============================================================================= 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 8.971 -9.273 1.275 -99.200 -91.000 TRP 6 1.040 10.324 -4.862 4.398 -99.200 -91.000 TRP6 6 1.020 11.637 -5.215 2.505 -99.200 -91.000 TYR 14 0.840 13.345 12.363 21.236 -99.200 -91.000 HIS 18 0.900 7.169 7.291 14.637 -99.200 -91.000 PHE 32 1.000 5.952 -14.199 5.220 -99.200 -91.000 PHE 40 1.000 -7.912 5.726 5.879 -99.200 -91.000 PHE 47 1.000 -0.623 -12.153 4.096 -99.200 -91.000 PHE 53 1.000 -6.612 -12.093 3.279 -99.200 -91.000 TYR 55 0.840 -10.585 -9.627 8.864 -99.200 -91.000 TRP 67 1.040 -2.325 -11.173 -0.595 -99.200 -91.000 TRP6 67 1.020 -2.055 -9.985 -2.637 -99.200 -91.000 PHE 78 1.000 -3.928 -7.316 -0.744 -99.200 -91.000 TYR 102 0.840 -1.751 -0.193 -3.091 -99.200 -91.000 TYR 104 0.840 -7.631 1.609 -9.786 -99.200 -91.000 PHE 113 1.000 6.088 4.051 -0.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a57A13 ALA 1 HA 0.14 -0.09 0.21 -0.75 4.34 3.85 1a57A13 ALA 1 HB3 0.13 -0.00 0.01 -0.04 1.41 1.51 1a57A13 PHE 2 H 0.31 0.12 0.05 -0.55 8.34 8.26 1a57A13 PHE 2 HA 0.58 0.02 0.32 -0.75 4.62 4.80 1a57A13 PHE 2 HB2 -0.04 0.05 -0.27 -0.04 3.15 2.84 1a57A13 PHE 2 HB3 0.17 -0.03 -0.01 -0.04 3.06 3.15 1a57A13 PHE 2 HD2 0.06 -0.06 -0.04 -0.04 7.28 7.19 1a57A13 PHE 2 HE2 -0.18 -0.06 -0.02 -0.04 7.38 7.08 1a57A13 PHE 2 HZ -0.28 -0.20 -0.05 -0.04 7.32 6.75 1a57A13 ASP 3 H 0.36 0.04 0.10 -0.55 8.40 8.36 1a57A13 ASP 3 HA 0.25 0.07 0.55 -0.75 4.63 4.74 1a57A13 ASP 3 HB2 0.11 0.04 0.13 -0.04 2.71 2.95 1a57A13 ASP 3 HB3 0.19 -0.02 0.15 -0.04 2.70 2.98 1a57A13 GLY 4 H 0.20 0.33 0.25 -0.55 8.43 8.66 1a57A13 GLY 4 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 1a57A13 GLY 4 HA3 -0.09 0.13 0.43 -0.51 4.01 3.97 1a57A13 THR 5 H -0.13 0.07 0.14 -0.55 8.28 7.82 1a57A13 THR 5 HA 0.05 0.08 0.68 -0.75 4.39 4.45 1a57A13 THR 5 HB -0.04 0.10 0.04 -0.04 4.32 4.39 1a57A13 THR 5 HG23 -0.01 0.00 -0.00 -0.04 1.22 1.17 1a57A13 TRP 6 H 0.12 0.49 0.29 -0.55 7.97 8.32 1a57A13 TRP 6 HA -0.07 -0.15 0.61 -0.75 4.62 4.26 1a57A13 TRP 6 HB2 -0.13 -0.22 0.04 -0.04 3.23 2.88 1a57A13 TRP 6 HB3 -0.11 0.24 0.08 -0.04 3.23 3.40 1a57A13 TRP 6 HD1 -0.14 -0.16 -0.38 -0.04 7.22 6.50 1a57A13 TRP 6 HE1 -0.24 0.27 0.04 -0.04 10.20 10.23 1a57A13 TRP 6 HE3 -0.09 0.11 -0.40 -0.04 7.59 7.17 1a57A13 TRP 6 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 1a57A13 TRP 6 HZ3 -0.04 -0.14 -0.17 -0.04 7.13 6.75 1a57A13 TRP 6 HH2 0.08 0.01 -0.07 -0.04 7.19 7.17 1a57A13 LYS 7 H 0.05 0.08 -0.10 -0.55 8.42 7.90 1a57A13 LYS 7 HA 0.04 -0.01 0.27 -0.75 4.32 3.87 1a57A13 LYS 7 HB2 -0.06 0.13 0.39 -0.04 1.87 2.29 1a57A13 LYS 7 HB3 -0.08 -0.16 0.14 -0.04 1.79 1.65 1a57A13 LYS 7 HG2 0.11 -0.31 -0.04 -0.04 1.46 1.18 1a57A13 LYS 7 HG3 0.15 -0.01 -0.78 -0.04 1.46 0.78 1a57A13 LYS 7 HD2 -0.06 -0.04 0.05 -0.04 1.69 1.61 1a57A13 LYS 7 HD3 0.03 0.10 0.00 -0.04 1.68 1.77 1a57A13 LYS 7 HE2 -0.14 -0.14 0.09 -0.04 2.99 2.76 1a57A13 LYS 7 HE3 -0.32 0.02 -0.02 -0.04 2.99 2.63 1a57A13 VAL 8 H -0.03 0.03 0.10 -0.55 8.24 7.79 1a57A13 VAL 8 HA -0.05 -0.07 0.38 -0.75 4.13 3.64 1a57A13 VAL 8 HB -0.09 -0.07 -0.39 -0.04 2.12 1.52 1a57A13 VAL 8 HG13 -0.11 0.12 0.10 -0.04 0.97 1.04 1a57A13 VAL 8 HG23 -0.09 -0.04 0.03 -0.04 0.95 0.80 1a57A13 ASP 9 H -0.04 0.00 0.05 -0.55 8.40 7.86 1a57A13 ASP 9 HA -0.06 0.14 0.50 -0.75 4.63 4.46 1a57A13 ASP 9 HB2 -0.03 0.05 0.10 -0.04 2.71 2.79 1a57A13 ASP 9 HB3 -0.04 -0.02 0.19 -0.04 2.70 2.80 1a57A13 ARG 10 H -0.05 0.16 0.17 -0.55 8.46 8.19 1a57A13 ARG 10 HA -0.08 0.11 0.86 -0.75 4.34 4.46 1a57A13 ARG 10 HB2 -0.04 0.06 0.02 -0.04 1.90 1.90 1a57A13 ARG 10 HB3 -0.05 -0.03 0.06 -0.04 1.80 1.74 1a57A13 ARG 10 HG2 -0.07 0.01 -0.08 -0.04 1.67 1.48 1a57A13 ARG 10 HG3 -0.10 0.11 -0.29 -0.04 1.67 1.35 1a57A13 ARG 10 HD2 -0.06 -0.07 -0.05 -0.04 3.22 3.00 1a57A13 ARG 10 HD3 -0.04 0.03 -0.02 -0.04 3.22 3.15 1a57A13 ASN 11 H -0.04 0.07 0.18 -0.55 8.53 8.20 1a57A13 ASN 11 HA -0.01 0.19 0.83 -0.75 4.76 5.02 1a57A13 ASN 11 HB2 0.00 0.02 0.04 -0.04 2.88 2.90 1a57A13 ASN 11 HB3 -0.01 0.01 0.04 -0.04 2.79 2.78 1a57A13 ASN 11 HD21 -0.03 0.03 0.05 -0.04 7.03 7.04 1a57A13 ASN 11 HD22 -0.01 0.02 0.06 -0.04 7.74 7.77 1a57A13 GLU 12 H 0.00 -0.03 0.13 -0.55 8.60 8.15 1a57A13 GLU 12 HA 0.02 0.23 0.78 -0.75 4.29 4.58 1a57A13 GLU 12 HB2 0.06 0.02 0.10 -0.04 2.09 2.23 1a57A13 GLU 12 HB3 0.08 -0.10 0.12 -0.04 1.99 2.05 1a57A13 GLU 12 HG2 0.03 0.09 -0.10 -0.04 2.34 2.32 1a57A13 GLU 12 HG3 0.04 -0.01 -0.04 -0.04 2.34 2.30 1a57A13 ASN 13 H 0.06 0.15 0.03 -0.55 8.53 8.23 1a57A13 ASN 