============================================================================= 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 9.040 -10.674 -15.160 -99.200 -91.000 TRP 6 1.040 9.621 -3.328 -9.647 -99.200 -91.000 TRP6 6 1.020 11.489 -2.911 -11.079 -99.200 -91.000 TYR 14 0.840 -1.723 8.293 -11.733 -99.200 -91.000 PHE 17 1.000 -6.480 6.001 -15.092 -99.200 -91.000 HIS 33 0.900 1.385 17.371 -8.515 -99.200 -91.000 PHE 47 1.000 2.916 -14.138 -11.814 -99.200 -91.000 PHE 55 1.000 -3.141 7.217 -4.814 -99.200 -91.000 PHE 62 1.000 -0.774 -10.064 -10.515 -99.200 -91.000 PHE 68 1.000 -7.138 -8.945 -9.367 -99.200 -91.000 TYR 70 0.840 -6.650 -1.382 -7.180 -99.200 -91.000 TRP 82 1.040 -3.178 -7.616 -12.691 -99.200 -91.000 TRP6 82 1.020 -2.441 -6.313 -14.553 -99.200 -91.000 PHE 93 1.000 -7.740 -4.534 -12.438 -99.200 -91.000 TYR 117 0.840 -3.721 0.404 -13.701 -99.200 -91.000 TYR 119 0.840 -12.403 5.406 -15.997 -99.200 -91.000 PHE 128 1.000 5.322 1.458 -10.501 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ifbA6 ALA 1 HA 0.07 -0.05 0.17 -0.75 4.34 3.78 3ifbA6 ALA 1 HB3 0.18 -0.01 0.02 -0.04 1.41 1.57 3ifbA6 PHE 2 H -0.07 0.10 0.04 -0.55 8.34 7.86 3ifbA6 PHE 2 HA 0.20 -0.06 0.23 -0.75 4.62 4.24 3ifbA6 PHE 2 HB2 0.03 0.19 -0.07 -0.04 3.15 3.26 3ifbA6 PHE 2 HB3 0.09 -0.06 0.15 -0.04 3.06 3.20 3ifbA6 PHE 2 HD2 0.08 -0.03 -0.17 -0.04 7.28 7.12 3ifbA6 PHE 2 HE2 0.05 -0.03 0.01 -0.04 7.38 7.36 3ifbA6 PHE 2 HZ 0.05 0.15 0.05 -0.04 7.32 7.52 3ifbA6 ASP 3 H 0.09 0.11 -0.42 -0.55 8.40 7.63 3ifbA6 ASP 3 HA 0.04 0.09 0.59 -0.75 4.63 4.59 3ifbA6 ASP 3 HB2 -0.03 -0.02 0.04 -0.04 2.71 2.65 3ifbA6 ASP 3 HB3 0.02 0.10 -0.18 -0.04 2.70 2.60 3ifbA6 SER 4 H -0.10 0.51 0.20 -0.55 8.46 8.52 3ifbA6 SER 4 HA -0.34 0.11 0.62 -0.75 4.49 4.13 3ifbA6 SER 4 HB2 -1.81 -0.09 -0.29 -0.04 3.95 1.71 3ifbA6 SER 4 HB3 -1.27 -0.02 -0.17 -0.04 3.93 2.43 3ifbA6 THR 5 H -0.31 0.16 0.10 -0.55 8.28 7.69 3ifbA6 THR 5 HA -0.07 0.24 1.09 -0.75 4.39 4.90 3ifbA6 THR 5 HB -0.10 -0.10 0.28 -0.04 4.32 4.36 3ifbA6 THR 5 HG23 0.00 0.02 0.04 -0.04 1.22 1.24 3ifbA6 TRP 6 H 0.09 0.19 -0.07 -0.55 7.97 7.63 3ifbA6 TRP 6 HA 0.06 0.09 0.39 -0.75 4.62 4.40 3ifbA6 TRP 6 HB2 0.12 -0.06 -0.11 -0.04 3.23 3.14 3ifbA6 TRP 6 HB3 0.20 -0.04 -0.08 -0.04 3.23 3.28 3ifbA6 TRP 6 HD1 -0.08 -0.01 -0.14 -0.04 7.22 6.94 3ifbA6 TRP 6 HE1 -0.08 -0.00 -0.25 -0.04 10.20 9.84 3ifbA6 TRP 6 HE3 0.06 -0.05 -0.47 -0.04 7.59 7.10 3ifbA6 TRP 6 HZ2 -0.13 -0.03 -0.22 -0.04 7.44 7.02 3ifbA6 TRP 6 HZ3 -0.01 0.13 0.16 -0.04 7.13 7.36 3ifbA6 TRP 6 HH2 -0.07 0.11 -0.34 -0.04 7.19 6.85 3ifbA6 LYS 7 H 0.47 0.39 0.25 -0.55 8.42 8.97 3ifbA6 LYS 7 HA 0.20 -0.06 0.55 -0.75 4.32 4.25 3ifbA6 LYS 7 HB2 0.03 -0.02 0.06 -0.04 1.87 1.90 3ifbA6 LYS 7 HB3 0.09 0.06 -0.07 -0.04 1.79 1.83 3ifbA6 LYS 7 HG2 0.04 -0.07 -0.08 -0.04 1.46 1.31 3ifbA6 LYS 7 HG3 0.10 0.17 -0.22 -0.04 1.46 1.46 3ifbA6 LYS 7 HD2 0.05 0.07 -0.07 -0.04 1.69 1.70 3ifbA6 LYS 7 HD3 0.02 -0.02 -0.55 -0.04 1.68 1.09 3ifbA6 LYS 7 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.85 3ifbA6 LYS 7 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 3ifbA6 VAL 8 H -0.18 0.05 0.03 -0.55 8.24 7.59 3ifbA6 VAL 8 HA -0.60 0.05 0.69 -0.75 4.13 3.51 3ifbA6 VAL 8 HB -0.41 -0.05 0.08 -0.04 2.12 1.69 3ifbA6 VAL 8 HG13 -0.25 -0.02 -0.50 -0.04 0.97 0.16 3ifbA6 VAL 8 HG23 -0.95 0.02 -0.05 -0.04 0.95 -0.07 3ifbA6 ASP 9 H -0.17 0.53 0.51 -0.55 8.40 8.72 3ifbA6 ASP 9 HA -0.06 0.14 0.82 -0.75 4.63 4.78 3ifbA6 ASP 9 HB2 -0.02 0.01 0.12 -0.04 2.71 2.77 3ifbA6 ASP 9 HB3 -0.06 -0.02 0.16 -0.04 2.70 2.74 3ifbA6 ARG 10 H -0.17 0.32 0.33 -0.55 8.46 8.39 3ifbA6 ARG 10 HA -0.16 0.14 0.61 -0.75 4.34 4.18 3ifbA6 ARG 10 HB2 -0.09 0.01 -0.02 -0.04 1.90 1.75 3ifbA6 ARG 10 HB3 -0.09 0.14 -0.01 -0.04 1.80 1.80 3ifbA6 ARG 10 HG2 -0.07 -0.03 -0.50 -0.04 1.67 1.03 3ifbA6 ARG 10 HG3 -0.08 -0.05 -0.00 -0.04 1.67 1.50 3ifbA6 ARG 10 HD2 -0.05 -0.02 -0.07 -0.04 3.22 3.04 3ifbA6 ARG 10 HD3 -0.05 0.05 -0.08 -0.04 3.22 3.10 3ifbA6 SER 11 H -0.17 0.26 0.19 -0.55 8.46 8.19 3ifbA6 SER 11 HA -0.25 0.17 1.07 -0.75 4.49 4.72 3ifbA6 SER 11 HB2 -0.48 -0.04 0.02 -0.04 3.95 3.41 3ifbA6 SER 11 HB3 -0.92 0.04 0.08 -0.04 3.93 3.08 3ifbA6 GLU 12 H -0.04 0.83 0.45 -0.55 8.60 9.29 3ifbA6 GLU 12 HA 0.00 0.13 0.87 -0.75 4.29 4.54 3ifbA6 GLU 12 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.09 3ifbA6 GLU 12 HB3 0.00 -0.00 0.07 -0.04 1.99 2.01 3ifbA6 GLU 12 HG2 -0.05 -0.07 -0.44 -0.04 2.34 1.74 3ifbA6 GLU 12 HG3 -0.05 0.12 -0.24 -0.04 2.34 2.12 3ifbA6 ASN 13 H 0.04 0.20 0.22 -0.55 8.53 8.45 3ifbA6 ASN 13 HA 0.07 -0.03 0.38 -0.75 4.76 4.43 3ifbA6 ASN 13 HB2 0.05 0.15 -0.16 -0.04 2.88 2.87 3ifbA6 ASN 13 HB3 0.08 -0.07 0.11 -0.04 2.79 2.88 3ifbA6 ASN 13 HD21 0.06 -0.10 0.06 -0.04 7.03 7.02 3ifbA6 ASN 13 HD22 0.04 0.06 0.06 -0.04 7.74 7.85 3ifbA6 TYR 14 H 0.15 0.08 -0.22 -0.55 8.29 7.74 3ifbA6 TYR 14 HA 0.01 0.20 0.45 -0.75 4.56 4.46 3ifbA6 TYR 14 HB2 -0.06 0.02 -0.41 -0.04 3.06 2.56 3ifbA6 TYR 14 HB3 -0.01 0.03 -0.05 -0.04 2.98 2.91 3ifbA6 TYR 14 HD2 -0.08 0.06 -0.17 -0.04 7.15 6.92 3ifbA6 TYR 14 HE2 -0.23 0.02 -0.05 -0.04 6.85 6.56 3ifbA6 ASP 15 H 0.15 0.12 0.05 -0.55 8.40 8.17 3ifbA6 ASP 15 HA 0.11 0.11 0.41 -0.75 4.63 4.51 3ifbA6 ASP 15 