============================================================================= 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 11.247 -10.674 -14.636 -99.200 -91.000 TRP 6 1.040 8.771 -3.103 -9.187 -99.200 -91.000 TRP6 6 1.020 10.794 -2.846 -10.431 -99.200 -91.000 TYR 14 0.840 -1.401 7.257 -13.024 -99.200 -91.000 PHE 17 1.000 -6.716 6.716 -14.836 -99.200 -91.000 HIS 33 0.900 1.851 16.340 -0.929 -99.200 -91.000 PHE 47 1.000 2.220 -14.097 -11.137 -99.200 -91.000 PHE 55 1.000 -5.326 8.435 -4.774 -99.200 -91.000 PHE 62 1.000 -1.255 -10.646 -9.688 -99.200 -91.000 PHE 68 1.000 -5.475 -6.586 -8.276 -99.200 -91.000 TYR 70 0.840 -7.934 -1.158 -6.040 -99.200 -91.000 TRP 82 1.040 -2.439 -7.491 -12.220 -99.200 -91.000 TRP6 82 1.020 -1.516 -6.338 -14.103 -99.200 -91.000 PHE 93 1.000 -6.702 -3.968 -11.987 -99.200 -91.000 TYR 117 0.840 -3.113 0.992 -13.327 -99.200 -91.000 TYR 119 0.840 -12.215 6.693 -16.498 -99.200 -91.000 PHE 128 1.000 5.049 1.996 -10.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ifbA4 ALA 1 HA -0.31 -0.05 0.13 -0.75 4.34 3.36 3ifbA4 ALA 1 HB3 -0.45 0.00 0.08 -0.04 1.41 1.00 3ifbA4 PHE 2 H 0.00 0.10 -0.05 -0.55 8.34 7.84 3ifbA4 PHE 2 HA 0.04 0.19 0.66 -0.75 4.62 4.76 3ifbA4 PHE 2 HB2 0.14 -0.09 0.02 -0.04 3.15 3.18 3ifbA4 PHE 2 HB3 0.21 0.02 0.07 -0.04 3.06 3.33 3ifbA4 PHE 2 HD2 0.05 -0.01 -0.08 -0.04 7.28 7.20 3ifbA4 PHE 2 HE2 0.03 -0.04 -0.04 -0.04 7.38 7.29 3ifbA4 PHE 2 HZ 0.02 -0.04 -0.02 -0.04 7.32 7.23 3ifbA4 ASP 3 H -0.07 0.09 -0.05 -0.55 8.40 7.82 3ifbA4 ASP 3 HA -0.02 0.02 0.21 -0.75 4.63 4.09 3ifbA4 ASP 3 HB2 -0.08 -0.06 0.14 -0.04 2.71 2.66 3ifbA4 ASP 3 HB3 -0.08 0.01 0.10 -0.04 2.70 2.68 3ifbA4 SER 4 H -0.17 0.54 0.27 -0.55 8.46 8.55 3ifbA4 SER 4 HA -0.44 0.04 0.59 -0.75 4.49 3.92 3ifbA4 SER 4 HB2 -1.20 -0.06 -0.05 -0.04 3.95 2.59 3ifbA4 SER 4 HB3 -2.29 -0.05 -0.19 -0.04 3.93 1.37 3ifbA4 THR 5 H -0.30 0.16 0.17 -0.55 8.28 7.76 3ifbA4 THR 5 HA -0.12 0.05 0.95 -0.75 4.39 4.51 3ifbA4 THR 5 HB -0.12 -0.06 0.25 -0.04 4.32 4.35 3ifbA4 THR 5 HG23 -0.01 0.04 -0.02 -0.04 1.22 1.19 3ifbA4 TRP 6 H 0.10 0.30 0.28 -0.55 7.97 8.10 3ifbA4 TRP 6 HA 0.09 0.11 0.35 -0.75 4.62 4.41 3ifbA4 TRP 6 HB2 0.15 -0.12 -0.21 -0.04 3.23 3.01 3ifbA4 TRP 6 HB3 0.24 -0.07 -0.15 -0.04 3.23 3.21 3ifbA4 TRP 6 HD1 -0.05 -0.12 -0.20 -0.04 7.22 6.82 3ifbA4 TRP 6 HE1 -0.01 -0.01 -0.07 -0.04 10.20 10.07 3ifbA4 TRP 6 HE3 0.12 -0.03 -0.68 -0.04 7.59 6.95 3ifbA4 TRP 6 HZ2 0.04 0.11 -0.14 -0.04 7.44 7.40 3ifbA4 TRP 6 HZ3 0.04 0.06 0.05 -0.04 7.13 7.25 3ifbA4 TRP 6 HH2 0.03 0.03 -0.36 -0.04 7.19 6.84 3ifbA4 LYS 7 H 0.48 0.39 0.24 -0.55 8.42 8.97 3ifbA4 LYS 7 HA 0.25 -0.14 0.58 -0.75 4.32 4.25 3ifbA4 LYS 7 HB2 0.05 0.02 0.10 -0.04 1.87 2.00 3ifbA4 LYS 7 HB3 0.10 0.05 0.03 -0.04 1.79 1.92 3ifbA4 LYS 7 HG2 0.04 -0.09 -0.04 -0.04 1.46 1.33 3ifbA4 LYS 7 HG3 0.10 0.15 -0.29 -0.04 1.46 1.37 3ifbA4 LYS 7 HD2 0.10 -0.07 0.05 -0.04 1.69 1.73 3ifbA4 LYS 7 HD3 0.03 0.25 -0.27 -0.04 1.68 1.65 3ifbA4 LYS 7 HE2 0.03 0.02 0.03 -0.04 2.99 3.02 3ifbA4 LYS 7 HE3 0.02 -0.07 0.01 -0.04 2.99 2.91 3ifbA4 VAL 8 H -0.08 0.08 0.05 -0.55 8.24 7.73 3ifbA4 VAL 8 HA -0.97 0.04 0.45 -0.75 4.13 2.89 3ifbA4 VAL 8 HB -0.36 0.07 0.12 -0.04 2.12 1.91 3ifbA4 VAL 8 HG13 -0.15 -0.00 -0.18 -0.04 0.97 0.60 3ifbA4 VAL 8 HG23 -0.43 -0.02 -0.13 -0.04 0.95 0.33 3ifbA4 ASP 9 H -0.36 0.65 0.50 -0.55 8.40 8.65 3ifbA4 ASP 9 HA -0.08 0.17 0.84 -0.75 4.63 4.81 3ifbA4 ASP 9 HB2 -0.02 0.04 0.01 -0.04 2.71 2.70 3ifbA4 ASP 9 HB3 -0.06 -0.10 0.01 -0.04 2.70 2.51 3ifbA4 ARG 10 H -0.14 0.20 0.35 -0.55 8.46 8.32 3ifbA4 ARG 10 HA -0.07 0.18 0.81 -0.75 4.34 4.50 3ifbA4 ARG 10 HB2 -0.04 -0.03 0.03 -0.04 1.90 1.82 3ifbA4 ARG 10 HB3 -0.03 0.01 0.12 -0.04 1.80 1.86 3ifbA4 ARG 10 HG2 -0.04 -0.12 -0.27 -0.04 1.67 1.20 3ifbA4 ARG 10 HG3 -0.02 0.02 -0.07 -0.04 1.67 1.56 3ifbA4 ARG 10 HD2 -0.04 0.21 -0.24 -0.04 3.22 3.10 3ifbA4 ARG 10 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.09 3ifbA4 SER 11 H -0.02 0.26 0.26 -0.55 8.46 8.42 3ifbA4 SER 11 HA 0.02 0.15 0.62 -0.75 4.49 4.53 3ifbA4 SER 11 HB2 -0.04 -0.07 -0.18 -0.04 3.95 3.62 3ifbA4 SER 11 HB3 0.11 -0.14 0.04 -0.04 3.93 3.90 3ifbA4 GLU 12 H 0.13 0.52 0.37 -0.55 8.60 9.08 3ifbA4 GLU 12 HA 0.06 0.12 0.70 -0.75 4.29 4.42 3ifbA4 GLU 12 HB2 0.05 0.01 0.10 -0.04 2.09 2.21 3ifbA4 GLU 12 HB3 0.05 0.07 0.01 -0.04 1.99 2.07 3ifbA4 GLU 12 HG2 0.10 -0.04 0.09 -0.04 2.34 2.44 3ifbA4 GLU 12 HG3 0.08 0.04 -0.13 -0.04 2.34 2.29 3ifbA4 ASN 13 H 0.07 0.22 0.17 -0.55 8.53 8.44 3ifbA4 ASN 13 HA 0.07 -0.02 0.39 -0.75 4.76 4.44 3ifbA4 ASN 13 HB2 0.05 0.02 0.02 -0.04 2.88 2.93 3ifbA4 ASN 13 HB3 0.06 0.28 -0.10 -0.04 2.79 2.99 3ifbA4 ASN 13 HD21 0.06 -0.03 0.14 -0.04 7.03 7.17 3ifbA4 ASN 13 HD22 0.05 0.03 -0.02 -0.04 7.74 7.76 3ifbA4 TYR 14 H 0.19 0.05 -0.37 -0.55 8.29 7.60 3ifbA4 TYR 14 HA 0.21 0.20 0.61 -0.75 4.56 4.83 3ifbA4 TYR 14 HB2 0.08 0.17 0.04 -0.04 3.06 3.31 3ifbA4 TYR 14 HB3 0.04 -0.01 -0.04 -0.04 2.98 2.94 3ifbA4 TYR 14 HD2 0.09 -0.01 -0.19 -0.04 7.15 7.00 3ifbA4 TYR 14 HE2 0.17 -0.00 -0.14 -0.04 6.85 6.84 3ifbA4 ASP 15 H 0.13 0.05 0.05 -0.55 8.40 8.08 3ifbA4 ASP 15 HA 0.05 0.14 0.57 -0.75 4.63 4.65 3ifbA4 ASP 15 HB2 0.04 0.06 0.03 -0.04 2.71 2.79 3ifbA4 ASP 15 HB3 0.07 0.08 