13 HA 0.03 0.22 0.81 -0.75 4.76 5.07 1a57A13 ASN 13 HB2 0.02 0.02 -0.01 -0.04 2.88 2.87 1a57A13 ASN 13 HB3 0.04 0.00 0.18 -0.04 2.79 2.97 1a57A13 ASN 13 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 1a57A13 ASN 13 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 1a57A13 TYR 14 H 0.07 0.33 -0.35 -0.55 8.29 7.79 1a57A13 TYR 14 HA 0.00 0.14 0.46 -0.75 4.56 4.41 1a57A13 TYR 14 HB2 0.00 0.20 -0.02 -0.04 3.06 3.20 1a57A13 TYR 14 HB3 0.01 -0.10 -0.19 -0.04 2.98 2.65 1a57A13 TYR 14 HD2 0.01 -0.01 -0.07 -0.04 7.15 7.03 1a57A13 TYR 14 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.72 1a57A13 SER 15 H -1.05 0.26 0.10 -0.55 8.46 7.21 1a57A13 SER 15 HA -0.28 0.10 0.89 -0.75 4.49 4.45 1a57A13 SER 15 HB2 -0.21 -0.02 0.02 -0.04 3.95 3.70 1a57A13 SER 15 HB3 -0.14 0.08 -0.07 -0.04 3.93 3.77 1a57A13 GLY 16 H -0.12 0.10 -0.02 -0.55 8.43 7.83 1a57A13 GLY 16 HA2 -0.13 0.24 0.94 -0.51 4.01 4.55 1a57A13 GLY 16 HA3 0.03 -0.01 0.34 -0.51 4.01 3.86 1a57A13 ALA 17 H 0.02 0.21 0.18 -0.55 8.40 8.25 1a57A13 ALA 17 HA -0.24 0.20 0.87 -0.75 4.34 4.41 1a57A13 ALA 17 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.32 1a57A13 HIS 18 H -0.63 0.33 0.20 -0.55 8.41 7.76 1a57A13 HIS 18 HA -0.02 0.12 0.56 -0.75 4.63 4.54 1a57A13 HIS 18 HB2 -0.03 -0.04 0.07 -0.04 3.26 3.22 1a57A13 HIS 18 HB3 -0.03 0.05 -0.16 -0.04 3.20 3.01 1a57A13 HIS 18 HD2 -0.06 -0.11 -0.31 -0.04 6.97 6.44 1a57A13 HIS 18 HE1 -0.04 0.05 -0.07 -0.04 7.75 7.64 1a57A13 ASP 19 H 0.12 0.14 -0.03 -0.55 8.40 8.09 1a57A13 ASP 19 HA 0.08 0.13 0.57 -0.75 4.63 4.65 1a57A13 ASP 19 HB2 0.01 -0.07 -0.11 -0.04 2.71 2.50 1a57A13 ASP 19 HB3 0.00 0.07 0.16 -0.04 2.70 2.89 1a57A13 ASN 20 H 0.11 0.11 -0.01 -0.55 8.53 8.19 1a57A13 ASN 20 HA -0.03 0.16 0.75 -0.75 4.76 4.89 1a57A13 ASN 20 HB2 -0.07 0.17 0.10 -0.04 2.88 3.05 1a57A13 ASN 20 HB3 -0.07 -0.12 0.18 -0.04 2.79 2.74 1a57A13 ASN 20 HD21 -0.07 0.00 0.01 -0.04 7.03 6.93 1a57A13 ASN 20 HD22 -0.06 -0.02 -0.02 -0.04 7.74 7.60 1a57A13 LEU 21 H -0.10 0.00 0.10 -0.55 8.37 7.82 1a57A13 LEU 21 HA -0.09 0.29 0.79 -0.75 4.35 4.58 1a57A13 LEU 21 HB2 -0.30 -0.08 0.05 -0.04 1.64 1.27 1a57A13 LEU 21 HB3 -0.18 0.34 0.18 -0.04 1.64 1.93 1a57A13 LEU 21 HG -0.27 0.00 0.01 -0.04 1.64 1.34 1a57A13 LEU 21 HD13 -0.09 0.01 -0.11 -0.04 0.93 0.69 1a57A13 LEU 21 HD23 -0.19 -0.01 -0.00 -0.04 0.89 0.64 1a57A13 LYS 22 H -0.15 0.10 0.12 -0.55 8.42 7.93 1a57A13 LYS 22 HA -0.09 0.02 0.52 -0.75 4.32 4.02 1a57A13 LYS 22 HB2 -0.03 -0.01 -0.23 -0.04 1.87 1.55 1a57A13 LYS 22 HB3 0.00 0.05 -0.17 -0.04 1.79 1.63 1a57A13 LYS 22 HG2 -0.02 0.01 -0.22 -0.04 1.46 1.19 1a57A13 LYS 22 HG3 -0.05 0.07 0.07 -0.04 1.46 1.51 1a57A13 LYS 22 HD2 -0.01 -0.09 -0.05 -0.04 1.69 1.51 1a57A13 LYS 22 HD3 0.00 -0.24 -0.03 -0.04 1.68 1.37 1a57A13 LYS 22 HE2 -0.05 0.31 0.07 -0.04 2.99 3.27 1a57A13 LYS 22 HE3 -0.05 -0.05 0.03 -0.04 2.99 2.87 1a57A13 LEU 23 H 0.03 0.72 0.41 -0.55 8.37 8.99 1a57A13 LEU 23 HA -0.08 -0.01 0.79 -0.75 4.35 4.30 1a57A13 LEU 23 HB2 -0.13 0.12 0.12 -0.04 1.64 1.71 1a57A13 LEU 23 HB3 -0.50 -0.02 0.09 -0.04 1.64 1.16 1a57A13 LEU 23 HG -0.16 0.02 -0.04 -0.04 1.64 1.41 1a57A13 LEU 23 HD13 -0.37 0.03 -0.02 -0.04 0.93 0.52 1a57A13 LEU 23 HD23 -0.22 -0.07 0.06 -0.04 0.89 0.62 1a57A13 THR 24 H 0.01 -0.10 0.01 -0.55 8.28 7.65 1a57A13 THR 24 HA 0.38 0.30 0.52 -0.75 4.39 4.84 1a57A13 THR 24 HB 0.06 -0.03 -0.28 -0.04 4.32 4.03 1a57A13 THR 24 HG23 0.05 0.01 -0.06 -0.04 1.22 1.18 1a57A13 ILE 25 H 0.30 0.31 0.17 -0.55 8.25 8.48 1a57A13 ILE 25 HA 0.13 0.28 1.05 -0.75 4.18 4.89 1a57A13 ILE 25 HB 0.19 0.08 0.15 -0.04 1.89 2.27 1a57A13 ILE 25 HG12 -0.03 -0.01 -0.03 -0.04 1.49 1.38 1a57A13 ILE 25 HG13 -0.03 -0.18 0.09 -0.04 1.21 1.04 1a57A13 ILE 25 HG23 0.30 -0.05 -0.11 -0.04 0.93 1.03 1a57A13 ILE 25 HD13 -0.58 0.03 0.07 -0.04 0.88 0.37 1a57A13 THR 26 H 0.13 0.23 -0.01 -0.55 8.28 8.08 1a57A13 THR 26 HA 0.22 0.02 0.48 -0.75 4.39 4.36 1a57A13 THR 26 HB 0.07 0.07 0.05 -0.04 4.32 4.47 1a57A13 THR 26 HG23 0.08 0.00 -0.11 -0.04 1.22 1.15 1a57A13 GLN 27 H 0.00 0.13 -0.04 -0.55 8.47 8.01 1a57A13 GLN 27 HA -0.07 0.18 0.35 -0.75 4.36 4.06 1a57A13 GLN 27 HB2 -0.31 0.16 -0.73 -0.04 2.15 1.23 1a57A13 GLN 27 HB3 -0.23 -0.12 -0.06 -0.04 2.02 1.57 1a57A13 GLN 27 HG2 -0.13 -0.04 -0.34 -0.04 2.40 1.85 1a57A13 GLN 27 HG3 -0.24 -0.02 -0.15 -0.04 2.39 1.93 1a57A13 GLN 27 HE21 -0.07 -0.03 -0.16 -0.04 6.97 6.67 1a57A13 GLN 27 HE22 -0.06 0.07 -0.09 -0.04 7.69 7.56 1a57A13 GLU 28 H -0.25 -0.18 0.16 -0.55 8.60 7.79 1a57A13 GLU 28 HA -0.07 0.33 0.81 -0.75 4.29 4.61 1a57A13 GLU 28 HB2 -0.12 -0.14 0.06 -0.04 2.09 1.85 