============================================================================= 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 8.683 -10.030 -17.864 -99.200 -91.000 TRP 6 1.040 9.412 -3.611 -11.964 -99.200 -91.000 TRP6 6 1.020 11.209 -3.145 -13.476 -99.200 -91.000 TYR 14 0.840 -1.308 8.994 -13.976 -99.200 -91.000 PHE 17 1.000 -7.429 7.532 -16.638 -99.200 -91.000 HIS 33 0.900 -0.502 15.062 -3.278 -99.200 -91.000 PHE 47 1.000 2.621 -14.115 -13.407 -99.200 -91.000 PHE 55 1.000 -4.078 6.512 -5.938 -99.200 -91.000 PHE 62 1.000 -0.324 -10.291 -12.541 -99.200 -91.000 PHE 68 1.000 -4.965 -6.959 -10.360 -99.200 -91.000 TYR 70 0.840 -5.049 0.741 -8.872 -99.200 -91.000 TRP 82 1.040 -3.101 -7.504 -14.245 -99.200 -91.000 TRP6 82 1.020 -2.219 -6.368 -16.158 -99.200 -91.000 PHE 93 1.000 -6.849 -4.032 -14.417 -99.200 -91.000 TYR 117 0.840 -2.479 1.971 -15.654 -99.200 -91.000 TYR 119 0.840 -8.078 4.429 -17.450 -99.200 -91.000 PHE 128 1.000 5.167 1.583 -12.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ifbA10 ALA 1 HA 0.10 -0.03 0.13 -0.75 4.34 3.79 3ifbA10 ALA 1 HB3 0.21 -0.01 -0.01 -0.04 1.41 1.55 3ifbA10 PHE 2 H 0.13 0.11 0.00 -0.55 8.34 8.03 3ifbA10 PHE 2 HA 0.20 -0.06 0.21 -0.75 4.62 4.23 3ifbA10 PHE 2 HB2 0.06 0.18 -0.18 -0.04 3.15 3.17 3ifbA10 PHE 2 HB3 0.11 -0.06 0.14 -0.04 3.06 3.20 3ifbA10 PHE 2 HD2 0.05 -0.02 -0.13 -0.04 7.28 7.14 3ifbA10 PHE 2 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.32 3ifbA10 PHE 2 HZ -0.01 0.14 0.04 -0.04 7.32 7.46 3ifbA10 ASP 3 H 0.09 0.12 -0.37 -0.55 8.40 7.70 3ifbA10 ASP 3 HA 0.05 0.01 0.43 -0.75 4.63 4.37 3ifbA10 ASP 3 HB2 -0.02 -0.02 0.06 -0.04 2.71 2.69 3ifbA10 ASP 3 HB3 0.01 0.13 -0.13 -0.04 2.70 2.67 3ifbA10 SER 4 H -0.05 0.71 0.26 -0.55 8.46 8.83 3ifbA10 SER 4 HA -0.29 0.13 0.76 -0.75 4.49 4.34 3ifbA10 SER 4 HB2 -1.28 -0.07 -0.27 -0.04 3.95 2.29 3ifbA10 SER 4 HB3 -1.22 -0.03 -0.14 -0.04 3.93 2.50 3ifbA10 THR 5 H -0.32 0.12 0.15 -0.55 8.28 7.68 3ifbA10 THR 5 HA -0.05 0.22 1.12 -0.75 4.39 4.92 3ifbA10 THR 5 HB -0.11 -0.27 0.32 -0.04 4.32 4.22 3ifbA10 THR 5 HG23 0.00 0.04 0.01 -0.04 1.22 1.23 3ifbA10 TRP 6 H 0.14 0.34 0.12 -0.55 7.97 8.03 3ifbA10 TRP 6 HA 0.06 0.15 0.68 -0.75 4.62 4.76 3ifbA10 TRP 6 HB2 0.12 -0.06 -0.10 -0.04 3.23 3.14 3ifbA10 TRP 6 HB3 0.17 0.00 -0.05 -0.04 3.23 3.30 3ifbA10 TRP 6 HD1 -0.06 -0.01 -0.14 -0.04 7.22 6.98 3ifbA10 TRP 6 HE1 -0.10 -0.01 -0.22 -0.04 10.20 9.83 3ifbA10 TRP 6 HE3 0.07 0.03 -0.57 -0.04 7.59 7.08 3ifbA10 TRP 6 HZ2 -0.18 -0.03 -0.21 -0.04 7.44 6.98 3ifbA10 TRP 6 HZ3 -0.02 0.22 0.10 -0.04 7.13 7.40 3ifbA10 TRP 6 HH2 -0.10 0.03 -0.53 -0.04 7.19 6.55 3ifbA10 LYS 7 H 0.45 0.58 0.38 -0.55 8.42 9.27 3ifbA10 LYS 7 HA 0.29 -0.14 0.48 -0.75 4.32 4.20 3ifbA10 LYS 7 HB2 0.05 0.03 0.09 -0.04 1.87 2.01 3ifbA10 LYS 7 HB3 0.10 0.06 0.11 -0.04 1.79 2.02 3ifbA10 LYS 7 HG2 0.04 -0.01 -0.07 -0.04 1.46 1.38 3ifbA10 LYS 7 HG3 0.08 -0.01 -0.22 -0.04 1.46 1.27 3ifbA10 LYS 7 HD2 0.12 -0.03 0.11 -0.04 1.69 1.85 3ifbA10 LYS 7 HD3 0.04 0.22 -0.12 -0.04 1.68 1.78 3ifbA10 LYS 7 HE2 0.04 0.04 -0.17 -0.04 2.99 2.86 3ifbA10 LYS 7 HE3 0.04 -0.06 -0.06 -0.04 2.99 2.88 3ifbA10 VAL 8 H -0.14 0.11 0.06 -0.55 8.24 7.72 3ifbA10 VAL 8 HA -0.94 0.03 0.48 -0.75 4.13 2.95 3ifbA10 VAL 8 HB -0.42 0.02 0.18 -0.04 2.12 1.85 3ifbA10 VAL 8 HG13 -0.22 -0.02 -0.26 -0.04 0.97 0.43 3ifbA10 VAL 8 HG23 -0.98 -0.02 0.04 -0.04 0.95 -0.05 3ifbA10 ASP 9 H -0.28 0.64 0.55 -0.55 8.40 8.76 3ifbA10 ASP 9 HA -0.07 0.16 0.85 -0.75 4.63 4.81 3ifbA10 ASP 9 HB2 -0.01 0.01 0.03 -0.04 2.71 2.71 3ifbA10 ASP 9 HB3 -0.04 -0.04 0.07 -0.04 2.70 2.65 3ifbA10 ARG 10 H -0.14 0.21 0.40 -0.55 8.46 8.38 3ifbA10 ARG 10 HA -0.11 0.17 0.71 -0.75 4.34 4.35 3ifbA10 ARG 10 HB2 -0.04 0.02 0.18 -0.04 1.90 2.01 3ifbA10 ARG 10 HB3 -0.05 0.05 -0.31 -0.04 1.80 1.45 3ifbA10 ARG 10 HG2 -0.05 -0.13 -0.05 -0.04 1.67 1.40 3ifbA10 ARG 10 HG3 -0.04 0.05 -0.18 -0.04 1.67 1.46 3ifbA10 ARG 10 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 3ifbA10 ARG 10 HD3 -0.02 0.04 -0.03 -0.04 3.22 3.17 3ifbA10 SER 11 H -0.08 0.25 0.27 -0.55 8.46 8.36 3ifbA10 SER 11 HA -0.11 0.29 0.94 -0.75 4.49 4.85 3ifbA10 SER 11 HB2 -0.22 -0.10 -0.06 -0.04 3.95 3.53 3ifbA10 SER 11 HB3 -0.57 0.07 0.15 -0.04 3.93 3.54 3ifbA10 GLU 12 H 0.05 0.43 0.35 -0.55 8.60 8.88 3ifbA10 GLU 12 HA 0.08 0.07 0.66 -0.75 4.29 4.34 3ifbA10 GLU 12 HB2 0.06 -0.01 0.11 -0.04 2.09 2.21 3ifbA10 GLU 12 HB3 0.03 0.12 0.00 -0.04 1.99 2.11 3ifbA10 GLU 12 HG2 0.03 0.01 -0.13 -0.04 2.34 2.21 3ifbA10 GLU 12 HG3 0.08 -0.07 0.01 -0.04 2.34 2.32 3ifbA10 ASN 13 H 0.09 0.21 0.20 -0.55 8.53 8.48 3ifbA10 ASN 13 HA 0.10 -0.01 0.40 -0.75 4.76 4.49 3ifbA10 ASN 13 HB2 0.12 0.13 -0.09 -0.04 2.88 3.00 3ifbA10 ASN 13 HB3 0.13 -0.00 0.26 -0.04 2.79 3.14 3ifbA10 ASN 13 HD21 0.07 -0.06 0.08 -0.04 7.03 7.09 3ifbA10 ASN 13 HD22 0.05 0.05 0.07 -0.04 7.74 7.87 3ifbA10 TYR 14 H 0.19 0.05 -0.22 -0.55 8.29 7.76 3ifbA10 TYR 14 HA 0.18 0.25 0.56 -0.75 4.56 4.79 3ifbA10 TYR 14 HB2 0.06 0.08 -0.16 -0.04 3.06 3.00 3ifbA10 TYR 14 HB3 0.04 -0.00 -0.03 -0.04 2.98 2.95 3ifbA10 TYR 14 HD2 0.05 0.03 -0.10 -0.04 7.15 7.10 3ifbA10 TYR 14 HE2 -0.04 0.05 -0.09 -0.04 6.85 6.72 3ifbA10 ASP 15 H 0.10 0.10 0.09 -0.55 8.40 8.14 3ifbA10 ASP 15 HA -0.16 0.12 0.61 -0.75 4.63 4.45 3ifbA10 ASP 15 HB2 0.01 0.00 0.03 -0.04 2.71 2.71 3ifbA10 