0.05 -0.04 2.70 2.86 3ifbA4 LYS 16 H 0.04 -0.02 -0.20 -0.55 8.42 7.69 3ifbA4 LYS 16 HA 0.00 0.11 0.39 -0.75 4.32 4.07 3ifbA4 LYS 16 HB2 0.03 -0.04 0.04 -0.04 1.87 1.86 3ifbA4 LYS 16 HB3 0.05 0.10 -0.08 -0.04 1.79 1.82 3ifbA4 LYS 16 HG2 0.03 0.05 -0.07 -0.04 1.46 1.44 3ifbA4 LYS 16 HG3 0.03 0.02 -0.18 -0.04 1.46 1.28 3ifbA4 LYS 16 HD2 0.02 0.05 -0.02 -0.04 1.69 1.70 3ifbA4 LYS 16 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 3ifbA4 LYS 16 HE2 0.02 -0.07 0.01 -0.04 2.99 2.92 3ifbA4 LYS 16 HE3 0.02 0.04 -0.00 -0.04 2.99 3.01 3ifbA4 PHE 17 H 0.06 0.16 -0.59 -0.55 8.34 7.41 3ifbA4 PHE 17 HA -0.16 0.05 0.24 -0.75 4.62 4.00 3ifbA4 PHE 17 HB2 -0.18 0.09 0.03 -0.04 3.15 3.05 3ifbA4 PHE 17 HB3 -0.41 0.03 0.18 -0.04 3.06 2.82 3ifbA4 PHE 17 HD2 -0.62 -0.02 -0.09 -0.04 7.28 6.50 3ifbA4 PHE 17 HE2 -0.50 0.01 -0.16 -0.04 7.38 6.69 3ifbA4 PHE 17 HZ -0.18 -0.00 -0.15 -0.04 7.32 6.95 3ifbA4 MET 18 H -0.35 0.47 -0.30 -0.55 8.47 7.74 3ifbA4 MET 18 HA -0.68 0.01 0.42 -0.75 4.52 3.52 3ifbA4 MET 18 HB2 -0.10 0.06 0.18 -0.04 2.15 2.25 3ifbA4 MET 18 HB3 -0.09 -0.10 -0.01 -0.04 2.03 1.79 3ifbA4 MET 18 HG2 -0.29 0.18 0.05 -0.04 2.63 2.53 3ifbA4 MET 18 HG3 0.12 -0.05 -0.00 -0.04 2.56 2.59 3ifbA4 MET 18 HE3 -1.01 0.00 -0.14 -0.04 2.10 0.91 3ifbA4 GLU 19 H -0.11 0.68 -0.13 -0.55 8.60 8.50 3ifbA4 GLU 19 HA -0.09 -0.12 0.27 -0.75 4.29 3.60 3ifbA4 GLU 19 HB2 -0.04 -0.06 0.08 -0.04 2.09 2.03 3ifbA4 GLU 19 HB3 -0.04 0.17 0.14 -0.04 1.99 2.22 3ifbA4 GLU 19 HG2 -0.03 0.06 -0.24 -0.04 2.34 2.09 3ifbA4 GLU 19 HG3 -0.03 -0.07 0.00 -0.04 2.34 2.19 3ifbA4 LYS 20 H -0.13 0.49 -0.41 -0.55 8.42 7.82 3ifbA4 LYS 20 HA -0.07 0.08 0.56 -0.75 4.32 4.13 3ifbA4 LYS 20 HB2 -0.01 0.05 0.06 -0.04 1.87 1.93 3ifbA4 LYS 20 HB3 0.06 -0.02 0.07 -0.04 1.79 1.86 3ifbA4 LYS 20 HG2 0.03 -0.01 -0.04 -0.04 1.46 1.41 3ifbA4 LYS 20 HG3 -0.00 0.01 -0.07 -0.04 1.46 1.37 3ifbA4 LYS 20 HD2 0.07 -0.04 -0.13 -0.04 1.69 1.55 3ifbA4 LYS 20 HD3 0.10 0.01 -0.03 -0.04 1.68 1.72 3ifbA4 LYS 20 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 3ifbA4 LYS 20 HE3 0.03 -0.04 -0.06 -0.04 2.99 2.88 3ifbA4 MET 21 H -0.41 0.58 -0.14 -0.55 8.47 7.95 3ifbA4 MET 21 HA -0.53 0.05 0.63 -0.75 4.52 3.91 3ifbA4 MET 21 HB2 -0.38 0.06 0.03 -0.04 2.15 1.82 3ifbA4 MET 21 HB3 -0.23 -0.06 -0.11 -0.04 2.03 1.59 3ifbA4 MET 21 HG2 -0.81 0.16 -0.05 -0.04 2.63 1.89 3ifbA4 MET 21 HG3 -0.65 -0.10 -0.09 -0.04 2.56 1.68 3ifbA4 MET 21 HE3 0.05 -0.03 -0.10 -0.04 2.10 1.99 3ifbA4 GLY 22 H -0.15 0.39 -0.32 -0.55 8.43 7.81 3ifbA4 GLY 22 HA2 -0.07 0.04 0.35 -0.51 4.01 3.82 3ifbA4 GLY 22 HA3 -0.04 0.01 0.60 -0.51 4.01 4.07 3ifbA4 VAL 23 H -0.15 0.17 -0.11 -0.55 8.24 7.61 3ifbA4 VAL 23 HA -0.17 0.11 0.51 -0.75 4.13 3.82 3ifbA4 VAL 23 HB -0.23 0.22 -0.00 -0.04 2.12 2.06 3ifbA4 VAL 23 HG13 -0.10 -0.05 -0.36 -0.04 0.97 0.42 3ifbA4 VAL 23 HG23 -0.27 -0.04 0.00 -0.04 0.95 0.60 3ifbA4 ASN 24 H -0.12 0.08 0.10 -0.55 8.53 8.05 3ifbA4 ASN 24 HA -0.05 0.22 0.19 -0.75 4.76 4.36 3ifbA4 ASN 24 HB2 -0.06 0.26 -0.25 -0.04 2.88 2.79 3ifbA4 ASN 24 HB3 -0.05 -0.10 0.01 -0.04 2.79 2.61 3ifbA4 ASN 24 HD21 -0.03 0.24 0.16 -0.04 7.03 7.35 3ifbA4 ASN 24 HD22 -0.02 0.01 0.08 -0.04 7.74 7.77 3ifbA4 ILE 25 H -0.02 0.29 0.12 -0.55 8.25 8.09 3ifbA4 ILE 25 HA -0.00 0.07 0.30 -0.75 4.18 3.80 3ifbA4 ILE 25 HB -0.00 -0.02 0.15 -0.04 1.89 1.98 3ifbA4 ILE 25 HG12 -0.01 -0.00 0.10 -0.04 1.49 1.53 3ifbA4 ILE 25 HG13 -0.00 0.07 0.05 -0.04 1.21 1.29 3ifbA4 ILE 25 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 3ifbA4 ILE 25 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 3ifbA4 VAL 26 H -0.00 0.14 -0.24 -0.55 8.24 7.58 3ifbA4 VAL 26 HA 0.02 0.08 0.32 -0.75 4.13 3.80 3ifbA4 VAL 26 HB 0.01 0.08 0.07 -0.04 2.12 2.23 3ifbA4 VAL 26 HG13 0.00 0.02 -0.02 -0.04 0.97 0.93 3ifbA4 VAL 26 HG23 -0.00 0.02 -0.12 -0.04 0.95 0.81 3ifbA4 LYS 27 H -0.00 0.20 -0.28 -0.55 8.42 7.78 3ifbA4 LYS 27 HA 0.13 0.14 0.70 -0.75 4.32 4.54 3ifbA4 LYS 27 HB2 -0.07 0.07 0.21 -0.04 1.87 2.04 3ifbA4 LYS 27 HB3 -0.19 -0.02 -0.00 -0.04 1.79 1.54 3ifbA4 LYS 27 HG2 -0.08 0.02 0.01 -0.04 1.46 1.36 3ifbA4 LYS 27 HG3 -0.21 -0.04 0.04 -0.04 1.46 1.21 3ifbA4 LYS 27 HD2 -0.15 0.01 0.02 -0.04 1.69 1.54 3ifbA4 LYS 27 HD3 -0.12 0.12 -0.08 -0.04 1.68 1.56 3ifbA4 LYS 27 HE2 -0.71 -0.08 0.01 -0.04 2.99 2.17 3ifbA4 LYS 27 HE3 -0.33 -0.00 0.02 -0.04 2.99 2.63 3ifbA4 ARG 28 H 0.05 0.48 -0.07 -0.55 8.46 8.37 3ifbA4 ARG 28 HA 0.16 -0.05 0.28 -0.75 4.34 3.98 3ifbA4 ARG 28 HB2 0.04 0.16 0.07 -0.04 1.90 2.13 3ifbA4 ARG 28 HB3 0.05 -0.07 0.06 -0.04 1.80 1.80 3ifbA4 ARG 28 HG2 0.01 -0.06 -0.06 -0.04 1.67 1.51 3ifbA4 ARG 28 HG3 0.00 0.09 -0.15 -0.04 1.67 1.57 3ifbA4 ARG 28 HD2 -0.02 -0.01 -0.11 -0.04 3.22 3.04 3ifbA4 ARG 28 HD3 0.00 0.02 -0.04 -0.04 3.22 3.17 3ifbA4 LYS 29 H 0.06 0.37 -0.13 -0.55 8.42 8.17 3ifbA4 LYS 29 HA 0.09 0.05 0.44 -0.75 4.32 4.14 3ifbA4 LYS 29 HB2 0.07 0.00 0.08 -0.04 1.87 1.98 3ifbA4 LYS 29 HB3 0.04 -0.01 0.06 -0.04 1.79 1.85 3ifbA4 LYS 29 HG2 0.05 0.02 -0.20 -0.04 1.46 1.29 3ifbA4 LYS 29 HG3 0.04 -0.01 -0.03 -0.04 1.46 1.41 3ifbA4 LYS 29 HD2 0.01 -0.10 0.02 -0.04 1.69 1.58 3ifbA4 LYS 29 HD3 0.03 0.03 0.01 -0.04 1.68 1.72 3ifbA4 LYS 29 HE2 -0.01 0.08 0.00 -0.04 2.99 3.02 3ifbA4 LYS 29 HE3 -0.08 -0.02 -0.23 -0.04 2.99 2.63 3ifbA4 LEU 30 H 0.09 0.35 -0.48 -0.55 8.37 7.79 3ifbA4 LEU 30 HA -0.04 0.10 0.64 -0.75 4.35 4.30 3ifbA4 LEU 30 HB2 -0.01 0.01 0.07 -0.04 1.64 1.67 3ifbA4 LEU 30 HB3 0.12 0.13 0.19 -0.04 1.64 2.04 3ifbA4 LEU 30 HG 0.03 -0.12 -0.33 -0.04 1.64 1.18 3ifbA4 LEU 30 HD13 -0.05 0.01 0.00 -0.04 0.93 0.86 3ifbA4 LEU 30 HD23 0.10 0.05 -0.07 -0.04 0.89 0.94 3ifbA4 ALA 31 H 0.14 0.70 0.08 -0.55 8.40 8.77 3ifbA4 ALA 31 HA -0.29 -0.07 0.41 -0.75 4.34 3.62 3ifbA4 ALA 31 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 3ifbA4 ALA 32 H 0.06 0.70 -0.23 -0.55 8.40 8.38 3ifbA4 ALA 32 HA -0.01 -0.06 0.29 -0.75 4.34 3.81 3ifbA4 ALA 32 HB3 0.04 0.04 0.06 -0.04 1.41 1.50 3ifbA4 HIS 33 H 0.21 0.28 -0.53 -0.55 8.41 7.83 3ifbA4 HIS 33 HA -0.03 0.02 0.48 -0.75 4.63 4.36 3ifbA4 HIS 33 HB2 -0.02 0.13 0.19 -0.04 3.26 3.52 3ifbA4 HIS 33 HB3 -0.02 -0.05 0.01 -0.04 3.20 3.10 3ifbA4 HIS 33 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.93 3ifbA4 HIS 33 HE1 0.00 -0.06 0.01 -0.04 7.75 7.66 3ifbA4 ASP 34 H -0.01 0.34 -0.05 -0.55 8.40 8.13 3ifbA4 ASP 34 HA -0.03 0.18 0.78 -0.75 4.63 4.80 3ifbA4 ASP 34 HB2 -0.02 0.01 -0.13 -0.04 2.71 2.54 3ifbA4 ASP 34 HB3 -0.09 -0.15 -0.10 -0.04 2.70 2.31 3ifbA4 ASN 35 H -0.08 0.51 0.01 -0.55 8.53 8.42 3ifbA4 ASN 35 HA -0.17 -0.08 0.34 -0.75 4.76 4.10 3ifbA4 ASN 35 HB2 -0.18 0.01 0.03 -0.04 2.88 2.70 3ifbA4 ASN 35 HB3 -0.18 -0.10 -0.06 -0.04 2.79 2.41 3ifbA4 ASN 35 HD21 -0.09 -0.00 -0.09 -0.04 7.03 6.81 3ifbA4 ASN 35 HD22 -0.06 0.09 0.02 -0.04 7.74 7.75 3ifbA4 LEU 36 H -0.13 0.19 0.12 -0.55 8.37 8.00 3ifbA4 LEU 36 HA 0.00 0.04 0.68 -0.75 4.35 4.31 3ifbA4 LEU 36 HB2 -0.10 0.06 -0.39 -0.04 1.64 1.17 3ifbA4 LEU 36 HB3 -0.11 -0.05 -0.06 -0.04 1.64 1.38 3ifbA4 LEU 36 HG 0.38 0.01 -0.29 -0.04 1.64 1.70 3ifbA4 LEU 36 HD13 0.12 -0.01 -0.03 -0.04 0.93 0.96 3ifbA4 LEU 36 HD23 0.32 -0.01 -0.14 -0.04 0.89 1.02 3ifbA4 LYS 37 H 0.09 0.44 0.13 -0.55 8.42 8.53 3ifbA4 LYS 37 HA 0.35 0.05 0.85 -0.75 4.32 4.82 3ifbA4 LYS 37 HB2 0.08 -0.10 0.17 -0.04 1.87 1.97 3ifbA4 LYS 37 HB3 0.07 0.14 0.17 -0.04 1.79 2.13 3ifbA4 LYS 37 HG2 0.13 -0.04 -0.35 -0.04 1.46 1.16 3ifbA4 LYS 37 HG3 0.15 0.28 0.29 -0.04 1.46 2.14 3ifbA4 LYS 37 HD2 0.05 -0.01 0.02 -0.04 1.69 1.70 3ifbA4 LYS 37 HD3 0.05 -0.05 -0.06 -0.04 1.68 1.57 3ifbA4 LYS 37 HE2 0.06 -0.00 -0.07 -0.04 2.99 2.93 3ifbA4 LYS 37 HE3 0.05 0.08 -0.03 -0.04 2.99 3.05 3ifbA4 LEU 38 H 0.35 0.42 -0.03 -0.55 8.37 8.57 3ifbA4 LEU 38 HA 0.17 0.19 0.89 -0.75 4.35 4.84 3ifbA4 LEU 38 HB2 0.25 0.06 -0.79 -0.04 1.64 1.12 3ifbA4 LEU 38 HB3 0.19 -0.03 -0.38 -0.04 1.64 1.38 3ifbA4 LEU 38 HG 0.14 0.19 0.12 -0.04 1.64 2.05 3ifbA4 LEU 38 HD13 -0.00 -0.02 -0.17 -0.04 0.93 0.69 3ifbA4 LEU 38 HD23 0.01 0.00 -0.31 -0.04 0.89 0.55 3ifbA4 THR 39 H 0.16 0.62 0.40 -0.55 8.28 8.91 3ifbA4 THR 39 HA 0.10 0.13 0.97 -0.75 4.39 4.83 3ifbA4 THR 39 HB 0.06 -0.10 0.06 -0.04 4.32 4.30 3ifbA4 THR 39 HG23 -0.02 -0.01 -0.31 -0.04 1.22 0.85 3ifbA4 ILE 40 H 0.09 0.58 0.29 -0.55 8.25 8.65 3ifbA4 ILE 40 HA 0.09 0.21 0.77 -0.75 4.18 4.50 3ifbA4 ILE 40 HB 0.44 0.02 0.02 -0.04 1.89 2.33 3ifbA4 ILE 40 HG12 0.14 -0.01 -0.08 -0.04 1.49 1.49 3ifbA4 ILE 40 HG13 0.09 -0.02 -0.03 -0.04 1.21 1.20 3ifbA4 ILE 40 HG23 0.20 -0.02 -0.22 -0.04 0.93 0.85 3ifbA4 ILE 40 HD13 0.06 0.04 -0.12 -0.04 0.88 0.82 3ifbA4 THR 41 H -0.03 0.42 -0.06 -0.55 8.28 8.06 3ifbA4 THR 41 HA -0.06 0.00 0.68 -0.75 4.39 4.25 3ifbA4 THR 41 HB -0.04 0.08 0.04 -0.04 4.32 4.37 3ifbA4 THR 41 HG23 -0.06 -0.01 -0.03 -0.04 1.22 1.09 3ifbA4 GLN 42 H -0.11 0.04 0.06 -0.55 8.47 7.91 3ifbA4 GLN 42 HA -0.26 0.08 0.76 -0.75 4.36 4.19 3ifbA4 GLN 42 HB2 -0.25 -0.06 0.08 -0.04 2.15 1.88 3ifbA4 GLN 42 HB3 -0.48 0.16 0.24 -0.04 2.02 1.90 3ifbA4 GLN 42 HG2 -0.47 -0.04 0.05 -0.04 2.40 1.90 3ifbA4 GLN 42 HG3 -0.14 -0.15 -0.01 -0.04 2.39 2.05 3ifbA4 GLN 42 HE21 -1.92 0.03 -0.08 -0.04 6.97 4.96 3ifbA4 GLN 42 HE22 -0.51 -0.01 -0.04 -0.04 7.69 7.09 3ifbA4 GLU 43 H -0.25 0.53 0.27 -0.55 8.60 8.60 3ifbA4 GLU 43 HA -0.12 0.12 0.41 -0.75 4.29 3.94 3ifbA4 GLU 43 HB2 -0.07 -0.05 0.16 -0.04 2.09 2.09 3ifbA4 GLU 43 HB3 -0.09 0.16 -0.15 -0.04 1.99 1.87 3ifbA4 GLU 43 HG2 -0.09 -0.04 -0.16 -0.04 2.34 2.00 3ifbA4 GLU 43 HG3 -0.07 0.04 -0.09 -0.04 2.34 2.18 3ifbA4 GLY 44 H -0.07 0.15 0.10 -0.55 8.43 8.07 3ifbA4 GLY 44 HA2 -0.06 0.03 0.34 -0.51 4.01 3.81 3ifbA4 GLY 44 HA3 -0.04 0.06 0.39 -0.51 4.01 3.91 3ifbA4 ASN 45 H -0.10 0.12 0.32 -0.55 8.53 8.32 3ifbA4 ASN 45 HA -0.07 -0.01 0.37 -0.75 4.76 4.30 3ifbA4 ASN 45 HB2 0.02 -0.03 0.03 -0.04 2.88 2.85 3ifbA4 ASN 45 HB3 0.02 0.10 -0.35 -0.04 2.79 2.52 3ifbA4 ASN 45 HD21 0.10 0.05 0.06 -0.04 7.03 7.20 3ifbA4 ASN 45 HD22 0.12 0.05 0.03 -0.04 7.74 7.90 3ifbA4 LYS 46 H -0.22 0.40 -0.39 -0.55 8.42 7.66 3ifbA4 LYS 46 HA 0.19 0.14 0.93 -0.75 4.32 4.82 3ifbA4 LYS 46 HB2 0.00 0.20 -0.23 -0.04 1.87 1.80 3ifbA4 LYS 46 HB3 -0.07 -0.15 -0.19 -0.04 1.79 1.34 3ifbA4 LYS 46 HG2 -0.03 -0.06 -0.16 -0.04 1.46 1.17 3ifbA4 LYS 46 HG3 0.05 0.03 -0.08 -0.04 1.46 1.43 3ifbA4 LYS 46 HD2 -0.02 -0.03 -0.11 -0.04 1.69 1.49 3ifbA4 LYS 46 HD3 0.01 -0.01 -0.12 -0.04 1.68 1.52 3ifbA4 LYS 46 HE2 0.03 0.03 -0.08 -0.04 2.99 2.93 3ifbA4 LYS 46 HE3 0.00 0.03 -0.08 -0.04 2.99 2.90 3ifbA4 PHE 47 H 0.06 0.73 0.24 -0.55 8.34 8.82 3ifbA4 PHE 47 HA -0.26 0.09 0.80 -0.75 4.62 4.50 3ifbA4 PHE 47 HB2 -1.81 0.00 0.18 -0.04 3.15 1.48 3ifbA4 PHE 47 HB3 -0.94 0.00 -0.01 -0.04 3.06 2.07 3ifbA4 PHE 47 HD2 -0.07 0.07 -0.07 -0.04 7.28 7.17 3ifbA4 PHE 47 HE2 0.05 0.13 -0.15 -0.04 7.38 7.37 3ifbA4 PHE 47 HZ 0.06 0.05 -0.05 -0.04 7.32 7.35 3ifbA4 THR 48 H -0.13 0.41 0.03 -0.55 8.28 8.05 3ifbA4 THR 48 HA -0.06 0.05 0.80 -0.75 4.39 4.43 3ifbA4 THR 48 HB -0.05 0.12 0.17 -0.04 4.32 4.52 3ifbA4 THR 48 HG23 -0.00 -0.00 -0.12 -0.04 1.22 1.06 3ifbA4 VAL 49 H 0.06 0.64 0.51 -0.55 8.24 8.91 3ifbA4 VAL 49 HA 0.08 0.21 0.96 -0.75 4.13 4.63 3ifbA4 VAL 49 HB 0.23 0.06 0.12 -0.04 2.12 2.49 3ifbA4 VAL 49 HG13 0.10 -0.01 -0.20 -0.04 0.97 0.82 3ifbA4 VAL 49 HG23 0.54 -0.03 -0.15 -0.04 0.95 1.27 3ifbA4 LYS 50 H 0.12 0.47 0.35 -0.55 8.42 8.80 3ifbA4 LYS 50 HA 0.09 0.16 0.82 -0.75 4.32 4.64 3ifbA4 LYS 50 HB2 0.05 -0.00 -0.12 -0.04 1.87 1.76 3ifbA4 LYS 50 HB3 0.07 -0.03 -0.09 -0.04 1.79 1.70 3ifbA4 LYS 50 HG2 0.06 0.06 -0.09 -0.04 1.46 1.45 3ifbA4 LYS 50 HG3 0.05 -0.01 0.04 -0.04 1.46 1.49 3ifbA4 LYS 50 HD2 0.03 -0.00 -0.07 -0.04 1.69 1.60 3ifbA4 LYS 50 HD3 0.03 -0.00 -0.11 -0.04 1.68 1.56 3ifbA4 LYS 50 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 3ifbA4 LYS 50 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 3ifbA4 GLU 51 H 0.09 0.28 0.11 -0.55 8.60 8.52 3ifbA4 GLU 51 HA 0.14 0.21 1.02 -0.75 4.29 4.91 3ifbA4 GLU 51 HB2 0.19 0.03 -0.15 -0.04 2.09 2.12 3ifbA4 GLU 51 HB3 0.08 -0.02 0.15 -0.04 1.99 2.17 3ifbA4 GLU 51 HG2 0.11 -0.08 -0.01 -0.04 2.34 2.32 3ifbA4 GLU 51 HG3 0.18 0.07 0.04 -0.04 2.34 2.59 3ifbA4 SER 52 H 0.12 0.70 0.19 -0.55 8.46 8.91 3ifbA4 SER 52 HA 0.04 0.09 0.64 -0.75 4.49 4.51 3ifbA4 SER 52 HB2 0.06 0.02 -0.32 -0.04 3.95 3.67 3ifbA4 SER 52 HB3 0.09 -0.01 -0.12 -0.04 3.93 3.84 3ifbA4 SER 53 H 0.03 0.22 -0.07 -0.55 8.46 8.10 3ifbA4 SER 53 HA -0.10 0.27 0.62 -0.75 4.49 4.53 3ifbA4 SER 53 HB2 0.06 0.01 0.10 -0.04 3.95 4.08 3ifbA4 SER 53 HB3 0.06 -0.12 0.04 -0.04 3.93 3.87 3ifbA4 ALA 54 H -0.34 0.28 -0.12 -0.55 8.40 7.68 3ifbA4 ALA 54 HA -0.09 0.12 0.22 -0.75 4.34 3.84 3ifbA4 ALA 54 HB3 -0.23 -0.02 -0.19 -0.04 1.41 0.93 3ifbA4 PHE 55 H -0.57 -0.05 -0.56 -0.55 8.34 6.60 3ifbA4 PHE 55 HA 0.01 0.06 0.31 -0.75 4.62 4.25 3ifbA4 PHE 55 HB2 0.04 0.03 0.06 -0.04 3.15 3.24 3ifbA4 PHE 55 HB3 0.03 -0.15 0.06 -0.04 3.06 2.95 3ifbA4 PHE 55 HD2 0.02 0.07 -0.04 -0.04 7.28 7.29 3ifbA4 PHE 55 HE2 -0.01 0.05 -0.09 -0.04 7.38 7.29 3ifbA4 PHE 55 HZ -0.04 -0.02 -0.08 -0.04 7.32 7.15 3ifbA4 ARG 56 H 0.14 0.13 -0.11 -0.55 8.46 8.06 3ifbA4 ARG 56 HA 0.06 0.11 0.34 -0.75 4.34 4.10 3ifbA4 ARG 56 HB2 0.10 0.12 -0.15 -0.04 1.90 1.93 3ifbA4 ARG 56 HB3 0.10 -0.09 -0.17 -0.04 1.80 1.60 3ifbA4 ARG 56 HG2 0.06 -0.02 -0.02 -0.04 1.67 1.65 3ifbA4 ARG 56 HG3 0.05 0.19 -0.00 -0.04 1.67 1.87 3ifbA4 ARG 56 HD2 0.04 -0.06 0.13 -0.04 3.22 3.30 3ifbA4 ARG 56 HD3 0.05 0.04 0.09 -0.04 3.22 3.36 3ifbA4 ASN 57 H 0.04 0.11 0.11 -0.55 8.53 8.25 3ifbA4 ASN 57 HA 0.04 0.07 0.61 -0.75 4.76 4.73 3ifbA4 ASN 57 HB2 0.04 0.07 0.09 -0.04 2.88 3.04 3ifbA4 ASN 57 HB3 0.03 -0.01 0.13 -0.04 2.79 2.91 3ifbA4 ASN 57 HD21 0.03 -0.06 -0.26 -0.04 7.03 6.70 3ifbA4 ASN 57 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 3ifbA4 ILE 58 H 0.04 0.33 0.16 -0.55 8.25 8.23 3ifbA4 ILE 58 HA 0.01 0.22 0.89 -0.75 4.18 4.54 3ifbA4 ILE 58 HB -0.08 -0.07 0.06 -0.04 1.89 1.76 3ifbA4 ILE 58 HG12 -0.02 0.20 -0.43 -0.04 1.49 1.19 3ifbA4 ILE 58 HG13 -0.02 -0.13 -0.04 -0.04 1.21 0.98 3ifbA4 ILE 58 HG23 -0.30 0.04 -0.08 -0.04 0.93 0.55 3ifbA4 ILE 58 HD13 -0.34 -0.02 -0.11 -0.04 0.88 0.38 3ifbA4 GLU 59 H 0.03 0.20 0.04 -0.55 8.60 8.33 3ifbA4 GLU 59 HA 0.05 0.07 0.79 -0.75 4.29 4.45 3ifbA4 GLU 59 HB2 0.03 -0.03 0.11 -0.04 2.09 2.16 3ifbA4 GLU 59 HB3 0.02 -0.01 0.14 -0.04 1.99 2.11 3ifbA4 GLU 59 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 3ifbA4 GLU 59 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.26 3ifbA4 VAL 60 H 0.09 0.65 0.34 -0.55 8.24 8.77 3ifbA4 VAL 60 HA -0.05 0.13 0.70 -0.75 4.13 4.16 3ifbA4 VAL 60 HB 0.04 -0.05 -0.08 -0.04 2.12 1.99 3ifbA4 VAL 60 HG13 -1.07 -0.00 0.04 -0.04 0.97 -0.11 3ifbA4 VAL 60 HG23 -0.04 0.04 -0.38 -0.04 0.95 0.53 3ifbA4 VAL 61 H 0.02 0.26 0.22 -0.55 8.24 8.19 3ifbA4 VAL 61 HA 0.11 0.18 0.82 -0.75 4.13 4.49 3ifbA4 VAL 61 HB 0.02 0.02 -0.01 -0.04 2.12 2.12 3ifbA4 VAL 61 HG13 0.04 -0.00 -0.07 -0.04 0.97 0.89 3ifbA4 VAL 61 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.69 3ifbA4 PHE 62 H -0.22 0.51 0.27 -0.55 8.34 8.34 3ifbA4 PHE 62 HA 0.12 0.18 0.58 -0.75 4.62 4.74 3ifbA4 PHE 62 HB2 0.16 -0.06 0.02 -0.04 3.15 3.23 3ifbA4 PHE 62 HB3 0.30 0.21 -0.23 -0.04 3.06 3.30 3ifbA4 PHE 62 HD2 0.10 -0.08 -0.28 -0.04 7.28 6.98 3ifbA4 PHE 62 HE2 -0.25 -0.02 -0.14 -0.04 7.38 6.93 3ifbA4 PHE 62 HZ -0.46 0.00 -0.13 -0.04 7.32 6.69 3ifbA4 GLU 63 H 0.24 0.24 -0.03 -0.55 8.60 8.51 3ifbA4 GLU 63 HA 0.32 0.12 0.95 -0.75 4.29 4.93 3ifbA4 GLU 63 HB2 0.12 -0.06 -0.08 -0.04 2.09 2.02 3ifbA4 GLU 63 HB3 0.12 0.02 0.17 -0.04 1.99 2.26 3ifbA4 GLU 63 HG2 0.13 0.05 0.07 -0.04 2.34 2.54 3ifbA4 GLU 63 HG3 0.13 0.15 0.08 -0.04 2.34 2.66 3ifbA4 LEU 64 H -0.02 0.05 -0.13 -0.55 8.37 7.72 3ifbA4 LEU 64 HA -0.11 -0.14 0.40 -0.75 