1a57A13 GLU 28 HB3 -0.06 0.12 0.09 -0.04 1.99 2.10 1a57A13 GLU 28 HG2 -0.08 0.18 -0.52 -0.04 2.34 1.89 1a57A13 GLU 28 HG3 -0.12 -0.17 -0.10 -0.04 2.34 1.91 1a57A13 GLY 29 H -0.34 0.02 0.12 -0.55 8.43 7.68 1a57A13 GLY 29 HA2 -0.05 0.04 0.31 -0.51 4.01 3.80 1a57A13 GLY 29 HA3 -0.05 0.30 0.88 -0.51 4.01 4.62 1a57A13 ASN 30 H -0.26 -0.35 -0.05 -0.55 8.53 7.33 1a57A13 ASN 30 HA -0.11 0.28 0.87 -0.75 4.76 5.05 1a57A13 ASN 30 HB2 -0.08 -0.05 -0.12 -0.04 2.88 2.58 1a57A13 ASN 30 HB3 -0.04 0.09 0.05 -0.04 2.79 2.85 1a57A13 ASN 30 HD21 -0.01 0.04 -0.03 -0.04 7.03 6.99 1a57A13 ASN 30 HD22 -0.02 0.01 -0.08 -0.04 7.74 7.61 1a57A13 LYS 31 H -0.32 -0.34 0.18 -0.55 8.42 7.38 1a57A13 LYS 31 HA -0.11 0.29 0.99 -0.75 4.32 4.74 1a57A13 LYS 31 HB2 -0.20 -0.06 0.06 -0.04 1.87 1.62 1a57A13 LYS 31 HB3 -0.15 0.15 0.09 -0.04 1.79 1.85 1a57A13 LYS 31 HG2 -0.08 0.12 -0.15 -0.04 1.46 1.31 1a57A13 LYS 31 HG3 -0.13 -0.13 0.01 -0.04 1.46 1.18 1a57A13 LYS 31 HD2 -0.08 0.00 -0.07 -0.04 1.69 1.50 1a57A13 LYS 31 HD3 -0.06 -0.01 -0.10 -0.04 1.68 1.47 1a57A13 LYS 31 HE2 -0.04 0.05 -0.05 -0.04 2.99 2.91 1a57A13 LYS 31 HE3 -0.05 0.01 -0.05 -0.04 2.99 2.87 1a57A13 PHE 32 H -0.44 0.57 0.43 -0.55 8.34 8.34 1a57A13 PHE 32 HA -0.08 -0.14 0.50 -0.75 4.62 4.15 1a57A13 PHE 32 HB2 0.09 -0.02 -0.15 -0.04 3.15 3.03 1a57A13 PHE 32 HB3 0.11 -0.00 -0.08 -0.04 3.06 3.05 1a57A13 PHE 32 HD2 0.15 -0.12 -0.18 -0.04 7.28 7.09 1a57A13 PHE 32 HE2 0.10 0.04 -0.13 -0.04 7.38 7.35 1a57A13 PHE 32 HZ 0.06 0.11 -0.11 -0.04 7.32 7.34 1a57A13 THR 33 H 0.11 0.26 0.14 -0.55 8.28 8.23 1a57A13 THR 33 HA -0.28 0.34 0.82 -0.75 4.39 4.52 1a57A13 THR 33 HB -0.09 -0.08 -0.20 -0.04 4.32 3.90 1a57A13 THR 33 HG23 -0.02 0.06 -0.26 -0.04 1.22 0.96 1a57A13 VAL 34 H 0.13 0.40 0.16 -0.55 8.24 8.38 1a57A13 VAL 34 HA -0.01 0.04 0.72 -0.75 4.13 4.12 1a57A13 VAL 34 HB 0.07 0.07 0.20 -0.04 2.12 2.41 1a57A13 VAL 34 HG13 -0.14 0.00 0.00 -0.04 0.97 0.79 1a57A13 VAL 34 HG23 0.07 0.00 -0.06 -0.04 0.95 0.92 1a57A13 LYS 35 H -0.04 -0.08 0.09 -0.55 8.42 7.84 1a57A13 LYS 35 HA -0.01 0.14 0.27 -0.75 4.32 3.96 1a57A13 LYS 35 HB2 0.02 0.23 0.06 -0.04 1.87 2.14 1a57A13 LYS 35 HB3 -0.01 -0.15 -0.16 -0.04 1.79 1.44 1a57A13 LYS 35 HG2 -0.02 0.19 -0.09 -0.04 1.46 1.50 1a57A13 LYS 35 HG3 -0.01 0.04 0.06 -0.04 1.46 1.52 1a57A13 LYS 35 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 1a57A13 LYS 35 HD3 0.01 0.02 -0.19 -0.04 1.68 1.48 1a57A13 LYS 35 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 1a57A13 LYS 35 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 1a57A13 GLU 36 H -0.08 -0.22 -0.59 -0.55 8.60 7.16 1a57A13 GLU 36 HA -0.08 -0.08 0.18 -0.75 4.29 3.55 1a57A13 GLU 36 HB2 -0.09 -0.09 -0.10 -0.04 2.09 1.77 1a57A13 GLU 36 HB3 -0.06 0.07 0.04 -0.04 1.99 2.00 1a57A13 GLU 36 HG2 -0.10 -0.06 -0.03 -0.04 2.34 2.11 1a57A13 GLU 36 HG3 -0.11 -0.07 -0.04 -0.04 2.34 2.09 1a57A13 SER 37 H -0.07 0.16 -0.09 -0.55 8.46 7.90 1a57A13 SER 37 HA -0.04 0.43 0.88 -0.75 4.49 5.01 1a57A13 SER 37 HB2 -0.06 -0.31 0.07 -0.04 3.95 3.61 1a57A13 SER 37 HB3 -0.04 0.29 0.15 -0.04 3.93 4.28 1a57A13 SER 38 H -0.04 0.70 0.27 -0.55 8.46 8.84 1a57A13 SER 38 HA -0.12 0.08 0.73 -0.75 4.49 4.42 1a57A13 SER 38 HB2 -0.07 0.11 -0.13 -0.04 3.95 3.81 1a57A13 SER 38 HB3 -0.06 0.10 -0.05 -0.04 3.93 3.88 1a57A13 ASN 39 H -0.38 0.11 0.12 -0.55 8.53 7.84 1a57A13 ASN 39 HA -0.10 0.17 0.49 -0.75 4.76 4.57 1a57A13 ASN 39 HB2 -0.60 -0.04 0.13 -0.04 2.88 2.33 1a57A13 ASN 39 HB3 -0.19 0.01 0.02 -0.04 2.79 2.58 1a57A13 ASN 39 HD21 -0.21 -0.06 0.02 -0.04 7.03 6.74 1a57A13 ASN 39 HD22 -0.11 0.01 -0.02 -0.04 7.74 7.59 1a57A13 PHE 40 H -0.33 -0.03 -0.18 -0.55 8.34 7.25 1a57A13 PHE 40 HA -0.02 0.14 0.63 -0.75 4.62 4.61 1a57A13 PHE 40 HB2 -0.03 0.01 0.15 -0.04 3.15 3.23 1a57A13 PHE 40 HB3 -0.03 0.00 0.10 -0.04 3.06 3.10 1a57A13 PHE 40 HD2 -0.03 0.04 -0.13 -0.04 7.28 7.12 1a57A13 PHE 40 HE2 -0.03 0.03 -0.03 -0.04 7.38 7.31 1a57A13 PHE 40 HZ -0.02 0.02 -0.01 -0.04 7.32 7.26 1a57A13 ARG 41 H 0.07 0.43 -0.38 -0.55 8.46 8.03 1a57A13 ARG 41 HA 0.02 0.03 0.27 -0.75 4.34 3.91 1a57A13 ARG 41 HB2 0.02 0.10 -0.02 -0.04 1.90 1.96 1a57A13 ARG 41 HB3 0.01 -0.14 0.15 -0.04 1.80 1.77 1a57A13 ARG 41 HG2 0.01 -0.00 -0.08 -0.04 1.67 1.56 1a57A13 ARG 41 HG3 0.05 0.01 -0.23 -0.04 1.67 1.46 1a57A13 ARG 41 HD2 0.07 0.05 -0.38 -0.04 3.22 2.92 1a57A13 ARG 41 HD3 0.01 -0.05 -0.14 -0.04 3.22 3.00 1a57A13 ASN 42 H -0.00 0.04 0.15 -0.55 8.53 8.17 1a57A13 ASN 42 HA -0.02 0.11 0.63 -0.75 4.76 4.73 1a57A13 ASN 42 HB2 -0.01 -0.14 0.13 -0.04 2.88 2.82 1a57A13 ASN 42 HB3 -0.01 0.18 0.06 -0.04 2.79 2.98 1a57A13 