ASP 15 HB3 -0.04 0.06 0.02 -0.04 2.70 2.69 3ifbA10 LYS 16 H 0.02 -0.08 -0.30 -0.55 8.42 7.50 3ifbA10 LYS 16 HA -0.05 0.16 0.37 -0.75 4.32 4.04 3ifbA10 LYS 16 HB2 0.03 -0.07 0.04 -0.04 1.87 1.83 3ifbA10 LYS 16 HB3 0.05 0.05 -0.07 -0.04 1.79 1.77 3ifbA10 LYS 16 HG2 -0.00 0.05 -0.09 -0.04 1.46 1.37 3ifbA10 LYS 16 HG3 -0.01 0.02 -0.00 -0.04 1.46 1.43 3ifbA10 LYS 16 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 3ifbA10 LYS 16 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.67 3ifbA10 LYS 16 HE2 0.02 0.02 -0.01 -0.04 2.99 2.99 3ifbA10 LYS 16 HE3 0.02 0.03 -0.03 -0.04 2.99 2.96 3ifbA10 PHE 17 H 0.08 0.14 -0.58 -0.55 8.34 7.42 3ifbA10 PHE 17 HA -0.09 0.05 0.33 -0.75 4.62 4.16 3ifbA10 PHE 17 HB2 0.01 0.05 0.10 -0.04 3.15 3.26 3ifbA10 PHE 17 HB3 -0.13 0.04 0.26 -0.04 3.06 3.19 3ifbA10 PHE 17 HD2 -0.29 0.01 -0.03 -0.04 7.28 6.93 3ifbA10 PHE 17 HE2 -0.78 -0.01 -0.12 -0.04 7.38 6.42 3ifbA10 PHE 17 HZ -1.03 -0.03 -0.14 -0.04 7.32 6.08 3ifbA10 MET 18 H -0.59 0.49 -0.31 -0.55 8.47 7.51 3ifbA10 MET 18 HA -1.47 0.00 0.30 -0.75 4.52 2.60 3ifbA10 MET 18 HB2 -0.41 0.04 0.11 -0.04 2.15 1.85 3ifbA10 MET 18 HB3 -0.39 -0.08 -0.06 -0.04 2.03 1.46 3ifbA10 MET 18 HG2 -0.44 -0.05 -0.03 -0.04 2.63 2.07 3ifbA10 MET 18 HG3 -0.58 0.11 0.03 -0.04 2.56 2.08 3ifbA10 MET 18 HE3 0.00 0.01 -0.07 -0.04 2.10 2.00 3ifbA10 GLU 19 H -0.30 0.55 -0.27 -0.55 8.60 8.03 3ifbA10 GLU 19 HA -0.19 -0.06 0.24 -0.75 4.29 3.54 3ifbA10 GLU 19 HB2 -0.12 -0.03 0.11 -0.04 2.09 2.00 3ifbA10 GLU 19 HB3 -0.12 0.11 0.17 -0.04 1.99 2.10 3ifbA10 GLU 19 HG2 -0.08 0.05 -0.25 -0.04 2.34 2.01 3ifbA10 GLU 19 HG3 -0.09 -0.05 0.02 -0.04 2.34 2.18 3ifbA10 LYS 20 H -0.24 0.60 -0.28 -0.55 8.42 7.95 3ifbA10 LYS 20 HA -0.09 0.02 0.36 -0.75 4.32 3.85 3ifbA10 LYS 20 HB2 -0.09 0.11 0.10 -0.04 1.87 1.95 3ifbA10 LYS 20 HB3 -0.02 -0.04 0.03 -0.04 1.79 1.71 3ifbA10 LYS 20 HG2 -0.06 -0.02 -0.01 -0.04 1.46 1.33 3ifbA10 LYS 20 HG3 -0.00 -0.11 -0.17 -0.04 1.46 1.13 3ifbA10 LYS 20 HD2 0.01 -0.07 -0.05 -0.04 1.69 1.54 3ifbA10 LYS 20 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.64 3ifbA10 LYS 20 HE2 -0.02 0.05 0.03 -0.04 2.99 3.00 3ifbA10 LYS 20 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3ifbA10 MET 21 H -0.41 0.53 -0.17 -0.55 8.47 7.87 3ifbA10 MET 21 HA -0.08 0.06 0.51 -0.75 4.52 4.26 3ifbA10 MET 21 HB2 -0.38 0.08 0.12 -0.04 2.15 1.94 3ifbA10 MET 21 HB3 -0.13 -0.06 -0.02 -0.04 2.03 1.78 3ifbA10 MET 21 HG2 -0.48 0.17 0.01 -0.04 2.63 2.29 3ifbA10 MET 21 HG3 -0.16 -0.11 -0.06 -0.04 2.56 2.19 3ifbA10 MET 21 HE3 0.13 0.02 -0.22 -0.04 2.10 1.99 3ifbA10 GLY 22 H -0.16 0.57 -0.37 -0.55 8.43 7.93 3ifbA10 GLY 22 HA2 -0.10 0.18 0.29 -0.51 4.01 3.86 3ifbA10 GLY 22 HA3 -0.07 -0.03 0.51 -0.51 4.01 3.91 3ifbA10 VAL 23 H -0.18 0.05 -0.46 -0.55 8.24 7.10 3ifbA10 VAL 23 HA -0.11 -0.03 0.37 -0.75 4.13 3.61 3ifbA10 VAL 23 HB -0.25 0.28 -0.17 -0.04 2.12 1.94 3ifbA10 VAL 23 HG13 -0.16 -0.04 -0.52 -0.04 0.97 0.21 3ifbA10 VAL 23 HG23 -0.22 -0.03 -0.01 -0.04 0.95 0.64 3ifbA10 ASN 24 H -0.09 0.06 0.04 -0.55 8.53 7.99 3ifbA10 ASN 24 HA -0.07 0.26 0.71 -0.75 4.76 4.91 3ifbA10 ASN 24 HB2 -0.06 0.07 0.12 -0.04 2.88 2.97 3ifbA10 ASN 24 HB3 -0.06 -0.23 0.02 -0.04 2.79 2.48 3ifbA10 ASN 24 HD21 -0.05 0.12 -0.09 -0.04 7.03 6.97 3ifbA10 ASN 24 HD22 -0.04 0.04 0.01 -0.04 7.74 7.71 3ifbA10 ILE 25 H -0.06 0.29 0.12 -0.55 8.25 8.05 3ifbA10 ILE 25 HA -0.07 0.04 0.27 -0.75 4.18 3.67 3ifbA10 ILE 25 HB -0.04 0.02 0.02 -0.04 1.89 1.84 3ifbA10 ILE 25 HG12 -0.04 0.06 0.06 -0.04 1.49 1.53 3ifbA10 ILE 25 HG13 -0.04 -0.08 -0.07 -0.04 1.21 0.98 3ifbA10 ILE 25 HG23 -0.05 0.04 0.06 -0.04 0.93 0.93 3ifbA10 ILE 25 HD13 -0.02 0.02 -0.06 -0.04 0.88 0.78 3ifbA10 VAL 26 H -0.05 0.07 -0.67 -0.55 8.24 7.04 3ifbA10 VAL 26 HA -0.03 0.11 0.43 -0.75 4.13 3.87 3ifbA10 VAL 26 HB -0.04 0.04 -0.02 -0.04 2.12 2.06 3ifbA10 VAL 26 HG13 -0.02 0.03 0.01 -0.04 0.97 0.94 3ifbA10 VAL 26 HG23 -0.03 0.02 -0.03 -0.04 0.95 0.86 3ifbA10 LYS 27 H -0.08 0.51 -0.10 -0.55 8.42 8.20 3ifbA10 LYS 27 HA -0.11 0.09 0.51 -0.75 4.32 4.07 3ifbA10 LYS 27 HB2 -0.12 0.06 0.01 -0.04 1.87 1.77 3ifbA10 LYS 27 HB3 -0.14 -0.07 -0.02 -0.04 1.79 1.52 3ifbA10 LYS 27 HG2 -0.11 0.04 0.10 -0.04 1.46 1.46 3ifbA10 LYS 27 HG3 -0.14 -0.06 0.04 -0.04 1.46 1.27 3ifbA10 LYS 27 HD2 -0.19 -0.26 -0.04 -0.04 1.69 1.15 3ifbA10 LYS 27 HD3 -0.21 0.02 -0.04 -0.04 1.68 1.40 3ifbA10 LYS 27 HE2 -0.10 -0.00 -0.08 -0.04 2.99 2.77 3ifbA10 LYS 27 HE3 -0.13 0.17 -0.52 -0.04 2.99 2.47 3ifbA10 ARG 28 H -0.09 0.24 -0.33 -0.55 8.46 7.73 3ifbA10 ARG 28 HA -0.06 -0.07 0.28 -0.75 4.34 3.73 3ifbA10 ARG 28 HB2 -0.06 0.20 0.02 -0.04 1.90 2.02 3ifbA10 ARG 28 HB3 -0.06 -0.06 0.06 -0.04 1.80 1.69 3ifbA10 ARG 28 HG2 -0.15 -0.09 -0.10 -0.04 1.67 1.30 3ifbA10 ARG 28 HG3 -0.12 0.04 -0.16 -0.04 1.67 1.39 3ifbA10 ARG 28 HD2 -0.11 -0.09 0.04 -0.04 3.22 3.02 3ifbA10 ARG 28 HD3 -0.18 -0.01 -0.02 -0.04 3.22 2.97 3ifbA10 LYS 29 H -0.05 0.29 -0.35 -0.55 8.42 7.76 3ifbA10 LYS 29 HA -0.01 0.05 0.49 -0.75 4.32 4.09 3ifbA10 LYS 29 HB2 -0.02 0.06 0.15 -0.04 1.87 2.02 3ifbA10 LYS 29 HB3 0.02 0.02 -0.02 -0.04 1.79 1.78 3ifbA10 LYS 29 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 3ifbA10 LYS 29 HG3 0.02 -0.00 0.05 -0.04 1.46 1.48 3ifbA10 LYS 29 HD2 -0.02 -0.04 -0.16 -0.04 1.69 1.43 3ifbA10 LYS 29 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 