============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 2 1.000 11.063 -11.039 -15.272 -99.200 -91.000 TRP 6 1.040 9.124 -3.418 -9.091 -99.200 -91.000 TRP6 6 1.020 10.970 -2.976 -10.551 -99.200 -91.000 TYR 14 0.840 -1.173 7.961 -12.979 -99.200 -91.000 PHE 17 1.000 -5.573 6.749 -15.607 -99.200 -91.000 HIS 33 0.900 3.661 17.145 -4.865 -99.200 -91.000 PHE 47 1.000 2.650 -13.875 -11.561 -99.200 -91.000 PHE 55 1.000 -4.317 8.177 -3.672 -99.200 -91.000 PHE 62 1.000 -0.127 -10.504 -10.362 -99.200 -91.000 PHE 68 1.000 -6.950 -8.037 -8.300 -99.200 -91.000 TYR 70 0.840 -6.295 0.051 -6.339 -99.200 -91.000 TRP 82 1.040 -3.009 -7.481 -11.925 -99.200 -91.000 TRP6 82 1.020 -2.150 -6.301 -13.817 -99.200 -91.000 PHE 93 1.000 -7.716 -3.729 -11.298 -99.200 -91.000 TYR 117 0.840 -2.982 1.555 -13.088 -99.200 -91.000 TYR 119 0.840 -12.429 5.559 -15.761 -99.200 -91.000 PHE 128 1.000 5.053 2.097 -10.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ifbA3 ALA 1 HA 0.04 -0.03 -0.06 -0.75 4.34 3.54 3ifbA3 ALA 1 HB3 -0.10 -0.01 -0.06 -0.04 1.41 1.20 3ifbA3 PHE 2 H 0.23 0.11 -0.09 -0.55 8.34 8.04 3ifbA3 PHE 2 HA 0.12 0.15 0.77 -0.75 4.62 4.90 3ifbA3 PHE 2 HB2 0.16 -0.03 0.15 -0.04 3.15 3.39 3ifbA3 PHE 2 HB3 0.08 0.02 0.08 -0.04 3.06 3.19 3ifbA3 PHE 2 HD2 0.11 0.04 -0.05 -0.04 7.28 7.34 3ifbA3 PHE 2 HE2 0.07 0.00 -0.00 -0.04 7.38 7.41 3ifbA3 PHE 2 HZ 0.05 0.01 0.01 -0.04 7.32 7.35 3ifbA3 ASP 3 H 0.28 0.21 0.04 -0.55 8.40 8.39 3ifbA3 ASP 3 HA 0.07 0.19 0.63 -0.75 4.63 4.77 3ifbA3 ASP 3 HB2 0.02 -0.02 0.07 -0.04 2.71 2.74 3ifbA3 ASP 3 HB3 -0.01 0.05 0.08 -0.04 2.70 2.78 3ifbA3 SER 4 H -0.08 0.60 0.34 -0.55 8.46 8.77 3ifbA3 SER 4 HA -0.37 0.13 0.63 -0.75 4.49 4.12 3ifbA3 SER 4 HB2 -1.63 -0.10 -0.29 -0.04 3.95 1.89 3ifbA3 SER 4 HB3 -1.68 -0.01 -0.12 -0.04 3.93 2.07 3ifbA3 THR 5 H -0.39 0.19 0.04 -0.55 8.28 7.57 3ifbA3 THR 5 HA -0.09 0.15 0.85 -0.75 4.39 4.54 3ifbA3 THR 5 HB -0.10 -0.09 0.27 -0.04 4.32 4.37 3ifbA3 THR 5 HG23 -0.01 0.04 0.06 -0.04 1.22 1.27 3ifbA3 TRP 6 H 0.11 0.05 -0.38 -0.55 7.97 7.20 3ifbA3 TRP 6 HA 0.06 0.08 0.48 -0.75 4.62 4.48 3ifbA3 TRP 6 HB2 0.01 -0.07 -0.16 -0.04 3.23 2.97 3ifbA3 TRP 6 HB3 0.15 -0.00 0.03 -0.04 3.23 3.36 3ifbA3 TRP 6 HD1 -0.05 -0.01 -0.30 -0.04 7.22 6.83 3ifbA3 TRP 6 HE1 -0.01 -0.01 -0.30 -0.04 10.20 9.84 3ifbA3 TRP 6 HE3 0.09 0.01 -0.52 -0.04 7.59 7.13 3ifbA3 TRP 6 HZ2 0.01 -0.02 -0.25 -0.04 7.44 7.14 3ifbA3 TRP 6 HZ3 0.04 0.09 0.02 -0.04 7.13 7.23 3ifbA3 TRP 6 HH2 0.03 0.09 -0.40 -0.04 7.19 6.87 3ifbA3 LYS 7 H 0.46 0.30 0.40 -0.55 8.42 9.02 3ifbA3 LYS 7 HA 0.27 0.00 0.75 -0.75 4.32 4.59 3ifbA3 LYS 7 HB2 0.08 0.11 0.11 -0.04 1.87 2.12 3ifbA3 LYS 7 HB3 0.10 0.09 -0.01 -0.04 1.79 1.93 3ifbA3 LYS 7 HG2 0.15 0.09 0.12 -0.04 1.46 1.78 3ifbA3 LYS 7 HG3 0.10 -0.16 -0.11 -0.04 1.46 1.25 3ifbA3 LYS 7 HD2 0.04 0.15 -0.05 -0.04 1.69 1.79 3ifbA3 LYS 7 HD3 0.04 -0.07 -0.10 -0.04 1.68 1.51 3ifbA3 LYS 7 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 3ifbA3 LYS 7 HE3 0.01 0.09 -0.05 -0.04 2.99 3.00 3ifbA3 VAL 8 H 0.09 0.42 0.33 -0.55 8.24 8.53 3ifbA3 VAL 8 HA -0.88 0.03 0.99 -0.75 4.13 3.52 3ifbA3 VAL 8 HB -0.36 0.06 0.11 -0.04 2.12 1.89 3ifbA3 VAL 8 HG13 -0.20 -0.03 -0.02 -0.04 0.97 0.69 3ifbA3 VAL 8 HG23 -1.01 -0.03 0.06 -0.04 0.95 -0.07 3ifbA3 ASP 9 H -0.32 0.33 0.48 -0.55 8.40 8.34 3ifbA3 ASP 9 HA -0.11 0.18 0.79 -0.75 4.63 4.73 3ifbA3 ASP 9 HB2 -0.07 -0.02 0.03 -0.04 2.71 2.60 3ifbA3 ASP 9 HB3 -0.05 -0.01 0.10 -0.04 2.70 2.70 3ifbA3 ARG 10 H -0.34 0.38 0.39 -0.55 8.46 8.35 3ifbA3 ARG 10 HA -0.15 0.16 0.73 -0.75 4.34 4.32 3ifbA3 ARG 10 HB2 -0.13 -0.00 -0.29 -0.04 1.90 1.44 3ifbA3 ARG 10 HB3 -0.16 -0.12 -0.00 -0.04 1.80 1.48 3ifbA3 ARG 10 HG2 -0.08 -0.03 -0.01 -0.04 1.67 1.51 3ifbA3 ARG 10 HG3 -0.09 -0.03 0.21 -0.04 1.67 1.72 3ifbA3 ARG 10 HD2 -0.06 -0.04 -0.04 -0.04 3.22 3.03 3ifbA3 ARG 10 HD3 -0.05 -0.01 0.03 -0.04 3.22 3.15 3ifbA3 SER 11 H -0.12 0.26 0.25 -0.55 8.46 8.31 3ifbA3 SER 11 HA -0.26 0.18 0.99 -0.75 4.49 4.65 3ifbA3 SER 11 HB2 -0.01 -0.09 -0.05 -0.04 3.95 3.76 3ifbA3 SER 11 HB3 -0.37 0.04 0.10 -0.04 3.93 3.65 3ifbA3 GLU 12 H -0.01 0.77 0.45 -0.55 8.60 9.27 3ifbA3 GLU 12 HA 0.02 0.17 0.97 -0.75 4.29 4.70 3ifbA3 GLU 12 HB2 0.02 -0.09 0.09 -0.04 2.09 2.07 3ifbA3 GLU 12 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 3ifbA3 GLU 12 HG2 -0.03 0.05 -0.36 -0.04 2.34 1.96 3ifbA3 GLU 12 HG3 -0.04 0.11 -0.17 -0.04 2.34 2.19 3ifbA3 ASN 13 H 0.05 0.21 0.19 -0.55 8.53 8.43 3ifbA3 ASN 13 HA 0.06 0.01 0.38 -0.75 4.76 4.45 3ifbA3 ASN 13 HB2 0.05 0.03 0.17 -0.04 2.88 3.08 3ifbA3 ASN 13 HB3 0.07 0.16 0.12 -0.04 2.79 3.11 3ifbA3 ASN 13 HD21 0.06 0.08 0.11 -0.04 7.03 7.24 3ifbA3 ASN 13 HD22 0.05 -0.02 0.08 -0.04 7.74 7.81 3ifbA3 TYR 14 H 0.17 0.10 -0.53 -0.55 8.29 7.49 3ifbA3 TYR 14 HA 0.17 0.16 0.31 -0.75 4.56 4.44 3ifbA3 TYR 14 HB2 -0.01 0.03 -0.03 -0.04 3.06 3.02 3ifbA3 TYR 14 HB3 0.02 0.03 -0.09 -0.04 2.98 2.90 3ifbA3 TYR 14 HD2 -0.02 0.05 -0.03 -0.04 7.15 7.10 3ifbA3 TYR 14 HE2 -0.14 0.00 -0.10 -0.04 6.85 6.57 3ifbA3 ASP 15 H 0.08 0.02 -0.25 -0.55 8.40 7.70 3ifbA3 ASP 15 HA 0.02 0.18 0.66 -0.75 4.63 4.74 3ifbA3 ASP 15 HB2 0.03 0.07 -0.01 -0.04 2.71 2.76 3ifbA3 ASP 15 HB3 0.06 0.05 -0.00 -0.04 2.70 