ASN 42 HD21 -0.01 -0.12 0.10 -0.04 7.03 6.96 1a57A13 ASN 42 HD22 -0.01 0.02 0.02 -0.04 7.74 7.74 1a57A13 ILE 43 H -0.01 -0.14 -0.01 -0.55 8.25 7.54 1a57A13 ILE 43 HA -0.02 -0.09 0.29 -0.75 4.18 3.61 1a57A13 ILE 43 HB 0.01 0.23 -0.79 -0.04 1.89 1.31 1a57A13 ILE 43 HG12 -0.03 -0.09 0.01 -0.04 1.49 1.35 1a57A13 ILE 43 HG13 -0.01 -0.06 -0.02 -0.04 1.21 1.08 1a57A13 ILE 43 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.70 1a57A13 ILE 43 HD13 0.04 -0.00 -0.03 -0.04 0.88 0.85 1a57A13 ASP 44 H -0.04 0.16 0.12 -0.55 8.40 8.09 1a57A13 ASP 44 HA -0.02 0.24 0.72 -0.75 4.63 4.81 1a57A13 ASP 44 HB2 -0.05 -0.06 -0.06 -0.04 2.71 2.50 1a57A13 ASP 44 HB3 -0.04 -0.04 -0.09 -0.04 2.70 2.48 1a57A13 VAL 45 H 0.01 0.27 -0.06 -0.55 8.24 7.91 1a57A13 VAL 45 HA 0.06 0.19 0.93 -0.75 4.13 4.56 1a57A13 VAL 45 HB 0.14 -0.11 0.19 -0.04 2.12 2.30 1a57A13 VAL 45 HG13 0.17 -0.01 0.00 -0.04 0.97 1.10 1a57A13 VAL 45 HG23 -0.04 0.08 -0.23 -0.04 0.95 0.72 1a57A13 VAL 46 H -0.02 0.19 -0.04 -0.55 8.24 7.83 1a57A13 VAL 46 HA -0.41 0.23 0.96 -0.75 4.13 4.16 1a57A13 VAL 46 HB -0.10 -0.03 -0.03 -0.04 2.12 1.92 1a57A13 VAL 46 HG13 -0.05 0.01 -0.19 -0.04 0.97 0.70 1a57A13 VAL 46 HG23 -0.21 0.05 -0.02 -0.04 0.95 0.73 1a57A13 PHE 47 H -0.77 0.46 0.38 -0.55 8.34 7.86 1a57A13 PHE 47 HA -0.14 0.19 0.58 -0.75 4.62 4.49 1a57A13 PHE 47 HB2 0.18 -0.16 -0.01 -0.04 3.15 3.12 1a57A13 PHE 47 HB3 -0.29 0.15 -0.05 -0.04 3.06 2.83 1a57A13 PHE 47 HD2 0.14 -0.02 -0.35 -0.04 7.28 7.01 1a57A13 PHE 47 HE2 0.21 0.08 -0.03 -0.04 7.38 7.60 1a57A13 PHE 47 HZ 0.12 -0.02 -0.18 -0.04 7.32 7.20 1a57A13 GLU 48 H 0.14 0.22 0.03 -0.55 8.60 8.44 1a57A13 GLU 48 HA 0.01 0.07 0.73 -0.75 4.29 4.35 1a57A13 GLU 48 HB2 0.04 -0.03 0.08 -0.04 2.09 2.13 1a57A13 GLU 48 HB3 0.08 0.09 0.11 -0.04 1.99 2.23 1a57A13 GLU 48 HG2 0.01 0.10 0.00 -0.04 2.34 2.41 1a57A13 GLU 48 HG3 -0.01 -0.07 -0.01 -0.04 2.34 2.20 1a57A13 LEU 49 H 0.49 0.13 -0.57 -0.55 8.37 7.87 1a57A13 LEU 49 HA 0.48 0.10 0.39 -0.75 4.35 4.56 1a57A13 LEU 49 HB2 0.25 0.11 -0.01 -0.04 1.64 1.96 1a57A13 LEU 49 HB3 0.16 0.15 0.16 -0.04 1.64 2.07 1a57A13 LEU 49 HG 0.50 -0.06 -0.07 -0.04 1.64 1.97 1a57A13 LEU 49 HD13 0.17 0.08 -0.02 -0.04 0.93 1.12 1a57A13 LEU 49 HD23 0.25 0.04 -0.19 -0.04 0.89 0.95 1a57A13 GLY 50 H 0.24 0.02 0.02 -0.55 8.43 8.16 1a57A13 GLY 50 HA2 0.04 -0.18 0.12 -0.51 4.01 3.49 1a57A13 GLY 50 HA3 0.07 0.25 0.61 -0.51 4.01 4.43 1a57A13 VAL 51 H 0.20 -0.28 0.02 -0.55 8.24 7.64 1a57A13 VAL 51 HA 0.10 0.28 0.68 -0.75 4.13 4.44 1a57A13 VAL 51 HB 0.20 -0.20 -0.17 -0.04 2.12 1.90 1a57A13 VAL 51 HG13 0.25 -0.01 -0.14 -0.04 0.97 1.03 1a57A13 VAL 51 HG23 0.09 0.06 0.04 -0.04 0.95 1.10 1a57A13 ASP 52 H 0.26 -0.30 0.12 -0.55 8.40 7.92 1a57A13 ASP 52 HA 0.02 0.05 0.61 -0.75 4.63 4.55 1a57A13 ASP 52 HB2 -0.07 -0.01 0.03 -0.04 2.71 2.62 1a57A13 ASP 52 HB3 0.02 0.08 -0.42 -0.04 2.70 2.33 1a57A13 PHE 53 H -0.30 0.53 0.32 -0.55 8.34 8.34 1a57A13 PHE 53 HA 0.01 0.10 0.52 -0.75 4.62 4.49 1a57A13 PHE 53 HB2 0.06 0.04 -0.12 -0.04 3.15 3.09 1a57A13 PHE 53 HB3 0.08 0.22 -0.08 -0.04 3.06 3.25 1a57A13 PHE 53 HD2 0.22 -0.09 -0.42 -0.04 7.28 6.95 1a57A13 PHE 53 HE2 0.34 -0.11 -0.12 -0.04 7.38 7.44 1a57A13 PHE 53 HZ 0.64 -0.02 -0.18 -0.04 7.32 7.72 1a57A13 ALA 54 H 0.06 0.27 0.21 -0.55 8.40 8.39 1a57A13 ALA 54 HA 0.04 0.09 0.97 -0.75 4.34 4.68 1a57A13 ALA 54 HB3 0.02 0.02 0.06 -0.04 1.41 1.48 1a57A13 TYR 55 H 0.24 0.04 -0.10 -0.55 8.29 7.93 1a57A13 TYR 55 HA 0.13 0.23 0.75 -0.75 4.56 4.91 1a57A13 TYR 55 HB2 0.40 0.04 -0.34 -0.04 3.06 3.12 1a57A13 TYR 55 HB3 0.20 -0.04 0.03 -0.04 2.98 3.12 1a57A13 TYR 55 HD2 0.10 -0.03 -0.06 -0.04 7.15 7.11 1a57A13 TYR 55 HE2 0.04 0.01 -0.01 -0.04 6.85 6.85 1a57A13 SER 56 H 0.27 0.29 0.03 -0.55 8.46 8.50 1a57A13 SER 56 HA 0.11 -0.28 0.67 -0.75 4.49 4.24 1a57A13 SER 56 HB2 0.10 0.14 0.23 -0.04 3.95 4.39 1a57A13 SER 56 HB3 0.07 -0.00 0.09 -0.04 3.93 4.05 1a57A13 LEU 57 H 0.07 0.11 0.36 -0.55 8.37 8.36 1a57A13 LEU 57 HA -0.11 0.20 0.49 -0.75 4.35 4.18 1a57A13 LEU 57 HB2 0.01 0.09 0.18 -0.04 1.64 1.87 1a57A13 LEU 57 HB3 -0.01 -0.12 0.22 -0.04 1.64 1.69 1a57A13 LEU 57 HG -0.09 0.03 -0.06 -0.04 1.64 1.48 1a57A13 LEU 57 HD13 -0.36 0.02 0.01 -0.04 0.93 0.56 1a57A13 LEU 57 HD23 -0.05 0.01 0.03 -0.04 0.89 0.84 1a57A13 ALA 58 H -0.01 0.12 0.09 -0.55 8.40 8.05 1a57A13 ALA 58 HA -0.07 0.19 0.33 -0.75 4.34 4.04 1a57A13 ALA 58 HB3 -0.11 0.03 0.03 -0.04 1.41 1.32 1a57A13 ASP 59 H -0.02 0.04 -0.90 -0.55 8.40 6.96 1a57A13 ASP 59 HA -0.02 0.02 0.18 -0.75 4.63 4.06 1a57A13 ASP 59 HB2 -0.06 0.03 -0.40 -0.04 2.71 2.24 1a57A13 ASP 59 HB3 -0.08 