3ifbA10 LYS 29 HE2 -0.03 -0.05 -0.17 -0.04 2.99 2.71 3ifbA10 LYS 29 HE3 -0.02 -0.06 -0.07 -0.04 2.99 2.79 3ifbA10 LEU 30 H -0.12 0.37 -0.29 -0.55 8.37 7.79 3ifbA10 LEU 30 HA -1.39 0.16 0.85 -0.75 4.35 3.21 3ifbA10 LEU 30 HB2 -0.51 -0.02 0.02 -0.04 1.64 1.09 3ifbA10 LEU 30 HB3 -0.21 0.04 -0.00 -0.04 1.64 1.43 3ifbA10 LEU 30 HG 0.09 -0.02 -0.22 -0.04 1.64 1.45 3ifbA10 LEU 30 HD13 0.19 -0.01 -0.13 -0.04 0.93 0.94 3ifbA10 LEU 30 HD23 -0.04 0.03 0.08 -0.04 0.89 0.92 3ifbA10 ALA 31 H -0.04 0.54 0.23 -0.55 8.40 8.58 3ifbA10 ALA 31 HA 0.17 0.06 0.48 -0.75 4.34 4.29 3ifbA10 ALA 31 HB3 0.10 -0.01 -0.04 -0.04 1.41 1.42 3ifbA10 ALA 32 H -0.03 0.66 -0.22 -0.55 8.40 8.26 3ifbA10 ALA 32 HA 0.06 -0.08 0.41 -0.75 4.34 3.98 3ifbA10 ALA 32 HB3 0.04 0.05 -0.04 -0.04 1.41 1.42 3ifbA10 HIS 33 H -0.13 0.25 -0.61 -0.55 8.41 7.39 3ifbA10 HIS 33 HA 0.02 0.11 0.59 -0.75 4.63 4.61 3ifbA10 HIS 33 HB2 0.02 -0.02 0.07 -0.04 3.26 3.29 3ifbA10 HIS 33 HB3 0.03 -0.04 -0.11 -0.04 3.20 3.03 3ifbA10 HIS 33 HD2 0.04 -0.02 -0.21 -0.04 6.97 6.73 3ifbA10 HIS 33 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.66 3ifbA10 ASP 34 H 0.03 0.24 -0.05 -0.55 8.40 8.07 3ifbA10 ASP 34 HA 0.09 0.06 0.45 -0.75 4.63 4.47 3ifbA10 ASP 34 HB2 -0.36 -0.24 0.04 -0.04 2.71 2.11 3ifbA10 ASP 34 HB3 0.07 0.00 -0.06 -0.04 2.70 2.68 3ifbA10 ASN 35 H -0.02 0.11 -0.02 -0.55 8.53 8.05 3ifbA10 ASN 35 HA -0.10 0.02 0.24 -0.75 4.76 4.16 3ifbA10 ASN 35 HB2 -0.04 0.11 0.17 -0.04 2.88 3.08 3ifbA10 ASN 35 HB3 -0.07 -0.03 0.06 -0.04 2.79 2.70 3ifbA10 ASN 35 HD21 -0.03 -0.04 -0.12 -0.04 7.03 6.80 3ifbA10 ASN 35 HD22 0.02 0.08 -0.20 -0.04 7.74 7.59 3ifbA10 LEU 36 H -0.11 0.13 -0.02 -0.55 8.37 7.82 3ifbA10 LEU 36 HA -0.02 0.19 0.75 -0.75 4.35 4.52 3ifbA10 LEU 36 HB2 -0.05 0.02 -0.54 -0.04 1.64 1.03 3ifbA10 LEU 36 HB3 -0.03 -0.08 -0.03 -0.04 1.64 1.46 3ifbA10 LEU 36 HG 0.10 0.04 0.00 -0.04 1.64 1.75 3ifbA10 LEU 36 HD13 0.23 -0.03 -0.12 -0.04 0.93 0.97 3ifbA10 LEU 36 HD23 0.34 0.04 -0.19 -0.04 0.89 1.04 3ifbA10 LYS 37 H 0.12 0.77 0.22 -0.55 8.42 8.97 3ifbA10 LYS 37 HA 0.36 0.03 0.88 -0.75 4.32 4.83 3ifbA10 LYS 37 HB2 0.10 -0.09 0.14 -0.04 1.87 1.98 3ifbA10 LYS 37 HB3 0.08 -0.02 -0.01 -0.04 1.79 1.81 3ifbA10 LYS 37 HG2 0.14 -0.06 -0.26 -0.04 1.46 1.24 3ifbA10 LYS 37 HG3 0.16 0.32 0.23 -0.04 1.46 2.13 3ifbA10 LYS 37 HD2 0.06 0.00 -0.00 -0.04 1.69 1.71 3ifbA10 LYS 37 HD3 0.07 -0.06 -0.05 -0.04 1.68 1.59 3ifbA10 LYS 37 HE2 0.07 -0.03 -0.09 -0.04 2.99 2.90 3ifbA10 LYS 37 HE3 0.07 0.13 -0.05 -0.04 2.99 3.10 3ifbA10 LEU 38 H 0.34 0.47 0.06 -0.55 8.37 8.69 3ifbA10 LEU 38 HA 0.21 0.24 0.89 -0.75 4.35 4.93 3ifbA10 LEU 38 HB2 0.26 -0.00 -0.41 -0.04 1.64 1.44 3ifbA10 LEU 38 HB3 0.36 -0.08 -0.01 -0.04 1.64 1.87 3ifbA10 LEU 38 HG -0.03 -0.03 -0.20 -0.04 1.64 1.34 3ifbA10 LEU 38 HD13 0.17 -0.04 -0.42 -0.04 0.93 0.59 3ifbA10 LEU 38 HD23 0.06 0.02 -0.21 -0.04 0.89 0.72 3ifbA10 THR 39 H 0.14 0.37 0.26 -0.55 8.28 8.50 3ifbA10 THR 39 HA 0.07 0.20 0.97 -0.75 4.39 4.87 3ifbA10 THR 39 HB 0.06 -0.04 0.17 -0.04 4.32 4.47 3ifbA10 THR 39 HG23 0.01 0.03 -0.22 -0.04 1.22 1.00 3ifbA10 ILE 40 H 0.13 0.46 0.20 -0.55 8.25 8.48 3ifbA10 ILE 40 HA 0.08 0.28 0.93 -0.75 4.18 4.72 3ifbA10 ILE 40 HB 0.24 -0.08 -0.06 -0.04 1.89 1.94 3ifbA10 ILE 40 HG12 0.19 0.09 -0.13 -0.04 1.49 1.60 3ifbA10 ILE 40 HG13 0.08 0.06 -0.08 -0.04 1.21 1.23 3ifbA10 ILE 40 HG23 0.30 0.01 -0.19 -0.04 0.93 1.02 3ifbA10 ILE 40 HD13 0.11 -0.03 -0.13 -0.04 0.88 0.79 3ifbA10 THR 41 H -0.01 0.43 0.04 -0.55 8.28 8.20 3ifbA10 THR 41 HA -0.02 0.02 0.76 -0.75 4.39 4.39 3ifbA10 THR 41 HB -0.01 -0.00 -0.01 -0.04 4.32 4.25 3ifbA10 THR 41 HG23 -0.04 0.00 -0.07 -0.04 1.22 1.07 3ifbA10 GLN 42 H -0.06 0.17 0.20 -0.55 8.47 8.23 3ifbA10 GLN 42 HA -0.27 0.08 0.86 -0.75 4.36 4.28 3ifbA10 GLN 42 HB2 -0.17 0.05 0.15 -0.04 2.15 2.14 3ifbA10 GLN 42 HB3 -0.44 0.00 0.24 -0.04 2.02 1.77 3ifbA10 GLN 42 HG2 -0.69 -0.09 0.14 -0.04 2.40 1.72 3ifbA10 GLN 42 HG3 -0.07 0.08 0.15 -0.04 2.39 2.52 3ifbA10 GLN 42 HE21 -0.01 -0.10 -0.01 -0.04 6.97 6.81 3ifbA10 GLN 42 HE22 0.17 0.42 0.20 -0.04 7.69 8.44 3ifbA10 GLU 43 H -0.30 0.67 0.40 -0.55 8.60 8.83 3ifbA10 GLU 43 HA -0.10 0.10 0.61 -0.75 4.29 4.15 3ifbA10 GLU 43 HB2 -0.08 0.17 -0.36 -0.04 2.09 1.77 3ifbA10 GLU 43 HB3 -0.10 -0.03 -0.18 -0.04 1.99 1.64 3ifbA10 GLU 43 HG2 -0.04 0.01 -0.05 -0.04 2.34 2.21 3ifbA10 GLU 43 HG3 -0.05 0.04 -0.06 -0.04 2.34 2.23 3ifbA10 GLY 44 H -0.06 0.13 0.08 -0.55 8.43 8.04 3ifbA10 GLY 44 HA2 -0.06 0.00 0.34 -0.51 4.01 3.78 3ifbA10 GLY 44 HA3 -0.04 0.05 0.36 -0.51 4.01 3.87 3ifbA10 ASN 45 H -0.10 0.05 0.21 -0.55 8.53 8.15 3ifbA10 ASN 45 HA -0.06 -0.04 0.39 -0.75 4.76 4.29 3ifbA10 ASN 45 HB2 0.01 -0.05 0.03 -0.04 2.88 2.82 3ifbA10 ASN 45 HB3 0.02 0.11 -0.13 -0.04 2.79 2.74 3ifbA10 ASN 45 HD21 0.09 0.04 0.22 -0.04 7.03 7.34 3ifbA10 ASN 45 HD22 0.10 0.06 0.03 -0.04 7.74 7.89 3ifbA10 LYS 46 H -0.32 0.54 0.11 -0.55 8.42 8.19 3ifbA10 LYS 46 HA 0.14 0.08 0.74 -0.75 4.32 4.53 3ifbA10 LYS 46 HB2 -0.01 0.24 -0.33 -0.04 1.87 1.73 3ifbA10 LYS 46 HB3 -0.09 -0.14 -0.39 -0.04 1.79 1.13 3ifbA10 LYS 46 HG2 -0.05 -0.06 -0.22 -0.04 1.46 1.09 3ifbA10 LYS 46 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.39 3ifbA10 LYS 46 HD2 -0.00 -0.01 -0.10 -0.04 1.69 1.53 3ifbA10 LYS 46 HD3 0.01 -0.04 -0.10 -0.04 1.68 1.51 3ifbA10 