4.35 3.74 3ifbA4 LEU 64 HB2 0.30 -0.02 0.00 -0.04 1.64 1.89 3ifbA4 LEU 64 HB3 0.18 0.18 -0.34 -0.04 1.64 1.61 3ifbA4 LEU 64 HG 0.09 0.07 0.10 -0.04 1.64 1.85 3ifbA4 LEU 64 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.92 3ifbA4 LEU 64 HD23 0.11 -0.01 0.04 -0.04 0.89 0.99 3ifbA4 GLY 65 H 0.00 0.04 0.20 -0.55 8.43 8.12 3ifbA4 GLY 65 HA2 0.02 0.08 0.49 -0.51 4.01 4.09 3ifbA4 GLY 65 HA3 0.03 0.06 0.42 -0.51 4.01 4.02 3ifbA4 VAL 66 H 0.07 0.21 0.22 -0.55 8.24 8.19 3ifbA4 VAL 66 HA 0.06 0.18 0.89 -0.75 4.13 4.50 3ifbA4 VAL 66 HB 0.21 -0.25 -0.21 -0.04 2.12 1.82 3ifbA4 VAL 66 HG13 0.17 0.02 0.01 -0.04 0.97 1.13 3ifbA4 VAL 66 HG23 0.10 0.09 -0.22 -0.04 0.95 0.88 3ifbA4 THR 67 H 0.05 0.10 0.21 -0.55 8.28 8.09 3ifbA4 THR 67 HA -0.02 0.20 0.65 -0.75 4.39 4.47 3ifbA4 THR 67 HB 0.02 -0.02 0.09 -0.04 4.32 4.38 3ifbA4 THR 67 HG23 -0.02 0.04 0.16 -0.04 1.22 1.36 3ifbA4 PHE 68 H 0.01 0.52 0.37 -0.55 8.34 8.69 3ifbA4 PHE 68 HA 0.03 0.20 0.76 -0.75 4.62 4.86 3ifbA4 PHE 68 HB2 -0.33 -0.01 -0.49 -0.04 3.15 2.28 3ifbA4 PHE 68 HB3 -0.54 -0.09 -0.27 -0.04 3.06 2.12 3ifbA4 PHE 68 HD2 0.12 0.03 -0.28 -0.04 7.28 7.11 3ifbA4 PHE 68 HE2 0.66 -0.00 -0.21 -0.04 7.38 7.79 3ifbA4 PHE 68 HZ 0.57 0.00 -0.18 -0.04 7.32 7.67 3ifbA4 ASN 69 H -0.29 0.22 0.08 -0.55 8.53 8.00 3ifbA4 ASN 69 HA 0.03 0.09 0.84 -0.75 4.76 4.97 3ifbA4 ASN 69 HB2 -0.01 -0.01 -0.00 -0.04 2.88 2.81 3ifbA4 ASN 69 HB3 0.01 0.02 -0.05 -0.04 2.79 2.73 3ifbA4 ASN 69 HD21 -0.01 -0.01 0.09 -0.04 7.03 7.05 3ifbA4 ASN 69 HD22 -0.02 -0.04 0.08 -0.04 7.74 7.72 3ifbA4 TYR 70 H -0.04 0.64 0.34 -0.55 8.29 8.67 3ifbA4 TYR 70 HA 0.04 0.11 0.44 -0.75 4.56 4.39 3ifbA4 TYR 70 HB2 0.10 0.04 0.12 -0.04 3.06 3.28 3ifbA4 TYR 70 HB3 0.08 0.06 -0.23 -0.04 2.98 2.85 3ifbA4 TYR 70 HD2 0.34 0.06 -0.42 -0.04 7.15 7.09 3ifbA4 TYR 70 HE2 0.38 -0.06 -0.22 -0.04 6.85 6.91 3ifbA4 ASN 71 H 0.26 0.22 0.20 -0.55 8.53 8.67 3ifbA4 ASN 71 HA 0.06 0.13 1.05 -0.75 4.76 5.25 3ifbA4 ASN 71 HB2 0.09 -0.02 0.12 -0.04 2.88 3.02 3ifbA4 ASN 71 HB3 0.06 0.07 0.18 -0.04 2.79 3.06 3ifbA4 ASN 71 HD21 0.03 0.02 -0.03 -0.04 7.03 7.00 3ifbA4 ASN 71 HD22 0.01 -0.03 -0.06 -0.04 7.74 7.61 3ifbA4 LEU 72 H 0.09 0.19 0.16 -0.55 8.37 8.27 3ifbA4 LEU 72 HA 0.23 0.24 0.49 -0.75 4.35 4.56 3ifbA4 LEU 72 HB2 0.15 0.07 -0.04 -0.04 1.64 1.77 3ifbA4 LEU 72 HB3 -0.00 -0.13 0.00 -0.04 1.64 1.47 3ifbA4 LEU 72 HG -0.19 -0.13 0.06 -0.04 1.64 1.34 3ifbA4 LEU 72 HD13 0.31 0.03 -0.02 -0.04 0.93 1.21 3ifbA4 LEU 72 HD23 -0.03 0.03 -0.06 -0.04 0.89 0.78 3ifbA4 ALA 73 H 0.05 0.09 0.09 -0.55 8.40 8.08 3ifbA4 ALA 73 HA 0.05 0.20 0.43 -0.75 4.34 4.26 3ifbA4 ALA 73 HB3 0.07 0.03 -0.01 -0.04 1.41 1.45 3ifbA4 ASP 74 H -0.11 -0.06 -0.13 -0.55 8.40 7.55 3ifbA4 ASP 74 HA -0.07 0.08 0.40 -0.75 4.63 4.29 3ifbA4 ASP 74 HB2 -0.15 -0.13 -0.02 -0.04 2.71 2.38 3ifbA4 ASP 74 HB3 -0.08 0.16 -0.26 -0.04 2.70 2.48 3ifbA4 GLY 75 H -0.02 -0.17 -0.59 -0.55 8.43 7.10 3ifbA4 GLY 75 HA2 0.01 0.11 0.25 -0.51 4.01 3.86 3ifbA4 GLY 75 HA3 -0.01 0.20 0.74 -0.51 4.01 4.43 3ifbA4 THR 76 H 0.01 0.16 0.21 -0.55 8.28 8.12 3ifbA4 THR 76 HA -0.02 0.22 0.71 -0.75 4.39 4.55 3ifbA4 THR 76 HB -0.01 -0.20 -0.04 -0.04 4.32 4.04 3ifbA4 THR 76 HG23 -0.03 0.03 -0.07 -0.04 1.22 1.11 3ifbA4 GLU 77 H -0.03 0.19 0.18 -0.55 8.60 8.39 3ifbA4 GLU 77 HA -0.07 0.26 0.93 -0.75 4.29 4.65 3ifbA4 GLU 77 HB2 -0.03 -0.09 0.05 -0.04 2.09 1.98 3ifbA4 GLU 77 HB3 -0.03 0.09 0.03 -0.04 1.99 2.04 3ifbA4 GLU 77 HG2 -0.00 0.13 -0.45 -0.04 2.34 1.97 3ifbA4 GLU 77 HG3 -0.01 -0.08 -0.20 -0.04 2.34 2.00 3ifbA4 LEU 78 H -0.34 0.58 0.32 -0.55 8.37 8.38 3ifbA4 LEU 78 HA -0.08 0.17 0.46 -0.75 4.35 4.15 3ifbA4 LEU 78 HB2 -0.01 0.07 0.03 -0.04 1.64 1.69 3ifbA4 LEU 78 HB3 -0.01 -0.09 -0.25 -0.04 1.64 1.25 3ifbA4 LEU 78 HG 0.11 -0.00 -0.11 -0.04 1.64 1.60 3ifbA4 LEU 78 HD13 -0.02 -0.04 -0.20 -0.04 0.93 0.63 3ifbA4 LEU 78 HD23 -0.30 0.02 -0.11 -0.04 0.89 0.45 3ifbA4 ARG 79 H -0.08 0.46 0.32 -0.55 8.46 8.61 3ifbA4 ARG 79 HA -0.05 0.12 0.82 -0.75 4.34 4.47 3ifbA4 ARG 79 HB2 -0.06 0.16 0.38 -0.04 1.90 2.33 3ifbA4 ARG 79 HB3 -0.05 -0.04 0.14 -0.04 1.80 1.81 3ifbA4 ARG 79 HG2 -0.06 0.02 0.09 -0.04 1.67 1.69 3ifbA4 ARG 79 HG3 -0.09 -0.09 -0.05 -0.04 1.67 1.40 3ifbA4 ARG 79 HD2 -0.08 0.01 0.04 -0.04 3.22 3.15 3ifbA4 ARG 79 HD3 -0.05 0.02 0.08 -0.04 3.22 3.24 3ifbA4 GLY 80 H -0.16 0.41 0.38 -0.55 8.43 8.52 3ifbA4 GLY 80 HA2 -0.40 -0.00 0.31 -0.51 4.01 3.41 3ifbA4 GLY 80 HA3 -1.29 0.13 0.80 -0.51 4.01 3.13 3ifbA4 THR 81 H -0.74 0.60 0.44 -0.55 8.28 8.03 3ifbA4 THR 81 HA -0.18 0.24 0.63 -0.75 4.39 4.34 3ifbA4 THR 81 HB -0.10 0.07 -0.06 -0.04 4.32 4.19 3ifbA4 THR 81 HG23 -0.11 -0.02 -0.25 -0.04 1.22 0.80 3ifbA4 TRP 82 H -0.09 0.42 0.27 -0.55 7.97 8.02 3ifbA4 TRP 82 HA -0.26 0.22 0.75 -0.75 4.62 4.59 3ifbA4 TRP 82 HB2 -1.49 -0.01 0.01 -0.04 3.23 1.69 3ifbA4 TRP 82 HB3 -0.67 -0.04 -0.12 -0.04 3.23 2.36 3ifbA4 TRP 82 HD1 -0.95 0.01 -0.21 -0.04 7.22 6.03 3ifbA4 TRP 82 HE1 -0.18 0.01 -0.19 -0.04 10.20 9.80 3ifbA4 TRP 82 HE3 -0.17 0.08 -0.33 -0.04 7.59 7.13 3ifbA4 TRP 82 HZ2 -0.29 0.02 -0.22 -0.04 7.44 6.91 3ifbA4 TRP 82 HZ3 -0.13 0.00 -0.53 -0.04 7.13 6.43 3ifbA4 TRP 82 HH2 -0.27 -0.02 -0.60 -0.04 7.19 6.27 3ifbA4 SER 83 H 0.29 0.40 0.17 -0.55 8.46 8.78 3ifbA4 SER 83 HA -0.02 -0.16 0.60 -0.75 4.49 4.16 3ifbA4 SER 83 HB2 0.02 0.05 -0.04 -0.04 3.95 3.94 3ifbA4 SER 83 HB3 0.05 0.07 0.09 -0.04 3.93 4.10 3ifbA4 LEU 84 H -0.05 0.12 0.13 -0.55 8.37 8.02 3ifbA4 LEU 84 HA 0.06 0.13 0.65 -0.75 4.35 4.44 3ifbA4 LEU 84 HB2 0.12 -0.03 -0.02 -0.04 1.64 1.66 3ifbA4 LEU 84 HB3 0.20 -0.01 0.11 -0.04 1.64 1.90 3ifbA4 LEU 84 HG 0.14 0.00 -0.20 -0.04 1.64 1.54 3ifbA4 LEU 84 HD13 0.28 0.01 -0.09 -0.04 0.93 1.09 3ifbA4 LEU 84 HD23 0.25 0.00 -0.13 -0.04 0.89 0.97 3ifbA4 GLU 85 H 0.06 0.67 0.15 -0.55 8.60 8.94 3ifbA4 GLU 85 HA 0.06 0.07 0.70 -0.75 4.29 4.37 3ifbA4 GLU 85 HB2 0.04 -0.01 -0.01 -0.04 2.09 2.06 3ifbA4 GLU 85 HB3 0.05 0.05 -0.33 -0.04 1.99 1.71 3ifbA4 GLU 85 HG2 0.06 0.12 -0.02 -0.04 2.34 2.45 3ifbA4 GLU 85 HG3 0.04 0.08 -0.04 -0.04 2.34 2.37 3ifbA4 GLY 86 H 0.04 0.15 0.14 -0.55 8.43 8.21 3ifbA4 GLY 86 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 3ifbA4 GLY 86 HA3 0.02 0.09 0.38 -0.51 4.01 4.00 3ifbA4 ASN 87 H 0.06 0.01 -0.23 -0.55 8.53 7.82 3ifbA4 ASN 87 HA 0.08 -0.03 0.20 -0.75 4.76 4.25 3ifbA4 ASN 87 HB2 0.03 0.01 0.17 -0.04 2.88 3.05 3ifbA4 ASN 87 HB3 0.05 -0.06 -0.01 -0.04 2.79 2.73 3ifbA4 ASN 87 HD21 -0.00 -0.04 0.01 -0.04 7.03 6.96 3ifbA4 ASN 87 HD22 -0.02 -0.03 0.14 -0.04 7.74 7.79 3ifbA4 LYS 88 H 0.04 0.40 -0.39 -0.55 8.42 7.91 3ifbA4 LYS 88 HA -0.02 -0.03 0.56 -0.75 4.32 4.07 3ifbA4 LYS 88 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.82 3ifbA4 LYS 88 HB3 -0.02 0.13 -0.06 -0.04 1.79 1.79 3ifbA4 LYS 88 HG2 0.02 0.20 -0.01 -0.04 1.46 1.64 3ifbA4 LYS 88 HG3 0.02 -0.07 -0.12 -0.04 1.46 1.25 3ifbA4 LYS 88 HD2 -0.00 0.04 -0.04 -0.04 1.69 1.65 3ifbA4 LYS 88 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.56 3ifbA4 LYS 88 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.86 3ifbA4 LYS 88 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.89 3ifbA4 LEU 89 H -0.04 0.28 0.35 -0.55 8.37 8.40 3ifbA4 LEU 89 HA 0.06 0.18 1.01 -0.75 4.35 4.85 3ifbA4 LEU 89 HB2 -0.40 0.07 0.12 -0.04 1.64 1.39 3ifbA4 LEU 89 HB3 0.05 -0.06 -0.12 -0.04 1.64 1.47 3ifbA4 LEU 89 HG -0.12 -0.10 -0.32 -0.04 1.64 1.07 3ifbA4 LEU 89 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 3ifbA4 LEU 89 HD23 -0.92 -0.01 -0.13 -0.04 0.89 -0.21 3ifbA4 ILE 90 H 0.21 0.55 0.40 -0.55 8.25 8.86 3ifbA4 ILE 90 HA 0.15 0.12 0.90 -0.75 4.18 4.60 3ifbA4 ILE 90 HB 0.06 -0.01 0.18 -0.04 1.89 2.08 3ifbA4 ILE 90 HG12 0.05 0.05 -0.08 -0.04 1.49 1.46 3ifbA4 ILE 90 HG13 0.06 0.12 -0.43 -0.04 1.21 0.92 3ifbA4 ILE 90 HG23 0.00 0.00 -0.03 -0.04 0.93 0.87 3ifbA4 ILE 90 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 3ifbA4 GLY 91 H -0.15 0.51 0.20 -0.55 8.43 8.44 3ifbA4 GLY 91 HA2 -0.33 0.20 0.91 -0.51 4.01 4.28 3ifbA4 GLY 91 HA3 -1.25 -0.02 0.32 -0.51 4.01 2.56 3ifbA4 LYS 92 H -0.34 0.50 0.39 -0.55 8.42 8.41 3ifbA4 LYS 92 HA -0.00 0.04 0.60 -0.75 4.32 4.20 3ifbA4 LYS 92 HB2 -0.05 0.00 0.16 -0.04 1.87 1.95 3ifbA4 LYS 92 HB3 -0.09 0.11 0.04 -0.04 1.79 1.81 3ifbA4 LYS 92 HG2 -0.08 0.02 -0.09 -0.04 1.46 1.27 3ifbA4 LYS 92 HG3 -0.13 -0.03 -0.11 -0.04 1.46 1.16 3ifbA4 LYS 92 HD2 -0.20 -0.15 -0.30 -0.04 1.69 0.99 3ifbA4 LYS 92 HD3 -0.09 0.10 -0.45 -0.04 1.68 1.19 3ifbA4 LYS 92 HE2 -0.07 0.02 -0.15 -0.04 2.99 2.75 3ifbA4 LYS 92 HE3 -0.10 0.01 -0.15 -0.04 2.99 2.71 3ifbA4 PHE 93 H 0.15 0.61 0.39 -0.55 8.34 8.94 3ifbA4 PHE 93 HA -0.12 0.15 0.96 -0.75 4.62 4.86 3ifbA4 PHE 93 HB2 -0.01 0.06 0.11 -0.04 3.15 3.27 3ifbA4 PHE 93 HB3 -0.04 0.03 0.14 -0.04 3.06 3.15 3ifbA4 PHE 93 HD2 -0.11 -0.06 -0.37 -0.04 7.28 6.69 3ifbA4 PHE 93 HE2 -0.79 -0.00 -0.13 -0.04 7.38 6.41 3ifbA4 PHE 93 HZ -1.86 -0.02 -0.22 -0.04 7.32 5.18 3ifbA4 LYS 94 H -0.03 0.42 0.19 -0.55 8.42 8.46 3ifbA4 LYS 94 HA 0.02 0.14 0.89 -0.75 4.32 4.61 3ifbA4 LYS 94 HB2 -0.04 0.03 -0.31 -0.04 1.87 1.51 3ifbA4 LYS 94 HB3 -0.04 -0.05 -0.03 -0.04 1.79 1.63 3ifbA4 LYS 94 HG2 -0.02 0.03 -0.21 -0.04 1.46 1.21 3ifbA4 LYS 94 HG3 -0.03 -0.01 -0.12 -0.04 1.46 1.26 3ifbA4 LYS 94 HD2 -0.02 0.09 -0.37 -0.04 1.69 1.35 3ifbA4 LYS 94 HD3 -0.02 -0.07 -0.04 -0.04 1.68 1.51 3ifbA4 LYS 94 HE2 -0.03 -0.04 -0.12 -0.04 2.99 2.76 3ifbA4 LYS 94 HE3 -0.02 -0.00 -0.11 -0.04 2.99 2.81 3ifbA4 ARG 95 H 0.01 0.72 0.42 -0.55 8.46 9.05 3ifbA4 ARG 95 HA -0.02 0.26 0.92 -0.75 4.34 4.75 3ifbA4 ARG 95 HB2 0.06 0.01 0.03 -0.04 1.90 1.96 3ifbA4 ARG 95 HB3 0.05 -0.01 0.14 -0.04 1.80 1.93 3ifbA4 ARG 95 HG2 0.01 -0.24 0.01 -0.04 1.67 1.41 3ifbA4 ARG 95 HG3 -0.00 0.07 0.01 -0.04 1.67 1.71 3ifbA4 ARG 95 HD2 0.05 -0.01 -0.07 -0.04 3.22 3.15 3ifbA4 ARG 95 HD3 0.09 0.04 -0.06 -0.04 3.22 3.25 3ifbA4 THR 96 H -0.02 0.49 0.36 -0.55 8.28 8.56 3ifbA4 THR 96 HA -0.01 0.08 0.85 -0.75 4.39 4.55 3ifbA4 THR 96 HB -0.02 0.02 -0.08 -0.04 4.32 4.21 3ifbA4 THR 96 HG23 -0.02 0.03 0.00 -0.04 1.22 1.19 3ifbA4 ASP 97 H -0.00 0.10 -0.03 -0.55 8.40 7.92 3ifbA4 ASP 97 HA -0.01 0.21 0.57 -0.75 4.63 4.65 3ifbA4 ASP 97 HB2 -0.01 0.08 0.24 -0.04 2.71 2.99 3ifbA4 ASP 97 HB3 -0.01 0.05 0.13 -0.04 2.70 2.82 3ifbA4 ASN 98 H -0.00 0.03 -0.34 -0.55 8.53 7.68 3ifbA4 ASN 98 HA 0.01 0.19 0.69 -0.75 4.76 4.89 3ifbA4 ASN 98 HB2 0.02 -0.18 -0.22 -0.04 2.88 2.46 3ifbA4 ASN 98 HB3 0.03 0.07 -0.18 -0.04 2.79 2.67 3ifbA4 ASN 98 HD21 0.06 -0.00 -0.03 -0.04 7.03 7.02 3ifbA4 ASN 98 HD22 0.04 