HB2 0.09 0.06 -0.05 -0.04 2.71 2.76 3ifbA6 ASP 15 HB3 0.13 0.11 0.05 -0.04 2.70 2.95 3ifbA6 LYS 16 H 0.08 -0.00 -0.39 -0.55 8.42 7.55 3ifbA6 LYS 16 HA 0.05 0.11 0.28 -0.75 4.32 4.00 3ifbA6 LYS 16 HB2 0.08 -0.06 -0.04 -0.04 1.87 1.81 3ifbA6 LYS 16 HB3 0.07 0.08 -0.10 -0.04 1.79 1.80 3ifbA6 LYS 16 HG2 0.05 -0.08 -0.03 -0.04 1.46 1.37 3ifbA6 LYS 16 HG3 0.05 0.03 0.00 -0.04 1.46 1.49 3ifbA6 LYS 16 HD2 0.04 0.01 -0.03 -0.04 1.69 1.67 3ifbA6 LYS 16 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 3ifbA6 LYS 16 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 3ifbA6 LYS 16 HE3 0.02 0.04 -0.03 -0.04 2.99 2.97 3ifbA6 PHE 17 H 0.15 0.29 -0.34 -0.55 8.34 7.89 3ifbA6 PHE 17 HA 0.02 0.01 0.28 -0.75 4.62 4.19 3ifbA6 PHE 17 HB2 -0.04 0.07 0.08 -0.04 3.15 3.22 3ifbA6 PHE 17 HB3 -0.25 0.05 0.21 -0.04 3.06 3.02 3ifbA6 PHE 17 HD2 -0.16 0.05 -0.23 -0.04 7.28 6.90 3ifbA6 PHE 17 HE2 -0.03 -0.05 -0.24 -0.04 7.38 7.02 3ifbA6 PHE 17 HZ 0.05 -0.02 -0.13 -0.04 7.32 7.17 3ifbA6 MET 18 H 0.02 0.71 -0.26 -0.55 8.47 8.40 3ifbA6 MET 18 HA -0.04 -0.04 0.37 -0.75 4.52 4.06 3ifbA6 MET 18 HB2 0.02 0.09 0.11 -0.04 2.15 2.34 3ifbA6 MET 18 HB3 0.05 -0.08 -0.10 -0.04 2.03 1.86 3ifbA6 MET 18 HG2 -0.60 -0.00 -0.03 -0.04 2.63 1.96 3ifbA6 MET 18 HG3 -0.01 -0.05 -0.21 -0.04 2.56 2.25 3ifbA6 MET 18 HE3 -0.13 -0.01 -0.10 -0.04 2.10 1.82 3ifbA6 GLU 19 H 0.02 0.69 -0.13 -0.55 8.60 8.64 3ifbA6 GLU 19 HA 0.02 0.11 0.32 -0.75 4.29 3.99 3ifbA6 GLU 19 HB2 0.03 -0.04 0.09 -0.04 2.09 2.13 3ifbA6 GLU 19 HB3 0.02 0.12 0.10 -0.04 1.99 2.20 3ifbA6 GLU 19 HG2 0.01 0.03 -0.31 -0.04 2.34 2.03 3ifbA6 GLU 19 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.25 3ifbA6 LYS 20 H -0.02 0.39 -0.42 -0.55 8.42 7.82 3ifbA6 LYS 20 HA 0.03 0.06 0.32 -0.75 4.32 3.98 3ifbA6 LYS 20 HB2 0.07 0.08 0.09 -0.04 1.87 2.07 3ifbA6 LYS 20 HB3 0.13 -0.02 -0.01 -0.04 1.79 1.85 3ifbA6 LYS 20 HG2 0.01 -0.04 -0.09 -0.04 1.46 1.31 3ifbA6 LYS 20 HG3 0.02 0.11 -0.03 -0.04 1.46 1.51 3ifbA6 LYS 20 HD2 -0.04 -0.01 -0.08 -0.04 1.69 1.52 3ifbA6 LYS 20 HD3 -0.05 0.02 -0.06 -0.04 1.68 1.56 3ifbA6 LYS 20 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 3ifbA6 LYS 20 HE3 0.00 -0.05 -0.09 -0.04 2.99 2.80 3ifbA6 MET 21 H -0.23 0.46 -0.03 -0.55 8.47 8.13 3ifbA6 MET 21 HA -0.50 -0.05 0.43 -0.75 4.52 3.65 3ifbA6 MET 21 HB2 -0.18 0.13 0.14 -0.04 2.15 2.20 3ifbA6 MET 21 HB3 -0.16 -0.11 -0.13 -0.04 2.03 1.59 3ifbA6 MET 21 HG2 -0.99 0.06 0.03 -0.04 2.63 1.69 3ifbA6 MET 21 HG3 -0.44 -0.07 -0.10 -0.04 2.56 1.91 3ifbA6 MET 21 HE3 -1.33 -0.01 -0.06 -0.04 2.10 0.66 3ifbA6 GLY 22 H -0.05 0.37 -0.42 -0.55 8.43 7.78 3ifbA6 GLY 22 HA2 -0.00 0.07 0.21 -0.51 4.01 3.78 3ifbA6 GLY 22 HA3 -0.01 0.02 0.36 -0.51 4.01 3.88 3ifbA6 VAL 23 H 0.01 0.39 -0.04 -0.55 8.24 8.06 3ifbA6 VAL 23 HA 0.05 0.09 0.23 -0.75 4.13 3.76 3ifbA6 VAL 23 HB 0.04 0.02 -0.30 -0.04 2.12 1.84 3ifbA6 VAL 23 HG13 0.13 -0.03 -0.36 -0.04 0.97 0.67 3ifbA6 VAL 23 HG23 0.05 -0.01 -0.28 -0.04 0.95 0.67 3ifbA6 ASN 24 H 0.03 0.18 0.19 -0.55 8.53 8.39 3ifbA6 ASN 24 HA 0.02 0.18 0.26 -0.75 4.76 4.47 3ifbA6 ASN 24 HB2 0.02 0.01 0.14 -0.04 2.88 3.00 3ifbA6 ASN 24 HB3 0.02 0.17 0.11 -0.04 2.79 3.05 3ifbA6 ASN 24 HD21 0.02 0.17 0.10 -0.04 7.03 7.28 3ifbA6 ASN 24 HD22 0.02 0.04 0.03 -0.04 7.74 7.78 3ifbA6 ILE 25 H 0.02 0.22 0.16 -0.55 8.25 8.10 3ifbA6 ILE 25 HA 0.03 0.12 0.29 -0.75 4.18 3.87 3ifbA6 ILE 25 HB 0.02 0.07 0.14 -0.04 1.89 2.07 3ifbA6 ILE 25 HG12 0.01 0.00 -0.24 -0.04 1.49 1.22 3ifbA6 ILE 25 HG13 0.02 -0.02 0.01 -0.04 1.21 1.18 3ifbA6 ILE 25 HG23 0.01 0.01 0.07 -0.04 0.93 0.98 3ifbA6 ILE 25 HD13 0.01 0.02 -0.01 -0.04 0.88 0.86 3ifbA6 VAL 26 H 0.02 0.08 -0.30 -0.55 8.24 7.48 3ifbA6 VAL 26 HA 0.01 0.08 0.60 -0.75 4.13 4.06 3ifbA6 VAL 26 HB 0.00 0.07 -0.04 -0.04 2.12 2.10 3ifbA6 VAL 26 HG13 -0.02 0.02 -0.01 -0.04 0.97 0.93 3ifbA6 VAL 26 HG23 0.00 0.01 0.00 -0.04 0.95 0.93 3ifbA6 LYS 27 H 0.03 0.10 -0.20 -0.55 8.42 7.79 3ifbA6 LYS 27 HA 0.03 0.07 0.56 -0.75 4.32 4.22 3ifbA6 LYS 27 HB2 0.04 -0.05 0.13 -0.04 1.87 1.94 3ifbA6 LYS 27 HB3 0.06 -0.06 -0.07 -0.04 1.79 1.68 3ifbA6 LYS 27 HG2 0.07 0.06 0.03 -0.04 1.46 1.57 3ifbA6 LYS 27 HG3 0.08 -0.04 0.04 -0.04 1.46 1.51 3ifbA6 LYS 27 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 3ifbA6 LYS 27 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 3ifbA6 LYS 27 HE2 0.04 0.10 0.03 -0.04 2.99 3.11 3ifbA6 LYS 27 HE3 0.03 -0.07 -0.05 -0.04 2.99 2.86 3ifbA6 ARG 28 H 0.06 0.54 -0.56 -0.55 8.46 7.94 3ifbA6 ARG 28 HA 0.14 0.01 0.52 -0.75 4.34 4.27 3ifbA6 ARG 28 HB2 0.08 0.20 0.02 -0.04 1.90 2.16 3ifbA6 ARG 28 HB3 0.12 -0.15 -0.03 -0.04 1.80 1.70 3ifbA6 ARG 28 HG2 0.07 -0.10 -0.16 -0.04 1.67 1.44 3ifbA6 ARG 28 HG3 0.05 0.20 -0.32 -0.04 1.67 1.57 3ifbA6 ARG 28 HD2 0.07 -0.16 -0.01 -0.04 3.22 3.08 3ifbA6 ARG 28 HD3 0.05 0.03 0.03 -0.04 3.22 3.28 3ifbA6 LYS 29 H 0.04 0.32 0.07 -0.55 8.42 8.29 3ifbA6 LYS 29 HA 0.01 0.04 0.28 -0.75 4.32 3.90 3ifbA6 LYS 29 HB2 -0.05 0.01 0.06 -0.04 1.87 1.85 3ifbA6 LYS 29 HB3 -0.17 0.02 0.10 -0.04 1.79 1.69 3ifbA6 LYS 29 HG2 -0.01 0.07 -0.07 -0.04 1.46 1.41 3ifbA6 LYS 29 HG3 -0.04 -0.02 -0.02 -0.04 1.46 1.34 3ifbA6 LYS 29 HD2 0.04 -0.04 -0.07 -0.04 1.69 1.57 3ifbA6 LYS 29 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 