2.77 3ifbA3 LYS 16 H 0.02 0.04 -0.07 -0.55 8.42 7.86 3ifbA3 LYS 16 HA -0.04 0.12 0.42 -0.75 4.32 4.07 3ifbA3 LYS 16 HB2 0.02 -0.04 0.09 -0.04 1.87 1.90 3ifbA3 LYS 16 HB3 0.03 0.11 0.00 -0.04 1.79 1.90 3ifbA3 LYS 16 HG2 0.01 0.05 -0.08 -0.04 1.46 1.39 3ifbA3 LYS 16 HG3 -0.03 0.00 -0.12 -0.04 1.46 1.28 3ifbA3 LYS 16 HD2 -0.01 0.05 -0.03 -0.04 1.69 1.66 3ifbA3 LYS 16 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 3ifbA3 LYS 16 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 3ifbA3 LYS 16 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 3ifbA3 PHE 17 H 0.06 0.31 -0.25 -0.55 8.34 7.91 3ifbA3 PHE 17 HA -0.10 0.05 0.17 -0.75 4.62 3.98 3ifbA3 PHE 17 HB2 -0.07 0.12 -0.16 -0.04 3.15 3.00 3ifbA3 PHE 17 HB3 -0.24 0.02 0.06 -0.04 3.06 2.85 3ifbA3 PHE 17 HD2 -0.51 0.06 -0.21 -0.04 7.28 6.58 3ifbA3 PHE 17 HE2 -0.03 -0.07 -0.21 -0.04 7.38 7.02 3ifbA3 PHE 17 HZ -0.02 -0.03 -0.17 -0.04 7.32 7.06 3ifbA3 MET 18 H -0.22 0.24 -0.58 -0.55 8.47 7.37 3ifbA3 MET 18 HA -0.58 0.02 0.53 -0.75 4.52 3.74 3ifbA3 MET 18 HB2 -0.12 0.08 0.19 -0.04 2.15 2.26 3ifbA3 MET 18 HB3 -0.11 -0.06 -0.05 -0.04 2.03 1.76 3ifbA3 MET 18 HG2 -0.13 -0.07 -0.02 -0.04 2.63 2.38 3ifbA3 MET 18 HG3 -0.66 0.09 0.05 -0.04 2.56 2.00 3ifbA3 MET 18 HE3 0.36 -0.02 -0.03 -0.04 2.10 2.37 3ifbA3 GLU 19 H -0.16 0.61 -0.13 -0.55 8.60 8.37 3ifbA3 GLU 19 HA -0.13 0.12 0.13 -0.75 4.29 3.65 3ifbA3 GLU 19 HB2 -0.07 -0.11 0.03 -0.04 2.09 1.90 3ifbA3 GLU 19 HB3 -0.10 0.10 0.15 -0.04 1.99 2.09 3ifbA3 GLU 19 HG2 -0.09 0.04 -0.44 -0.04 2.34 1.81 3ifbA3 GLU 19 HG3 -0.08 -0.02 -0.11 -0.04 2.34 2.09 3ifbA3 LYS 20 H -0.38 0.19 -1.04 -0.55 8.42 6.64 3ifbA3 LYS 20 HA -0.18 0.11 0.30 -0.75 4.32 3.81 3ifbA3 LYS 20 HB2 -0.14 0.08 -0.07 -0.04 1.87 1.70 3ifbA3 LYS 20 HB3 -0.27 0.00 -0.02 -0.04 1.79 1.46 3ifbA3 LYS 20 HG2 -0.01 -0.04 -0.13 -0.04 1.46 1.24 3ifbA3 LYS 20 HG3 0.06 -0.10 -0.09 -0.04 1.46 1.28 3ifbA3 LYS 20 HD2 -0.02 0.04 0.03 -0.04 1.69 1.70 3ifbA3 LYS 20 HD3 -0.04 -0.00 -0.08 -0.04 1.68 1.51 3ifbA3 LYS 20 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 3ifbA3 LYS 20 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 3ifbA3 MET 21 H -0.85 0.60 0.11 -0.55 8.47 7.79 3ifbA3 MET 21 HA -2.30 -0.06 0.56 -0.75 4.52 1.97 3ifbA3 MET 21 HB2 -0.98 -0.05 0.10 -0.04 2.15 1.17 3ifbA3 MET 21 HB3 -0.70 0.14 0.22 -0.04 2.03 1.64 3ifbA3 MET 21 HG2 -0.40 -0.11 -0.30 -0.04 2.63 1.77 3ifbA3 MET 21 HG3 -0.48 0.00 -0.02 -0.04 2.56 2.02 3ifbA3 MET 21 HE3 -0.08 -0.00 -0.07 -0.04 2.10 1.91 3ifbA3 GLY 22 H -0.38 0.38 -0.76 -0.55 8.43 7.13 3ifbA3 GLY 22 HA2 -0.14 0.02 0.35 -0.51 4.01 3.73 3ifbA3 GLY 22 HA3 -0.20 -0.07 0.11 -0.51 4.01 3.34 3ifbA3 VAL 23 H -0.25 0.07 -0.21 -0.55 8.24 7.31 3ifbA3 VAL 23 HA -0.12 -0.07 0.27 -0.75 4.13 3.45 3ifbA3 VAL 23 HB -0.20 0.19 -0.50 -0.04 2.12 1.58 3ifbA3 VAL 23 HG13 -0.05 0.05 -0.52 -0.04 0.97 0.41 3ifbA3 VAL 23 HG23 -0.17 -0.01 -0.10 -0.04 0.95 0.63 3ifbA3 ASN 24 H -0.05 -0.04 0.15 -0.55 8.53 8.04 3ifbA3 ASN 24 HA -0.05 0.34 0.63 -0.75 4.76 4.93 3ifbA3 ASN 24 HB2 -0.03 0.04 0.17 -0.04 2.88 3.02 3ifbA3 ASN 24 HB3 -0.04 0.14 0.12 -0.04 2.79 2.97 3ifbA3 ASN 24 HD21 -0.02 0.10 0.06 -0.04 7.03 7.12 3ifbA3 ASN 24 HD22 0.00 0.03 -0.01 -0.04 7.74 7.72 3ifbA3 ILE 25 H -0.02 0.24 0.16 -0.55 8.25 8.08 3ifbA3 ILE 25 HA -0.02 0.10 0.30 -0.75 4.18 3.81 3ifbA3 ILE 25 HB -0.01 0.07 0.12 -0.04 1.89 2.04 3ifbA3 ILE 25 HG12 0.01 -0.01 -0.27 -0.04 1.49 1.17 3ifbA3 ILE 25 HG13 0.00 -0.05 -0.03 -0.04 1.21 1.09 3ifbA3 ILE 25 HG23 -0.01 0.01 0.08 -0.04 0.93 0.97 3ifbA3 ILE 25 HD13 0.00 0.02 -0.02 -0.04 0.88 0.84 3ifbA3 VAL 26 H 0.00 0.10 -0.30 -0.55 8.24 7.49 3ifbA3 VAL 26 HA 0.02 0.10 0.27 -0.75 4.13 3.76 3ifbA3 VAL 26 HB 0.02 0.06 0.01 -0.04 2.12 2.17 3ifbA3 VAL 26 HG13 0.02 0.01 0.04 -0.04 0.97 1.01 3ifbA3 VAL 26 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 3ifbA3 LYS 27 H 0.01 0.24 -0.28 -0.55 8.42 7.83 3ifbA3 LYS 27 HA 0.11 0.09 0.66 -0.75 4.32 4.42 3ifbA3 LYS 27 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.88 3ifbA3 LYS 27 HB3 -0.04 -0.03 0.03 -0.04 1.79 1.71 3ifbA3 LYS 27 HG2 -0.13 -0.03 0.00 -0.04 1.46 1.27 3ifbA3 LYS 27 HG3 0.08 -0.01 0.09 -0.04 1.46 1.57 3ifbA3 LYS 27 HD2 0.25 0.03 -0.04 -0.04 1.69 1.89 3ifbA3 LYS 27 HD3 0.09 -0.01 -0.09 -0.04 1.68 1.63 3ifbA3 LYS 27 HE2 -0.01 -0.10 -0.04 -0.04 2.99 2.80 3ifbA3 LYS 27 HE3 0.08 0.10 -0.07 -0.04 2.99 3.06 3ifbA3 ARG 28 H 0.02 0.49 -0.37 -0.55 8.46 8.05 3ifbA3 ARG 28 HA 0.09 0.07 0.81 -0.75 4.34 4.56 3ifbA3 ARG 28 HB2 0.03 -0.08 0.11 -0.04 1.90 1.92 3ifbA3 ARG 28 HB3 -0.01 -0.00 0.02 -0.04 1.80 1.76 3ifbA3 ARG 28 HG2 0.02 0.25 0.07 -0.04 1.67 1.96 3ifbA3 ARG 28 HG3 0.02 -0.07 -0.14 -0.04 1.67 1.44 3ifbA3 ARG 28 HD2 -0.03 0.03 -0.08 -0.04 3.22 3.10 3ifbA3 ARG 28 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 3ifbA3 LYS 29 H 0.05 0.29 -0.08 -0.55 8.42 8.12 3ifbA3 LYS 29 HA 0.07 0.07 0.59 -0.75 4.32 4.30 3ifbA3 LYS 29 HB2 0.04 0.03 0.16 -0.04 1.87 2.06 3ifbA3 LYS 29 HB3 0.04 0.03 -0.00 -0.04 1.79 1.82 3ifbA3 LYS 29 HG2 0.02 0.00 -0.00 -0.04 1.46 1.44 3ifbA3 LYS 29 HG3 0.04 0.01 0.02 -0.04 1.46 1.48 3ifbA3 LYS 29 HD2 0.04 -0.12 -0.19 -0.04 1.69 1.38 3ifbA3 LYS 29 HD3 0.02 0.11 -0.03 -0.04 1.68 1.74 