0.09 -0.02 -0.04 7.74 7.81 3ifbA4 GLY 99 H -0.01 0.35 0.21 -0.55 8.43 8.44 3ifbA4 GLY 99 HA2 -0.02 0.02 0.43 -0.51 4.01 3.93 3ifbA4 GLY 99 HA3 -0.02 0.12 0.70 -0.51 4.01 4.30 3ifbA4 ASN 100 H -0.01 0.27 0.30 -0.55 8.53 8.53 3ifbA4 ASN 100 HA -0.07 0.12 0.56 -0.75 4.76 4.62 3ifbA4 ASN 100 HB2 -0.17 0.00 0.15 -0.04 2.88 2.82 3ifbA4 ASN 100 HB3 -0.07 0.08 -0.32 -0.04 2.79 2.44 3ifbA4 ASN 100 HD21 0.05 -0.08 -0.12 -0.04 7.03 6.84 3ifbA4 ASN 100 HD22 0.22 0.02 -0.16 -0.04 7.74 7.78 3ifbA4 GLU 101 H -0.10 0.14 0.21 -0.55 8.60 8.31 3ifbA4 GLU 101 HA -0.00 0.19 0.92 -0.75 4.29 4.65 3ifbA4 GLU 101 HB2 -0.06 -0.07 0.05 -0.04 2.09 1.97 3ifbA4 GLU 101 HB3 -0.02 0.08 0.05 -0.04 1.99 2.06 3ifbA4 GLU 101 HG2 -0.03 0.05 -0.03 -0.04 2.34 2.28 3ifbA4 GLU 101 HG3 -0.05 -0.06 0.01 -0.04 2.34 2.20 3ifbA4 LEU 102 H 0.07 0.80 0.21 -0.55 8.37 8.90 3ifbA4 LEU 102 HA 0.09 0.26 0.97 -0.75 4.35 4.91 3ifbA4 LEU 102 HB2 0.21 0.02 -0.01 -0.04 1.64 1.83 3ifbA4 LEU 102 HB3 0.19 -0.10 0.02 -0.04 1.64 1.71 3ifbA4 LEU 102 HG 0.07 -0.05 -0.19 -0.04 1.64 1.43 3ifbA4 LEU 102 HD13 0.04 0.06 -0.04 -0.04 0.93 0.95 3ifbA4 LEU 102 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.74 3ifbA4 ASN 103 H -0.03 0.38 0.15 -0.55 8.53 8.48 3ifbA4 ASN 103 HA -0.03 0.04 0.88 -0.75 4.76 4.89 3ifbA4 ASN 103 HB2 -0.06 -0.04 0.06 -0.04 2.88 2.80 3ifbA4 ASN 103 HB3 -0.07 0.12 0.12 -0.04 2.79 2.93 3ifbA4 ASN 103 HD21 -0.04 -0.13 -0.21 -0.04 7.03 6.61 3ifbA4 ASN 103 HD22 -0.05 0.03 -0.06 -0.04 7.74 7.62 3ifbA4 THR 104 H -0.16 0.50 0.27 -0.55 8.28 8.34 3ifbA4 THR 104 HA -0.39 0.13 0.82 -0.75 4.39 4.21 3ifbA4 THR 104 HB -0.51 -0.08 -0.46 -0.04 4.32 3.24 3ifbA4 THR 104 HG23 -1.39 -0.04 -0.34 -0.04 1.22 -0.58 3ifbA4 VAL 105 H -0.26 0.22 0.23 -0.55 8.24 7.89 3ifbA4 VAL 105 HA 0.22 -0.03 0.21 -0.75 4.13 3.78 3ifbA4 VAL 105 HB -0.02 0.13 0.13 -0.04 2.12 2.31 3ifbA4 VAL 105 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.88 3ifbA4 VAL 105 HG23 0.04 0.00 0.10 -0.04 0.95 1.06 3ifbA4 ARG 106 H 0.19 0.55 0.12 -0.55 8.46 8.77 3ifbA4 ARG 106 HA -0.10 0.25 0.61 -0.75 4.34 4.35 3ifbA4 ARG 106 HB2 -0.30 0.02 0.06 -0.04 1.90 1.64 3ifbA4 ARG 106 HB3 -0.12 0.05 0.06 -0.04 1.80 1.76 3ifbA4 ARG 106 HG2 -0.49 0.00 -0.17 -0.04 1.67 0.97 3ifbA4 ARG 106 HG3 -1.34 -0.08 -0.10 -0.04 1.67 0.11 3ifbA4 ARG 106 HD2 -0.31 0.03 -0.15 -0.04 3.22 2.75 3ifbA4 ARG 106 HD3 -0.60 -0.02 -0.14 -0.04 3.22 2.42 3ifbA4 GLU 107 H -0.22 0.48 0.02 -0.55 8.60 8.33 3ifbA4 GLU 107 HA -0.13 0.01 0.89 -0.75 4.29 4.30 3ifbA4 GLU 107 HB2 -0.06 0.16 -0.38 -0.04 2.09 1.77 3ifbA4 GLU 107 HB3 -0.09 -0.07 -0.37 -0.04 1.99 1.43 3ifbA4 GLU 107 HG2 -0.10 -0.05 -0.08 -0.04 2.34 2.07 3ifbA4 GLU 107 HG3 -0.09 0.16 0.01 -0.04 2.34 2.38 3ifbA4 ILE 108 H -0.25 0.08 0.15 -0.55 8.25 7.68 3ifbA4 ILE 108 HA -0.35 -0.06 0.40 -0.75 4.18 3.41 3ifbA4 ILE 108 HB -0.43 -0.03 0.07 -0.04 1.89 1.46 3ifbA4 ILE 108 HG12 -0.32 0.06 -0.10 -0.04 1.49 1.10 3ifbA4 ILE 108 HG13 -0.23 0.01 -0.48 -0.04 1.21 0.46 3ifbA4 ILE 108 HG23 -1.22 -0.00 -0.02 -0.04 0.93 -0.36 3ifbA4 ILE 108 HD13 0.04 0.00 -0.34 -0.04 0.88 0.54 3ifbA4 ILE 109 H -0.24 0.64 0.44 -0.55 8.25 8.55 3ifbA4 ILE 109 HA -0.13 0.14 0.87 -0.75 4.18 4.31 3ifbA4 ILE 109 HB -0.10 0.05 0.11 -0.04 1.89 1.91 3ifbA4 ILE 109 HG12 -0.05 -0.05 -0.19 -0.04 1.49 1.16 3ifbA4 ILE 109 HG13 -0.06 0.01 0.04 -0.04 1.21 1.16 3ifbA4 ILE 109 HG23 -0.09 -0.04 0.04 -0.04 0.93 0.79 3ifbA4 ILE 109 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.78 3ifbA4 GLY 110 H -0.10 0.20 -0.02 -0.55 8.43 7.97 3ifbA4 GLY 110 HA2 -0.00 0.04 0.35 -0.51 4.01 3.89 3ifbA4 GLY 110 HA3 -0.00 0.02 0.41 -0.51 4.01 3.92 3ifbA4 ASP 111 H 0.06 0.18 0.23 -0.55 8.40 8.32 3ifbA4 ASP 111 HA 0.25 0.15 0.64 -0.75 4.63 4.92 3ifbA4 ASP 111 HB2 0.11 -0.01 0.15 -0.04 2.71 2.91 3ifbA4 ASP 111 HB3 0.15 -0.00 0.22 -0.04 2.70 3.02 3ifbA4 GLU 112 H 0.00 0.53 -0.11 -0.55 8.60 8.48 3ifbA4 GLU 112 HA 0.16 0.10 0.84 -0.75 4.29 4.64 3ifbA4 GLU 112 HB2 0.07 0.00 -0.00 -0.04 2.09 2.12 3ifbA4 GLU 112 HB3 -0.02 0.08 0.15 -0.04 1.99 2.17 3ifbA4 GLU 112 HG2 -0.08 -0.00 -0.31 -0.04 2.34 1.90 3ifbA4 GLU 112 HG3 0.03 0.19 0.07 -0.04 2.34 2.59 3ifbA4 LEU 113 H -0.84 0.59 0.28 -0.55 8.37 7.85 3ifbA4 LEU 113 HA -0.62 -0.04 0.68 -0.75 4.35 3.62 3ifbA4 LEU 113 HB2 -2.10 0.02 -0.07 -0.04 1.64 -0.55 3ifbA4 LEU 113 HB3 -1.94 -0.01 0.02 -0.04 1.64 -0.33 3ifbA4 LEU 113 HG -0.57 -0.04 -0.12 -0.04 1.64 0.87 3ifbA4 LEU 113 HD13 -0.62 -0.01 -0.16 -0.04 0.93 0.10 3ifbA4 LEU 113 HD23 -0.84 -0.02 -0.41 -0.04 0.89 -0.42 3ifbA4 VAL 114 H -0.26 0.39 0.23 -0.55 8.24 8.05 3ifbA4 VAL 114 HA -0.04 0.12 1.01 -0.75 4.13 4.47 3ifbA4 VAL 114 HB -0.10 0.05 0.12 -0.04 2.12 2.14 3ifbA4 VAL 114 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.65 3ifbA4 VAL 114 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.90 3ifbA4 GLN 115 H 0.04 0.46 0.34 -0.55 8.47 8.77 3ifbA4 GLN 115 HA -0.07 0.12 0.14 -0.75 4.36 3.80 3ifbA4 GLN 115 HB2 -0.17 0.01 0.19 -0.04 2.15 2.14 3ifbA4 GLN 115 HB3 -0.18 0.03 0.42 -0.04 2.02 2.25 3ifbA4 GLN 115 HG2 -0.14 0.02 -0.25 -0.04 2.40 1.98 3ifbA4 GLN 115 HG3 0.16 -0.10 -0.10 -0.04 2.39 2.31 3ifbA4 GLN 115 HE21 -0.34 0.02 -0.13 -0.04 6.97 6.47 3ifbA4 GLN 115 HE22 -0.16 -0.03 -0.17 -0.04 7.69 