0.13 0.19 -0.04 2.70 2.90 1a57A13 GLY 60 H -0.05 -0.14 -0.68 -0.55 8.43 7.01 1a57A13 GLY 60 HA2 -0.03 0.10 0.32 -0.51 4.01 3.89 1a57A13 GLY 60 HA3 -0.07 0.14 0.27 -0.51 4.01 3.84 1a57A13 THR 61 H 0.00 0.01 -0.11 -0.55 8.28 7.63 1a57A13 THR 61 HA 0.02 0.29 0.72 -0.75 4.39 4.66 1a57A13 THR 61 HB 0.05 0.06 0.09 -0.04 4.32 4.47 1a57A13 THR 61 HG23 0.02 0.08 -0.06 -0.04 1.22 1.22 1a57A13 GLU 62 H 0.07 -0.00 0.19 -0.55 8.60 8.31 1a57A13 GLU 62 HA 0.10 -0.01 0.24 -0.75 4.29 3.86 1a57A13 GLU 62 HB2 0.04 -0.01 -0.29 -0.04 2.09 1.79 1a57A13 GLU 62 HB3 0.04 0.05 0.35 -0.04 1.99 2.39 1a57A13 GLU 62 HG2 0.04 0.05 0.04 -0.04 2.34 2.43 1a57A13 GLU 62 HG3 0.05 -0.02 0.03 -0.04 2.34 2.36 1a57A13 LEU 63 H 0.14 0.17 -0.01 -0.55 8.37 8.13 1a57A13 LEU 63 HA 0.14 0.33 0.79 -0.75 4.35 4.86 1a57A13 LEU 63 HB2 0.13 0.01 0.10 -0.04 1.64 1.84 1a57A13 LEU 63 HB3 0.26 0.02 0.09 -0.04 1.64 1.96 1a57A13 LEU 63 HG 0.12 -0.08 -0.27 -0.04 1.64 1.37 1a57A13 LEU 63 HD13 0.05 -0.05 -0.55 -0.04 0.93 0.33 1a57A13 LEU 63 HD23 -0.04 0.03 -0.08 -0.04 0.89 0.76 1a57A13 THR 64 H 0.08 0.27 0.03 -0.55 8.28 8.11 1a57A13 THR 64 HA -0.07 0.06 0.61 -0.75 4.39 4.24 1a57A13 THR 64 HB -0.01 -0.01 0.25 -0.04 4.32 4.50 1a57A13 THR 64 HG23 -0.11 0.03 -0.07 -0.04 1.22 1.03 1a57A13 GLY 65 H -0.67 0.61 0.53 -0.55 8.43 8.36 1a57A13 GLY 65 HA2 -0.36 0.51 0.91 -0.51 4.01 4.56 1a57A13 GLY 65 HA3 0.04 -0.04 0.30 -0.51 4.01 3.80 1a57A13 THR 66 H -1.11 0.14 0.09 -0.55 8.28 6.85 1a57A13 THR 66 HA 0.04 -0.07 0.48 -0.75 4.39 4.08 1a57A13 THR 66 HB -0.36 0.23 -0.05 -0.04 4.32 4.10 1a57A13 THR 66 HG23 -0.54 0.02 -0.03 -0.04 1.22 0.62 1a57A13 TRP 67 H 0.01 0.10 0.12 -0.55 7.97 7.65 1a57A13 TRP 67 HA -0.17 0.23 0.80 -0.75 4.62 4.72 1a57A13 TRP 67 HB2 -0.77 0.01 0.05 -0.04 3.23 2.48 1a57A13 TRP 67 HB3 -0.21 0.05 -0.06 -0.04 3.23 2.97 1a57A13 TRP 67 HD1 -0.43 0.03 -0.17 -0.04 7.22 6.60 1a57A13 TRP 67 HE1 -0.22 0.08 -0.11 -0.04 10.20 9.91 1a57A13 TRP 67 HE3 -0.19 -0.06 -0.45 -0.04 7.59 6.85 1a57A13 TRP 67 HZ2 -3.00 0.06 -0.26 -0.04 7.44 4.20 1a57A13 TRP 67 HZ3 -0.18 0.28 -0.10 -0.04 7.13 7.08 1a57A13 TRP 67 HH2 -0.44 -0.22 -0.10 -0.04 7.19 6.39 1a57A13 THR 68 H -0.05 0.38 0.00 -0.55 8.28 8.07 1a57A13 THR 68 HA 0.09 0.19 0.42 -0.75 4.39 4.33 1a57A13 THR 68 HB 0.01 0.13 0.12 -0.04 4.32 4.54 1a57A13 THR 68 HG23 -0.09 -0.04 -0.08 -0.04 1.22 0.98 1a57A13 MET 69 H 0.17 -0.01 -0.67 -0.55 8.47 7.42 1a57A13 MET 69 HA 0.03 0.18 0.34 -0.75 4.52 4.31 1a57A13 MET 69 HB2 0.21 -0.06 -0.04 -0.04 2.15 2.22 1a57A13 MET 69 HB3 0.16 0.14 -0.02 -0.04 2.03 2.27 1a57A13 MET 69 HG2 -0.24 0.08 -0.20 -0.04 2.63 2.24 1a57A13 MET 69 HG3 -0.17 0.12 0.02 -0.04 2.56 2.49 1a57A13 MET 69 HE3 -1.11 0.03 -0.10 -0.04 2.10 0.89 1a57A13 GLU 70 H -0.01 -0.02 0.16 -0.55 8.60 8.18 1a57A13 GLU 70 HA 0.01 0.25 0.56 -0.75 4.29 4.36 1a57A13 GLU 70 HB2 -0.01 0.07 0.13 -0.04 2.09 2.24 1a57A13 GLU 70 HB3 -0.02 -0.23 0.20 -0.04 1.99 1.90 1a57A13 GLU 70 HG2 -0.02 0.01 -0.39 -0.04 2.34 1.90 1a57A13 GLU 70 HG3 -0.00 0.08 0.00 -0.04 2.34 2.37 1a57A13 GLY 71 H -0.08 -0.27 0.05 -0.55 8.43 7.58 1a57A13 GLY 71 HA2 -0.06 0.17 0.30 -0.51 4.01 3.91 1a57A13 GLY 71 HA3 -0.04 0.14 0.44 -0.51 4.01 4.04 1a57A13 ASN 72 H -0.09 -0.00 0.12 -0.55 8.53 8.01 1a57A13 ASN 72 HA -0.33 0.25 0.67 -0.75 4.76 4.60 1a57A13 ASN 72 HB2 -0.04 0.07 0.18 -0.04 2.88 3.04 1a57A13 ASN 72 HB3 -0.07 0.19 0.03 -0.04 2.79 2.90 1a57A13 ASN 72 HD21 -0.01 0.10 -0.07 -0.04 7.03 7.01 1a57A13 ASN 72 HD22 -0.01 -0.00 -0.06 -0.04 7.74 7.62 1a57A13 LYS 73 H -0.13 -0.02 0.17 -0.55 8.42 7.88 1a57A13 LYS 73 HA -0.03 0.22 0.89 -0.75 4.32 4.65 1a57A13 LYS 73 HB2 -0.02 -0.11 0.11 -0.04 1.87 1.81 1a57A13 LYS 73 HB3 0.00 0.07 0.20 -0.04 1.79 2.03 1a57A13 LYS 73 HG2 -0.02 0.19 0.03 -0.04 1.46 1.62 1a57A13 LYS 73 HG3 -0.02 -0.04 -0.19 -0.04 1.46 1.16 1a57A13 LYS 73 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 1a57A13 LYS 73 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.64 1a57A13 LYS 73 HE2 0.00 0.02 0.00 -0.04 2.99 2.98 1a57A13 LYS 73 HE3 -0.00 0.06 -0.01 -0.04 2.99 2.99 1a57A13 LEU 74 H 0.04 0.76 0.12 -0.55 8.37 8.74 1a57A13 LEU 74 HA 0.17 0.11 0.82 -0.75 4.35 4.70 1a57A13 LEU 74 HB2 0.03 -0.09 -0.13 -0.04 1.64 1.41 1a57A13 LEU 74 HB3 -0.00 0.13 0.20 -0.04 1.64 1.93 1a57A13 LEU 74 HG 0.01 0.15 -0.28 -0.04 1.64 1.48 1a57A13 LEU 74 HD13 0.06 -0.00 -0.09 -0.04 0.93 0.86 1a57A13 LEU 74 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.92 1a57A13 VAL 75 H 0.09 0.11 -0.19 -0.55 8.24 7.70 1a57A13 VAL 75 HA 0.06 0.11 0.79 -0.75 4.13 4.34 1a57A13 VAL 75 HB -0.01 -0.04 0.12 -0.04 2.12 2.16 