3ifbA3 LYS 29 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.91 3ifbA3 LYS 29 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 3ifbA3 LEU 30 H 0.09 0.61 -0.03 -0.55 8.37 8.50 3ifbA3 LEU 30 HA 0.07 0.11 0.39 -0.75 4.35 4.17 3ifbA3 LEU 30 HB2 0.19 -0.02 0.06 -0.04 1.64 1.82 3ifbA3 LEU 30 HB3 0.14 0.00 -0.10 -0.04 1.64 1.64 3ifbA3 LEU 30 HG 0.07 -0.03 -0.02 -0.04 1.64 1.61 3ifbA3 LEU 30 HD13 0.09 -0.00 -0.11 -0.04 0.93 0.87 3ifbA3 LEU 30 HD23 0.05 0.02 -0.03 -0.04 0.89 0.89 3ifbA3 ALA 31 H 0.17 0.26 -0.56 -0.55 8.40 7.73 3ifbA3 ALA 31 HA 0.17 -0.07 0.23 -0.75 4.34 3.92 3ifbA3 ALA 31 HB3 0.23 0.01 0.08 -0.04 1.41 1.69 3ifbA3 ALA 32 H 0.10 0.63 -0.31 -0.55 8.40 8.28 3ifbA3 ALA 32 HA 0.01 -0.08 0.28 -0.75 4.34 3.79 3ifbA3 ALA 32 HB3 0.11 0.02 0.09 -0.04 1.41 1.59 3ifbA3 HIS 33 H 0.15 0.38 -0.50 -0.55 8.41 7.90 3ifbA3 HIS 33 HA -0.03 0.10 0.70 -0.75 4.63 4.65 3ifbA3 HIS 33 HB2 -0.01 0.02 0.11 -0.04 3.26 3.34 3ifbA3 HIS 33 HB3 -0.02 -0.02 0.16 -0.04 3.20 3.28 3ifbA3 HIS 33 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.92 3ifbA3 HIS 33 HE1 0.00 -0.05 -0.07 -0.04 7.75 7.58 3ifbA3 ASP 34 H -0.07 0.43 -0.24 -0.55 8.40 7.97 3ifbA3 ASP 34 HA -0.16 0.15 0.90 -0.75 4.63 4.76 3ifbA3 ASP 34 HB2 -0.39 0.08 -0.18 -0.04 2.71 2.17 3ifbA3 ASP 34 HB3 -0.23 0.00 0.19 -0.04 2.70 2.62 3ifbA3 ASN 35 H -0.10 0.16 0.14 -0.55 8.53 8.19 3ifbA3 ASN 35 HA -0.09 -0.01 0.42 -0.75 4.76 4.34 3ifbA3 ASN 35 HB2 -0.05 0.14 0.22 -0.04 2.88 3.14 3ifbA3 ASN 35 HB3 -0.06 0.07 0.09 -0.04 2.79 2.84 3ifbA3 ASN 35 HD21 -0.12 -0.03 0.01 -0.04 7.03 6.84 3ifbA3 ASN 35 HD22 -0.18 0.18 -0.03 -0.04 7.74 7.66 3ifbA3 LEU 36 H 0.00 0.01 0.17 -0.55 8.37 8.01 3ifbA3 LEU 36 HA 0.08 0.25 0.82 -0.75 4.35 4.75 3ifbA3 LEU 36 HB2 0.18 -0.09 0.12 -0.04 1.64 1.81 3ifbA3 LEU 36 HB3 0.18 -0.04 0.09 -0.04 1.64 1.83 3ifbA3 LEU 36 HG 0.19 0.10 0.12 -0.04 1.64 2.01 3ifbA3 LEU 36 HD13 0.32 -0.02 -0.05 -0.04 0.93 1.15 3ifbA3 LEU 36 HD23 0.19 -0.00 -0.11 -0.04 0.89 0.92 3ifbA3 LYS 37 H 0.15 0.52 0.48 -0.55 8.42 9.02 3ifbA3 LYS 37 HA 0.38 -0.09 0.52 -0.75 4.32 4.38 3ifbA3 LYS 37 HB2 0.15 0.15 0.28 -0.04 1.87 2.41 3ifbA3 LYS 37 HB3 0.12 0.06 -0.06 -0.04 1.79 1.86 3ifbA3 LYS 37 HG2 0.07 0.00 -0.15 -0.04 1.46 1.33 3ifbA3 LYS 37 HG3 0.10 -0.07 -0.05 -0.04 1.46 1.40 3ifbA3 LYS 37 HD2 0.06 -0.08 -0.24 -0.04 1.69 1.38 3ifbA3 LYS 37 HD3 0.09 0.03 -0.48 -0.04 1.68 1.27 3ifbA3 LYS 37 HE2 0.08 0.31 0.06 -0.04 2.99 3.40 3ifbA3 LYS 37 HE3 0.06 -0.05 -0.04 -0.04 2.99 2.92 3ifbA3 LEU 38 H 0.23 0.49 -0.01 -0.55 8.37 8.53 3ifbA3 LEU 38 HA 0.09 0.36 1.01 -0.75 4.35 5.06 3ifbA3 LEU 38 HB2 0.06 -0.09 -0.31 -0.04 1.64 1.26 3ifbA3 LEU 38 HB3 0.16 -0.04 -0.16 -0.04 1.64 1.55 3ifbA3 LEU 38 HG -0.01 0.20 -0.36 -0.04 1.64 1.44 3ifbA3 LEU 38 HD13 -0.70 -0.02 -0.27 -0.04 0.93 -0.10 3ifbA3 LEU 38 HD23 0.00 0.06 -0.11 -0.04 0.89 0.79 3ifbA3 THR 39 H 0.12 0.34 0.25 -0.55 8.28 8.44 3ifbA3 THR 39 HA 0.05 -0.00 0.69 -0.75 4.39 4.38 3ifbA3 THR 39 HB 0.04 -0.08 0.11 -0.04 4.32 4.34 3ifbA3 THR 39 HG23 -0.01 0.03 0.00 -0.04 1.22 1.20 3ifbA3 ILE 40 H 0.03 0.58 0.38 -0.55 8.25 8.69 3ifbA3 ILE 40 HA 0.05 0.34 0.98 -0.75 4.18 4.80 3ifbA3 ILE 40 HB 0.22 -0.06 -0.47 -0.04 1.89 1.53 3ifbA3 ILE 40 HG12 0.18 0.13 -0.25 -0.04 1.49 1.51 3ifbA3 ILE 40 HG13 0.08 0.09 -0.06 -0.04 1.21 1.28 3ifbA3 ILE 40 HG23 0.31 0.00 -0.33 -0.04 0.93 0.88 3ifbA3 ILE 40 HD13 0.15 -0.03 -0.19 -0.04 0.88 0.77 3ifbA3 THR 41 H -0.01 0.43 0.22 -0.55 8.28 8.38 3ifbA3 THR 41 HA -0.02 0.04 0.92 -0.75 4.39 4.58 3ifbA3 THR 41 HB -0.04 -0.01 0.08 -0.04 4.32 4.30 3ifbA3 THR 41 HG23 -0.05 0.01 -0.08 -0.04 1.22 1.06 3ifbA3 GLN 42 H -0.04 0.10 0.21 -0.55 8.47 8.19 3ifbA3 GLN 42 HA -0.23 0.19 0.83 -0.75 4.36 4.39 3ifbA3 GLN 42 HB2 -0.06 0.13 0.16 -0.04 2.15 2.34 3ifbA3 GLN 42 HB3 -0.09 -0.06 0.10 -0.04 2.02 1.92 3ifbA3 GLN 42 HG2 -0.15 -0.04 0.07 -0.04 2.40 2.23 3ifbA3 GLN 42 HG3 -0.27 -0.01 0.12 -0.04 2.39 2.19 3ifbA3 GLN 42 HE21 -0.69 -0.08 0.01 -0.04 6.97 6.17 3ifbA3 GLN 42 HE22 -3.10 -0.09 -0.24 -0.04 7.69 4.23 3ifbA3 GLU 43 H -0.30 0.65 0.41 -0.55 8.60 8.82 3ifbA3 GLU 43 HA -0.11 0.10 0.70 -0.75 4.29 4.23 3ifbA3 GLU 43 HB2 -0.11 0.12 -0.41 -0.04 2.09 1.65 3ifbA3 GLU 43 HB3 -0.16 -0.00 -0.23 -0.04 1.99 1.56 3ifbA3 GLU 43 HG2 -0.07 0.01 -0.09 -0.04 2.34 2.14 3ifbA3 GLU 43 HG3 -0.08 0.06 -0.11 -0.04 2.34 2.16 3ifbA3 GLY 44 H -0.08 0.13 0.08 -0.55 8.43 8.02 3ifbA3 GLY 44 HA2 -0.07 -0.01 0.33 -0.51 4.01 3.75 3ifbA3 GLY 44 HA3 -0.06 0.05 0.36 -0.51 4.01 3.85 3ifbA3 ASN 45 H -0.11 0.04 0.23 -0.55 8.53 8.15 3ifbA3 ASN 45 HA -0.10 -0.04 0.41 -0.75 4.76 4.27 3ifbA3 ASN 45 HB2 -0.02 -0.05 0.04 -0.04 2.88 2.81 3ifbA3 ASN 45 HB3 -0.02 0.12 -0.13 -0.04 2.79 2.72 3ifbA3 ASN 45 HD21 0.03 0.06 0.18 -0.04 7.03 7.26 3ifbA3 ASN 45 HD22 0.07 0.02 0.02 -0.04 7.74 7.80 3ifbA3 LYS 46 H -0.38 0.50 0.13 -0.55 8.42 8.12 3ifbA3 LYS 46 HA -0.15 0.04 0.76 -0.75 4.32 4.21 3ifbA3 LYS 46 HB2 -0.10 0.27 -0.52 -0.04 1.87 1.48 3ifbA3 LYS 46 HB3 -0.17 -0.18 -0.43 -0.04 1.79 0.97 3ifbA3 LYS 46 HG2 -0.15 -0.07 -0.31 -0.04 1.46 0.89 3ifbA3 LYS 46 HG3 -0.07 0.11 0.07 -0.04 1.46 1.54 3ifbA3 LYS 46 HD2 -0.07 -0.05 -0.15 -0.04 1.69 1.38 3ifbA3 LYS 46 HD3 -0.06 -0.04 -0.12 -0.04 1.68 1.42 3ifbA3 