3ifbA6 LYS 29 HE2 -0.19 0.04 0.03 -0.04 2.99 2.83 3ifbA6 LYS 29 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.94 3ifbA6 LEU 30 H 0.05 0.23 -0.66 -0.55 8.37 7.43 3ifbA6 LEU 30 HA 0.07 0.19 0.67 -0.75 4.35 4.53 3ifbA6 LEU 30 HB2 -0.02 -0.02 -0.01 -0.04 1.64 1.55 3ifbA6 LEU 30 HB3 -0.01 0.02 -0.02 -0.04 1.64 1.59 3ifbA6 LEU 30 HG 0.01 0.10 0.06 -0.04 1.64 1.77 3ifbA6 LEU 30 HD13 -0.13 -0.02 -0.14 -0.04 0.93 0.60 3ifbA6 LEU 30 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.75 3ifbA6 ALA 31 H 0.13 0.45 -0.06 -0.55 8.40 8.38 3ifbA6 ALA 31 HA 0.30 -0.02 0.07 -0.75 4.34 3.93 3ifbA6 ALA 31 HB3 0.41 -0.02 0.08 -0.04 1.41 1.84 3ifbA6 ALA 32 H 0.28 0.68 -0.48 -0.55 8.40 8.33 3ifbA6 ALA 32 HA 0.16 0.08 0.73 -0.75 4.34 4.56 3ifbA6 ALA 32 HB3 0.20 -0.03 0.01 -0.04 1.41 1.55 3ifbA6 HIS 33 H 0.16 0.49 -0.32 -0.55 8.41 8.21 3ifbA6 HIS 33 HA 0.01 0.05 0.63 -0.75 4.63 4.57 3ifbA6 HIS 33 HB2 0.04 -0.06 -0.42 -0.04 3.26 2.78 3ifbA6 HIS 33 HB3 0.02 -0.02 0.14 -0.04 3.20 3.30 3ifbA6 HIS 33 HD2 0.01 -0.04 0.09 -0.04 6.97 6.98 3ifbA6 HIS 33 HE1 0.03 -0.12 -0.02 -0.04 7.75 7.60 3ifbA6 ASP 34 H 0.05 0.03 0.11 -0.55 8.40 8.04 3ifbA6 ASP 34 HA 0.03 0.18 0.82 -0.75 4.63 4.91 3ifbA6 ASP 34 HB2 0.07 0.04 0.09 -0.04 2.71 2.86 3ifbA6 ASP 34 HB3 -0.01 -0.13 -0.00 -0.04 2.70 2.52 3ifbA6 ASN 35 H -0.01 0.10 0.14 -0.55 8.53 8.21 3ifbA6 ASN 35 HA -0.05 0.13 0.46 -0.75 4.76 4.55 3ifbA6 ASN 35 HB2 0.02 -0.09 -0.06 -0.04 2.88 2.71 3ifbA6 ASN 35 HB3 0.01 0.25 0.13 -0.04 2.79 3.14 3ifbA6 ASN 35 HD21 0.15 0.11 0.03 -0.04 7.03 7.28 3ifbA6 ASN 35 HD22 0.06 -0.07 -0.06 -0.04 7.74 7.63 3ifbA6 LEU 36 H -0.06 0.11 -0.05 -0.55 8.37 7.82 3ifbA6 LEU 36 HA 0.06 0.16 0.37 -0.75 4.35 4.18 3ifbA6 LEU 36 HB2 -0.43 -0.08 0.06 -0.04 1.64 1.15 3ifbA6 LEU 36 HB3 -0.07 0.03 0.00 -0.04 1.64 1.57 3ifbA6 LEU 36 HG -0.25 0.04 -0.02 -0.04 1.64 1.36 3ifbA6 LEU 36 HD13 -0.63 -0.02 -0.04 -0.04 0.93 0.20 3ifbA6 LEU 36 HD23 0.04 -0.02 0.08 -0.04 0.89 0.95 3ifbA6 LYS 37 H 0.14 0.59 0.19 -0.55 8.42 8.78 3ifbA6 LYS 37 HA 0.34 0.10 0.87 -0.75 4.32 4.87 3ifbA6 LYS 37 HB2 0.16 0.22 0.25 -0.04 1.87 2.46 3ifbA6 LYS 37 HB3 0.10 -0.12 0.01 -0.04 1.79 1.73 3ifbA6 LYS 37 HG2 0.13 -0.20 -0.42 -0.04 1.46 0.93 3ifbA6 LYS 37 HG3 0.14 0.27 -0.16 -0.04 1.46 1.68 3ifbA6 LYS 37 HD2 0.07 -0.09 -0.09 -0.04 1.69 1.54 3ifbA6 LYS 37 HD3 0.06 -0.02 -0.12 -0.04 1.68 1.57 3ifbA6 LYS 37 HE2 0.07 0.23 -0.03 -0.04 2.99 3.22 3ifbA6 LYS 37 HE3 0.06 -0.07 -0.00 -0.04 2.99 2.94 3ifbA6 LEU 38 H 0.36 0.47 0.04 -0.55 8.37 8.70 3ifbA6 LEU 38 HA 0.17 0.40 0.97 -0.75 4.35 5.14 3ifbA6 LEU 38 HB2 0.15 -0.03 -0.18 -0.04 1.64 1.53 3ifbA6 LEU 38 HB3 0.38 -0.16 -0.03 -0.04 1.64 1.79 3ifbA6 LEU 38 HG -0.02 -0.03 -0.15 -0.04 1.64 1.40 3ifbA6 LEU 38 HD13 0.09 0.02 -0.26 -0.04 0.93 0.74 3ifbA6 LEU 38 HD23 -0.12 0.04 -0.22 -0.04 0.89 0.55 3ifbA6 THR 39 H 0.09 0.49 0.24 -0.55 8.28 8.55 3ifbA6 THR 39 HA 0.03 0.21 0.72 -0.75 4.39 4.59 3ifbA6 THR 39 HB 0.03 -0.07 0.22 -0.04 4.32 4.46 3ifbA6 THR 39 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.05 3ifbA6 ILE 40 H 0.09 0.38 0.14 -0.55 8.25 8.30 3ifbA6 ILE 40 HA 0.04 0.29 0.94 -0.75 4.18 4.69 3ifbA6 ILE 40 HB 0.19 -0.10 -0.02 -0.04 1.89 1.92 3ifbA6 ILE 40 HG12 0.15 0.16 -0.13 -0.04 1.49 1.63 3ifbA6 ILE 40 HG13 0.05 0.10 -0.00 -0.04 1.21 1.31 3ifbA6 ILE 40 HG23 0.29 0.01 -0.17 -0.04 0.93 1.01 3ifbA6 ILE 40 HD13 0.14 -0.03 -0.14 -0.04 0.88 0.80 3ifbA6 THR 41 H -0.02 0.45 0.18 -0.55 8.28 8.34 3ifbA6 THR 41 HA -0.03 0.05 0.75 -0.75 4.39 4.41 3ifbA6 THR 41 HB -0.04 -0.05 0.03 -0.04 4.32 4.22 3ifbA6 THR 41 HG23 -0.05 0.02 -0.06 -0.04 1.22 1.09 3ifbA6 GLN 42 H -0.06 0.18 0.20 -0.55 8.47 8.25 3ifbA6 GLN 42 HA -0.27 0.11 0.81 -0.75 4.36 4.25 3ifbA6 GLN 42 HB2 -0.14 -0.02 0.12 -0.04 2.15 2.06 3ifbA6 GLN 42 HB3 -0.34 0.04 0.12 -0.04 2.02 1.80 3ifbA6 GLN 42 HG2 -0.05 0.17 0.16 -0.04 2.40 2.63 3ifbA6 GLN 42 HG3 -0.15 0.03 0.06 -0.04 2.39 2.29 3ifbA6 GLN 42 HE21 -0.27 -0.08 0.01 -0.04 6.97 6.59 3ifbA6 GLN 42 HE22 -0.06 -0.05 -0.05 -0.04 7.69 7.49 3ifbA6 GLU 43 H -0.27 0.65 0.09 -0.55 8.60 8.52 3ifbA6 GLU 43 HA -0.10 0.09 0.64 -0.75 4.29 4.17 3ifbA6 GLU 43 HB2 -0.10 -0.04 -0.01 -0.04 2.09 1.90 3ifbA6 GLU 43 HB3 -0.07 -0.04 0.10 -0.04 1.99 1.94 3ifbA6 GLU 43 HG2 -0.08 0.13 -0.56 -0.04 2.34 1.78 3ifbA6 GLU 43 HG3 -0.06 -0.06 -0.09 -0.04 2.34 2.09 3ifbA6 GLY 44 H -0.13 0.19 0.04 -0.55 8.43 7.99 3ifbA6 GLY 44 HA2 -0.09 0.06 0.37 -0.51 4.01 3.84 3ifbA6 GLY 44 HA3 -0.07 0.06 0.58 -0.51 4.01 4.07 3ifbA6 ASN 45 H -0.04 0.15 0.19 -0.55 8.53 8.29 3ifbA6 ASN 45 HA -0.04 0.18 0.68 -0.75 4.76 4.83 3ifbA6 ASN 45 HB2 0.12 0.00 0.15 -0.04 2.88 3.11 3ifbA6 ASN 45 HB3 0.03 -0.01 0.08 -0.04 2.79 2.84 3ifbA6 ASN 45 HD21 0.12 -0.06 -0.03 -0.04 7.03 7.02 3ifbA6 ASN 45 HD22 0.06 -0.01 -0.08 -0.04 7.74 7.67 3ifbA6 LYS 46 H -0.15 0.21 -0.68 -0.55 8.42 7.25 3ifbA6 LYS 46 HA 0.15 0.15 0.88 -0.75 4.32 4.74 3ifbA6 LYS 46 HB2 -0.01 -0.05 0.00 -0.04 1.87 1.78 3ifbA6 LYS 46 HB3 -0.08 0.08 0.09 -0.04 1.79 1.84 3ifbA6 LYS 46 HG2 -0.04 -0.02 -0.06 -0.04 1.46 1.30 3ifbA6 LYS 46 HG3 -0.07 0.00 -0.15 -0.04 1.46 1.20 3ifbA6 LYS 46 HD2 -0.02 -0.03 -0.11 -0.04 1.69 1.49 3ifbA6 LYS 46 HD3 0.02 0.07 -0.09 -0.04 1.68 1.64 3ifbA6 LYS 