1a57A13 VAL 75 HG13 -0.07 0.03 -0.02 -0.04 0.97 0.87 1a57A13 VAL 75 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 1a57A13 GLY 76 H -0.06 0.36 0.28 -0.55 8.43 8.46 1a57A13 GLY 76 HA2 -0.82 0.15 0.62 -0.51 4.01 3.44 1a57A13 GLY 76 HA3 -2.69 0.12 0.46 -0.51 4.01 1.39 1a57A13 LYS 77 H -1.92 0.16 0.18 -0.55 8.42 6.29 1a57A13 LYS 77 HA -0.04 -0.00 0.80 -0.75 4.32 4.33 1a57A13 LYS 77 HB2 -0.20 0.17 -0.02 -0.04 1.87 1.78 1a57A13 LYS 77 HB3 -0.38 -0.02 -0.16 -0.04 1.79 1.19 1a57A13 LYS 77 HG2 -0.10 0.02 -0.31 -0.04 1.46 1.03 1a57A13 LYS 77 HG3 -0.00 0.06 -0.16 -0.04 1.46 1.31 1a57A13 LYS 77 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.54 1a57A13 LYS 77 HD3 -0.05 0.02 -0.02 -0.04 1.68 1.58 1a57A13 LYS 77 HE2 -0.17 -0.03 -0.08 -0.04 2.99 2.68 1a57A13 LYS 77 HE3 -0.10 -0.00 -0.07 -0.04 2.99 2.78 1a57A13 PHE 78 H 0.37 0.07 0.10 -0.55 8.34 8.33 1a57A13 PHE 78 HA 0.13 0.57 0.74 -0.75 4.62 5.31 1a57A13 PHE 78 HB2 0.22 0.07 -0.15 -0.04 3.15 3.25 1a57A13 PHE 78 HB3 0.19 -0.05 -0.03 -0.04 3.06 3.13 1a57A13 PHE 78 HD2 0.25 0.19 -0.05 -0.04 7.28 7.62 1a57A13 PHE 78 HE2 -0.25 0.01 -0.05 -0.04 7.38 7.05 1a57A13 PHE 78 HZ -1.34 0.00 -0.07 -0.04 7.32 5.87 1a57A13 LYS 79 H 0.23 0.17 0.06 -0.55 8.42 8.32 1a57A13 LYS 79 HA 0.12 -0.13 0.70 -0.75 4.32 4.26 1a57A13 LYS 79 HB2 0.08 0.15 -0.87 -0.04 1.87 1.19 1a57A13 LYS 79 HB3 0.06 0.06 -0.00 -0.04 1.79 1.86 1a57A13 LYS 79 HG2 0.07 -0.00 -0.01 -0.04 1.46 1.49 1a57A13 LYS 79 HG3 0.04 0.11 -0.13 -0.04 1.46 1.44 1a57A13 LYS 79 HD2 0.04 0.03 -0.30 -0.04 1.69 1.42 1a57A13 LYS 79 HD3 0.05 -0.16 -0.67 -0.04 1.68 0.86 1a57A13 LYS 79 HE2 0.04 -0.16 -0.20 -0.04 2.99 2.63 1a57A13 LYS 79 HE3 0.06 0.12 -0.59 -0.04 2.99 2.55 1a57A13 ARG 80 H 0.04 0.01 0.12 -0.55 8.46 8.08 1a57A13 ARG 80 HA 0.04 0.55 0.92 -0.75 4.34 5.10 1a57A13 ARG 80 HB2 0.00 0.08 0.09 -0.04 1.90 2.03 1a57A13 ARG 80 HB3 -0.02 -0.01 0.22 -0.04 1.80 1.96 1a57A13 ARG 80 HG2 0.01 -0.23 0.07 -0.04 1.67 1.47 1a57A13 ARG 80 HG3 0.02 0.14 0.08 -0.04 1.67 1.87 1a57A13 ARG 80 HD2 -0.00 0.03 -0.06 -0.04 3.22 3.14 1a57A13 ARG 80 HD3 0.00 0.08 0.03 -0.04 3.22 3.29 1a57A13 VAL 81 H 0.04 0.69 0.45 -0.55 8.24 8.87 1a57A13 VAL 81 HA 0.03 0.04 0.34 -0.75 4.13 3.78 1a57A13 VAL 81 HB 0.03 -0.01 0.09 -0.04 2.12 2.18 1a57A13 VAL 81 HG13 0.02 0.02 0.00 -0.04 0.97 0.97 1a57A13 VAL 81 HG23 0.03 0.04 0.13 -0.04 0.95 1.11 1a57A13 ASP 82 H 0.02 0.08 -0.46 -0.55 8.40 7.49 1a57A13 ASP 82 HA 0.02 0.08 0.36 -0.75 4.63 4.33 1a57A13 ASP 82 HB2 0.01 -0.01 0.01 -0.04 2.71 2.68 1a57A13 ASP 82 HB3 0.01 0.08 -0.13 -0.04 2.70 2.62 1a57A13 ASN 83 H 0.02 0.36 0.01 -0.55 8.53 8.37 1a57A13 ASN 83 HA 0.02 0.22 0.81 -0.75 4.76 5.06 1a57A13 ASN 83 HB2 0.01 -0.08 0.02 -0.04 2.88 2.79 1a57A13 ASN 83 HB3 0.03 0.06 0.00 -0.04 2.79 2.85 1a57A13 ASN 83 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 1a57A13 ASN 83 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.67 1a57A13 GLY 84 H 0.03 0.24 -0.08 -0.55 8.43 8.08 1a57A13 GLY 84 HA2 0.04 -0.05 0.23 -0.51 4.01 3.72 1a57A13 GLY 84 HA3 0.04 0.20 0.66 -0.51 4.01 4.39 1a57A13 LYS 85 H 0.04 0.08 -0.07 -0.55 8.42 7.92 1a57A13 LYS 85 HA 0.13 0.21 0.35 -0.75 4.32 4.25 1a57A13 LYS 85 HB2 -0.00 0.07 0.08 -0.04 1.87 1.98 1a57A13 LYS 85 HB3 0.02 -0.31 0.29 -0.04 1.79 1.74 1a57A13 LYS 85 HG2 -0.11 -0.11 -0.05 -0.04 1.46 1.14 1a57A13 LYS 85 HG3 -0.13 0.30 -0.43 -0.04 1.46 1.16 1a57A13 LYS 85 HD2 -0.91 0.09 -0.08 -0.04 1.69 0.74 1a57A13 LYS 85 HD3 -0.10 0.05 -0.03 -0.04 1.68 1.56 1a57A13 LYS 85 HE2 -0.10 -0.04 -0.01 -0.04 2.99 2.81 1a57A13 LYS 85 HE3 -0.23 -0.02 -0.03 -0.04 2.99 2.67 1a57A13 GLU 86 H 0.06 -0.36 0.11 -0.55 8.60 7.87 1a57A13 GLU 86 HA 0.12 0.05 0.64 -0.75 4.29 4.34 1a57A13 GLU 86 HB2 0.21 0.06 0.55 -0.04 2.09 2.87 1a57A13 GLU 86 HB3 0.14 0.01 0.20 -0.04 1.99 2.30 1a57A13 GLU 86 HG2 0.08 -0.13 -0.40 -0.04 2.34 1.84 1a57A13 GLU 86 HG3 0.09 0.11 -0.08 -0.04 2.34 2.42 1a57A13 LEU 87 H 0.20 0.62 0.10 -0.55 8.37 8.75 1a57A13 LEU 87 HA 0.23 0.25 0.32 -0.75 4.35 4.39 1a57A13 LEU 87 HB2 0.18 0.07 0.03 -0.04 1.64 1.88 1a57A13 LEU 87 HB3 -0.05 0.06 -0.26 -0.04 1.64 1.34 1a57A13 LEU 87 HG 0.29 -0.01 -0.07 -0.04 1.64 1.81 1a57A13 LEU 87 HD13 -0.13 0.03 -0.08 -0.04 0.93 0.71 1a57A13 LEU 87 HD23 0.16 -0.10 -0.40 -0.04 0.89 0.50 1a57A13 ILE 88 H 0.22 0.29 0.15 -0.55 8.25 8.36 1a57A13 ILE 88 HA 0.40 -0.31 0.59 -0.75 4.18 4.11 1a57A13 ILE 88 HB 0.15 0.22 0.30 -0.04 1.89 2.51 1a57A13 ILE 88 HG12 0.04 -0.04 0.26 -0.04 1.49 1.70 1a57A13 ILE 88 HG13 0.14 -0.02 0.27 -0.04 1.21 1.55 1a57A13 ILE 88 HG23 0.11 0.03 0.14 -0.04 0.93 1.17 1a57A13 ILE 