7.28 3ifbA4 THR 116 H -0.09 0.44 0.22 -0.55 8.28 8.29 3ifbA4 THR 116 HA 0.08 0.08 1.12 -0.75 4.39 4.92 3ifbA4 THR 116 HB 0.01 0.10 0.07 -0.04 4.32 4.46 3ifbA4 THR 116 HG23 -0.01 0.01 -0.28 -0.04 1.22 0.90 3ifbA4 TYR 117 H 0.22 0.22 -0.01 -0.55 8.29 8.17 3ifbA4 TYR 117 HA -0.10 0.28 1.01 -0.75 4.56 5.00 3ifbA4 TYR 117 HB2 0.17 -0.09 -0.06 -0.04 3.06 3.05 3ifbA4 TYR 117 HB3 -0.12 0.06 -0.01 -0.04 2.98 2.86 3ifbA4 TYR 117 HD2 0.06 0.09 -0.13 -0.04 7.15 7.12 3ifbA4 TYR 117 HE2 -0.30 0.01 -0.16 -0.04 6.85 6.35 3ifbA4 VAL 118 H -0.04 0.72 0.31 -0.55 8.24 8.68 3ifbA4 VAL 118 HA -0.23 0.22 0.88 -0.75 4.13 4.25 3ifbA4 VAL 118 HB -0.07 -0.07 -0.05 -0.04 2.12 1.89 3ifbA4 VAL 118 HG13 -0.07 0.01 -0.20 -0.04 0.97 0.66 3ifbA4 VAL 118 HG23 -0.06 0.02 -0.26 -0.04 0.95 0.61 3ifbA4 TYR 119 H -0.15 0.59 0.10 -0.55 8.29 8.29 3ifbA4 TYR 119 HA -0.12 0.22 0.99 -0.75 4.56 4.90 3ifbA4 TYR 119 HB2 -0.28 0.03 -0.11 -0.04 3.06 2.66 3ifbA4 TYR 119 HB3 -0.32 -0.05 -0.00 -0.04 2.98 2.57 3ifbA4 TYR 119 HD2 0.08 -0.07 -0.08 -0.04 7.15 7.04 3ifbA4 TYR 119 HE2 0.05 -0.02 -0.06 -0.04 6.85 6.77 3ifbA4 GLU 120 H -0.34 0.40 0.21 -0.55 8.60 8.33 3ifbA4 GLU 120 HA -0.23 -0.01 0.37 -0.75 4.29 3.67 3ifbA4 GLU 120 HB2 -0.51 0.08 -0.04 -0.04 2.09 1.58 3ifbA4 GLU 120 HB3 -0.27 0.02 0.24 -0.04 1.99 1.93 3ifbA4 GLU 120 HG2 -0.46 -0.08 0.16 -0.04 2.34 1.92 3ifbA4 GLU 120 HG3 -1.69 0.01 -0.07 -0.04 2.34 0.55 3ifbA4 GLY 121 H -0.10 -0.06 -0.80 -0.55 8.43 6.92 3ifbA4 GLY 121 HA2 -0.05 0.00 0.51 -0.51 4.01 3.96 3ifbA4 GLY 121 HA3 -0.03 0.11 0.06 -0.51 4.01 3.64 3ifbA4 VAL 122 H 0.04 0.49 0.14 -0.55 8.24 8.37 3ifbA4 VAL 122 HA -0.00 0.06 0.15 -0.75 4.13 3.59 3ifbA4 VAL 122 HB 0.09 0.06 0.09 -0.04 2.12 2.33 3ifbA4 VAL 122 HG13 -0.04 -0.03 -0.14 -0.04 0.97 0.72 3ifbA4 VAL 122 HG23 0.03 0.01 -0.00 -0.04 0.95 0.95 3ifbA4 GLU 123 H -0.02 0.14 0.18 -0.55 8.60 8.35 3ifbA4 GLU 123 HA -0.08 0.18 1.03 -0.75 4.29 4.67 3ifbA4 GLU 123 HB2 -0.03 0.05 0.03 -0.04 2.09 2.10 3ifbA4 GLU 123 HB3 -0.01 -0.07 0.14 -0.04 1.99 2.01 3ifbA4 GLU 123 HG2 -0.01 0.12 -0.02 -0.04 2.34 2.38 3ifbA4 GLU 123 HG3 -0.01 -0.04 -0.05 -0.04 2.34 2.20 3ifbA4 ALA 124 H -0.09 0.87 0.38 -0.55 8.40 9.02 3ifbA4 ALA 124 HA 0.08 0.17 0.78 -0.75 4.34 4.62 3ifbA4 ALA 124 HB3 -0.03 -0.04 -0.03 -0.04 1.41 1.28 3ifbA4 LYS 125 H 0.30 0.33 0.31 -0.55 8.42 8.81 3ifbA4 LYS 125 HA 0.24 -0.03 0.63 -0.75 4.32 4.41 3ifbA4 LYS 125 HB2 0.07 0.08 0.21 -0.04 1.87 2.20 3ifbA4 LYS 125 HB3 0.08 -0.09 -0.14 -0.04 1.79 1.60 3ifbA4 LYS 125 HG2 0.06 -0.10 -0.59 -0.04 1.46 0.80 3ifbA4 LYS 125 HG3 0.06 0.20 0.01 -0.04 1.46 1.69 3ifbA4 LYS 125 HD2 0.02 0.01 -0.12 -0.04 1.69 1.56 3ifbA4 LYS 125 HD3 0.03 0.02 -0.11 -0.04 1.68 1.58 3ifbA4 LYS 125 HE2 0.05 -0.08 -0.17 -0.04 2.99 2.75 3ifbA4 LYS 125 HE3 0.03 -0.05 -0.25 -0.04 2.99 2.68 3ifbA4 ARG 126 H 0.17 0.69 0.32 -0.55 8.46 9.10 3ifbA4 ARG 126 HA -0.04 0.24 1.17 -0.75 4.34 4.95 3ifbA4 ARG 126 HB2 -0.07 -0.08 -0.49 -0.04 1.90 1.22 3ifbA4 ARG 126 HB3 0.28 -0.00 -0.03 -0.04 1.80 2.01 3ifbA4 ARG 126 HG2 -0.39 -0.05 -0.12 -0.04 1.67 1.07 3ifbA4 ARG 126 HG3 -0.52 0.08 -0.05 -0.04 1.67 1.14 3ifbA4 ARG 126 HD2 -1.27 -0.09 -0.09 -0.04 3.22 1.72 3ifbA4 ARG 126 HD3 -0.59 -0.01 -0.11 -0.04 3.22 2.47 3ifbA4 ILE 127 H -0.16 0.70 0.48 -0.55 8.25 8.71 3ifbA4 ILE 127 HA 0.10 0.20 0.95 -0.75 4.18 4.68 3ifbA4 ILE 127 HB -0.05 -0.18 0.09 -0.04 1.89 1.71 3ifbA4 ILE 127 HG12 -0.02 -0.00 -0.25 -0.04 1.49 1.18 3ifbA4 ILE 127 HG13 -0.01 0.02 -0.08 -0.04 1.21 1.10 3ifbA4 ILE 127 HG23 -0.00 0.03 -0.01 -0.04 0.93 0.91 3ifbA4 ILE 127 HD13 0.01 0.01 -0.20 -0.04 0.88 0.66 3ifbA4 PHE 128 H 0.11 0.54 0.34 -0.55 8.34 8.77 3ifbA4 PHE 128 HA 0.04 0.27 0.88 -0.75 4.62 5.05 3ifbA4 PHE 128 HB2 -0.37 0.15 0.10 -0.04 3.15 2.98 3ifbA4 PHE 128 HB3 -0.00 -0.06 -0.17 -0.04 3.06 2.78 3ifbA4 PHE 128 HD2 0.01 -0.00 -0.41 -0.04 7.28 6.83 3ifbA4 PHE 128 HE2 0.02 -0.06 -0.37 -0.04 7.38 6.92 3ifbA4 PHE 128 HZ 0.03 -0.07 -0.24 -0.04 7.32 7.00 3ifbA4 LYS 129 H 0.29 0.66 0.36 -0.55 8.42 9.17 3ifbA4 LYS 129 HA 0.55 0.11 1.08 -0.75 4.32 5.31 3ifbA4 LYS 129 HB2 0.15 0.20 0.01 -0.04 1.87 2.18 3ifbA4 LYS 129 HB3 0.19 -0.02 0.21 -0.04 1.79 2.13 3ifbA4 LYS 129 HG2 0.09 -0.10 -0.09 -0.04 1.46 1.33 3ifbA4 LYS 129 HG3 0.08 0.02 0.02 -0.04 1.46 1.54 3ifbA4 LYS 129 HD2 0.12 0.04 0.07 -0.04 1.69 1.88 3ifbA4 LYS 129 HD3 0.13 0.00 0.02 -0.04 1.68 1.78 3ifbA4 LYS 129 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.97 3ifbA4 LYS 129 HE3 0.04 -0.05 -0.04 -0.04 2.99 2.90 3ifbA4 LYS 130 H 0.29 0.15 0.20 -0.55 8.42 8.51 3ifbA4 LYS 130 HA -0.38 0.12 0.44 -0.75 4.32 3.74 3ifbA4 LYS 130 HB2 -0.24 0.00 0.16 -0.04 1.87 1.75 3ifbA4 LYS 130 HB3 -0.25 -0.00 0.18 -0.04 1.79 1.67 3ifbA4 LYS 130 HG2 -0.04 0.07 -0.20 -0.04 1.46 1.25 3ifbA4 LYS 130 HG3 -0.05 -0.01 0.03 -0.04 1.46 1.39 3ifbA4 LYS 130 HD2 0.10 0.06 0.16 -0.04 1.69 1.97 3ifbA4 LYS 130 HD3 0.07 -0.07 0.03 -0.04 1.68 1.66 3ifbA4 LYS 130 HE2 0.05 -0.03 0.04 -0.04 2.99 3.01 3ifbA4 LYS 130 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 3ifbA4 ASP 131 H -0.14 0.23 0.21 -0.55 8.40 8.15 3ifbA4 ASP 131 HA 0.00 0.19 0.57 -0.75 4.63 4.63 3ifbA4 ASP 131 HB2 0.03 0.08 -0.44 -0.04 2.71 2.34 3ifbA4 ASP 131 HB3 -0.05 0.03 0.02 -0.04 2.70 2.66