LYS 46 HE2 0.06 -0.02 -0.09 -0.04 2.99 2.90 3ifbA10 LYS 46 HE3 0.04 0.10 -0.04 -0.04 2.99 3.04 3ifbA10 PHE 47 H 0.07 0.66 0.23 -0.55 8.34 8.75 3ifbA10 PHE 47 HA -0.25 0.13 0.81 -0.75 4.62 4.56 3ifbA10 PHE 47 HB2 -1.74 -0.04 0.19 -0.04 3.15 1.52 3ifbA10 PHE 47 HB3 -1.07 -0.01 0.02 -0.04 3.06 1.96 3ifbA10 PHE 47 HD2 -0.03 0.08 -0.11 -0.04 7.28 7.18 3ifbA10 PHE 47 HE2 -0.00 0.06 -0.18 -0.04 7.38 7.22 3ifbA10 PHE 47 HZ -0.01 0.03 -0.09 -0.04 7.32 7.21 3ifbA10 THR 48 H -0.11 0.50 0.10 -0.55 8.28 8.23 3ifbA10 THR 48 HA -0.03 0.05 0.78 -0.75 4.39 4.42 3ifbA10 THR 48 HB -0.02 -0.04 0.06 -0.04 4.32 4.28 3ifbA10 THR 48 HG23 -0.01 0.06 -0.01 -0.04 1.22 1.23 3ifbA10 VAL 49 H 0.08 0.64 0.58 -0.55 8.24 8.99 3ifbA10 VAL 49 HA 0.10 0.23 0.98 -0.75 4.13 4.68 3ifbA10 VAL 49 HB 0.34 0.04 -0.06 -0.04 2.12 2.39 3ifbA10 VAL 49 HG13 0.30 -0.05 -0.20 -0.04 0.97 0.98 3ifbA10 VAL 49 HG23 0.12 -0.01 -0.19 -0.04 0.95 0.83 3ifbA10 LYS 50 H 0.14 0.25 0.14 -0.55 8.42 8.39 3ifbA10 LYS 50 HA 0.13 0.20 0.84 -0.75 4.32 4.74 3ifbA10 LYS 50 HB2 0.08 0.09 -0.06 -0.04 1.87 1.93 3ifbA10 LYS 50 HB3 0.09 -0.13 0.24 -0.04 1.79 1.95 3ifbA10 LYS 50 HG2 0.10 -0.06 -0.25 -0.04 1.46 1.21 3ifbA10 LYS 50 HG3 0.08 0.05 -0.07 -0.04 1.46 1.48 3ifbA10 LYS 50 HD2 0.05 0.03 -0.04 -0.04 1.69 1.69 3ifbA10 LYS 50 HD3 0.06 -0.03 -0.03 -0.04 1.68 1.63 3ifbA10 LYS 50 HE2 0.06 -0.05 -0.10 -0.04 2.99 2.86 3ifbA10 LYS 50 HE3 0.05 0.03 -0.10 -0.04 2.99 2.93 3ifbA10 GLU 51 H 0.22 0.52 0.10 -0.55 8.60 8.90 3ifbA10 GLU 51 HA 0.24 0.17 0.60 -0.75 4.29 4.55 3ifbA10 GLU 51 HB2 0.37 -0.03 0.24 -0.04 2.09 2.64 3ifbA10 GLU 51 HB3 0.41 0.03 0.02 -0.04 1.99 2.41 3ifbA10 GLU 51 HG2 0.34 -0.07 -0.02 -0.04 2.34 2.55 3ifbA10 GLU 51 HG3 0.52 0.01 -0.03 -0.04 2.34 2.81 3ifbA10 SER 52 H 0.17 0.39 0.27 -0.55 8.46 8.74 3ifbA10 SER 52 HA 0.10 -0.02 0.50 -0.75 4.49 4.32 3ifbA10 SER 52 HB2 0.10 0.06 0.01 -0.04 3.95 4.08 3ifbA10 SER 52 HB3 0.10 -0.16 -0.02 -0.04 3.93 3.81 3ifbA10 SER 53 H 0.06 0.17 0.21 -0.55 8.46 8.36 3ifbA10 SER 53 HA -0.06 0.12 0.22 -0.75 4.49 4.02 3ifbA10 SER 53 HB2 -0.58 -0.06 0.01 -0.04 3.95 3.27 3ifbA10 SER 53 HB3 -0.08 0.17 0.05 -0.04 3.93 4.03 3ifbA10 ALA 54 H -0.09 0.47 0.10 -0.55 8.40 8.33 3ifbA10 ALA 54 HA 0.06 0.06 0.44 -0.75 4.34 4.15 3ifbA10 ALA 54 HB3 0.10 0.04 0.12 -0.04 1.41 1.64 3ifbA10 PHE 55 H -0.03 -0.01 -0.46 -0.55 8.34 7.28 3ifbA10 PHE 55 HA 0.01 0.01 0.33 -0.75 4.62 4.22 3ifbA10 PHE 55 HB2 0.02 -0.01 -0.24 -0.04 3.15 2.87 3ifbA10 PHE 55 HB3 -0.03 0.22 -0.21 -0.04 3.06 3.00 3ifbA10 PHE 55 HD2 -0.03 0.12 -0.17 -0.04 7.28 7.16 3ifbA10 PHE 55 HE2 0.09 0.02 -0.08 -0.04 7.38 7.37 3ifbA10 PHE 55 HZ 0.08 -0.02 -0.04 -0.04 7.32 7.29 3ifbA10 ARG 56 H 0.16 0.17 -0.46 -0.55 8.46 7.78 3ifbA10 ARG 56 HA 0.08 -0.03 0.26 -0.75 4.34 3.91 3ifbA10 ARG 56 HB2 0.07 0.09 0.22 -0.04 1.90 2.25 3ifbA10 ARG 56 HB3 0.07 0.00 0.28 -0.04 1.80 2.11 3ifbA10 ARG 56 HG2 0.05 0.03 -0.08 -0.04 1.67 1.63 3ifbA10 ARG 56 HG3 0.05 -0.06 -0.00 -0.04 1.67 1.62 3ifbA10 ARG 56 HD2 0.04 0.01 0.04 -0.04 3.22 3.26 3ifbA10 ARG 56 HD3 0.03 -0.01 0.04 -0.04 3.22 3.24 3ifbA10 ASN 57 H 0.08 0.09 0.14 -0.55 8.53 8.30 3ifbA10 ASN 57 HA 0.11 0.04 0.39 -0.75 4.76 4.54 3ifbA10 ASN 57 HB2 0.08 0.01 -0.18 -0.04 2.88 2.74 3ifbA10 ASN 57 HB3 0.07 -0.04 0.05 -0.04 2.79 2.83 3ifbA10 ASN 57 HD21 0.06 -0.07 -0.13 -0.04 7.03 6.85 3ifbA10 ASN 57 HD22 0.05 0.04 -0.12 -0.04 7.74 7.67 3ifbA10 ILE 58 H 0.16 0.55 0.07 -0.55 8.25 8.49 3ifbA10 ILE 58 HA 0.08 0.21 0.88 -0.75 4.18 4.60 3ifbA10 ILE 58 HB 0.27 -0.12 0.06 -0.04 1.89 2.05 3ifbA10 ILE 58 HG12 0.24 0.04 -0.02 -0.04 1.49 1.71 3ifbA10 ILE 58 HG13 0.10 -0.02 -0.01 -0.04 1.21 1.24 3ifbA10 ILE 58 HG23 0.07 0.02 0.02 -0.04 0.93 1.00 3ifbA10 ILE 58 HD13 0.05 0.03 -0.25 -0.04 0.88 0.68 3ifbA10 GLU 59 H 0.06 0.20 0.12 -0.55 8.60 8.44 3ifbA10 GLU 59 HA 0.10 0.09 0.88 -0.75 4.29 4.60 3ifbA10 GLU 59 HB2 0.05 -0.01 0.08 -0.04 2.09 2.17 3ifbA10 GLU 59 HB3 0.04 -0.02 0.13 -0.04 1.99 2.10 3ifbA10 GLU 59 HG2 0.05 0.01 -0.16 -0.04 2.34 2.20 3ifbA10 GLU 59 HG3 0.06 0.07 0.10 -0.04 2.34 2.52 3ifbA10 VAL 60 H 0.13 0.72 0.35 -0.55 8.24 8.89 3ifbA10 VAL 60 HA -0.03 0.13 0.74 -0.75 4.13 4.22 3ifbA10 VAL 60 HB 0.23 -0.07 -0.08 -0.04 2.12 2.15 3ifbA10 VAL 60 HG13 -0.95 0.02 0.14 -0.04 0.97 0.13 3ifbA10 VAL 60 HG23 0.21 0.00 -0.35 -0.04 0.95 0.77 3ifbA10 VAL 61 H 0.17 0.26 0.23 -0.55 8.24 8.35 3ifbA10 VAL 61 HA 0.21 0.12 0.78 -0.75 4.13 4.50 3ifbA10 VAL 61 HB 0.08 0.03 0.01 -0.04 2.12 2.19 3ifbA10 VAL 61 HG13 0.10 -0.00 -0.11 -0.04 0.97 0.91 3ifbA10 VAL 61 HG23 0.06 -0.00 -0.22 -0.04 0.95 0.75 3ifbA10 PHE 62 H -0.20 0.57 0.31 -0.55 8.34 8.46 3ifbA10 PHE 62 HA 0.22 0.22 0.72 -0.75 4.62 5.02 3ifbA10 PHE 62 HB2 0.08 -0.09 0.10 -0.04 3.15 3.20 3ifbA10 PHE 62 HB3 0.28 0.12 -0.25 -0.04 3.06 3.17 3ifbA10 PHE 62 HD2 -0.22 -0.08 -0.20 -0.04 7.28 6.74 3ifbA10 PHE 62 HE2 -0.93 -0.01 -0.11 -0.04 7.38 6.29 3ifbA10 PHE 62 HZ -0.29 0.01 -0.10 -0.04 7.32 6.91 3ifbA10 GLU 63 H 0.26 0.18 -0.07 -0.55 8.60 8.42 3ifbA10 GLU 63 HA 0.34 0.11 0.74 -0.75 4.29 4.72 3ifbA10 GLU 63 HB2 0.14 -0.06 -0.23 -0.04 2.09 1.90 3ifbA10 GLU 63 HB3 0.13 0.04 0.11 -0.04 1.99 2.22 3ifbA10 GLU 63 HG2 0.13 0.09 0.20 -0.04 2.34 2.72 3ifbA10 GLU 63 HG3 0.11 0.03 0.26 -0.04 2.34 2.70 3ifbA10 LEU 64 H 0.07 0.01 -0.08 -0.55 8.37 7.82 3ifbA10 LEU 64 HA -0.05 -0.18 0.44 -0.75 4.35 3.82 3ifbA10 LEU 64 HB2 0.12 0.19 -0.25 -0.04 1.64 1.66 3ifbA10 LEU 64 HB3 0.05 0.05 0.16 -0.04 1.64 1.86 3ifbA10 LEU 64 HG 0.08 -0.12 -0.04 -0.04 1.64 1.52 3ifbA10 LEU 64 HD13 0.22 0.02 -0.06 -0.04 0.93 1.07 3ifbA10 LEU 64 HD23 0.00 -0.04 0.03 -0.04 0.89 0.84 3ifbA10 GLY 65 H 0.02 0.19 0.29 -0.55 8.43 8.39 3ifbA10 GLY 65 HA2 0.00 0.03 0.43 -0.51 4.01 3.97 3ifbA10 GLY 65 HA3 0.01 0.12 0.58 -0.51 4.01 4.22 3ifbA10 VAL 66 H 0.06 0.19 0.33 -0.55 8.24 8.28 3ifbA10 VAL 66 HA 0.06 0.18 0.90 -0.75 4.13 4.51 3ifbA10 VAL 66 HB 0.18 -0.34 -0.06 -0.04 2.12 1.86 3ifbA10 VAL 66 HG13 0.19 0.03 -0.03 -0.04 0.97 1.12 3ifbA10 VAL 66 HG23 0.10 0.08 -0.27 -0.04 0.95 0.82 3ifbA10 THR 67 H 0.06 0.11 0.22 -0.55 8.28 8.13 3ifbA10 THR 67 HA 0.01 0.19 0.66 -0.75 4.39 4.50 3ifbA10 THR 67 HB 0.05 -0.02 0.13 -0.04 4.32 4.44 3ifbA10 THR 67 HG23 0.00 0.01 0.10 -0.04 1.22 1.29 3ifbA10 PHE 68 H 0.03 0.57 0.47 -0.55 8.34 8.85 3ifbA10 PHE 68 HA 0.07 0.16 0.81 -0.75 4.62 4.90 3ifbA10 PHE 68 HB2 0.01 0.08 -0.48 -0.04 3.15 2.72 3ifbA10 PHE 68 HB3 -0.41 -0.12 -0.42 -0.04 3.06 2.06 3ifbA10 PHE 68 HD2 0.16 0.12 -0.27 -0.04 7.28 7.25 3ifbA10 PHE 68 HE2 0.59 -0.04 -0.27 -0.04 7.38 7.62 3ifbA10 PHE 68 HZ 0.61 -0.02 -0.19 -0.04 7.32 7.68 3ifbA10 ASN 69 H -0.57 0.26 0.20 -0.55 8.53 7.87 3ifbA10 ASN 69 HA 0.06 0.10 0.70 -0.75 4.76 4.86 3ifbA10 ASN 69 HB2 0.02 0.07 0.13 -0.04 2.88 3.06 3ifbA10 ASN 69 HB3 -0.01 0.01 -0.15 -0.04 2.79 2.60 3ifbA10 ASN 69 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.95 3ifbA10 ASN 69 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.69 3ifbA10 TYR 70 H 0.22 0.50 0.11 -0.55 8.29 8.58 3ifbA10 TYR 70 HA 0.11 0.14 0.75 -0.75 4.56 4.81 3ifbA10 TYR 70 HB2 0.39 0.08 -0.33 -0.04 3.06 3.16 3ifbA10 TYR 70 HB3 0.42 -0.11 -0.11 -0.04 2.98 3.14 3ifbA10 TYR 70 HD2 0.29 -0.07 -0.08 -0.04 7.15 7.25 3ifbA10 TYR 70 HE2 0.31 -0.06 -0.10 -0.04 6.85 6.96 3ifbA10 ASN 71 H -0.07 0.15 0.11 -0.55 8.53 8.17 3ifbA10 ASN 71 HA -0.08 0.11 0.77 -0.75 4.76 4.81 3ifbA10 ASN 71 HB2 -0.09 0.06 0.08 -0.04 2.88 2.89 3ifbA10 ASN 71 HB3 -0.14 -0.03 0.04 -0.04 2.79 2.62 3ifbA10 ASN 71 HD21 -0.08 -0.08 -0.03 -0.04 7.03 6.81 3ifbA10 ASN 71 HD22 -0.04 0.04 -0.08 -0.04 7.74 7.62 3ifbA10 LEU 72 H -0.21 0.19 0.17 -0.55 8.37 7.98 3ifbA10 LEU 72 HA -0.46 0.25 0.68 -0.75 4.35 4.07 3ifbA10 LEU 72 HB2 -0.15 0.12 0.12 -0.04 1.64 1.70 3ifbA10 LEU 72 HB3 -0.36 -0.20 0.21 -0.04 1.64 1.25 3ifbA10 LEU 72 HG -0.36 0.06 0.07 -0.04 1.64 1.37 3ifbA10 LEU 72 HD13 0.24 0.04 -0.12 -0.04 0.93 1.04 3ifbA10 LEU 72 HD23 -0.12 -0.01 0.01 -0.04 0.89 0.74 3ifbA10 ALA 73 H -1.26 0.08 0.08 -0.55 8.40 6.76 3ifbA10 ALA 73 HA -0.42 0.28 0.72 -0.75 4.34 4.17 3ifbA10 ALA 73 HB3 -0.30 0.01 0.12 -0.04 1.41 1.21 3ifbA10 ASP 74 H -0.29 -0.11 -0.68 -0.55 8.40 6.76 3ifbA10 ASP 74 HA -0.12 0.02 0.20 -0.75 4.63 3.98 3ifbA10 ASP 74 HB2 -0.07 0.13 0.28 -0.04 2.71 3.01 3ifbA10 ASP 74 HB3 -0.06 -0.02 0.12 -0.04 2.70 2.69 3ifbA10 GLY 75 H -0.17 -0.19 -0.00 -0.55 8.43 7.51 3ifbA10 GLY 75 HA2 -0.07 0.25 0.50 -0.51 4.01 4.19 3ifbA10 GLY 75 HA3 -0.09 -0.03 0.34 -0.51 4.01 3.72 3ifbA10 THR 76 H -0.11 -0.07 0.18 -0.55 8.28 7.72 3ifbA10 THR 76 HA -0.01 0.22 0.69 -0.75 4.39 4.53 3ifbA10 THR 76 HB -0.03 -0.12 0.11 -0.04 4.32 4.24 3ifbA10 THR 76 HG23 0.14 0.02 -0.21 -0.04 1.22 1.12 3ifbA10 GLU 77 H 0.05 0.24 0.11 -0.55 8.60 8.45 3ifbA10 GLU 77 HA 0.04 0.14 0.75 -0.75 4.29 4.46 3ifbA10 GLU 77 HB2 0.03 -0.07 0.13 -0.04 2.09 2.14 3ifbA10 GLU 77 HB3 0.03 0.05 -0.04 -0.04 1.99 2.00 3ifbA10 GLU 77 HG2 -0.02 0.02 -0.39 -0.04 2.34 1.92 3ifbA10 GLU 77 HG3 -0.01 0.13 -0.29 -0.04 2.34 2.14 3ifbA10 LEU 78 H 0.22 0.52 0.15 -0.55 8.37 8.71 3ifbA10 LEU 78 HA 0.17 0.20 1.11 -0.75 4.35 5.08 3ifbA10 LEU 78 HB2 0.50 -0.03 -0.02 -0.04 1.64 2.04 3ifbA10 LEU 78 HB3 0.32 0.12 0.06 -0.04 1.64 2.10 3ifbA10 LEU 78 HG 0.42 -0.05 -0.10 -0.04 1.64 1.87 3ifbA10 LEU 78 HD13 0.30 -0.01 -0.26 -0.04 0.93 0.92 3ifbA10 LEU 78 HD23 0.50 0.00 -0.13 -0.04 0.89 1.22 3ifbA10 ARG 79 H 0.06 0.59 0.50 -0.55 8.46 9.06 3ifbA10 ARG 79 HA -0.01 0.21 0.85 -0.75 4.34 4.63 3ifbA10 ARG 79 HB2 0.01 -0.01 0.11 -0.04 1.90 1.96 3ifbA10 ARG 79 HB3 -0.02 -0.03 0.17 -0.04 1.80 1.88 3ifbA10 ARG 79 HG2 -0.02 -0.01 0.07 -0.04 1.67 1.66 3ifbA10 ARG 79 HG3 -0.07 0.04 0.11 -0.04 1.67 1.71 3ifbA10 ARG 79 HD2 -0.01 -0.02 0.10 -0.04 3.22 3.24 3ifbA10 ARG 79 HD3 -0.02 0.21 0.26 -0.04 3.22 3.63 3ifbA10 GLY 80 H -0.18 0.61 0.44 -0.55 8.43 8.75 3ifbA10 GLY 80 HA2 -0.39 0.13 0.61 -0.51 4.01 3.86 3ifbA10 GLY 80 HA3 -1.33 -0.05 0.39 -0.51 4.01 2.51 3ifbA10 THR 81 H -0.63 0.46 0.31 -0.55 8.28 7.87 3ifbA10 THR 81 HA -0.18 0.29 0.70 -0.75 4.39 4.44 3ifbA10 THR 81 HB -0.08 0.02 0.00 -0.04 4.32 4.22 3ifbA10 THR 81 HG23 -0.11 0.01 -0.21 -0.04 1.22 0.87 3ifbA10 TRP 82 H -0.02 0.41 0.31 -0.55 7.97 8.12 3ifbA10 TRP 82 HA -0.35 0.21 0.95 -0.75 4.62 4.68 3ifbA10 TRP 82 HB2 -0.59 0.02 0.04 -0.04 3.23 2.66 3ifbA10 TRP 82 HB3 -1.13 -0.05 -0.06 -0.04 3.23 1.94 3ifbA10 TRP 82 HD1 -1.78 0.03 -0.23 -0.04 7.22 5.19 3ifbA10 TRP 82 HE1 -0.56 0.02 -0.22 -0.04 10.20 9.40 3ifbA10 TRP 82 HE3 -0.41 0.20 -0.43 -0.04 7.59 6.92 3ifbA10 TRP 82 HZ2 -0.48 0.01 -0.26 -0.04 7.44 6.66 3ifbA10 TRP 82 HZ3 -0.31 0.07 -0.56 -0.04 7.13 6.29 3ifbA10 TRP 82 HH2 -0.43 -0.10 -0.62 -0.04 7.19 6.00 3ifbA10 SER 