88 HD13 0.05 0.03 0.08 -0.04 0.88 1.00 1a57A13 ALA 89 H 0.42 0.07 0.12 -0.55 8.40 8.47 1a57A13 ALA 89 HA -0.11 0.29 0.52 -0.75 4.34 4.28 1a57A13 ALA 89 HB3 -0.25 -0.00 0.11 -0.04 1.41 1.23 1a57A13 VAL 90 H 0.09 0.33 -0.36 -0.55 8.24 7.75 1a57A13 VAL 90 HA 0.12 0.13 0.52 -0.75 4.13 4.14 1a57A13 VAL 90 HB 0.05 -0.01 0.20 -0.04 2.12 2.32 1a57A13 VAL 90 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.85 1a57A13 VAL 90 HG23 0.06 0.02 0.07 -0.04 0.95 1.05 1a57A13 ARG 91 H 0.07 0.26 0.35 -0.55 8.46 8.58 1a57A13 ARG 91 HA 0.00 0.18 0.77 -0.75 4.34 4.54 1a57A13 ARG 91 HB2 -0.04 0.14 -0.11 -0.04 1.90 1.85 1a57A13 ARG 91 HB3 -0.01 0.00 -0.07 -0.04 1.80 1.69 1a57A13 ARG 91 HG2 -0.05 -0.06 0.04 -0.04 1.67 1.56 1a57A13 ARG 91 HG3 -0.08 0.13 -0.12 -0.04 1.67 1.56 1a57A13 ARG 91 HD2 -0.03 -0.23 0.02 -0.04 3.22 2.94 1a57A13 ARG 91 HD3 -0.01 0.03 -0.19 -0.04 3.22 3.01 1a57A13 GLU 92 H 0.01 0.05 -0.09 -0.55 8.60 8.02 1a57A13 GLU 92 HA -0.01 0.04 0.50 -0.75 4.29 4.07 1a57A13 GLU 92 HB2 0.01 0.12 0.06 -0.04 2.09 2.24 1a57A13 GLU 92 HB3 0.00 0.03 0.29 -0.04 1.99 2.27 1a57A13 GLU 92 HG2 0.01 0.11 -0.62 -0.04 2.34 1.80 1a57A13 GLU 92 HG3 0.01 -0.13 -0.26 -0.04 2.34 1.92 1a57A13 ILE 93 H 0.07 0.13 0.01 -0.55 8.25 7.91 1a57A13 ILE 93 HA 0.08 -0.21 0.33 -0.75 4.18 3.62 1a57A13 ILE 93 HB 0.36 0.04 0.12 -0.04 1.89 2.37 1a57A13 ILE 93 HG12 0.45 0.04 -0.06 -0.04 1.49 1.88 1a57A13 ILE 93 HG13 0.18 0.09 -0.14 -0.04 1.21 1.30 1a57A13 ILE 93 HG23 0.04 0.06 0.11 -0.04 0.93 1.10 1a57A13 ILE 93 HD13 0.23 0.01 -0.55 -0.04 0.88 0.54 1a57A13 SER 94 H 0.05 -0.18 0.18 -0.55 8.46 7.97 1a57A13 SER 94 HA 0.04 0.22 0.65 -0.75 4.49 4.65 1a57A13 SER 94 HB2 0.03 -0.26 0.23 -0.04 3.95 3.92 1a57A13 SER 94 HB3 0.03 0.04 0.06 -0.04 3.93 4.01 1a57A13 GLY 95 H 0.06 -0.08 0.02 -0.55 8.43 7.89 1a57A13 GLY 95 HA2 0.05 0.20 0.51 -0.51 4.01 4.26 1a57A13 GLY 95 HA3 0.05 -0.09 0.38 -0.51 4.01 3.84 1a57A13 ASN 96 H 0.08 0.07 -0.06 -0.55 8.53 8.08 1a57A13 ASN 96 HA 0.14 0.27 0.60 -0.75 4.76 5.01 1a57A13 ASN 96 HB2 0.05 -0.01 -0.21 -0.04 2.88 2.67 1a57A13 ASN 96 HB3 0.05 -0.03 0.17 -0.04 2.79 2.94 1a57A13 ASN 96 HD21 0.02 -0.04 0.00 -0.04 7.03 6.97 1a57A13 ASN 96 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 1a57A13 GLU 97 H 0.20 0.08 -0.36 -0.55 8.60 7.96 1a57A13 GLU 97 HA 0.51 0.17 0.38 -0.75 4.29 4.59 1a57A13 GLU 97 HB2 0.14 0.04 0.13 -0.04 2.09 2.35 1a57A13 GLU 97 HB3 0.19 -0.06 0.26 -0.04 1.99 2.35 1a57A13 GLU 97 HG2 0.08 0.18 0.01 -0.04 2.34 2.57 1a57A13 GLU 97 HG3 0.10 0.26 -0.58 -0.04 2.34 2.08 1a57A13 LEU 98 H 0.08 0.18 -0.11 -0.55 8.37 7.97 1a57A13 LEU 98 HA -0.02 -0.14 0.31 -0.75 4.35 3.75 1a57A13 LEU 98 HB2 -0.38 0.28 0.29 -0.04 1.64 1.79 1a57A13 LEU 98 HB3 -0.40 0.08 -0.14 -0.04 1.64 1.13 1a57A13 LEU 98 HG -0.09 -0.18 -0.13 -0.04 1.64 1.20 1a57A13 LEU 98 HD13 -0.26 0.02 -0.06 -0.04 0.93 0.58 1a57A13 LEU 98 HD23 -0.21 0.01 -0.41 -0.04 0.89 0.24 1a57A13 ILE 99 H -0.01 0.05 0.08 -0.55 8.25 7.81 1a57A13 ILE 99 HA -0.06 0.08 0.39 -0.75 4.18 3.83 1a57A13 ILE 99 HB -0.03 -0.07 0.15 -0.04 1.89 1.90 1a57A13 ILE 99 HG12 -0.03 0.07 -0.02 -0.04 1.49 1.47 1a57A13 ILE 99 HG13 -0.05 0.04 0.01 -0.04 1.21 1.17 1a57A13 ILE 99 HG23 -0.05 0.02 -0.35 -0.04 0.93 0.50 1a57A13 ILE 99 HD13 -0.00 -0.01 0.05 -0.04 0.88 0.87 1a57A13 GLN 100 H -0.06 -0.03 -0.11 -0.55 8.47 7.73 1a57A13 GLN 100 HA -0.12 -0.06 0.20 -0.75 4.36 3.63 1a57A13 GLN 100 HB2 -0.17 -0.06 -0.08 -0.04 2.15 1.81 1a57A13 GLN 100 HB3 -0.07 0.36 0.10 -0.04 2.02 2.37 1a57A13 GLN 100 HG2 -0.14 0.02 -0.02 -0.04 2.40 2.22 1a57A13 GLN 100 HG3 -0.28 0.00 -0.21 -0.04 2.39 1.86 1a57A13 GLN 100 HE21 -1.17 0.03 -0.30 -0.04 6.97 5.49 1a57A13 GLN 100 HE22 -0.52 -0.04 -0.13 -0.04 7.69 6.97 1a57A13 THR 101 H -0.08 0.20 -0.06 -0.55 8.28 7.80 1a57A13 THR 101 HA -0.01 0.10 0.58 -0.75 4.39 4.30 1a57A13 THR 101 HB 0.02 -0.01 0.04 -0.04 4.32 4.33 1a57A13 THR 101 HG23 0.04 0.02 -0.33 -0.04 1.22 0.91 1a57A13 TYR 102 H 0.13 0.29 -0.02 -0.55 8.29 8.14 1a57A13 TYR 102 HA 0.09 0.33 0.65 -0.75 4.56 4.87 1a57A13 TYR 102 HB2 0.05 0.10 0.19 -0.04 3.06 3.36 1a57A13 TYR 102 HB3 0.05 -0.03 0.05 -0.04 2.98 3.01 1a57A13 TYR 102 HD2 0.04 0.12 -0.02 -0.04 7.15 7.24 1a57A13 TYR 102 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.71 1a57A13 THR 103 H 0.13 0.60 0.07 -0.55 8.28 8.53 1a57A13 THR 103 HA 0.12 0.16 0.55 -0.75 4.39 4.46 1a57A13 THR 103 HB 0.11 -0.07 0.18 -0.04 4.32 4.49 1a57A13 THR 103 HG23 0.07 -0.01 -0.04 -0.04 1.22 1.19 1a57A13 TYR 104 H 0.21 0.39 0.45 -0.55 8.29 8.80 1a57A13 TYR 104 HA 0.08 0.15 0.69 -0.75 4.56 4.73 1a57A13 TYR 104 HB2 0.10 