.38 7.34 1a57A20 PHE 113 HZ 0.02 -0.07 0.01 -0.04 7.32 7.24 1a57A20 LYS 114 H 0.24 0.13 0.14 -0.55 8.42 8.38 1a57A20 LYS 114 HA 0.17 -0.06 0.46 -0.75 4.32 4.13 1a57A20 LYS 114 HB2 0.11 0.07 0.23 -0.04 1.87 2.24 1a57A20 LYS 114 HB3 0.09 0.24 -0.16 -0.04 1.79 1.92 1a57A20 LYS 114 HG2 0.07 0.24 0.16 -0.04 1.46 1.89 1a57A20 LYS 114 HG3 0.07 0.05 -0.06 -0.04 1.46 1.48 1a57A20 LYS 114 HD2 0.15 -0.10 -0.14 -0.04 1.69 1.56 1a57A20 LYS 114 HD3 0.14 -0.08 -0.30 -0.04 1.68 1.40 1a57A20 LYS 114 HE2 0.06 0.11 -0.04 -0.04 2.99 3.08 1a57A20 LYS 114 HE3 0.10 0.05 -0.04 -0.04 2.99 3.06 1a57A20 LYS 115 H 0.14 0.36 0.30 -0.55 8.42 8.66 1a57A20 LYS 115 HA 0.22 -0.09 0.97 -0.75 4.32 4.67 1a57A20 LYS 115 HB2 0.20 0.03 -0.03 -0.04 1.87 2.03 1a57A20 LYS 115 HB3 -0.16 0.08 0.11 -0.04 1.79 1.78 1a57A20 LYS 115 HG2 -0.54 -0.13 0.24 -0.04 1.46 0.99 1a57A20 LYS 115 HG3 -1.95 0.11 0.12 -0.04 1.46 -0.30 1a57A20 LYS 115 HD2 -0.60 0.02 0.01 -0.04 1.69 1.09 1a57A20 LYS 115 HD3 -0.57 -0.02 -0.00 -0.04 1.68 1.04 1a57A20 LYS 115 HE2 -1.70 0.19 -0.08 -0.04 2.99 1.36 1a57A20 LYS 115 HE3 -2.87 -0.10 -0.08 -0.04 2.99 -0.10 1a57A20 GLU 116 H -0.10 0.27 0.12 -0.55 8.60 8.34 1a57A20 GLU 116 HA -0.02 0.14 0.43 -0.75 4.29 4.09 1a57A20 GLU 116 HB2 -0.02 0.03 -0.16 -0.04 2.09 1.91 1a57A20 GLU 116 HB3 -0.08 0.10 -0.09 -0.04 1.99 1.88 1a57A20 GLU 116 HG2 -0.03 0.06 -0.08 -0.04 2.34 2.25 1a57A20 GLU 116 HG3 -0.04 0.02 -0.01 -0.04 2.34 2.28