LYS 46 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.86 3ifbA3 LYS 46 HE3 -0.02 0.10 -0.07 -0.04 2.99 2.96 3ifbA3 PHE 47 H -0.16 0.65 0.28 -0.55 8.34 8.56 3ifbA3 PHE 47 HA -0.27 0.18 0.88 -0.75 4.62 4.65 3ifbA3 PHE 47 HB2 -2.35 -0.10 0.13 -0.04 3.15 0.79 3ifbA3 PHE 47 HB3 -0.89 0.05 -0.06 -0.04 3.06 2.11 3ifbA3 PHE 47 HD2 -0.10 0.13 -0.15 -0.04 7.28 7.12 3ifbA3 PHE 47 HE2 0.11 0.02 -0.05 -0.04 7.38 7.43 3ifbA3 PHE 47 HZ 0.10 0.02 -0.05 -0.04 7.32 7.35 3ifbA3 THR 48 H -0.15 0.58 0.24 -0.55 8.28 8.41 3ifbA3 THR 48 HA -0.13 0.11 1.00 -0.75 4.39 4.62 3ifbA3 THR 48 HB -0.06 0.01 0.15 -0.04 4.32 4.38 3ifbA3 THR 48 HG23 -0.03 0.00 -0.08 -0.04 1.22 1.07 3ifbA3 VAL 49 H -0.04 0.63 0.37 -0.55 8.24 8.65 3ifbA3 VAL 49 HA 0.04 0.26 1.12 -0.75 4.13 4.79 3ifbA3 VAL 49 HB 0.14 -0.06 -0.13 -0.04 2.12 2.02 3ifbA3 VAL 49 HG13 0.21 -0.04 -0.14 -0.04 0.97 0.96 3ifbA3 VAL 49 HG23 0.09 -0.00 -0.17 -0.04 0.95 0.83 3ifbA3 LYS 50 H 0.05 0.61 0.31 -0.55 8.42 8.84 3ifbA3 LYS 50 HA 0.05 0.11 1.15 -0.75 4.32 4.88 3ifbA3 LYS 50 HB2 0.02 -0.04 0.01 -0.04 1.87 1.83 3ifbA3 LYS 50 HB3 0.04 -0.03 0.01 -0.04 1.79 1.77 3ifbA3 LYS 50 HG2 0.04 0.19 -0.05 -0.04 1.46 1.60 3ifbA3 LYS 50 HG3 0.03 -0.05 0.02 -0.04 1.46 1.42 3ifbA3 LYS 50 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.58 3ifbA3 LYS 50 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.56 3ifbA3 LYS 50 HE2 0.03 0.01 -0.09 -0.04 2.99 2.89 3ifbA3 LYS 50 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.85 3ifbA3 GLU 51 H 0.07 0.60 0.40 -0.55 8.60 9.12 3ifbA3 GLU 51 HA 0.09 0.27 0.98 -0.75 4.29 4.88 3ifbA3 GLU 51 HB2 0.10 -0.00 0.02 -0.04 2.09 2.17 3ifbA3 GLU 51 HB3 0.16 -0.04 0.10 -0.04 1.99 2.17 3ifbA3 GLU 51 HG2 0.15 -0.02 -0.17 -0.04 2.34 2.27 3ifbA3 GLU 51 HG3 0.15 0.05 -0.07 -0.04 2.34 2.44 3ifbA3 SER 52 H 0.11 0.51 0.39 -0.55 8.46 8.93 3ifbA3 SER 52 HA 0.07 0.09 0.65 -0.75 4.49 4.54 3ifbA3 SER 52 HB2 0.06 0.03 -0.56 -0.04 3.95 3.44 3ifbA3 SER 52 HB3 0.06 0.02 -0.13 -0.04 3.93 3.83 3ifbA3 SER 53 H 0.05 0.30 -0.01 -0.55 8.46 8.25 3ifbA3 SER 53 HA -0.01 0.35 0.63 -0.75 4.49 4.71 3ifbA3 SER 53 HB2 0.16 0.08 -0.39 -0.04 3.95 3.76 3ifbA3 SER 53 HB3 0.18 -0.05 -0.09 -0.04 3.93 3.92 3ifbA3 ALA 54 H -0.20 0.29 -0.09 -0.55 8.40 7.85 3ifbA3 ALA 54 HA -0.06 0.10 0.41 -0.75 4.34 4.03 3ifbA3 ALA 54 HB3 -0.18 0.06 0.14 -0.04 1.41 1.39 3ifbA3 PHE 55 H -0.45 -0.07 -0.46 -0.55 8.34 6.81 3ifbA3 PHE 55 HA 0.04 0.08 0.48 -0.75 4.62 4.47 3ifbA3 PHE 55 HB2 0.07 0.02 0.07 -0.04 3.15 3.28 3ifbA3 PHE 55 HB3 0.06 -0.21 0.05 -0.04 3.06 2.92 3ifbA3 PHE 55 HD2 0.09 0.05 -0.05 -0.04 7.28 7.33 3ifbA3 PHE 55 HE2 0.09 0.02 -0.07 -0.04 7.38 7.38 3ifbA3 PHE 55 HZ 0.08 0.05 -0.03 -0.04 7.32 7.38 3ifbA3 ARG 56 H 0.18 0.10 -0.05 -0.55 8.46 8.13 3ifbA3 ARG 56 HA 0.07 0.13 0.53 -0.75 4.34 4.32 3ifbA3 ARG 56 HB2 0.09 0.16 -0.22 -0.04 1.90 1.88 3ifbA3 ARG 56 HB3 0.08 -0.15 -0.23 -0.04 1.80 1.46 3ifbA3 ARG 56 HG2 0.03 -0.06 -0.11 -0.04 1.67 1.50 3ifbA3 ARG 56 HG3 0.03 0.26 -0.22 -0.04 1.67 1.70 3ifbA3 ARG 56 HD2 0.03 0.02 0.06 -0.04 3.22 3.30 3ifbA3 ARG 56 HD3 0.04 -0.00 0.15 -0.04 3.22 3.37 3ifbA3 ASN 57 H 0.04 0.15 0.15 -0.55 8.53 8.31 3ifbA3 ASN 57 HA 0.04 0.05 0.74 -0.75 4.76 4.83 3ifbA3 ASN 57 HB2 0.03 0.07 0.05 -0.04 2.88 2.99 3ifbA3 ASN 57 HB3 0.03 -0.01 0.12 -0.04 2.79 2.90 3ifbA3 ASN 57 HD21 0.03 0.01 0.09 -0.04 7.03 7.12 3ifbA3 ASN 57 HD22 0.02 0.01 0.05 -0.04 7.74 7.78 3ifbA3 ILE 58 H 0.03 0.51 0.26 -0.55 8.25 8.51 3ifbA3 ILE 58 HA 0.01 0.11 0.73 -0.75 4.18 4.28 3ifbA3 ILE 58 HB -0.05 0.06 0.03 -0.04 1.89 1.89 3ifbA3 ILE 58 HG12 -0.07 0.01 -0.04 -0.04 1.49 1.34 3ifbA3 ILE 58 HG13 -0.04 -0.04 -0.09 -0.04 1.21 1.01 3ifbA3 ILE 58 HG23 -0.07 0.01 -0.24 -0.04 0.93 0.58 3ifbA3 ILE 58 HD13 -0.73 0.01 -0.02 -0.04 0.88 0.10 3ifbA3 GLU 59 H 0.03 0.17 0.17 -0.55 8.60 8.42 3ifbA3 GLU 59 HA 0.04 0.12 0.99 -0.75 4.29 4.68 3ifbA3 GLU 59 HB2 0.02 -0.03 0.07 -0.04 2.09 2.12 3ifbA3 GLU 59 HB3 0.03 -0.02 0.10 -0.04 1.99 2.06 3ifbA3 GLU 59 HG2 0.02 0.01 0.00 -0.04 2.34 2.33 3ifbA3 GLU 59 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.22 3ifbA3 VAL 60 H 0.06 0.81 0.45 -0.55 8.24 9.01 3ifbA3 VAL 60 HA -0.00 0.14 0.79 -0.75 4.13 4.30 3ifbA3 VAL 60 HB 0.19 -0.02 -0.02 -0.04 2.12 2.23 3ifbA3 VAL 60 HG13 -0.12 -0.02 -0.17 -0.04 0.97 0.62 3ifbA3 VAL 60 HG23 0.31 0.00 -0.19 -0.04 0.95 1.03 3ifbA3 VAL 61 H -0.24 0.27 0.17 -0.55 8.24 7.88 3ifbA3 VAL 61 HA -0.09 0.11 0.85 -0.75 4.13 4.25 3ifbA3 VAL 61 HB -0.05 0.00 -0.03 -0.04 2.12 2.01 3ifbA3 VAL 61 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 3ifbA3 VAL 61 HG23 -0.06 0.03 -0.08 -0.04 0.95 0.80 3ifbA3 PHE 62 H -0.35 0.65 0.37 -0.55 8.34 8.46 3ifbA3 PHE 62 HA 0.07 0.15 0.62 -0.75 4.62 4.70 3ifbA3 PHE 62 HB2 0.16 -0.11 0.14 -0.04 3.15 3.30 3ifbA3 PHE 62 HB3 0.07 0.18 -0.27 -0.04 3.06 2.99 3ifbA3 PHE 62 HD2 -0.22 -0.07 -0.29 -0.04 7.28 6.65 3ifbA3 PHE 62 HE2 -1.14 -0.00 -0.17 -0.04 7.38 6.02 3ifbA3 PHE 62 HZ -0.40 0.05 -0.14 -0.04 7.32 6.79 3ifbA3 GLU 63 H 0.33 0.10 0.04 -0.55 8.60 8.52 3ifbA3 GLU 63 HA 0.32 0.11 0.78 -0.75 4.29 4.74 3ifbA3 GLU 63 HB2 0.09 -0.00 -0.29 -0.04 2.09 1.85 3ifbA3 GLU 63 HB3 0.12 0.01 0.11 -0.04 1.99 2.19 3ifbA3 GLU 63 HG2 0.10 -0.00 0.09 -0.04 2.34 2.49 3ifbA3 GLU 63 HG3 0.04 0.14 0.31 -0.04 2.34 2.79 3ifbA3 LEU 64 H 0.41 0.06 0.08 -0.55 8.37 8.38 3ifbA3 LEU 64 HA 0.21 -0.09 0.42 -0.75 4.35 4.13 3ifbA3 LEU 64 HB2 0.18 -0.00 -0.49 -0.04 1.64 1.29 3ifbA3 LEU 64 HB3 0.13 0.15 0.16 -0.04 1.64 2.04 3ifbA3 LEU 64 HG 0.18 -0.06 0.05 -0.04 1.64 1.77 3ifbA3 LEU 64 HD13 0.08 0.01 0.03 -0.04 0.93 1.01 3ifbA3 LEU 64 HD23 0.10 -0.00 0.14 -0.04 0.89 1.09 3ifbA3 GLY 65 H 0.22 -0.15 -0.16 -0.55 8.43 7.78 3ifbA3 GLY 65 HA2 0.10 0.04 0.40 -0.51 4.01 4.05 3ifbA3 GLY 65 HA3 0.09 0.16 0.82 -0.51 4.01 4.57 3ifbA3 VAL 66 H 0.23 0.21 0.36 -0.55 8.24 8.49 3ifbA3 VAL 66 HA 0.13 0.21 0.93 -0.75 4.13 4.65 3ifbA3 VAL 66 HB 0.29 -0.18 0.22 -0.04 2.12 2.41 3ifbA3 VAL 66 HG13 0.22 0.03 -0.10 -0.04 0.97 1.08 3ifbA3 VAL 66 HG23 0.15 0.04 -0.13 -0.04 0.95 0.96 3ifbA3 THR 67 H 0.11 0.18 0.21 -0.55 8.28 8.24 3ifbA3 THR 67 HA -0.10 0.27 0.80 -0.75 4.39 4.60 3ifbA3 THR 67 HB -0.01 -0.00 0.05 -0.04 4.32 4.32 3ifbA3 THR 67 HG23 -0.17 -0.01 -0.14 -0.04 1.22 0.86 3ifbA3 PHE 68 H -0.71 0.48 0.35 -0.55 8.34 7.91 3ifbA3 PHE 68 HA 0.03 0.06 0.68 -0.75 4.62 4.64 3ifbA3 PHE 68 HB2 0.10 0.01 0.08 -0.04 3.15 3.30 3ifbA3 PHE 68 HB3 0.08 0.14 -0.33 -0.04 3.06 2.90 3ifbA3 PHE 68 HD2 0.14 0.08 -0.40 -0.04 7.28 7.06 3ifbA3 PHE 68 HE2 0.24 -0.06 -0.25 -0.04 7.38 7.27 3ifbA3 PHE 68 HZ 0.05 -0.06 -0.24 -0.04 7.32 7.04 3ifbA3 ASN 69 H 0.21 0.13 0.20 -0.55 8.53 8.53 3ifbA3 ASN 69 HA 0.08 0.18 0.80 -0.75 4.76 5.06 3ifbA3 ASN 69 HB2 0.12 -0.03 0.14 -0.04 2.88 3.07 3ifbA3 ASN 69 HB3 0.13 0.02 -0.09 -0.04 2.79 2.81 3ifbA3 ASN 69 HD21 0.09 0.25 0.08 -0.04 7.03 7.41 3ifbA3 ASN 69 HD22 0.04 -0.12 -0.18 -0.04 7.74 7.44 3ifbA3 TYR 70 H 0.33 0.45 0.31 -0.55 8.29 8.84 3ifbA3 TYR 70 HA 0.25 0.17 0.73 -0.75 4.56 4.95 3ifbA3 TYR 70 HB2 0.47 0.05 -0.04 -0.04 3.06 3.49 3ifbA3 TYR 70 HB3 0.15 -0.08 0.02 -0.04 2.98 3.03 3ifbA3 TYR 70 HD2 0.13 -0.06 -0.41 -0.04 7.15 6.77 3ifbA3 TYR 70 HE2 0.10 -0.07 -0.23 -0.04 6.85 6.61 3ifbA3 ASN 71 H -0.19 0.22 0.12 -0.55 8.53 8.13 3ifbA3 ASN 71 HA 0.16 0.15 0.91 -0.75 4.76 5.23 3ifbA3 ASN 71 HB2 0.01 -0.02 -0.02 -0.04 2.88 2.81 3ifbA3 ASN 71 HB3 0.04 0.07 0.10 -0.04 2.79 2.96 3ifbA3 ASN 71 HD21 0.04 0.01 -0.05 -0.04 7.03 6.99 3ifbA3 ASN 71 HD22 0.05 -0.02 -0.06 -0.04 7.74 7.67 3ifbA3 LEU 72 H 0.06 0.40 0.19 -0.55 8.37 8.47 3ifbA3 LEU 72 HA 0.05 0.21 0.83 -0.75 4.35 4.68 3ifbA3 LEU 72 HB2 0.12 0.07 -0.22 -0.04 1.64 1.57 3ifbA3 LEU 72 HB3 -0.03 -0.06 0.01 -0.04 1.64 1.51 3ifbA3 LEU 72 HG -0.33 -0.15 -0.09 -0.04 1.64 1.03 3ifbA3 LEU 72 HD13 -0.59 0.01 -0.00 -0.04 0.93 0.31 3ifbA3 LEU 72 HD23 -0.20 0.02 -0.12 -0.04 0.89 0.55 3ifbA3 ALA 73 H 0.04 0.18 0.02 -0.55 8.40 8.09 3ifbA3 ALA 73 HA 0.04 0.11 0.27 -0.75 4.34 4.01 3ifbA3 ALA 73 HB3 0.14 0.04 -0.02 -0.04 1.41 1.53 3ifbA3 ASP 74 H -0.11 -0.06 -0.52 -0.55 8.40 7.17 3ifbA3 ASP 74 HA -0.01 0.05 0.34 -0.75 4.63 4.25 3ifbA3 ASP 74 HB2 -0.13 -0.07 -0.00 -0.04 2.71 2.47 3ifbA3 ASP 74 HB3 -0.09 -0.06 -0.13 -0.04 2.70 2.39 3ifbA3 GLY 75 H -0.02 0.21 -0.29 -0.55 8.43 7.78 3ifbA3 GLY 75 HA2 0.01 0.04 0.23 -0.51 4.01 3.78 3ifbA3 GLY 75 HA3 0.00 0.15 0.77 -0.51 4.01 4.42 3ifbA3 THR 76 H 0.01 0.30 0.29 -0.55 8.28 8.34 3ifbA3 THR 76 HA 0.01 0.20 0.75 -0.75 4.39 4.59 3ifbA3 THR 76 HB -0.02 -0.12 -0.31 -0.04 4.32 3.83 3ifbA3 THR 76 HG23 0.01 -0.03 -0.24 -0.04 1.22 0.91 3ifbA3 GLU 77 H 0.03 0.22 0.15 -0.55 8.60 8.46 3ifbA3 GLU 77 HA 0.09 0.24 1.00 -0.75 4.29 4.86 3ifbA3 GLU 77 HB2 0.03 -0.06 0.11 -0.04 2.09 2.13 3ifbA3 GLU 77 HB3 0.05 0.07 -0.00 -0.04 1.99 2.07 3ifbA3 GLU 77 HG2 0.05 0.11 -0.19 -0.04 2.34 2.26 3ifbA3 GLU 77 HG3 0.03 -0.09 -0.49 -0.04 2.34 1.75 3ifbA3 LEU 78 H 0.15 0.68 0.37 -0.55 8.37 9.03 3ifbA3 LEU 78 HA 0.05 0.03 0.92 -0.75 4.35 4.59 3ifbA3 LEU 78 HB2 0.13 -0.03 -0.09 -0.04 1.64 1.62 3ifbA3 LEU 78 HB3 0.14 -0.03 0.02 -0.04 1.64 1.73 3ifbA3 LEU 78 HG -0.05 0.04 -0.13 -0.04 1.64 1.47 3ifbA3 LEU 78 HD13 0.00 -0.00 -0.24 -0.04 0.93 0.65 3ifbA3 LEU 78 HD23 -0.41 0.00 -0.15 -0.04 0.89 0.29 3ifbA3 ARG 79 H 0.03 0.76 0.36 -0.55 8.46 9.05 3ifbA3 ARG 79 HA -0.08 0.20 0.66 -0.75 4.34 4.36 3ifbA3 ARG 79 HB2 -0.04 -0.03 -0.12 -0.04 1.90 1.67 3ifbA3 ARG 79 HB3 -0.11 0.01 -0.01 -0.04 1.80 1.65 3ifbA3 ARG 79 HG2 -0.30 0.01 -0.05 -0.04 1.67 1.30 3ifbA3 ARG 79 HG3 -0.11 -0.01 -0.45 -0.04 1.67 1.05 3ifbA3 ARG 79 HD2 -0.08 0.01 -0.13 -0.04 3.22 2.98 3ifbA3 ARG 79 HD3 -0.04 -0.02 -0.18 -0.04 3.22 2.94 3ifbA3 GLY 80 H -1.03 0.62 0.35 -0.55 8.43 7.83 3ifbA3 GLY 80 HA2 -0.71 0.25 0.90 -0.51 4.01 3.94 3ifbA3 GLY 80 HA3 -2.22 -0.07 0.24 -0.51 4.01 1.45 3ifbA3 THR 81 H -0.68 0.53 0.36 -0.55 8.28 7.94 3ifbA3 THR 81 HA -0.19 0.38 0.94 -0.75 4.39 4.77 3ifbA3 THR 81 HB -0.09 -0.01 0.03 -0.04 4.32 4.20 3ifbA3 THR 81 HG23 -0.17 0.01 -0.08 -0.04 1.22 0.93 3ifbA3 TRP 82 H 0.16 0.29 0.36 -0.55 7.97 8.23 3ifbA3 TRP 82 HA -0.18 0.25 0.63 -0.75 4.62 4.57 3ifbA3 TRP 82 HB2 -0.07 -0.01 0.03 -0.04 3.23 3.13 3ifbA3 TRP 82 HB3 -0.85 -0.07 -0.18 -0.04 3.23 2.09 3ifbA3 TRP 82 HD1 -0.08 0.02 -0.24 -0.04 7.22 6.88 3ifbA3 TRP 82 HE1 0.23 -0.01 -0.19 -0.04 10.20 10.19 3ifbA3 TRP 82 HE3 -0.32 0.07 -0.41 -0.04 7.59 6.89 3ifbA3 TRP 82 HZ2 0.10 -0.01 -0.23 -0.04 7.44 7.26 3ifbA3 TRP 82 HZ3 -0.14 