46 HE2 0.03 -0.03 -0.08 -0.04 2.99 2.87 3ifbA6 LYS 46 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.90 3ifbA6 PHE 47 H 0.03 0.75 0.30 -0.55 8.34 8.87 3ifbA6 PHE 47 HA -0.22 0.12 0.84 -0.75 4.62 4.60 3ifbA6 PHE 47 HB2 -1.04 -0.01 0.07 -0.04 3.15 2.13 3ifbA6 PHE 47 HB3 -0.63 -0.05 -0.05 -0.04 3.06 2.30 3ifbA6 PHE 47 HD2 0.00 -0.08 -0.14 -0.04 7.28 7.02 3ifbA6 PHE 47 HE2 -0.06 -0.00 -0.12 -0.04 7.38 7.15 3ifbA6 PHE 47 HZ -0.05 -0.01 -0.01 -0.04 7.32 7.21 3ifbA6 THR 48 H -0.15 0.51 0.20 -0.55 8.28 8.28 3ifbA6 THR 48 HA -0.22 0.10 0.99 -0.75 4.39 4.50 3ifbA6 THR 48 HB -0.09 -0.04 0.01 -0.04 4.32 4.16 3ifbA6 THR 48 HG23 -0.06 0.06 0.01 -0.04 1.22 1.19 3ifbA6 VAL 49 H -0.07 0.76 0.35 -0.55 8.24 8.73 3ifbA6 VAL 49 HA 0.02 0.14 0.90 -0.75 4.13 4.43 3ifbA6 VAL 49 HB 0.09 -0.02 -0.13 -0.04 2.12 2.02 3ifbA6 VAL 49 HG13 -0.04 0.04 -0.39 -0.04 0.97 0.53 3ifbA6 VAL 49 HG23 0.23 -0.01 -0.16 -0.04 0.95 0.97 3ifbA6 LYS 50 H 0.05 0.46 0.19 -0.55 8.42 8.56 3ifbA6 LYS 50 HA 0.06 0.24 0.98 -0.75 4.32 4.84 3ifbA6 LYS 50 HB2 0.03 0.11 0.17 -0.04 1.87 2.14 3ifbA6 LYS 50 HB3 0.06 -0.16 0.17 -0.04 1.79 1.82 3ifbA6 LYS 50 HG2 0.04 -0.03 -0.06 -0.04 1.46 1.37 3ifbA6 LYS 50 HG3 0.06 0.01 -0.12 -0.04 1.46 1.37 3ifbA6 LYS 50 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 3ifbA6 LYS 50 HD3 0.02 0.00 -0.04 -0.04 1.68 1.63 3ifbA6 LYS 50 HE2 0.03 0.01 -0.31 -0.04 2.99 2.68 3ifbA6 LYS 50 HE3 0.02 0.01 -0.11 -0.04 2.99 2.86 3ifbA6 GLU 51 H 0.10 0.75 0.27 -0.55 8.60 9.17 3ifbA6 GLU 51 HA 0.16 0.29 0.77 -0.75 4.29 4.75 3ifbA6 GLU 51 HB2 0.17 -0.04 0.24 -0.04 2.09 2.42 3ifbA6 GLU 51 HB3 0.21 0.01 0.01 -0.04 1.99 2.18 3ifbA6 GLU 51 HG2 0.18 0.05 -0.23 -0.04 2.34 2.30 3ifbA6 GLU 51 HG3 0.33 -0.02 -0.08 -0.04 2.34 2.52 3ifbA6 SER 52 H 0.14 0.34 -0.01 -0.55 8.46 8.38 3ifbA6 SER 52 HA 0.11 0.02 0.32 -0.75 4.49 4.18 3ifbA6 SER 52 HB2 0.09 0.04 -0.07 -0.04 3.95 3.97 3ifbA6 SER 52 HB3 0.11 -0.12 -0.08 -0.04 3.93 3.79 3ifbA6 SER 53 H 0.11 0.21 -0.01 -0.55 8.46 8.22 3ifbA6 SER 53 HA 0.08 0.06 0.06 -0.75 4.49 3.94 3ifbA6 SER 53 HB2 0.36 0.14 -0.07 -0.04 3.95 4.34 3ifbA6 SER 53 HB3 0.30 -0.05 0.01 -0.04 3.93 4.15 3ifbA6 ALA 54 H -0.02 0.21 0.01 -0.55 8.40 8.05 3ifbA6 ALA 54 HA -0.10 0.08 0.44 -0.75 4.34 4.01 3ifbA6 ALA 54 HB3 -0.29 0.03 0.01 -0.04 1.41 1.12 3ifbA6 PHE 55 H -0.08 0.00 -0.67 -0.55 8.34 7.04 3ifbA6 PHE 55 HA 0.07 0.02 0.48 -0.75 4.62 4.43 3ifbA6 PHE 55 HB2 0.11 0.15 -0.07 -0.04 3.15 3.29 3ifbA6 PHE 55 HB3 0.11 -0.15 0.17 -0.04 3.06 3.15 3ifbA6 PHE 55 HD2 0.10 -0.05 -0.04 -0.04 7.28 7.25 3ifbA6 PHE 55 HE2 0.10 0.03 -0.01 -0.04 7.38 7.46 3ifbA6 PHE 55 HZ 0.18 0.10 0.08 -0.04 7.32 7.64 3ifbA6 ARG 56 H 0.05 0.42 -0.47 -0.55 8.46 7.91 3ifbA6 ARG 56 HA 0.05 -0.07 0.34 -0.75 4.34 3.89 3ifbA6 ARG 56 HB2 0.05 -0.05 -0.32 -0.04 1.90 1.54 3ifbA6 ARG 56 HB3 0.07 0.12 0.12 -0.04 1.80 2.08 3ifbA6 ARG 56 HG2 0.04 0.01 0.04 -0.04 1.67 1.72 3ifbA6 ARG 56 HG3 0.03 -0.05 0.03 -0.04 1.67 1.64 3ifbA6 ARG 56 HD2 0.03 -0.00 -0.04 -0.04 3.22 3.17 3ifbA6 ARG 56 HD3 0.03 0.02 -0.03 -0.04 3.22 3.21 3ifbA6 ASN 57 H 0.05 0.04 0.09 -0.55 8.53 8.17 3ifbA6 ASN 57 HA 0.09 0.11 0.35 -0.75 4.76 4.55 3ifbA6 ASN 57 HB2 0.05 0.02 -0.13 -0.04 2.88 2.79 3ifbA6 ASN 57 HB3 0.05 -0.06 0.04 -0.04 2.79 2.77 3ifbA6 ASN 57 HD21 0.03 0.03 0.01 -0.04 7.03 7.06 3ifbA6 ASN 57 HD22 0.03 -0.03 0.04 -0.04 7.74 7.75 3ifbA6 ILE 58 H 0.09 0.29 0.24 -0.55 8.25 8.32 3ifbA6 ILE 58 HA 0.01 0.18 0.86 -0.75 4.18 4.47 3ifbA6 ILE 58 HB 0.03 -0.11 -0.01 -0.04 1.89 1.76 3ifbA6 ILE 58 HG12 0.12 0.17 0.10 -0.04 1.49 1.84 3ifbA6 ILE 58 HG13 0.05 -0.10 0.02 -0.04 1.21 1.14 3ifbA6 ILE 58 HG23 -0.22 0.01 0.01 -0.04 0.93 0.69 3ifbA6 ILE 58 HD13 0.06 0.04 -0.09 -0.04 0.88 0.85 3ifbA6 GLU 59 H 0.01 0.23 0.09 -0.55 8.60 8.38 3ifbA6 GLU 59 HA 0.03 0.15 0.95 -0.75 4.29 4.68 3ifbA6 GLU 59 HB2 0.02 -0.02 0.00 -0.04 2.09 2.05 3ifbA6 GLU 59 HB3 0.01 -0.00 0.15 -0.04 1.99 2.11 3ifbA6 GLU 59 HG2 0.00 -0.00 -0.04 -0.04 2.34 2.27 3ifbA6 GLU 59 HG3 0.00 -0.02 -0.05 -0.04 2.34 2.24 3ifbA6 VAL 60 H 0.06 0.73 0.31 -0.55 8.24 8.78 3ifbA6 VAL 60 HA 0.02 0.17 0.86 -0.75 4.13 4.43 3ifbA6 VAL 60 HB 0.24 0.02 0.01 -0.04 2.12 2.35 3ifbA6 VAL 60 HG13 0.29 -0.01 -0.12 -0.04 0.97 1.09 3ifbA6 VAL 60 HG23 0.11 -0.00 -0.16 -0.04 0.95 0.86 3ifbA6 VAL 61 H -0.19 0.28 0.17 -0.55 8.24 7.95 3ifbA6 VAL 61 HA -0.27 0.15 0.74 -0.75 4.13 4.00 3ifbA6 VAL 61 HB -0.10 0.03 -0.11 -0.04 2.12 1.90 3ifbA6 VAL 61 HG13 -0.04 -0.00 -0.18 -0.04 0.97 0.71 3ifbA6 VAL 61 HG23 -0.10 0.01 -0.18 -0.04 0.95 0.63 3ifbA6 PHE 62 H -0.59 0.66 0.33 -0.55 8.34 8.19 3ifbA6 PHE 62 HA 0.04 0.06 0.54 -0.75 4.62 4.51 3ifbA6 PHE 62 HB2 0.19 -0.13 0.07 -0.04 3.15 3.23 3ifbA6 PHE 62 HB3 -0.17 0.16 -0.40 -0.04 3.06 2.61 3ifbA6 PHE 62 HD2 -0.13 0.01 -0.37 -0.04 7.28 6.75 3ifbA6 PHE 62 HE2 -0.43 0.00 -0.19 -0.04 7.38 6.72 3ifbA6 PHE 62 HZ -0.32 -0.02 -0.20 -0.04 7.32 6.74 3ifbA6 GLU 63 H 0.31 0.03 0.06 -0.55 8.60 8.46 3ifbA6 GLU 63 HA 0.35 0.26 0.95 -0.75 4.29 5.10 3ifbA6 GLU 63 HB2 0.15 -0.08 0.12 -0.04 2.09 2.24 3ifbA6 GLU 63 HB3 0.15 0.16 0.14 -0.04 1.99 2.40 3ifbA6 GLU 63 HG2 0.11 0.07 -0.07 -0.04 2.34 2.41 3ifbA6 GLU 63 HG3 0.12 -0.11 -0.36 -0.04 2.34 1.95 3ifbA6 LEU 64 H 0.12 0.16 -0.00 -0.55 