83 H 0.11 0.71 0.19 -0.55 8.46 8.93 3ifbA10 SER 83 HA -0.08 -0.13 0.73 -0.75 4.49 4.26 3ifbA10 SER 83 HB2 -0.03 0.01 -0.08 -0.04 3.95 3.81 3ifbA10 SER 83 HB3 -0.03 0.05 0.11 -0.04 3.93 4.02 3ifbA10 LEU 84 H -0.25 0.00 0.15 -0.55 8.37 7.72 3ifbA10 LEU 84 HA -0.15 0.11 0.99 -0.75 4.35 4.54 3ifbA10 LEU 84 HB2 -0.51 -0.08 0.11 -0.04 1.64 1.12 3ifbA10 LEU 84 HB3 -0.40 0.01 0.10 -0.04 1.64 1.31 3ifbA10 LEU 84 HG -0.14 0.15 -0.02 -0.04 1.64 1.59 3ifbA10 LEU 84 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 3ifbA10 LEU 84 HD23 0.00 0.02 -0.18 -0.04 0.89 0.69 3ifbA10 GLU 85 H -0.09 0.62 0.45 -0.55 8.60 9.04 3ifbA10 GLU 85 HA -0.04 0.13 0.77 -0.75 4.29 4.40 3ifbA10 GLU 85 HB2 -0.03 -0.00 0.01 -0.04 2.09 2.02 3ifbA10 GLU 85 HB3 -0.04 0.13 -0.21 -0.04 1.99 1.83 3ifbA10 GLU 85 HG2 -0.05 0.02 0.13 -0.04 2.34 2.41 3ifbA10 GLU 85 HG3 -0.04 -0.16 0.05 -0.04 2.34 2.16 3ifbA10 GLY 86 H -0.03 0.18 0.10 -0.55 8.43 8.13 3ifbA10 GLY 86 HA2 -0.07 0.05 0.28 -0.51 4.01 3.76 3ifbA10 GLY 86 HA3 -0.03 0.05 0.41 -0.51 4.01 3.92 3ifbA10 ASN 87 H -0.07 0.40 0.46 -0.55 8.53 8.77 3ifbA10 ASN 87 HA 0.00 0.03 0.53 -0.75 4.76 4.57 3ifbA10 ASN 87 HB2 -0.01 0.18 -0.19 -0.04 2.88 2.82 3ifbA10 ASN 87 HB3 -0.02 -0.07 -0.22 -0.04 2.79 2.44 3ifbA10 ASN 87 HD21 0.00 0.06 0.11 -0.04 7.03 7.16 3ifbA10 ASN 87 HD22 0.00 -0.04 0.02 -0.04 7.74 7.68 3ifbA10 LYS 88 H -0.04 0.39 0.26 -0.55 8.42 8.48 3ifbA10 LYS 88 HA 0.08 0.04 0.61 -0.75 4.32 4.29 3ifbA10 LYS 88 HB2 -0.01 0.04 0.10 -0.04 1.87 1.96 3ifbA10 LYS 88 HB3 0.01 0.09 -0.15 -0.04 1.79 1.70 3ifbA10 LYS 88 HG2 -0.02 -0.10 -0.65 -0.04 1.46 0.65 3ifbA10 LYS 88 HG3 -0.01 0.07 -0.31 -0.04 1.46 1.17 3ifbA10 LYS 88 HD2 -0.02 -0.09 -0.20 -0.04 1.69 1.34 3ifbA10 LYS 88 HD3 -0.02 0.01 -0.15 -0.04 1.68 1.48 3ifbA10 LYS 88 HE2 -0.01 0.04 -0.16 -0.04 2.99 2.81 3ifbA10 LYS 88 HE3 -0.02 0.00 -0.12 -0.04 2.99 2.82 3ifbA10 LEU 89 H -0.03 0.36 0.41 -0.55 8.37 8.57 3ifbA10 LEU 89 HA -0.18 0.01 1.00 -0.75 4.35 4.43 3ifbA10 LEU 89 HB2 -0.37 0.02 0.17 -0.04 1.64 1.41 3ifbA10 LEU 89 HB3 -0.61 -0.13 0.09 -0.04 1.64 0.95 3ifbA10 LEU 89 HG -0.65 -0.02 0.00 -0.04 1.64 0.94 3ifbA10 LEU 89 HD13 -2.75 -0.01 -0.12 -0.04 0.93 -2.00 3ifbA10 LEU 89 HD23 -0.34 -0.00 -0.32 -0.04 0.89 0.19 3ifbA10 ILE 90 H -0.01 0.42 0.11 -0.55 8.25 8.22 3ifbA10 ILE 90 HA 0.10 0.16 1.00 -0.75 4.18 4.70 3ifbA10 ILE 90 HB -0.01 0.04 0.11 -0.04 1.89 1.98 3ifbA10 ILE 90 HG12 -0.04 0.06 0.09 -0.04 1.49 1.56 3ifbA10 ILE 90 HG13 -0.01 -0.03 -0.05 -0.04 1.21 1.08 3ifbA10 ILE 90 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.72 3ifbA10 ILE 90 HD13 -0.03 -0.00 -0.04 -0.04 0.88 0.76 3ifbA10 GLY 91 H -0.12 0.59 0.35 -0.55 8.43 8.70 3ifbA10 GLY 91 HA2 -0.31 0.14 0.92 -0.51 4.01 4.25 3ifbA10 GLY 91 HA3 -1.48 -0.05 0.31 -0.51 4.01 2.29 3ifbA10 LYS 92 H -0.37 0.53 0.25 -0.55 8.42 8.28 3ifbA10 LYS 92 HA -0.14 0.13 1.09 -0.75 4.32 4.64 3ifbA10 LYS 92 HB2 -0.14 0.02 -0.24 -0.04 1.87 1.47 3ifbA10 LYS 92 HB3 -0.15 -0.04 0.14 -0.04 1.79 1.69 3ifbA10 LYS 92 HG2 -0.09 0.01 0.06 -0.04 1.46 1.40 3ifbA10 LYS 92 HG3 -0.08 -0.03 -0.03 -0.04 1.46 1.28 3ifbA10 LYS 92 HD2 -0.09 -0.11 -0.32 -0.04 1.69 1.13 3ifbA10 LYS 92 HD3 -0.07 0.30 -0.04 -0.04 1.68 1.83 3ifbA10 LYS 92 HE2 -0.05 -0.03 -0.08 -0.04 2.99 2.78 3ifbA10 LYS 92 HE3 -0.04 -0.03 -0.10 -0.04 2.99 2.78 3ifbA10 PHE 93 H 0.06 0.49 0.35 -0.55 8.34 8.70 3ifbA10 PHE 93 HA -0.14 0.16 1.15 -0.75 4.62 5.03 3ifbA10 PHE 93 HB2 -0.19 -0.06 0.00 -0.04 3.15 2.86 3ifbA10 PHE 93 HB3 -0.04 0.04 0.14 -0.04 3.06 3.16 3ifbA10 PHE 93 HD2 -0.29 -0.09 -0.28 -0.04 7.28 6.58 3ifbA10 PHE 93 HE2 -0.89 0.04 -0.24 -0.04 7.38 6.24 3ifbA10 PHE 93 HZ -1.06 0.01 -0.29 -0.04 7.32 5.95 3ifbA10 LYS 94 H 0.05 0.78 0.50 -0.55 8.42 9.20 3ifbA10 LYS 94 HA 0.06 0.01 0.97 -0.75 4.32 4.60 3ifbA10 LYS 94 HB2 -0.01 0.08 -0.14 -0.04 1.87 1.75 3ifbA10 LYS 94 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 3ifbA10 LYS 94 HG2 0.03 -0.08 -0.58 -0.04 1.46 0.79 3ifbA10 LYS 94 HG3 0.03 0.07 -0.02 -0.04 1.46 1.49 3ifbA10 LYS 94 HD2 -0.00 0.02 -0.09 -0.04 1.69 1.57 3ifbA10 LYS 94 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.52 3ifbA10 LYS 94 HE2 0.01 -0.00 -0.13 -0.04 2.99 2.83 3ifbA10 LYS 94 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 3ifbA10 ARG 95 H 0.09 0.63 0.39 -0.55 8.46 9.02 3ifbA10 ARG 95 HA 0.11 0.16 0.83 -0.75 4.34 4.70 3ifbA10 ARG 95 HB2 0.08 0.06 0.23 -0.04 1.90 2.23 3ifbA10 ARG 95 HB3 0.07 -0.04 0.02 -0.04 1.80 1.82 3ifbA10 ARG 95 HG2 0.21 -0.05 -0.08 -0.04 1.67 1.71 3ifbA10 ARG 95 HG3 0.18 0.03 -0.11 -0.04 1.67 1.74 3ifbA10 ARG 95 HD2 0.14 -0.02 -0.08 -0.04 3.22 3.22 3ifbA10 ARG 95 HD3 0.08 0.09 -0.07 -0.04 3.22 3.28 3ifbA10 THR 96 H 0.06 0.35 0.27 -0.55 8.28 8.41 3ifbA10 THR 96 HA 0.02 0.05 0.45 -0.75 4.39 4.15 3ifbA10 THR 96 HB 0.02 -0.02 0.10 -0.04 4.32 4.38 3ifbA10 THR 96 HG23 0.03 0.06 -0.10 -0.04 1.22 1.17 3ifbA10 ASP 97 H 0.04 0.04 -0.47 -0.55 8.40 7.45 3ifbA10 ASP 97 HA 0.01 0.21 0.80 -0.75 4.63 4.90 3ifbA10 ASP 97 HB2 0.01 -0.01 -0.07 -0.04 2.71 2.60 3ifbA10 ASP 97 HB3 0.01 -0.04 0.14 -0.04 2.70 2.77 3ifbA10 ASN 98 H 0.02 0.19 -0.23 -0.55 8.53 7.97 3ifbA10 ASN 98 HA 0.01 0.13 0.60 -0.75 4.76 4.75 3ifbA10 ASN 98 HB2 0.03 0.05 -0.53 -0.04 2.88 2.38 3ifbA10 ASN 98 HB3 0.04 -0.10 -0.05 -0.04 2.79 2.65 3ifbA10 ASN 98 HD21 0.03 -0.08 -0.07 -0.04 7.03 6.86 3ifbA10 ASN 98 HD22 0.01 0.07 -0.03 -0.04 7.74 7.76 3ifbA10 GLY 99 H 0.03 0.23 0.22 -0.55 8.43 8.37 3ifbA10 GLY 99 HA2 0.02 -0.00 0.35 -0.51 4.01 3.86 3ifbA10 GLY 99 HA3 0.02 0.19 0.87 -0.51 4.01 4.58 3ifbA10 ASN 100 H 0.04 0.24 0.30 -0.55 8.53 8.56 3ifbA10 ASN 100 HA 0.03 0.06 0.45 -0.75 4.76 4.55 3ifbA10 ASN 100 HB2 0.06 -0.02 0.07 -0.04 2.88 2.95 3ifbA10 ASN 100 HB3 0.04 0.21 0.13 -0.04 2.79 3.13 3ifbA10 ASN 100 HD21 0.10 -0.03 -0.37 -0.04 7.03 6.69 3ifbA10 ASN 100 HD22 0.07 0.05 -0.15 -0.04 7.74 7.67 3ifbA10 GLU 101 H 0.05 0.21 0.21 -0.55 8.60 8.53 3ifbA10 GLU 101 HA 0.08 -0.04 1.02 -0.75 4.29 4.60 3ifbA10 GLU 101 HB2 0.00 0.29 0.25 -0.04 2.09 2.59 3ifbA10 GLU 101 HB3 0.02 -0.04 -0.37 -0.04 1.99 1.56 3ifbA10 GLU 101 HG2 -0.01 0.04 -0.22 -0.04 2.34 2.10 3ifbA10 GLU 101 HG3 -0.01 0.05 -0.06 -0.04 2.34 2.28 3ifbA10 LEU 102 H 0.00 0.74 0.25 -0.55 8.37 8.82 3ifbA10 LEU 102 HA -0.21 0.31 0.99 -0.75 4.35 4.68 3ifbA10 LEU 102 HB2 -0.20 -0.00 -0.22 -0.04 1.64 1.19 3ifbA10 LEU 102 HB3 -0.02 -0.09 -0.09 -0.04 1.64 1.39 3ifbA10 LEU 102 HG -0.42 -0.11 -0.46 -0.04 1.64 0.60 3ifbA10 LEU 102 HD13 -1.14 0.03 -0.32 -0.04 0.93 -0.54 3ifbA10 LEU 102 HD23 -0.26 -0.01 -0.19 -0.04 0.89 0.39 3ifbA10 ASN 103 H -0.24 0.66 0.36 -0.55 8.53 8.76 3ifbA10 ASN 103 HA -0.19 0.14 1.06 -0.75 4.76 5.01 3ifbA10 ASN 103 HB2 -0.14 -0.03 0.26 -0.04 2.88 2.94 3ifbA10 ASN 103 HB3 -0.15 0.07 0.12 -0.04 2.79 2.79 3ifbA10 ASN 103 HD21 -0.09 -0.10 -0.29 -0.04 7.03 6.51 3ifbA10 ASN 103 HD22 -0.06 0.02 -0.12 -0.04 7.74 7.53 3ifbA10 THR 104 H -0.43 0.22 -0.05 -0.55 8.28 7.48 3ifbA10 THR 104 HA -0.55 0.23 0.95 -0.75 4.39 4.26 3ifbA10 THR 104 HB -0.88 0.03 -0.07 -0.04 4.32 3.36 3ifbA10 THR 104 HG23 -1.17 -0.02 -0.19 -0.04 1.22 -0.20 3ifbA10 VAL 105 H -0.35 0.22 0.26 -0.55 8.24 7.82 3ifbA10 VAL 105 HA 0.18 0.12 0.58 -0.75 4.13 4.25 3ifbA10 VAL 105 HB -0.10 -0.10 0.10 -0.04 2.12 1.97 3ifbA10 VAL 105 HG13 -0.05 0.06 -0.15 -0.04 0.97 0.78 3ifbA10 VAL 105 HG23 -0.07 0.01 -0.09 -0.04 0.95 0.76 3ifbA10 ARG 106 H -0.04 0.60 0.21 -0.55 8.46 8.68 3ifbA10 ARG 106 HA -0.26 0.27 0.84 -0.75 4.34 4.44 3ifbA10 ARG 106 HB2 -0.99 -0.06 0.01 -0.04 1.90 0.82 3ifbA10 ARG 106 HB3 -0.45 -0.01 -0.06 -0.04 1.80 1.24 3ifbA10 ARG 106 HG2 -0.38 0.04 -0.04 -0.04 1.67 1.25 3ifbA10 ARG 106 HG3 -0.21 0.00 -0.16 -0.04 1.67 1.26 3ifbA10 ARG 106 HD2 -0.82 -0.03 -0.13 -0.04 3.22 2.19 3ifbA10 ARG 106 HD3 -0.21 0.00 -0.14 -0.04 3.22 2.83 3ifbA10 GLU 107 H -0.25 0.63 0.38 -0.55 8.60 8.82 3ifbA10 GLU 107 HA 0.00 0.02 0.47 -0.75 4.29 4.03 3ifbA10 GLU 107 HB2 0.07 -0.00 0.35 -0.04 2.09 2.46 3ifbA10 GLU 107 HB3 -0.05 0.05 -0.23 -0.04 1.99 1.72 3ifbA10 GLU 107 HG2 -0.09 -0.07 -0.16 -0.04 2.34 1.98 3ifbA10 GLU 107 HG3 -0.06 0.09 -0.34 -0.04 2.34 1.99 3ifbA10 ILE 108 H -0.23 0.20 0.21 -0.55 8.25 7.88 3ifbA10 ILE 108 HA -0.39 0.22 1.35 -0.75 4.18 4.60 3ifbA10 ILE 108 HB -0.46 0.15 -0.14 -0.04 1.89 1.40 3ifbA10 ILE 108 HG12 -1.50 -0.07 -0.03 -0.04 1.49 -0.15 3ifbA10 ILE 108 HG13 -0.32 0.16 -0.40 -0.04 1.21 0.61 3ifbA10 ILE 108 HG23 -0.66 -0.02 -0.25 -0.04 0.93 -0.04 3ifbA10 ILE 108 HD13 -0.03 -0.03 -0.12 -0.04 0.88 0.66 3ifbA10 ILE 109 H -0.19 0.64 0.35 -0.55 8.25 8.51 3ifbA10 ILE 109 HA -0.03 0.21 0.78 -0.75 4.18 4.38 3ifbA10 ILE 109 HB -0.02 0.00 0.16 -0.04 1.89 1.99 3ifbA10 ILE 109 HG12 -0.05 -0.08 -0.07 -0.04 1.49 1.25 3ifbA10 ILE 109 HG13 -0.01 -0.04 -0.09 -0.04 1.21 1.02 3ifbA10 ILE 109 HG23 -0.06 0.04 -0.12 -0.04 0.93 0.74 3ifbA10 ILE 109 HD13 -0.02 0.02 -0.03 -0.04 0.88 0.80 3ifbA10 GLY 110 H 0.00 0.15 0.12 -0.55 8.43 8.15 3ifbA10 GLY 110 HA2 0.02 0.07 0.42 -0.51 4.01 4.02 3ifbA10 GLY 110 HA3 0.02 0.00 0.32 -0.51 4.01 3.84 3ifbA10 ASP 111 H 0.05 -0.02 -0.02 -0.55 8.40 7.86 3ifbA10 ASP 111 HA 0.18 0.12 0.57 -0.75 4.63 4.75 3ifbA10 ASP 111 HB2 0.06 0.07 -0.16 -0.04 2.71 2.64 3ifbA10 ASP 111 HB3 0.08 -0.03 0.07 -0.04 2.70 2.78 3ifbA10 GLU 112 H 0.01 0.40 0.15 -0.55 8.60 8.62 3ifbA10 GLU 112 HA 0.20 0.19 1.04 -0.75 4.29 4.96 3ifbA10 GLU 112 HB2 -0.02 -0.14 0.04 -0.04 2.09 1.93 3ifbA10 GLU 112 HB3 -0.09 0.07 -0.14 -0.04 1.99 1.79 3ifbA10 GLU 112 HG2 0.03 -0.06 -0.01 -0.04 2.34 2.26 3ifbA10 GLU 112 HG3 0.10 0.29 0.18 -0.04 2.34 2.87 3ifbA10 LEU 113 H -1.00 0.45 0.26 -0.55 8.37 7.54 3ifbA10 LEU 113 HA -0.85 0.16 1.03 -0.75 4.35 3.94 3ifbA10 LEU 113 HB2 -2.90 -0.04 -0.06 -0.04 1.64 -1.39 3ifbA10 LEU 113 HB3 -1.81 -0.05 0.01 -0.04 1.64 -0.25 3ifbA10 LEU 113 HG -0.70 0.13 0.04 -0.04 1.64 1.06 3ifbA10 LEU 113 HD13 -0.65 -0.02 -0.15 -0.04 0.93 0.06 3ifbA10 LEU 113 HD23 -0.96 -0.02 -0.31 -0.04 0.89 -0.43 3ifbA10 VAL 114 H -0.37 0.73 0.47 -0.55 8.24 8.52 3ifbA10 VAL 114 HA -0.04 0.14 0.99 -0.75 4.13 4.47 3ifbA10 VAL 114 HB -0.12 -0.04 -0.06 -0.04 2.12 1.86 3ifbA10 VAL 114 HG13 -0.11 0.02 -0.17 -0.04 0.97 0.67 3ifbA10 VAL 114 HG23 -0.03 0.02 0.03 -0.04 0.95 0.93 3ifbA10 GLN 115 H 0.06 0.64 0.42 -0.55 8.47 9.04 3ifbA10 GLN 115 HA -0.14 0.27 0.68 -0.75 4.36 4.43 3ifbA10 GLN 115 HB2 0.25 -0.08 0.10 -0.04 2.15 2.38 3ifbA10 GLN 115 HB3 -0.16 -0.07 -0.05 -0.04 2.02 1.70 3ifbA10 GLN 115 HG2 -0.09 -0.06 -0.06 -0.04 2.40 2.15 3ifbA10 GLN 115 HG3 -0.24 0.18 0.26 -0.04 2.39 2.55 3ifbA10 GLN 115 HE21 -0.37 0.00 -0.13 -0.04 6.97 6.43 3ifbA10 GLN 115 HE22 -1.49 -0.03 -0.22 -0.04 7.69 5.91 3ifbA10 THR 116 H -0.20 0.34 