0.11 -0.66 -0.04 7.13 6.40 3ifbA3 TRP 82 HH2 -0.02 -0.07 -0.57 -0.04 7.19 6.50 3ifbA3 SER 83 H 0.26 0.61 0.20 -0.55 8.46 8.99 3ifbA3 SER 83 HA 0.04 -0.14 0.26 -0.75 4.49 3.90 3ifbA3 SER 83 HB2 0.09 0.08 -0.19 -0.04 3.95 3.88 3ifbA3 SER 83 HB3 0.06 0.03 -0.08 -0.04 3.93 3.90 3ifbA3 LEU 84 H -0.04 0.05 0.11 -0.55 8.37 7.95 3ifbA3 LEU 84 HA -0.08 0.06 0.58 -0.75 4.35 4.15 3ifbA3 LEU 84 HB2 -0.41 -0.04 0.07 -0.04 1.64 1.22 3ifbA3 LEU 84 HB3 0.21 0.01 0.08 -0.04 1.64 1.90 3ifbA3 LEU 84 HG 0.57 0.03 -0.01 -0.04 1.64 2.18 3ifbA3 LEU 84 HD13 0.20 0.02 -0.14 -0.04 0.93 0.97 3ifbA3 LEU 84 HD23 0.10 -0.00 0.05 -0.04 0.89 0.99 3ifbA3 GLU 85 H 0.03 0.19 0.12 -0.55 8.60 8.40 3ifbA3 GLU 85 HA 0.06 0.16 0.64 -0.75 4.29 4.39 3ifbA3 GLU 85 HB2 0.03 -0.06 0.02 -0.04 2.09 2.04 3ifbA3 GLU 85 HB3 0.04 0.14 -0.46 -0.04 1.99 1.66 3ifbA3 GLU 85 HG2 0.02 -0.04 -0.41 -0.04 2.34 1.87 3ifbA3 GLU 85 HG3 0.02 -0.24 -0.48 -0.04 2.34 1.60 3ifbA3 GLY 86 H 0.04 0.18 0.13 -0.55 8.43 8.24 3ifbA3 GLY 86 HA2 0.06 0.09 0.49 -0.51 4.01 4.14 3ifbA3 GLY 86 HA3 0.04 0.05 0.36 -0.51 4.01 3.95 3ifbA3 ASN 87 H 0.03 0.04 -0.15 -0.55 8.53 7.89 3ifbA3 ASN 87 HA 0.01 0.11 0.54 -0.75 4.76 4.67 3ifbA3 ASN 87 HB2 0.01 0.03 0.04 -0.04 2.88 2.93 3ifbA3 ASN 87 HB3 0.01 0.03 0.14 -0.04 2.79 2.93 3ifbA3 ASN 87 HD21 0.02 -0.00 0.02 -0.04 7.03 7.02 3ifbA3 ASN 87 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 3ifbA3 LYS 88 H 0.01 0.43 -0.64 -0.55 8.42 7.66 3ifbA3 LYS 88 HA -0.04 -0.07 0.41 -0.75 4.32 3.87 3ifbA3 LYS 88 HB2 -0.05 0.15 -0.28 -0.04 1.87 1.65 3ifbA3 LYS 88 HB3 -0.12 -0.16 0.20 -0.04 1.79 1.68 3ifbA3 LYS 88 HG2 -0.06 -0.01 0.09 -0.04 1.46 1.43 3ifbA3 LYS 88 HG3 -0.02 0.09 -0.11 -0.04 1.46 1.38 3ifbA3 LYS 88 HD2 -0.16 -0.07 0.08 -0.04 1.69 1.51 3ifbA3 LYS 88 HD3 -0.06 -0.02 0.06 -0.04 1.68 1.62 3ifbA3 LYS 88 HE2 -0.05 -0.02 -0.12 -0.04 2.99 2.75 3ifbA3 LYS 88 HE3 -0.05 0.06 0.04 -0.04 2.99 3.00 3ifbA3 LEU 89 H -0.13 0.10 0.35 -0.55 8.37 8.14 3ifbA3 LEU 89 HA -0.07 -0.03 -0.05 -0.75 4.35 3.44 3ifbA3 LEU 89 HB2 -0.45 0.03 0.11 -0.04 1.64 1.29 3ifbA3 LEU 89 HB3 -0.49 -0.16 -0.03 -0.04 1.64 0.92 3ifbA3 LEU 89 HG -0.30 0.03 -0.25 -0.04 1.64 1.09 3ifbA3 LEU 89 HD13 -0.42 -0.04 -0.17 -0.04 0.93 0.26 3ifbA3 LEU 89 HD23 -2.48 -0.02 -0.18 -0.04 0.89 -1.84 3ifbA3 ILE 90 H 0.13 0.58 0.21 -0.55 8.25 8.63 3ifbA3 ILE 90 HA 0.17 0.21 1.05 -0.75 4.18 4.86 3ifbA3 ILE 90 HB 0.05 0.06 0.03 -0.04 1.89 1.99 3ifbA3 ILE 90 HG12 -0.04 0.01 -0.16 -0.04 1.49 1.25 3ifbA3 ILE 90 HG13 0.01 0.07 0.07 -0.04 1.21 1.32 3ifbA3 ILE 90 HG23 0.03 -0.00 0.00 -0.04 0.93 0.92 3ifbA3 ILE 90 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 3ifbA3 GLY 91 H -0.12 0.58 0.22 -0.55 8.43 8.56 3ifbA3 GLY 91 HA2 -0.67 0.15 0.79 -0.51 4.01 3.77 3ifbA3 GLY 91 HA3 -2.42 -0.03 0.31 -0.51 4.01 1.35 3ifbA3 LYS 92 H -0.76 0.46 0.18 -0.55 8.42 7.75 3ifbA3 LYS 92 HA -0.21 0.24 1.12 -0.75 4.32 4.71 3ifbA3 LYS 92 HB2 -0.22 0.01 -0.35 -0.04 1.87 1.27 3ifbA3 LYS 92 HB3 -0.27 -0.10 0.16 -0.04 1.79 1.54 3ifbA3 LYS 92 HG2 -0.13 0.04 0.06 -0.04 1.46 1.39 3ifbA3 LYS 92 HG3 -0.13 -0.04 -0.01 -0.04 1.46 1.24 3ifbA3 LYS 92 HD2 -0.18 -0.10 -0.15 -0.04 1.69 1.21 3ifbA3 LYS 92 HD3 -0.13 0.28 0.08 -0.04 1.68 1.86 3ifbA3 LYS 92 HE2 -0.09 -0.02 0.02 -0.04 2.99 2.86 3ifbA3 LYS 92 HE3 -0.10 -0.04 -0.00 -0.04 2.99 2.81 3ifbA3 PHE 93 H -0.00 0.43 0.29 -0.55 8.34 8.50 3ifbA3 PHE 93 HA -0.29 0.22 0.79 -0.75 4.62 4.59 3ifbA3 PHE 93 HB2 -0.29 -0.06 -0.01 -0.04 3.15 2.75 3ifbA3 PHE 93 HB3 -0.20 -0.01 -0.01 -0.04 3.06 2.80 3ifbA3 PHE 93 HD2 -0.40 -0.08 -0.34 -0.04 7.28 6.43 3ifbA3 PHE 93 HE2 -0.31 0.03 -0.17 -0.04 7.38 6.89 3ifbA3 PHE 93 HZ 0.39 0.02 -0.18 -0.04 7.32 7.52 3ifbA3 LYS 94 H 0.06 0.29 0.27 -0.55 8.42 8.48 3ifbA3 LYS 94 HA -0.03 0.14 0.12 -0.75 4.32 3.79 3ifbA3 LYS 94 HB2 -0.06 -0.09 -0.05 -0.04 1.87 1.62 3ifbA3 LYS 94 HB3 -0.08 0.12 0.24 -0.04 1.79 2.03 3ifbA3 LYS 94 HG2 -0.09 0.02 -0.07 -0.04 1.46 1.27 3ifbA3 LYS 94 HG3 -0.11 0.13 -0.08 -0.04 1.46 1.36 3ifbA3 LYS 94 HD2 -0.07 -0.02 -0.10 -0.04 1.69 1.45 3ifbA3 LYS 94 HD3 -0.05 -0.04 -0.42 -0.04 1.68 1.13 3ifbA3 LYS 94 HE2 -0.05 -0.05 -0.05 -0.04 2.99 2.80 3ifbA3 LYS 94 HE3 -0.06 0.01 -0.04 -0.04 2.99 2.85 3ifbA3 ARG 95 H -0.02 0.10 -0.22 -0.55 8.46 7.77 3ifbA3 ARG 95 HA 0.02 0.15 0.56 -0.75 4.34 4.32 3ifbA3 ARG 95 HB2 0.02 0.11 0.19 -0.04 1.90 2.17 3ifbA3 ARG 95 HB3 0.00 -0.22 -0.04 -0.04 1.80 1.51 3ifbA3 ARG 95 HG2 0.02 0.11 -0.05 -0.04 1.67 1.72 3ifbA3 ARG 95 HG3 0.02 0.12 0.19 -0.04 1.67 1.96 3ifbA3 ARG 95 HD2 0.07 0.00 0.02 -0.04 3.22 3.28 3ifbA3 ARG 95 HD3 0.10 0.09 0.05 -0.04 3.22 3.42 3ifbA3 THR 96 H 0.01 0.45 0.34 -0.55 8.28 8.53 3ifbA3 THR 96 HA -0.01 0.16 0.79 -0.75 4.39 4.57 3ifbA3 THR 96 HB -0.00 0.00 0.01 -0.04 4.32 4.29 3ifbA3 THR 96 HG23 0.02 0.04 -0.09 -0.04 1.22 1.15 3ifbA3 ASP 97 H 0.00 0.02 -0.18 -0.55 8.40 7.70 3ifbA3 ASP 97 HA -0.00 0.21 0.69 -0.75 4.63 4.78 3ifbA3 ASP 97 HB2 0.01 0.03 -0.08 -0.04 2.71 2.63 3ifbA3 ASP 97 HB3 0.01 -0.03 0.14 -0.04 2.70 2.77 3ifbA3 ASN 98 H -0.01 0.14 -0.27 -0.55 8.53 7.85 3ifbA3 ASN 98 HA -0.01 0.15 0.54 -0.75 4.76 4.68 3ifbA3 ASN 98 HB2 0.01 0.05 -0.58 -0.04 2.88 2.32 3ifbA3 ASN 98 HB3 -0.01 -0.18 -0.10 -0.04 2.79 2.46 