0.01 0.02 -0.04 3.06 3.15 1a57A13 TYR 104 HB3 0.06 -0.04 0.24 -0.04 2.98 3.20 1a57A13 TYR 104 HD2 0.03 0.01 0.04 -0.04 7.15 7.20 1a57A13 TYR 104 HE2 0.01 0.04 -0.00 -0.04 6.85 6.86 1a57A13 GLU 105 H 0.26 0.22 0.18 -0.55 8.60 8.71 1a57A13 GLU 105 HA 0.03 -0.03 0.34 -0.75 4.29 3.88 1a57A13 GLU 105 HB2 0.17 0.33 0.29 -0.04 2.09 2.85 1a57A13 GLU 105 HB3 -0.18 0.00 0.16 -0.04 1.99 1.93 1a57A13 GLU 105 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.25 1a57A13 GLU 105 HG3 0.04 -0.00 0.09 -0.04 2.34 2.43 1a57A13 GLY 106 H -0.01 -0.00 -0.12 -0.55 8.43 7.75 1a57A13 GLY 106 HA2 -0.03 -0.05 0.31 -0.51 4.01 3.72 1a57A13 GLY 106 HA3 -0.07 0.18 0.87 -0.51 4.01 4.48 1a57A13 VAL 107 H -0.04 0.32 0.11 -0.55 8.24 8.08 1a57A13 VAL 107 HA -0.02 0.11 0.84 -0.75 4.13 4.31 1a57A13 VAL 107 HB -0.12 0.23 0.06 -0.04 2.12 2.25 1a57A13 VAL 107 HG13 0.04 -0.08 -0.13 -0.04 0.97 0.75 1a57A13 VAL 107 HG23 -0.09 0.01 -0.13 -0.04 0.95 0.70 1a57A13 GLU 108 H 0.01 0.23 0.02 -0.55 8.60 8.31 1a57A13 GLU 108 HA 0.05 0.18 0.89 -0.75 4.29 4.65 1a57A13 GLU 108 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 1a57A13 GLU 108 HB3 0.01 -0.02 0.13 -0.04 1.99 2.08 1a57A13 GLU 108 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.28 1a57A13 GLU 108 HG3 0.02 0.01 -0.32 -0.04 2.34 2.01 1a57A13 ALA 109 H 0.09 0.26 -0.28 -0.55 8.40 7.92 1a57A13 ALA 109 HA 0.03 0.12 0.75 -0.75 4.34 4.49 1a57A13 ALA 109 HB3 0.09 0.03 0.12 -0.04 1.41 1.61 1a57A13 LYS 110 H 0.01 0.22 0.07 -0.55 8.42 8.16 1a57A13 LYS 110 HA 0.02 0.06 0.58 -0.75 4.32 4.22 1a57A13 LYS 110 HB2 -0.05 0.00 -0.16 -0.04 1.87 1.62 1a57A13 LYS 110 HB3 -0.07 0.04 -0.17 -0.04 1.79 1.54 1a57A13 LYS 110 HG2 -0.02 -0.09 -0.25 -0.04 1.46 1.06 1a57A13 LYS 110 HG3 0.01 -0.08 -0.28 -0.04 1.46 1.07 1a57A13 LYS 110 HD2 -0.02 -0.04 -0.08 -0.04 1.69 1.50 1a57A13 LYS 110 HD3 -0.00 -0.01 -0.08 -0.04 1.68 1.55 1a57A13 LYS 110 HE2 0.00 0.23 0.03 -0.04 2.99 3.22 1a57A13 LYS 110 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.93 1a57A13 ARG 111 H -0.13 0.49 0.07 -0.55 8.46 8.33 1a57A13 ARG 111 HA -0.24 0.10 0.78 -0.75 4.34 4.22 1a57A13 ARG 111 HB2 -0.40 0.05 0.10 -0.04 1.90 1.60 1a57A13 ARG 111 HB3 -0.32 0.01 0.04 -0.04 1.80 1.49 1a57A13 ARG 111 HG2 0.03 0.07 -0.17 -0.04 1.67 1.56 1a57A13 ARG 111 HG3 0.10 -0.04 -0.18 -0.04 1.67 1.51 1a57A13 ARG 111 HD2 0.27 -0.01 -0.03 -0.04 3.22 3.40 1a57A13 ARG 111 HD3 0.39 -0.00 -0.01 -0.04 3.22 3.55 1a57A13 ILE 112 H -0.31 0.15 0.08 -0.55 8.25 7.61 1a57A13 ILE 112 HA -0.25 0.09 0.82 -0.75 4.18 4.08 1a57A13 ILE 112 HB -0.12 -0.03 0.06 -0.04 1.89 1.76 1a57A13 ILE 112 HG12 -0.03 0.06 -0.03 -0.04 1.49 1.45 1a57A13 ILE 112 HG13 -0.07 -0.03 0.12 -0.04 1.21 1.20 1a57A13 ILE 112 HG23 -0.07 0.01 0.00 -0.04 0.93 0.83 1a57A13 ILE 112 HD13 -0.03 -0.03 -0.00 -0.04 0.88 0.78 1a57A13 PHE 113 H -0.07 0.16 0.19 -0.55 8.34 8.07 1a57A13 PHE 113 HA 0.01 0.14 0.70 -0.75 4.62 4.72 1a57A13 PHE 113 HB2 -0.00 0.12 0.14 -0.04 3.15 3.37 1a57A13 PHE 113 HB3 0.02 -0.14 0.21 -0.04 3.06 3.11 1a57A13 PHE 113 HD2 -0.02 0.06 0.02 -0.04 7.28 7.30 1a57A13 PHE 113 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 1a57A13 PHE 113 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.24 1a57A13 LYS 114 H 0.26 0.22 0.11 -0.55 8.42 8.46 1a57A13 LYS 114 HA 0.22 -0.06 0.37 -0.75 4.32 4.09 1a57A13 LYS 114 HB2 0.12 0.03 0.20 -0.04 1.87 2.18 1a57A13 LYS 114 HB3 0.11 0.24 -0.08 -0.04 1.79 2.02 1a57A13 LYS 114 HG2 0.06 0.04 -0.06 -0.04 1.46 1.46 1a57A13 LYS 114 HG3 0.08 0.04 -0.16 -0.04 1.46 1.38 1a57A13 LYS 114 HD2 0.14 -0.15 -0.07 -0.04 1.69 1.57 1a57A13 LYS 114 HD3 0.11 0.15 -0.32 -0.04 1.68 1.58 1a57A13 LYS 114 HE2 0.05 -0.16 0.05 -0.04 2.99 2.89 1a57A13 LYS 114 HE3 0.02 0.18 0.01 -0.04 2.99 3.16 1a57A13 LYS 115 H 0.12 0.20 0.08 -0.55 8.42 8.26 1a57A13 LYS 115 HA 0.16 0.06 0.89 -0.75 4.32 4.67 1a57A13 LYS 115 HB2 -0.04 -0.00 -0.10 -0.04 1.87 1.69 1a57A13 LYS 115 HB3 -0.23 0.14 0.17 -0.04 1.79 1.83 1a57A13 LYS 115 HG2 -0.74 0.05 0.17 -0.04 1.46 0.90 1a57A13 LYS 115 HG3 -2.72 0.10 0.08 -0.04 1.46 -1.13 1a57A13 LYS 115 HD2 -0.73 0.03 -0.02 -0.04 1.69 0.93 1a57A13 LYS 115 HD3 -0.49 -0.04 0.06 -0.04 1.68 1.17 1a57A13 LYS 115 HE2 -0.93 0.10 -0.01 -0.04 2.99 2.11 1a57A13 LYS 115 HE3 -1.68 0.02 -0.06 -0.04 2.99 1.23 1a57A13 GLU 116 H -0.25 0.26 0.06 -0.55 8.60 8.12 1a57A13 GLU 116 HA -0.07 0.19 0.55 -0.75 4.29 4.21 1a57A13 GLU 116 HB2 -0.16 0.05 0.03 -0.04 2.09 1.96 1a57A13 GLU 116 HB3 -0.10 0.07 -0.03 -0.04 1.99 1.89 1a57A13 GLU 116 HG2 -0.24 -0.20 -0.47 -0.04 2.34 1.39 1a57A13 GLU 116 HG3 -0.21 0.06 -0.18 -0.04 2.34 1.97