0.20 -0.55 8.28 8.08 3ifbA10 THR 116 HA 0.02 0.23 0.97 -0.75 4.39 4.85 3ifbA10 THR 116 HB -0.04 0.07 0.05 -0.04 4.32 4.36 3ifbA10 THR 116 HG23 -0.05 0.03 -0.32 -0.04 1.22 0.84 3ifbA10 TYR 117 H 0.17 0.41 -0.01 -0.55 8.29 8.31 3ifbA10 TYR 117 HA -0.34 0.14 0.78 -0.75 4.56 4.38 3ifbA10 TYR 117 HB2 -0.07 -0.05 0.04 -0.04 3.06 2.93 3ifbA10 TYR 117 HB3 -0.55 0.02 -0.11 -0.04 2.98 2.30 3ifbA10 TYR 117 HD2 -0.16 -0.02 -0.20 -0.04 7.15 6.73 3ifbA10 TYR 117 HE2 -0.09 0.01 -0.15 -0.04 6.85 6.59 3ifbA10 VAL 118 H -0.28 0.74 0.27 -0.55 8.24 8.43 3ifbA10 VAL 118 HA -0.04 0.22 0.99 -0.75 4.13 4.54 3ifbA10 VAL 118 HB -0.12 0.09 0.23 -0.04 2.12 2.28 3ifbA10 VAL 118 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.72 3ifbA10 VAL 118 HG23 -0.03 0.01 -0.06 -0.04 0.95 0.82 3ifbA10 TYR 119 H 0.16 0.55 0.16 -0.55 8.29 8.61 3ifbA10 TYR 119 HA -0.01 0.20 0.92 -0.75 4.56 4.92 3ifbA10 TYR 119 HB2 0.20 -0.02 0.12 -0.04 3.06 3.32 3ifbA10 TYR 119 HB3 0.17 0.05 -0.05 -0.04 2.98 3.12 3ifbA10 TYR 119 HD2 -0.29 0.06 -0.19 -0.04 7.15 6.69 3ifbA10 TYR 119 HE2 -0.66 -0.01 -0.16 -0.04 6.85 5.98 3ifbA10 GLU 120 H 0.07 0.36 0.19 -0.55 8.60 8.66 3ifbA10 GLU 120 HA 0.05 0.02 0.37 -0.75 4.29 3.97 3ifbA10 GLU 120 HB2 0.11 0.12 -0.20 -0.04 2.09 2.08 3ifbA10 GLU 120 HB3 0.06 0.02 0.16 -0.04 1.99 2.19 3ifbA10 GLU 120 HG2 0.14 0.01 -0.10 -0.04 2.34 2.35 3ifbA10 GLU 120 HG3 0.09 0.04 -0.06 -0.04 2.34 2.38 3ifbA10 GLY 121 H 0.07 0.09 -0.83 -0.55 8.43 7.21 3ifbA10 GLY 121 HA2 0.04 0.01 0.40 -0.51 4.01 3.94 3ifbA10 GLY 121 HA3 0.06 0.07 0.32 -0.51 4.01 3.95 3ifbA10 VAL 122 H 0.12 0.40 0.08 -0.55 8.24 8.29 3ifbA10 VAL 122 HA 0.09 0.07 0.40 -0.75 4.13 3.94 3ifbA10 VAL 122 HB 0.24 0.06 0.15 -0.04 2.12 2.53 3ifbA10 VAL 122 HG13 0.19 -0.03 -0.11 -0.04 0.97 0.98 3ifbA10 VAL 122 HG23 0.10 0.01 0.00 -0.04 0.95 1.02 3ifbA10 GLU 123 H 0.08 0.18 0.22 -0.55 8.60 8.54 3ifbA10 GLU 123 HA 0.05 0.13 0.92 -0.75 4.29 4.63 3ifbA10 GLU 123 HB2 0.02 0.02 0.02 -0.04 2.09 2.11 3ifbA10 GLU 123 HB3 0.03 0.07 -0.03 -0.04 1.99 2.01 3ifbA10 GLU 123 HG2 0.05 -0.05 0.15 -0.04 2.34 2.45 3ifbA10 GLU 123 HG3 0.04 -0.01 -0.07 -0.04 2.34 2.26 3ifbA10 ALA 124 H 0.08 0.59 0.23 -0.55 8.40 8.75 3ifbA10 ALA 124 HA 0.15 0.19 0.84 -0.75 4.34 4.77 3ifbA10 ALA 124 HB3 0.23 -0.00 0.11 -0.04 1.41 1.71 3ifbA10 LYS 125 H 0.17 0.31 0.26 -0.55 8.42 8.61 3ifbA10 LYS 125 HA 0.15 0.12 0.85 -0.75 4.32 4.69 3ifbA10 LYS 125 HB2 0.06 0.08 -0.31 -0.04 1.87 1.66 3ifbA10 LYS 125 HB3 0.06 -0.11 -0.05 -0.04 1.79 1.65 3ifbA10 LYS 125 HG2 0.03 -0.10 -0.40 -0.04 1.46 0.95 3ifbA10 LYS 125 HG3 0.04 0.31 0.12 -0.04 1.46 1.90 3ifbA10 LYS 125 HD2 0.02 -0.05 -0.12 -0.04 1.69 1.50 3ifbA10 LYS 125 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.55 3ifbA10 LYS 125 HE2 0.01 0.05 -0.04 -0.04 2.99 2.96 3ifbA10 LYS 125 HE3 0.02 -0.02 -0.11 -0.04 2.99 2.84 3ifbA10 ARG 126 H 0.17 0.37 0.26 -0.55 8.46 8.70 3ifbA10 ARG 126 HA -0.07 0.30 1.11 -0.75 4.34 4.93 3ifbA10 ARG 126 HB2 0.40 -0.05 0.05 -0.04 1.90 2.26 3ifbA10 ARG 126 HB3 -0.06 0.07 0.01 -0.04 1.80 1.79 3ifbA10 ARG 126 HG2 -0.15 0.07 -0.47 -0.04 1.67 1.08 3ifbA10 ARG 126 HG3 0.08 -0.03 -0.19 -0.04 1.67 1.48 3ifbA10 ARG 126 HD2 -1.08 -0.04 -0.10 -0.04 3.22 1.96 3ifbA10 ARG 126 HD3 -0.22 0.02 -0.09 -0.04 3.22 2.89 3ifbA10 ILE 127 H -0.10 0.49 0.39 -0.55 8.25 8.48 3ifbA10 ILE 127 HA 0.10 0.18 1.03 -0.75 4.18 4.74 3ifbA10 ILE 127 HB -0.02 -0.11 0.12 -0.04 1.89 1.83 3ifbA10 ILE 127 HG12 -0.02 -0.00 -0.09 -0.04 1.49 1.33 3ifbA10 ILE 127 HG13 -0.01 0.03 -0.06 -0.04 1.21 1.14 3ifbA10 ILE 127 HG23 0.01 0.03 0.01 -0.04 0.93 0.94 3ifbA10 ILE 127 HD13 0.01 0.02 -0.24 -0.04 0.88 0.63 3ifbA10 PHE 128 H 0.16 0.69 0.39 -0.55 8.34 9.02 3ifbA10 PHE 128 HA 0.05 0.23 0.88 -0.75 4.62 5.03 3ifbA10 PHE 128 HB2 -0.28 0.06 0.01 -0.04 3.15 2.90 3ifbA10 PHE 128 HB3 0.10 -0.06 -0.13 -0.04 3.06 2.93 3ifbA10 PHE 128 HD2 0.03 -0.06 -0.45 -0.04 7.28 6.76 3ifbA10 PHE 128 HE2 0.06 -0.04 -0.26 -0.04 7.38 7.10 3ifbA10 PHE 128 HZ 0.08 -0.02 -0.20 -0.04 7.32 7.14 3ifbA10 LYS 129 H 0.30 0.61 0.38 -0.55 8.42 9.16 3ifbA10 LYS 129 HA 0.56 0.13 0.95 -0.75 4.32 5.20 3ifbA10 LYS 129 HB2 0.13 0.06 0.02 -0.04 1.87 2.04 3ifbA10 LYS 129 HB3 0.15 0.03 0.22 -0.04 1.79 2.15 3ifbA10 LYS 129 HG2 0.08 0.03 0.04 -0.04 1.46 1.57 3ifbA10 LYS 129 HG3 0.15 0.01 0.04 -0.04 1.46 1.62 3ifbA10 LYS 129 HD2 0.08 -0.12 -0.25 -0.04 1.69 1.36 3ifbA10 LYS 129 HD3 0.06 0.07 -0.02 -0.04 1.68 1.75 3ifbA10 LYS 129 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.90 3ifbA10 LYS 129 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 3ifbA10 LYS 130 H 0.06 0.18 0.23 -0.55 8.42 8.34 3ifbA10 LYS 130 HA -0.12 0.30 1.07 -0.75 4.32 4.81 3ifbA10 LYS 130 HB2 -0.88 -0.07 -0.10 -0.04 1.87 0.77 3ifbA10 LYS 130 HB3 -1.56 -0.10 -0.20 -0.04 1.79 -0.11 3ifbA10 LYS 130 HG2 -0.31 0.04 0.05 -0.04 1.46 1.20 3ifbA10 LYS 130 HG3 -0.45 -0.01 -0.01 -0.04 1.46 0.95 3ifbA10 LYS 130 HD2 -1.60 -0.08 -0.10 -0.04 1.69 -0.13 3ifbA10 LYS 130 HD3 -0.60 0.10 -0.01 -0.04 1.68 1.14 3ifbA10 LYS 130 HE2 -0.18 0.03 0.03 -0.04 2.99 2.82 3ifbA10 LYS 130 HE3 -0.31 0.03 0.01 -0.04 2.99 2.68 3ifbA10 ASP 131 H -0.22 0.20 0.22 -0.55 8.40 8.05 3ifbA10 ASP 131 HA -0.06 0.15 0.54 -0.75 4.63 4.51 3ifbA10 ASP 131 HB2 -0.01 0.06 -0.43 -0.04 2.71 2.28 3ifbA10 ASP 131 HB3 -0.03 0.24 -0.04 -0.04 2.70 2.83