3ifbA3 ASN 98 HD21 0.05 -0.04 -0.01 -0.04 7.03 6.99 3ifbA3 ASN 98 HD22 0.04 0.04 0.02 -0.04 7.74 7.79 3ifbA3 GLY 99 H -0.03 0.20 0.13 -0.55 8.43 8.18 3ifbA3 GLY 99 HA2 -0.05 0.06 0.35 -0.51 4.01 3.86 3ifbA3 GLY 99 HA3 -0.05 0.20 0.79 -0.51 4.01 4.43 3ifbA3 ASN 100 H -0.06 -0.03 0.05 -0.55 8.53 7.96 3ifbA3 ASN 100 HA -0.25 0.22 0.86 -0.75 4.76 4.84 3ifbA3 ASN 100 HB2 -0.03 -0.08 0.18 -0.04 2.88 2.90 3ifbA3 ASN 100 HB3 -0.61 0.09 0.22 -0.04 2.79 2.45 3ifbA3 ASN 100 HD21 -0.20 0.04 -0.01 -0.04 7.03 6.82 3ifbA3 ASN 100 HD22 -1.26 -0.01 0.06 -0.04 7.74 6.49 3ifbA3 GLU 101 H -0.12 0.30 -0.26 -0.55 8.60 7.97 3ifbA3 GLU 101 HA -0.08 0.30 0.68 -0.75 4.29 4.44 3ifbA3 GLU 101 HB2 -0.09 0.08 0.07 -0.04 2.09 2.11 3ifbA3 GLU 101 HB3 -0.11 0.04 0.13 -0.04 1.99 2.01 3ifbA3 GLU 101 HG2 -0.23 -0.20 -0.09 -0.04 2.34 1.79 3ifbA3 GLU 101 HG3 -0.12 0.03 -0.51 -0.04 2.34 1.70 3ifbA3 LEU 102 H -0.04 0.76 0.28 -0.55 8.37 8.82 3ifbA3 LEU 102 HA 0.01 0.20 0.25 -0.75 4.35 4.06 3ifbA3 LEU 102 HB2 0.15 0.22 0.05 -0.04 1.64 2.02 3ifbA3 LEU 102 HB3 -0.03 -0.15 -0.05 -0.04 1.64 1.37 3ifbA3 LEU 102 HG 0.12 0.10 -0.21 -0.04 1.64 1.61 3ifbA3 LEU 102 HD13 0.12 -0.01 -0.12 -0.04 0.93 0.88 3ifbA3 LEU 102 HD23 -0.45 -0.04 -0.26 -0.04 0.89 0.10 3ifbA3 ASN 103 H -0.03 0.49 0.17 -0.55 8.53 8.61 3ifbA3 ASN 103 HA -0.12 0.22 1.11 -0.75 4.76 5.22 3ifbA3 ASN 103 HB2 -0.02 -0.00 0.24 -0.04 2.88 3.06 3ifbA3 ASN 103 HB3 -0.05 0.06 0.15 -0.04 2.79 2.91 3ifbA3 ASN 103 HD21 -0.06 -0.03 -0.08 -0.04 7.03 6.82 3ifbA3 ASN 103 HD22 -0.06 0.03 0.00 -0.04 7.74 7.67 3ifbA3 THR 104 H -0.22 0.04 -0.07 -0.55 8.28 7.48 3ifbA3 THR 104 HA -0.24 0.11 0.83 -0.75 4.39 4.35 3ifbA3 THR 104 HB 0.16 0.03 -0.05 -0.04 4.32 4.42 3ifbA3 THR 104 HG23 -1.03 -0.02 -0.10 -0.04 1.22 0.02 3ifbA3 VAL 105 H 0.31 0.30 0.40 -0.55 8.24 8.69 3ifbA3 VAL 105 HA 0.45 0.08 0.52 -0.75 4.13 4.43 3ifbA3 VAL 105 HB 0.10 -0.05 0.08 -0.04 2.12 2.21 3ifbA3 VAL 105 HG13 0.04 -0.01 -0.29 -0.04 0.97 0.68 3ifbA3 VAL 105 HG23 0.08 0.13 0.16 -0.04 0.95 1.27 3ifbA3 ARG 106 H 0.07 0.64 0.19 -0.55 8.46 8.81 3ifbA3 ARG 106 HA -0.11 0.19 0.86 -0.75 4.34 4.53 3ifbA3 ARG 106 HB2 -0.92 -0.06 -0.00 -0.04 1.90 0.88 3ifbA3 ARG 106 HB3 -0.42 0.02 -0.07 -0.04 1.80 1.29 3ifbA3 ARG 106 HG2 -0.14 0.05 -0.08 -0.04 1.67 1.45 3ifbA3 ARG 106 HG3 0.13 -0.05 -0.45 -0.04 1.67 1.25 3ifbA3 ARG 106 HD2 -0.03 -0.01 -0.18 -0.04 3.22 2.96 3ifbA3 ARG 106 HD3 -1.78 -0.03 -0.18 -0.04 3.22 1.19 3ifbA3 GLU 107 H -0.22 0.59 0.18 -0.55 8.60 8.61 3ifbA3 GLU 107 HA -0.20 -0.03 0.74 -0.75 4.29 4.05 3ifbA3 GLU 107 HB2 -0.11 0.08 -0.14 -0.04 2.09 1.88 3ifbA3 GLU 107 HB3 -0.08 0.19 -0.39 -0.04 1.99 1.67 3ifbA3 GLU 107 HG2 -0.07 -0.05 -0.42 -0.04 2.34 1.76 3ifbA3 GLU 107 HG3 -0.10 -0.09 -0.26 -0.04 2.34 1.85 3ifbA3 ILE 108 H -0.31 0.14 0.14 -0.55 8.25 7.67 3ifbA3 ILE 108 HA -0.30 0.09 0.76 -0.75 4.18 3.98 3ifbA3 ILE 108 HB -0.34 0.01 0.04 -0.04 1.89 1.56 3ifbA3 ILE 108 HG12 0.06 0.08 -0.12 -0.04 1.49 1.47 3ifbA3 ILE 108 HG13 -0.04 -0.06 -0.59 -0.04 1.21 0.48 3ifbA3 ILE 108 HG23 -0.55 -0.03 0.03 -0.04 0.93 0.34 3ifbA3 ILE 108 HD13 0.19 -0.10 -0.43 -0.04 0.88 0.50 3ifbA3 ILE 109 H -0.16 0.58 0.33 -0.55 8.25 8.44 3ifbA3 ILE 109 HA -0.05 0.15 0.76 -0.75 4.18 4.28 3ifbA3 ILE 109 HB -0.06 0.04 0.06 -0.04 1.89 1.89 3ifbA3 ILE 109 HG12 -0.01 -0.06 -0.25 -0.04 1.49 1.13 3ifbA3 ILE 109 HG13 -0.02 0.03 0.01 -0.04 1.21 1.19 3ifbA3 ILE 109 HG23 -0.06 -0.02 0.03 -0.04 0.93 0.83 3ifbA3 ILE 109 HD13 -0.02 -0.00 -0.03 -0.04 0.88 0.79 3ifbA3 GLY 110 H 0.01 0.20 -0.04 -0.55 8.43 8.05 3ifbA3 GLY 110 HA2 0.06 0.05 0.34 -0.51 4.01 3.96 3ifbA3 GLY 110 HA3 0.04 0.00 0.33 -0.51 4.01 3.88 3ifbA3 ASP 111 H 0.08 0.14 0.26 -0.55 8.40 8.33 3ifbA3 ASP 111 HA 0.23 0.15 0.73 -0.75 4.63 4.99 3ifbA3 ASP 111 HB2 0.14 -0.00 0.23 -0.04 2.71 3.03 3ifbA3 ASP 111 HB3 0.10 -0.00 0.06 -0.04 2.70 2.82 3ifbA3 GLU 112 H 0.06 0.71 0.03 -0.55 8.60 8.85 3ifbA3 GLU 112 HA 0.19 0.06 0.91 -0.75 4.29 4.69 3ifbA3 GLU 112 HB2 -0.00 0.03 0.13 -0.04 2.09 2.21 3ifbA3 GLU 112 HB3 -0.08 0.00 -0.09 -0.04 1.99 1.79 3ifbA3 GLU 112 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.27 3ifbA3 GLU 112 HG3 0.09 0.21 0.25 -0.04 2.34 2.85 3ifbA3 LEU 113 H -0.72 0.40 0.05 -0.55 8.37 7.56 3ifbA3 LEU 113 HA -0.64 0.17 0.86 -0.75 4.35 3.99 3ifbA3 LEU 113 HB2 -2.66 -0.03 -0.12 -0.04 1.64 -1.22 3ifbA3 LEU 113 HB3 -1.60 -0.10 0.03 -0.04 1.64 -0.07 3ifbA3 LEU 113 HG -0.55 0.15 -0.11 -0.04 1.64 1.09 3ifbA3 LEU 113 HD13 -0.54 -0.02 -0.19 -0.04 0.93 0.14 3ifbA3 LEU 113 HD23 -0.65 -0.03 -0.28 -0.04 0.89 -0.11 3ifbA3 VAL 114 H -0.23 0.45 0.29 -0.55 8.24 8.20 3ifbA3 VAL 114 HA -0.05 0.07 0.98 -0.75 4.13 4.37 3ifbA3 VAL 114 HB -0.09 -0.00 0.07 -0.04 2.12 2.06 3ifbA3 VAL 114 HG13 -0.04 -0.00 -0.25 -0.04 0.97 0.63 3ifbA3 VAL 114 HG23 -0.06 0.01 0.05 -0.04 0.95 0.92 3ifbA3 GLN 115 H 0.01 0.73 0.39 -0.55 8.47 9.06 3ifbA3 GLN 115 HA 0.03 0.21 0.57 -0.75 4.36 4.41 3ifbA3 GLN 115 HB2 0.06 -0.01 -0.30 -0.04 2.15 1.87 3ifbA3 GLN 115 HB3 0.11 -0.16 0.02 -0.04 2.02 1.96 3ifbA3 GLN 115 HG2 0.26 -0.05 -0.04 -0.04 2.40 2.52 3ifbA3 GLN 115 HG3 0.14 0.15 0.20 -0.04 2.39 2.83 3ifbA3 GLN 115 HE21 -0.36 0.05 -0.11 -0.04 6.97 6.51 3ifbA3 GLN 115 HE22 -0.86 -0.04 -0.17 -0.04 7.69 6.58 3ifbA3 THR 116 H 0.16 0.43 0.29 -0.55 8.28 8.62 3ifbA3 THR 116 HA 0.05 0.07 1.08 -0.75 4.39 4.83 3ifbA3 THR 116 HB 0.02 0.04 0.09 -0.04 4.32 4.43 3ifbA3 THR 116 HG23 0.01 0.02 -0.27 -0.04 1.22 0.94 3ifbA3 TYR 117 H -0.01 0.74 0.30 -0.55 8.29 8.77 3ifbA3 TYR 117 HA -0.08 0.12 0.80 -0.75 4.56 4.64 3ifbA3 TYR 117 HB2 -0.23 -0.05 -0.11 -0.04 3.06 2.64 3ifbA3 TYR 117 HB3 -0.79 0.00 -0.12 -0.04 2.98 2.04 3ifbA3 TYR 117 HD2 0.08 0.04 -0.26 -0.04 7.15 6.97 3ifbA3 TYR 117 HE2 0.03 0.02 -0.10 -0.04 6.85 6.75 3ifbA3 VAL 118 H -0.02 0.27 0.07 -0.55 8.24 8.00 3ifbA3 VAL 118 HA 0.21 0.20 1.10 -0.75 4.13 4.90 3ifbA3 VAL 118 HB 0.03 -0.06 -0.10 -0.04 2.12 1.95 3ifbA3 VAL 118 HG13 0.01 0.07 -0.02 -0.04 0.97 0.99 3ifbA3 VAL 118 HG23 0.08 0.03 -0.25 -0.04 0.95 0.77 3ifbA3 TYR 119 H 0.41 0.66 0.33 -0.55 8.29 9.14 3ifbA3 TYR 119 HA 0.03 0.18 0.64 -0.75 4.56 4.66 3ifbA3 TYR 119 HB2 0.02 -0.01 0.02 -0.04 3.06 3.05 3ifbA3 TYR 119 HB3 -0.05 -0.09 0.06 -0.04 2.98 2.86 3ifbA3 TYR 119 HD2 -0.09 -0.08 -0.03 -0.04 7.15 6.91 3ifbA3 TYR 119 HE2 -0.09 -0.01 0.07 -0.04 6.85 6.77 3ifbA3 GLU 120 H -0.77 0.28 0.11 -0.55 8.60 7.68 3ifbA3 GLU 120 HA -0.11 0.11 0.24 -0.75 4.29 3.77 3ifbA3 GLU 120 HB2 -0.17 0.03 0.15 -0.04 2.09 2.07 3ifbA3 GLU 120 HB3 -0.22 -0.01 0.10 -0.04 1.99 1.82 3ifbA3 GLU 120 HG2 -0.70 -0.00 0.12 -0.04 2.34 1.72 3ifbA3 GLU 120 HG3 -0.49 0.03 -0.00 -0.04 2.34 1.83 3ifbA3 GLY 121 H 0.15 -0.08 -0.67 -0.55 8.43 7.28 3ifbA3 GLY 121 HA2 0.02 0.14 0.78 -0.51 4.01 4.45 3ifbA3 GLY 121 HA3 0.09 -0.02 0.22 -0.51 4.01 3.79 3ifbA3 VAL 122 H 0.17 0.08 0.08 -0.55 8.24 8.02 3ifbA3 VAL 122 HA 0.09 0.13 0.76 -0.75 4.13 4.35 3ifbA3 VAL 122 HB 0.07 -0.08 -0.21 -0.04 2.12 1.86 3ifbA3 VAL 122 HG13 0.15 -0.02 -0.25 -0.04 0.97 0.81 3ifbA3 VAL 122 HG23 0.04 0.03 -0.21 -0.04 0.95 0.77 3ifbA3 GLU 123 H 0.11 0.15 0.19 -0.55 8.60 8.50 3ifbA3 GLU 123 HA 0.14 0.18 1.03 -0.75 4.29 4.88 3ifbA3 GLU 123 HB2 0.03 0.04 0.07 -0.04 2.09 2.19 3ifbA3 GLU 123 HB3 0.06 0.01 -0.02 -0.04 1.99 2.00 3ifbA3 GLU 123 HG2 0.03 0.02 -0.05 -0.04 2.34 2.30 3ifbA3 GLU 123 HG3 0.05 -0.05 0.04 -0.04 2.34 2.34 3ifbA3 ALA 124 H -0.10 0.52 0.37 -0.55 8.40 8.64 3ifbA3 ALA 124 HA 0.02 -0.01 0.35 -0.75 4.34 3.94 3ifbA3 ALA 124 HB3 -0.13 0.09 -0.03 -0.04 1.41 1.30 3ifbA3 LYS 125 H 0.05 0.29 0.30 -0.55 8.42 8.50 3ifbA3 LYS 125 HA -0.03 0.04 0.66 -0.75 4.32 4.24 3ifbA3 LYS 125 HB2 -0.02 0.35 0.39 -0.04 1.87 2.55 3ifbA3 LYS 125 HB3 -0.01 0.03 -0.12 -0.04 1.79 1.65 3ifbA3 LYS 125 HG2 -0.02 -0.14 -0.09 -0.04 1.46 1.18 3ifbA3 LYS 125 HG3 -0.04 0.05 -0.33 -0.04 1.46 1.10 3ifbA3 LYS 125 HD2 -0.01 0.01 -0.10 -0.04 1.69 1.55 3ifbA3 LYS 125 HD3 -0.02 -0.03 -0.10 -0.04 1.68 1.49 3ifbA3 LYS 125 HE2 -0.04 -0.02 -0.12 -0.04 2.99 2.77 3ifbA3 LYS 125 HE3 -0.02 0.09 -0.07 -0.04 2.99 2.94 3ifbA3 ARG 126 H -0.07 0.78 0.41 -0.55 8.46 9.03 3ifbA3 ARG 126 HA -0.25 0.11 0.97 -0.75 4.34 4.42 3ifbA3 ARG 126 HB2 -0.12 -0.02 0.02 -0.04 1.90 1.73 3ifbA3 ARG 126 HB3 -0.55 0.11 0.13 -0.04 1.80 1.44 3ifbA3 ARG 126 HG2 -0.69 0.05 -0.20 -0.04 1.67 0.78 3ifbA3 ARG 126 HG3 -0.62 -0.04 -0.25 -0.04 1.67 0.72 3ifbA3 ARG 126 HD2 -2.18 -0.04 -0.04 -0.04 3.22 0.92 3ifbA3 ARG 126 HD3 -0.60 -0.02 -0.04 -0.04 3.22 2.52 3ifbA3 ILE 127 H -0.33 0.49 0.25 -0.55 8.25 8.11 3ifbA3 ILE 127 HA -0.09 0.16 1.02 -0.75 4.18 4.51 3ifbA3 ILE 127 HB -0.13 -0.06 0.06 -0.04 1.89 1.72 3ifbA3 ILE 127 HG12 -0.06 0.03 -0.07 -0.04 1.49 1.34 3ifbA3 ILE 127 HG13 -0.08 0.10 -0.21 -0.04 1.21 0.98 3ifbA3 ILE 127 HG23 -0.06 0.03 -0.09 -0.04 0.93 0.77 3ifbA3 ILE 127 HD13 -0.09 -0.02 -0.23 -0.04 0.88 0.50 3ifbA3 PHE 128 H 0.04 0.66 0.34 -0.55 8.34 8.83 3ifbA3 PHE 128 HA -0.02 0.07 1.16 -0.75 4.62 5.08 3ifbA3 PHE 128 HB2 -0.34 0.05 0.07 -0.04 3.15 2.89 3ifbA3 PHE 128 HB3 0.10 -0.05 0.06 -0.04 3.06 3.12 3ifbA3 PHE 128 HD2 -0.09 0.03 -0.38 -0.04 7.28 6.80 3ifbA3 PHE 128 HE2 -0.12 0.01 -0.31 -0.04 7.38 6.92 3ifbA3 PHE 128 HZ -0.18 -0.03 -0.15 -0.04 7.32 6.92 3ifbA3 LYS 129 H 0.31 0.56 0.41 -0.55 8.42 9.15 3ifbA3 LYS 129 HA 0.47 0.10 1.02 -0.75 4.32 5.17 3ifbA3 LYS 129 HB2 0.13 0.04 0.00 -0.04 1.87 2.01 3ifbA3 LYS 129 HB3 0.09 -0.02 -0.13 -0.04 1.79 1.69 3ifbA3 LYS 129 HG2 0.12 -0.01 0.00 -0.04 1.46 1.53 3ifbA3 LYS 129 HG3 0.07 -0.00 -0.06 -0.04 1.46 1.42 3ifbA3 LYS 129 HD2 0.09 -0.07 -0.25 -0.04 1.69 1.42 3ifbA3 LYS 129 HD3 0.09 0.03 -0.89 -0.04 1.68 0.86 3ifbA3 LYS 129 HE2 0.04 -0.03 -0.10 -0.04 2.99 2.85 3ifbA3 LYS 129 HE3 0.03 -0.06 -0.09 -0.04 2.99 2.83 3ifbA3 LYS 130 H 0.38 0.26 0.22 -0.55 8.42 8.73 3ifbA3 LYS 130 HA -0.49 -0.04 0.27 -0.75 4.32 3.30 3ifbA3 LYS 130 HB2 0.11 0.18 0.23 -0.04 1.87 2.36 3ifbA3 LYS 130 HB3 0.05 0.01 0.29 -0.04 1.79 2.10 3ifbA3 LYS 130 HG2 -0.07 0.01 0.10 -0.04 1.46 1.46 3ifbA3 LYS 130 HG3 -0.16 -0.02 0.03 -0.04 1.46 1.27 3ifbA3 LYS 130 HD2 -0.76 -0.10 -0.03 -0.04 1.69 0.76 3ifbA3 LYS 130 HD3 -0.72 0.01 -0.01 -0.04 1.68 0.92 3ifbA3 LYS 130 HE2 -0.30 0.14 0.11 -0.04 2.99 2.90 3ifbA3 LYS 130 HE3 -0.13 0.01 0.05 -0.04 2.99 2.88 3ifbA3 ASP 131 H -0.00 0.33 0.53 -0.55 8.40 8.70 3ifbA3 ASP 131 HA -0.04 0.19 0.31 -0.75 4.63 4.35 3ifbA3 ASP 131 HB2 -0.13 0.01 0.08 -0.04 2.71 2.62 3ifbA3 ASP 131 HB3 -0.30 -0.18 -0.17 -0.04 2.70 2.01