8.37 8.09 3ifbA6 LEU 64 HA -0.07 -0.06 0.65 -0.75 4.35 4.12 3ifbA6 LEU 64 HB2 0.04 0.02 0.18 -0.04 1.64 1.84 3ifbA6 LEU 64 HB3 0.07 0.15 0.01 -0.04 1.64 1.83 3ifbA6 LEU 64 HG 0.16 0.00 -0.13 -0.04 1.64 1.64 3ifbA6 LEU 64 HD13 0.07 -0.00 0.03 -0.04 0.93 0.99 3ifbA6 LEU 64 HD23 0.12 0.00 0.03 -0.04 0.89 1.01 3ifbA6 GLY 65 H 0.10 0.17 0.23 -0.55 8.43 8.37 3ifbA6 GLY 65 HA2 0.04 0.06 0.40 -0.51 4.01 4.00 3ifbA6 GLY 65 HA3 0.04 0.17 0.89 -0.51 4.01 4.60 3ifbA6 VAL 66 H 0.15 0.26 0.40 -0.55 8.24 8.50 3ifbA6 VAL 66 HA 0.08 0.20 0.88 -0.75 4.13 4.53 3ifbA6 VAL 66 HB 0.19 -0.32 0.06 -0.04 2.12 2.01 3ifbA6 VAL 66 HG13 0.25 0.04 -0.04 -0.04 0.97 1.18 3ifbA6 VAL 66 HG23 0.10 0.06 -0.01 -0.04 0.95 1.06 3ifbA6 THR 67 H 0.07 0.17 0.23 -0.55 8.28 8.20 3ifbA6 THR 67 HA -0.30 0.23 0.71 -0.75 4.39 4.27 3ifbA6 THR 67 HB -0.06 -0.00 0.07 -0.04 4.32 4.28 3ifbA6 THR 67 HG23 -0.24 -0.00 -0.11 -0.04 1.22 0.82 3ifbA6 PHE 68 H -0.99 0.62 0.44 -0.55 8.34 7.85 3ifbA6 PHE 68 HA -0.03 0.04 0.62 -0.75 4.62 4.51 3ifbA6 PHE 68 HB2 0.04 0.03 0.14 -0.04 3.15 3.32 3ifbA6 PHE 68 HB3 0.04 0.15 -0.10 -0.04 3.06 3.10 3ifbA6 PHE 68 HD2 0.08 0.10 -0.37 -0.04 7.28 7.05 3ifbA6 PHE 68 HE2 0.12 -0.09 -0.14 -0.04 7.38 7.22 3ifbA6 PHE 68 HZ -0.30 -0.06 -0.35 -0.04 7.32 6.57 3ifbA6 ASN 69 H 0.15 0.13 0.22 -0.55 8.53 8.49 3ifbA6 ASN 69 HA -0.02 0.15 0.89 -0.75 4.76 5.03 3ifbA6 ASN 69 HB2 0.07 -0.02 0.13 -0.04 2.88 3.02 3ifbA6 ASN 69 HB3 0.08 0.04 -0.01 -0.04 2.79 2.87 3ifbA6 ASN 69 HD21 0.04 0.13 -0.05 -0.04 7.03 7.11 3ifbA6 ASN 69 HD22 -0.00 -0.04 -0.17 -0.04 7.74 7.49 3ifbA6 TYR 70 H 0.22 0.60 0.43 -0.55 8.29 8.99 3ifbA6 TYR 70 HA 0.24 0.13 0.77 -0.75 4.56 4.94 3ifbA6 TYR 70 HB2 0.50 0.04 -0.18 -0.04 3.06 3.38 3ifbA6 TYR 70 HB3 0.37 -0.02 0.00 -0.04 2.98 3.29 3ifbA6 TYR 70 HD2 0.39 -0.06 -0.39 -0.04 7.15 7.04 3ifbA6 TYR 70 HE2 0.22 -0.06 -0.24 -0.04 6.85 6.74 3ifbA6 ASN 71 H -0.33 0.25 0.18 -0.55 8.53 8.08 3ifbA6 ASN 71 HA 0.18 0.17 0.92 -0.75 4.76 5.28 3ifbA6 ASN 71 HB2 0.05 -0.05 -0.06 -0.04 2.88 2.78 3ifbA6 ASN 71 HB3 -0.00 -0.01 0.03 -0.04 2.79 2.77 3ifbA6 ASN 71 HD21 0.07 -0.14 0.17 -0.04 7.03 7.09 3ifbA6 ASN 71 HD22 0.06 -0.05 0.04 -0.04 7.74 7.75 3ifbA6 LEU 72 H 0.16 0.37 0.24 -0.55 8.37 8.59 3ifbA6 LEU 72 HA 0.24 0.27 0.86 -0.75 4.35 4.96 3ifbA6 LEU 72 HB2 0.26 0.04 -0.08 -0.04 1.64 1.82 3ifbA6 LEU 72 HB3 0.16 -0.15 0.01 -0.04 1.64 1.61 3ifbA6 LEU 72 HG 0.27 -0.20 0.05 -0.04 1.64 1.72 3ifbA6 LEU 72 HD13 0.08 0.04 0.01 -0.04 0.93 1.03 3ifbA6 LEU 72 HD23 0.09 0.03 -0.10 -0.04 0.89 0.86 3ifbA6 ALA 73 H 0.29 0.14 0.16 -0.55 8.40 8.44 3ifbA6 ALA 73 HA 0.11 0.16 0.40 -0.75 4.34 4.25 3ifbA6 ALA 73 HB3 0.14 0.08 0.06 -0.04 1.41 1.65 3ifbA6 ASP 74 H 0.21 -0.02 -0.07 -0.55 8.40 7.97 3ifbA6 ASP 74 HA 0.08 0.06 0.37 -0.75 4.63 4.39 3ifbA6 ASP 74 HB2 0.13 -0.05 -0.00 -0.04 2.71 2.76 3ifbA6 ASP 74 HB3 0.12 -0.10 -0.08 -0.04 2.70 2.59 3ifbA6 GLY 75 H 0.10 -0.16 -0.46 -0.55 8.43 7.36 3ifbA6 GLY 75 HA2 0.06 0.14 0.14 -0.51 4.01 3.84 3ifbA6 GLY 75 HA3 0.05 0.17 0.78 -0.51 4.01 4.49 3ifbA6 THR 76 H 0.09 0.17 0.19 -0.55 8.28 8.18 3ifbA6 THR 76 HA 0.04 0.23 0.82 -0.75 4.39 4.72 3ifbA6 THR 76 HB 0.12 -0.13 -0.03 -0.04 4.32 4.25 3ifbA6 THR 76 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.13 3ifbA6 GLU 77 H 0.05 0.23 0.19 -0.55 8.60 8.52 3ifbA6 GLU 77 HA 0.12 0.22 0.90 -0.75 4.29 4.78 3ifbA6 GLU 77 HB2 0.05 0.01 -0.05 -0.04 2.09 2.06 3ifbA6 GLU 77 HB3 0.06 0.09 -0.01 -0.04 1.99 2.09 3ifbA6 GLU 77 HG2 0.04 0.01 -0.20 -0.04 2.34 2.15 3ifbA6 GLU 77 HG3 0.03 -0.14 0.06 -0.04 2.34 2.25 3ifbA6 LEU 78 H 0.16 0.65 0.36 -0.55 8.37 8.99 3ifbA6 LEU 78 HA 0.03 0.10 0.46 -0.75 4.35 4.18 3ifbA6 LEU 78 HB2 0.04 0.10 -0.24 -0.04 1.64 1.51 3ifbA6 LEU 78 HB3 0.05 0.05 -0.23 -0.04 1.64 1.47 3ifbA6 LEU 78 HG 0.23 -0.00 -0.34 -0.04 1.64 1.49 3ifbA6 LEU 78 HD13 -0.01 -0.02 -0.24 -0.04 0.93 0.62 3ifbA6 LEU 78 HD23 0.17 0.01 -0.21 -0.04 0.89 0.82 3ifbA6 ARG 79 H -0.05 0.47 0.32 -0.55 8.46 8.65 3ifbA6 ARG 79 HA -0.27 0.26 1.14 -0.75 4.34 4.71 3ifbA6 ARG 79 HB2 -0.09 -0.03 -0.04 -0.04 1.90 1.69 3ifbA6 ARG 79 HB3 -0.16 0.01 0.03 -0.04 1.80 1.64 3ifbA6 ARG 79 HG2 -0.36 0.04 -0.02 -0.04 1.67 1.28 3ifbA6 ARG 79 HG3 -0.17 -0.04 -0.41 -0.04 1.67 1.01 3ifbA6 ARG 79 HD2 -0.13 0.00 -0.10 -0.04 3.22 2.95 3ifbA6 ARG 79 HD3 -0.10 -0.04 -0.15 -0.04 3.22 2.90 3ifbA6 GLY 80 H -1.08 0.69 0.43 -0.55 8.43 7.92 3ifbA6 GLY 80 HA2 -0.57 0.18 0.83 -0.51 4.01 3.94 3ifbA6 GLY 80 HA3 -1.45 -0.06 0.29 -0.51 4.01 2.28 3ifbA6 THR 81 H -0.58 0.39 0.32 -0.55 8.28 7.86 3ifbA6 THR 81 HA -0.35 0.35 1.11 -0.75 4.39 4.76 3ifbA6 THR 81 HB -0.09 0.01 -0.05 -0.04 4.32 4.15 3ifbA6 THR 81 HG23 -0.22 0.02 -0.14 -0.04 1.22 0.83 3ifbA6 TRP 82 H 0.22 0.34 0.38 -0.55 7.97 8.36 3ifbA6 TRP 82 HA -0.12 0.23 0.70 -0.75 4.62 4.68 3ifbA6 TRP 82 HB2 -0.39 -0.02 -0.01 -0.04 3.23 2.78 3ifbA6 TRP 82 HB3 -0.89 -0.00 -0.16 -0.04 3.23 2.13 3ifbA6 TRP 82 HD1 -0.32 0.02 -0.26 -0.04 7.22 6.62 3ifbA6 TRP 82 HE1 0.34 0.01 -0.22 -0.04 10.20 10.29 3ifbA6 TRP 82 HE3 -0.19 0.02 -0.48 -0.04 7.59 6.90 3ifbA6 TRP 82 HZ2 0.00 0.01 -0.26 -0.04 7.44 7.15 3ifbA6 TRP 82 HZ3 -0.07 0.03 -0.50 -0.04 7.13 6.55 3ifbA6 TRP 82 HH2 -0.06 -0.07 -0.68 -0.04 7.19 6.34 3ifbA6 SER 83 H 0.29 0.39 -0.01 -0.55 8.46 8.58 3ifbA6 SER 83 HA -0.00 -0.03 0.41 -0.75 4.49 4.12 3ifbA6 SER 83 HB2 0.03 0.01 -0.14 -0.04 3.95 3.82 3ifbA6 SER 83 HB3 0.04 0.04 0.15 -0.04 3.93 4.12 3ifbA6 LEU 84 H -0.25 0.21 -0.03 -0.55 8.37 7.76 3ifbA6 LEU 84 HA -0.06 0.12 0.68 -0.75 4.35 4.33 3ifbA6 LEU 84 HB2 -0.42 -0.05 0.02 -0.04 1.64 1.16 3ifbA6 LEU 84 HB3 -0.55 0.06 0.14 -0.04 1.64 1.25 3ifbA6 LEU 84 HG 0.01 0.01 -0.38 -0.04 1.64 1.24 3ifbA6 LEU 84 HD13 0.14 -0.02 -0.09 -0.04 0.93 0.92 3ifbA6 LEU 84 HD23 -0.06 0.02 -0.21 -0.04 0.89 0.60 3ifbA6 GLU 85 H 0.02 0.51 0.52 -0.55 8.60 9.10 3ifbA6 GLU 85 HA 0.01 0.05 0.58 -0.75 4.29 4.17 3ifbA6 GLU 85 HB2 0.02 -0.05 0.14 -0.04 2.09 2.16 3ifbA6 GLU 85 HB3 0.02 -0.00 0.10 -0.04 1.99 2.07 3ifbA6 GLU 85 HG2 0.05 0.02 0.12 -0.04 2.34 2.49 3ifbA6 GLU 85 HG3 0.04 -0.16 0.14 -0.04 2.34 2.31 3ifbA6 GLY 86 H 0.01 0.40 -0.09 -0.55 8.43 8.20 3ifbA6 GLY 86 HA2 -0.01 0.04 0.28 -0.51 4.01 3.82 3ifbA6 GLY 86 HA3 0.02 -0.03 0.30 -0.51 4.01 3.78 3ifbA6 ASN 87 H 0.04 0.10 0.33 -0.55 8.53 8.45 3ifbA6 ASN 87 HA 0.09 -0.02 0.40 -0.75 4.76 4.47 3ifbA6 ASN 87 HB2 0.04 0.02 0.18 -0.04 2.88 3.08 3ifbA6 ASN 87 HB3 0.05 -0.03 0.04 -0.04 2.79 2.81 3ifbA6 ASN 87 HD21 0.05 0.00 0.07 -0.04 7.03 7.11 3ifbA6 ASN 87 HD22 0.03 -0.01 0.04 -0.04 7.74 7.77 3ifbA6 LYS 88 H 0.05 0.34 -0.13 -0.55 8.42 8.12 3ifbA6 LYS 88 HA 0.11 0.11 0.79 -0.75 4.32 4.58 3ifbA6 LYS 88 HB2 0.06 -0.04 -0.30 -0.04 1.87 1.55 3ifbA6 LYS 88 HB3 0.06 0.02 0.05 -0.04 1.79 1.87 3ifbA6 LYS 88 HG2 0.05 0.11 -0.50 -0.04 1.46 1.08 3ifbA6 LYS 88 HG3 0.05 -0.04 -0.15 -0.04 1.46 1.28 3ifbA6 LYS 88 HD2 0.03 -0.02 -0.09 -0.04 1.69 1.57 3ifbA6 LYS 88 HD3 0.04 0.01 -0.11 -0.04 1.68 1.58 3ifbA6 LYS 88 HE2 0.03 0.01 -0.10 -0.04 2.99 2.90 3ifbA6 LYS 88 HE3 0.02 0.01 -0.10 -0.04 2.99 2.88 3ifbA6 LEU 89 H 0.04 0.48 0.33 -0.55 8.37 8.68 3ifbA6 LEU 89 HA 0.06 0.22 0.82 -0.75 4.35 4.70 3ifbA6 LEU 89 HB2 -0.13 -0.00 0.05 -0.04 1.64 1.52 3ifbA6 LEU 89 HB3 0.31 -0.07 -0.39 -0.04 1.64 1.45 3ifbA6 LEU 89 HG -0.21 -0.06 -0.18 -0.04 1.64 1.15 3ifbA6 LEU 89 HD13 -0.10 -0.01 -0.15 -0.04 0.93 0.62 3ifbA6 LEU 89 HD23 -1.32 -0.02 -0.20 -0.04 0.89 -0.69 3ifbA6 ILE 90 H 0.15 0.45 0.18 -0.55 8.25 8.48 3ifbA6 ILE 90 HA 0.17 0.20 0.93 -0.75 4.18 4.73 3ifbA6 ILE 90 HB 0.05 -0.00 0.16 -0.04 1.89 2.05 3ifbA6 ILE 90 HG12 0.04 0.07 0.09 -0.04 1.49 1.66 3ifbA6 ILE 90 HG13 0.06 -0.05 -0.17 -0.04 1.21 1.01 3ifbA6 ILE 90 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.72 3ifbA6 ILE 90 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.85 3ifbA6 GLY 91 H -0.12 0.72 0.25 -0.55 8.43 8.73 3ifbA6 GLY 91 HA2 -0.51 0.16 0.68 -0.51 4.01 3.83 3ifbA6 GLY 91 HA3 -2.16 -0.00 0.37 -0.51 4.01 1.71 3ifbA6 LYS 92 H -0.39 0.42 0.18 -0.55 8.42 8.08 3ifbA6 LYS 92 HA -0.16 0.07 0.99 -0.75 4.32 4.46 3ifbA6 LYS 92 HB2 -0.16 0.05 -0.51 -0.04 1.87 1.21 3ifbA6 LYS 92 HB3 -0.18 -0.06 0.09 -0.04 1.79 1.60 3ifbA6 LYS 92 HG2 -0.10 0.03 0.09 -0.04 1.46 1.44 3ifbA6 LYS 92 HG3 -0.09 -0.02 -0.02 -0.04 1.46 1.28 3ifbA6 LYS 92 HD2 -0.11 -0.09 -0.25 -0.04 1.69 1.21 3ifbA6 LYS 92 HD3 -0.08 0.25 0.03 -0.04 1.68 1.84 3ifbA6 LYS 92 HE2 -0.06 -0.02 0.02 -0.04 2.99 2.89 3ifbA6 LYS 92 HE3 -0.07 -0.03 -0.03 -0.04 2.99 2.82 3ifbA6 PHE 93 H -0.01 0.27 0.17 -0.55 8.34 8.22 3ifbA6 PHE 93 HA -0.26 0.30 1.14 -0.75 4.62 5.04 3ifbA6 PHE 93 HB2 -0.22 -0.05 -0.15 -0.04 3.15 2.68 3ifbA6 PHE 93 HB3 -0.22 0.04 -0.28 -0.04 3.06 2.56 3ifbA6 PHE 93 HD2 -0.38 -0.10 -0.34 -0.04 7.28 6.42 3ifbA6 PHE 93 HE2 -0.61 0.07 -0.19 -0.04 7.38 6.62 3ifbA6 PHE 93 HZ 0.36 0.02 -0.23 -0.04 7.32 7.43 3ifbA6 LYS 94 H -0.03 0.53 0.34 -0.55 8.42 8.71 3ifbA6 LYS 94 HA 0.02 -0.02 0.64 -0.75 4.32 4.20 3ifbA6 LYS 94 HB2 -0.04 0.09 -0.06 -0.04 1.87 1.83 3ifbA6 LYS 94 HB3 -0.05 0.03 0.05 -0.04 1.79 1.77 3ifbA6 LYS 94 HG2 -0.01 -0.07 -0.27 -0.04 1.46 1.08 3ifbA6 LYS 94 HG3 -0.03 -0.02 -0.08 -0.04 1.46 1.29 3ifbA6 LYS 94 HD2 -0.02 0.14 -0.29 -0.04 1.69 1.47 3ifbA6 LYS 94 HD3 -0.02 -0.05 -0.08 -0.04 1.68 1.49 3ifbA6 LYS 94 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.84 3ifbA6 LYS 94 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 3ifbA6 ARG 95 H 0.04 0.72 0.31 -0.55 8.46 8.98 3ifbA6 ARG 95 HA 0.02 0.14 0.57 -0.75 4.34 4.32 3ifbA6 ARG 95 HB2 0.06 -0.05 0.27 -0.04 1.90 2.14 3ifbA6 ARG 95 HB3 0.03 -0.20 0.27 -0.04 1.80 1.85 3ifbA6 ARG 95 HG2 -0.00 0.01 0.02 -0.04 1.67 1.66 3ifbA6 ARG 95 HG3 0.09 0.14 0.03 -0.04 1.67 1.90 3ifbA6 ARG 95 HD2 -0.22 0.04 0.01 -0.04 3.22 3.01 3ifbA6 ARG 95 HD3 0.09 -0.00 0.07 -0.04 3.22 3.33 3ifbA6 THR 96 H 0.02 0.32 0.29 -0.55 8.28 8.37 3ifbA6 THR 96 HA 0.00 0.19 0.73 -0.75 4.39 4.56 3ifbA6 THR 96 HB -0.00 0.03 -0.06 -0.04 4.32 4.25 3ifbA6 THR 96 HG23 0.02 0.03 -0.05 -0.04 1.22 1.18 3ifbA6 ASP 97 H 0.02 -0.17 -0.01 -0.55 8.40 7.69 3ifbA6 ASP 97 HA 0.01 0.23 0.77 -0.75 4.63 4.88 3ifbA6 ASP 97 HB2 0.02 0.06 -0.01 -0.04 2.71 2.73 3ifbA6 ASP 97 HB3 0.02 -0.12 0.20 -0.04 2.70 2.76 3ifbA6 ASN 98 H 0.03 0.04 0.15 -0.55 8.53 8.20 3ifbA6 ASN 98 HA 0.02 0.15 0.59 -0.75 4.76 4.76 3ifbA6 ASN 98 HB2 0.06 -0.15 0.11 -0.04 2.88 2.86 3ifbA6 ASN 98 HB3 0.03 0.09 -0.33 -0.04 2.79 2.53 3ifbA6 ASN 98 HD21 0.08 -0.08 0.08 -0.04 7.03 7.07 3ifbA6 ASN 98 HD22 0.10 0.12 0.01 -0.04 7.74 7.93 3ifbA6 GLY 99 H 0.02 -0.19 -0.22 -0.55 8.43 7.49 3ifbA6 GLY 99 HA2 -0.00 0.17 0.29 -0.51 4.01 3.97 3ifbA6 GLY 99 HA3 -0.00 0.20 0.71 -0.51 4.01 4.41 3ifbA6 ASN 100 H 0.02 0.14 0.21 -0.55 8.53 8.35 3ifbA6 ASN 100 HA -0.02 0.08 0.40 -0.75 4.76 4.47 3ifbA6 ASN 100 HB2 -0.08 0.00 0.08 -0.04 2.88 2.84 3ifbA6 ASN 100 HB3 -0.05 0.18 0.16 -0.04 2.79 3.05 3ifbA6 ASN 100 HD21 0.17 -0.06 -0.08 -0.04 7.03 7.01 3ifbA6 ASN 100 HD22 0.28 0.05 -0.06 -0.04 7.74 7.97 3ifbA6 GLU 101 H -0.04 0.13 0.18 -0.55 8.60 8.33 3ifbA6 GLU 101 HA 0.00 0.04 0.48 -0.75 4.29 4.06 3ifbA6 GLU 101 HB2 -0.04 -0.08 0.07 -0.04 2.09 2.00 3ifbA6 GLU 101 HB3 -0.03 0.17 0.06 -0.04 1.99 2.15 3ifbA6 GLU 101 HG2 -0.03 0.06 0.11 -0.04 2.34 2.43 3ifbA6 GLU 101 HG3 -0.04 -0.06 0.11 -0.04 2.34 2.31 3ifbA6 LEU 102 H 0.00 0.85 0.43 -0.55 8.37 9.10 3ifbA6 LEU 102 HA 0.11 0.18 0.59 -0.75 4.35 4.47 3ifbA6 LEU 102 HB2 -0.03 0.02 -0.04 -0.04 1.64 1.55 3ifbA6 LEU 102 HB3 -0.08 -0.10 -0.04 -0.04 1.64 1.38 3ifbA6 LEU 102 HG -0.41 -0.04 -0.31 -0.04 1.64 0.84 3ifbA6 LEU 102 HD13 0.11 0.04 -0.08 -0.04 0.93 0.96 3ifbA6 LEU 102 HD23 -0.65 -0.00 -0.17 -0.04 0.89 0.03 3ifbA6 ASN 103 H -0.03 0.52 0.30 -0.55 8.53 8.77 3ifbA6 ASN 103 HA -0.16 0.07 0.97 -0.75 4.76 4.89 3ifbA6 ASN 103 HB2 -0.03 -0.01 0.17 -0.04 2.88 2.97 3ifbA6 ASN 103 HB3 -0.06 0.08 0.09 -0.04 2.79 2.86 3ifbA6 ASN 103 HD21 -0.04 -0.15 -0.49 -0.04 7.03 6.32 3ifbA6 ASN 103 HD22 -0.05 -0.00 -0.08 -0.04 7.74 7.57 3ifbA6 THR 104 H -0.38 0.23 -0.06 -0.55 8.28 7.53 3ifbA6 THR 104 HA -0.30 0.17 0.87 -0.75 4.39 4.38 3ifbA6 THR 104 HB -0.48 0.05 -0.11 -0.04 4.32 3.75 3ifbA6 THR 104 HG23 -1.71 -0.02 -0.24 -0.04 1.22 -0.79 3ifbA6 VAL 105 H 0.31 0.22 0.19 -0.55 8.24 8.41 3ifbA6 VAL 105 HA 0.46 0.10 0.62 -0.75 4.13 4.56 3ifbA6 VAL 105 HB 0.12 -0.02 0.12 -0.04 2.12 2.30 3ifbA6 VAL 105 HG13 0.07 0.02 -0.17 -0.04 0.97 0.85 3ifbA6 VAL 105 HG23 0.09 0.05 0.02 -0.04 0.95 1.07 3ifbA6 ARG 106 H 0.11 0.56 0.20 -0.55 8.46 8.77 3ifbA6 ARG 106 HA -0.12 0.25 0.65 -0.75 4.34 4.36 3ifbA6 ARG 106 HB2 -0.82 -0.07 -0.06 -0.04 1.90 0.90 3ifbA6 ARG 106 HB3 -0.37 0.04 -0.07 -0.04 1.80 1.36 3ifbA6 ARG 106 HG2 -0.16 0.05 -0.04 -0.04 1.67 1.48 3ifbA6 ARG 106 HG3 -0.16 -0.06 -0.53 -0.04 1.67 0.88 3ifbA6 ARG 106 HD2 -0.20 -0.00 -0.20 -0.04 3.22 2.77 3ifbA6 ARG 106 HD3 -1.69 -0.03 -0.21 -0.04 3.22 1.25 3ifbA6 GLU 107 H -0.20 0.53 0.22 -0.55 8.60 8.62 3ifbA6 GLU 107 HA 0.02 0.04 0.47 -0.75 4.29 4.07 3ifbA6 GLU 107 HB2 0.03 -0.08 0.32 -0.04 2.09 2.32 3ifbA6 GLU 107 HB3 -0.02 -0.09 -0.36 -0.04 1.99 1.48 3ifbA6 GLU 107 HG2 0.06 0.17 0.08 -0.04 2.34 2.60 3ifbA6 GLU 107 HG3 0.03 -0.01 -0.03 -0.04 2.34 2.29 3ifbA6 ILE 108 H -0.05 0.22 0.16 -0.55 8.25 8.03 3ifbA6 ILE 108 HA -0.43 0.04 0.67 -0.75 4.18 3.71 3ifbA6 ILE 108 HB -1.02 -0.05 0.12 -0.04 1.89 0.89 3ifbA6 ILE 108 HG12 -0.19 -0.07 -0.11 -0.04 1.49 1.08 3ifbA6 ILE 108 HG13 -0.17 -0.15 -0.03 -0.04 1.21 0.82 3ifbA6 ILE 108 HG23 -0.74 0.03 -0.01 -0.04 0.93 0.16 3ifbA6 ILE 108 HD13 -0.16 0.02 -0.39 -0.04 0.88 0.31 3ifbA6 ILE 109 H -0.27 0.64 0.47 -0.55 8.25 8.54 3ifbA6 ILE 109 HA -0.08 0.13 0.92 -0.75 4.18 4.40 3ifbA6 ILE 109 HB -0.08 -0.01 -0.03 -0.04 1.89 1.74 3ifbA6 ILE 109 HG12 -0.03 0.01 0.00 -0.04 1.49 1.43 3ifbA6 ILE 109 HG13 -0.03 -0.01 -0.04 -0.04 1.21 1.09 3ifbA6 ILE 109 HG23 -0.11 -0.05 -0.11 -0.04 0.93 0.61 3ifbA6 ILE 109 HD13 -0.03 -0.03 -0.21 -0.04 0.88 0.57 3ifbA6 GLY 110 H -0.04 0.16 0.10 -0.55 8.43 8.10 3ifbA6 GLY 110 HA2 -0.01 0.05 0.36 -0.51 4.01 3.90 3ifbA6 GLY 110 HA3 -0.01 -0.02 0.43 -0.51 4.01 3.90 3ifbA6 ASP 111 H 0.03 0.09 0.25 -0.55 8.40 8.22 3ifbA6 ASP 111 HA 0.15 0.14 0.73 -0.75 4.63 4.89 3ifbA6 ASP 111 HB2 0.10 -0.01 0.21 -0.04 2.71 2.96 3ifbA6 ASP 111 HB3 0.05 -0.01 0.08 -0.04 2.70 2.78 3ifbA6 GLU 112 H -0.03 0.81 0.12 -0.55 8.60 8.95 3ifbA6 GLU 112 HA 0.04 0.07 0.90 -0.75 4.29 4.55 3ifbA6 GLU 112 HB2 -0.04 -0.04 0.10 -0.04 2.09 2.07 3ifbA6 GLU 112 HB3 -0.10 0.05 0.06 -0.04 1.99 1.96 3ifbA6 GLU 112 HG2 0.02 -0.06 0.02 -0.04 2.34 2.28 3ifbA6 GLU 112 HG3 0.10 0.16 0.29 -0.04 2.34 2.85 3ifbA6 LEU 113 H -0.66 0.54 0.25 -0.55 8.37 7.95 3ifbA6 LEU 113 HA -0.63 0.10 1.08 -0.75 4.35 4.15 3ifbA6 LEU 113 HB2 -2.30 -0.02 -0.13 -0.04 1.64 -0.85 3ifbA6 LEU 113 HB3 -1.74 -0.07 -0.01 -0.04 1.64 -0.22 3ifbA6 LEU 113 HG -0.60 0.13 -0.07 -0.04 1.64 1.06 3ifbA6 LEU 113 HD13 -0.60 -0.02 -0.17 -0.04 0.93 0.10 3ifbA6 LEU 113 HD23 -0.95 -0.03 -0.32 -0.04 0.89 -0.45 3ifbA6 VAL 114 H -0.26 0.61 0.35 -0.55 8.24 8.38 3ifbA6 VAL 114 HA -0.07 0.21 0.99 -0.75 4.13 4.51 3ifbA6 VAL 114 HB -0.09 -0.01 0.05 -0.04 2.12 2.03 3ifbA6 VAL 114 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.65 3ifbA6 VAL 114 HG23 -0.03 0.01 0.03 -0.04 0.95 0.92 3ifbA6 GLN 115 H 0.00 0.50 0.31 -0.55 8.47 8.74 3ifbA6 GLN 115 HA -0.01 0.21 0.51 -0.75 4.36 4.32 3ifbA6 GLN 115 HB2 0.03 -0.01 -0.19 -0.04 2.15 1.94 3ifbA6 GLN 115 HB3 0.01 -0.12 -0.01 -0.04 2.02 1.86 3ifbA6 GLN 115 HG2 -0.24 -0.06 -0.10 -0.04 2.40 1.96 3ifbA6 GLN 115 HG3 0.09 0.26 0.14 -0.04 2.39 2.84 3ifbA6 GLN 115 HE21 -0.14 0.00 -0.17 -0.04 6.97 6.63 3ifbA6 GLN 115 HE22 -0.06 -0.02 -0.14 -0.04 7.69 7.43 3ifbA6 THR 116 H 0.17 0.37 0.10 -0.55 8.28 8.38 3ifbA6 THR 116 HA 0.03 0.17 1.02 -0.75 4.39 4.86 3ifbA6 THR 116 HB 0.04 0.13 0.08 -0.04 4.32 4.53 3ifbA6 THR 116 HG23 0.02 0.01 -0.21 -0.04 1.22 1.00 3ifbA6 TYR 117 H 0.02 0.22 0.03 -0.55 8.29 8.01 3ifbA6 TYR 117 HA -0.05 0.24 1.01 -0.75 4.56 5.01 3ifbA6 TYR 117 HB2 -0.57 -0.02 0.00 -0.04 3.06 2.43 3ifbA6 TYR 117 HB3 -0.02 -0.01 0.00 -0.04 2.98 2.91 3ifbA6 TYR 117 HD2 -0.05 -0.05 -0.30 -0.04 7.15 6.71 3ifbA6 TYR 117 HE2 -0.10 0.06 -0.14 -0.04 6.85 6.63 3ifbA6 VAL 118 H 0.14 0.26 0.24 -0.55 8.24 8.33 3ifbA6 VAL 118 HA 0.22 0.21 1.01 -0.75 4.13 4.82 3ifbA6 VAL 118 HB 0.04 0.13 0.20 -0.04 2.12 2.44 3ifbA6 VAL 118 HG13 0.03 -0.03 -0.14 -0.04 0.97 0.79 3ifbA6 VAL 118 HG23 0.06 0.00 -0.22 -0.04 0.95 0.75 3ifbA6 TYR 119 H 0.28 0.65 0.26 -0.55 8.29 8.94 3ifbA6 TYR 119 HA -0.07 0.21 0.96 -0.75 4.56 4.90 3ifbA6 TYR 119 HB2 -0.53 -0.04 -0.05 -0.04 3.06 2.40 3ifbA6 TYR 119 HB3 -0.56 -0.02 0.20 -0.04 2.98 2.56 3ifbA6 TYR 119 HD2 -0.30 -0.00 0.06 -0.04 7.15 6.87 3ifbA6 TYR 119 HE2 -0.14 0.07 -0.24 -0.04 6.85 6.50 3ifbA6 GLU 120 H -0.25 0.23 0.07 -0.55 8.60 8.11 3ifbA6 GLU 120 HA -0.26 0.02 0.34 -0.75 4.29 3.63 3ifbA6 GLU 120 HB2 -1.31 0.07 -0.48 -0.04 2.09 0.33 3ifbA6 GLU 120 HB3 -0.46 0.03 0.09 -0.04 1.99 1.61 3ifbA6 GLU 120 HG2 -0.65 0.08 0.02 -0.04 2.34 1.75 3ifbA6 GLU 120 HG3 -0.75 0.03 -0.08 -0.04 2.34 1.50 3ifbA6 GLY 121 H -0.10 -0.06 -0.79 -0.55 8.43 6.94 3ifbA6 GLY 121 HA2 -0.07 0.08 0.74 -0.51 4.01 4.26 3ifbA6 GLY 121 HA3 -0.09 0.07 -0.03 -0.51 4.01 3.46 3ifbA6 VAL 122 H 0.03 0.40 0.15 -0.55 8.24 8.26 3ifbA6 VAL 122 HA 0.07 0.18 0.66 -0.75 4.13 4.28 3ifbA6 VAL 122 HB 0.16 0.03 0.05 -0.04 2.12 2.31 3ifbA6 VAL 122 HG13 0.17 -0.02 -0.18 -0.04 0.97 0.89 3ifbA6 VAL 122 HG23 0.04 0.02 -0.25 -0.04 0.95 0.72 3ifbA6 GLU 123 H 0.08 0.19 0.16 -0.55 8.60 8.49 3ifbA6 GLU 123 HA 0.12 0.17 0.96 -0.75 4.29 4.79 3ifbA6 GLU 123 HB2 0.04 -0.04 0.18 -0.04 2.09 2.23 3ifbA6 GLU 123 HB3 0.04 0.09 0.04 -0.04 1.99 2.13 3ifbA6 GLU 123 HG2 0.05 0.02 -0.11 -0.04 2.34 2.26 3ifbA6 GLU 123 HG3 0.04 -0.03 -0.06 -0.04 2.34 2.25 3ifbA6 ALA 124 H 0.03 0.58 0.28 -0.55 8.40 8.75 3ifbA6 ALA 124 HA -0.02 0.20 0.77 -0.75 4.34 4.53 3ifbA6 ALA 124 HB3 -0.56 -0.03 0.05 -0.04 1.41 0.83 3ifbA6 LYS 125 H -0.01 0.37 0.31 -0.55 8.42 8.53 3ifbA6 LYS 125 HA -0.05 0.03 0.39 -0.75 4.32 3.94 3ifbA6 LYS 125 HB2 -0.01 0.17 0.38 -0.04 1.87 2.37 3ifbA6 LYS 125 HB3 0.00 0.08 0.19 -0.04 1.79 2.02 3ifbA6 LYS 125 HG2 -0.01 -0.07 -0.12 -0.04 1.46 1.21 3ifbA6 LYS 125 HG3 -0.02 -0.00 -0.17 -0.04 1.46 1.23 3ifbA6 LYS 125 HD2 0.00 0.02 -0.07 -0.04 1.69 1.59 3ifbA6 LYS 125 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.52 3ifbA6 LYS 125 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.88 3ifbA6 LYS 125 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 3ifbA6 ARG 126 H -0.02 0.67 0.45 -0.55 8.46 9.00 3ifbA6 ARG 126 HA -0.14 0.15 1.00 -0.75 4.34 4.60 3ifbA6 ARG 126 HB2 0.11 -0.06 0.00 -0.04 1.90 1.92 3ifbA6 ARG 126 HB3 -0.23 0.06 -0.10 -0.04 1.80 1.48 3ifbA6 ARG 126 HG2 -0.31 0.02 -0.08 -0.04 1.67 1.25 3ifbA6 ARG 126 HG3 -0.42 0.07 0.08 -0.04 1.67 1.36 3ifbA6 ARG 126 HD2 -0.59 0.02 -0.09 -0.04 3.22 2.52 3ifbA6 ARG 126 HD3 -0.27 0.04 -0.15 -0.04 3.22 2.79 3ifbA6 ILE 127 H -0.15 0.58 0.34 -0.55 8.25 8.47 3ifbA6 ILE 127 HA 0.00 0.21 1.05 -0.75 4.18 4.68 3ifbA6 ILE 127 HB -0.06 -0.09 0.19 -0.04 1.89 1.89 3ifbA6 ILE 127 HG12 -0.03 0.03 -0.07 -0.04 1.49 1.38 3ifbA6 ILE 127 HG13 -0.04 0.03 -0.50 -0.04 1.21 0.66 3ifbA6 ILE 127 HG23 -0.02 0.03 -0.00 -0.04 0.93 0.89 3ifbA6 ILE 127 HD13 -0.06 0.02 -0.12 -0.04 0.88 0.67 3ifbA6 PHE 128 H 0.08 0.63 0.37 -0.55 8.34 8.87 3ifbA6 PHE 128 HA -0.01 0.20 0.88 -0.75 4.62 4.93 3ifbA6 PHE 128 HB2 -0.36 0.17 0.11 -0.04 3.15 3.03 3ifbA6 PHE 128 HB3 -0.09 -0.09 -0.12 -0.04 3.06 2.72 3ifbA6 PHE 128 HD2 -0.03 -0.06 -0.36 -0.04 7.28 6.79 3ifbA6 PHE 128 HE2 -0.07 -0.09 -0.36 -0.04 7.38 6.82 3ifbA6 PHE 128 HZ -0.08 -0.01 -0.28 -0.04 7.32 6.90 3ifbA6 LYS 129 H 0.30 0.82 0.46 -0.55 8.42 9.44 3ifbA6 LYS 129 HA 0.56 0.07 0.92 -0.75 4.32 5.12 3ifbA6 LYS 129 HB2 0.14 0.18 0.03 -0.04 1.87 2.19 3ifbA6 LYS 129 HB3 0.18 -0.00 0.18 -0.04 1.79 2.10 3ifbA6 LYS 129 HG2 0.08 -0.16 -0.48 -0.04 1.46 0.86 3ifbA6 LYS 129 HG3 0.07 0.09 -0.01 -0.04 1.46 1.57 3ifbA6 LYS 129 HD2 0.05 -0.00 -0.04 -0.04 1.69 1.66 3ifbA6 LYS 129 HD3 0.02 -0.05 -0.07 -0.04 1.68 1.54 3ifbA6 LYS 129 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 3ifbA6 LYS 129 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 3ifbA6 LYS 130 H 0.30 0.17 0.21 -0.55 8.42 8.55 3ifbA6 LYS 130 HA -0.27 0.04 0.42 -0.75 4.32 3.76 3ifbA6 LYS 130 HB2 -0.22 -0.07 0.16 -0.04 1.87 1.69 3ifbA6 LYS 130 HB3 -0.26 0.04 0.18 -0.04 1.79 1.70 3ifbA6 LYS 130 HG2 -0.04 0.06 -0.24 -0.04 1.46 1.20 3ifbA6 LYS 130 HG3 -0.06 0.01 0.02 -0.04 1.46 1.39 3ifbA6 LYS 130 HD2 0.09 0.07 0.14 -0.04 1.69 1.94 3ifbA6 LYS 130 HD3 0.07 -0.07 0.01 -0.04 1.68 1.64 3ifbA6 LYS 130 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 3ifbA6 LYS 130 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 3ifbA6 ASP 131 H -0.12 0.10 0.16 -0.55 8.40 7.99 3ifbA6 ASP 131 HA 0.00 0.21 0.54 -0.75 4.63 4.63 3ifbA6 ASP 131 HB2 -0.01 -0.03 0.03 -0.04 2.71 2.66 3ifbA6 ASP 131 HB3 -0.01 0.19 -0.08 -0.04 2.70 2.76