============================================================================= 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 8.254 6.304 6.928 -99.200 -91.000 TRP 6 1.040 10.584 12.952 3.788 -99.200 -91.000 TRP6 6 1.020 8.991 14.552 4.327 -99.200 -91.000 TYR 14 0.840 21.693 16.087 13.917 -99.200 -91.000 PHE 17 1.000 21.505 12.135 17.263 -99.200 -91.000 HIS 33 0.900 27.076 18.482 15.376 -99.200 -91.000 PHE 47 1.000 12.375 2.001 4.546 -99.200 -91.000 PHE 55 1.000 28.658 16.231 7.329 -99.200 -91.000 PHE 62 1.000 18.667 1.079 6.266 -99.200 -91.000 PHE 68 1.000 23.300 0.540 7.005 -99.200 -91.000 TYR 70 0.840 26.881 5.201 8.412 -99.200 -91.000 TRP 82 1.040 19.527 3.039 11.105 -99.200 -91.000 TRP6 82 1.020 19.279 5.352 10.642 -99.200 -91.000 PHE 93 1.000 19.441 0.778 20.531 -99.200 -91.000 TYR 117 0.840 18.541 11.987 14.612 -99.200 -91.000 TYR 119 0.840 21.864 10.472 22.549 -99.200 -91.000 PHE 128 1.000 9.838 19.313 5.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aelA5 ALA 1 HA -0.03 -0.07 0.16 -0.75 4.34 3.64 1aelA5 ALA 1 HB3 -0.38 -0.01 0.07 -0.04 1.41 1.05 1aelA5 PHE 2 H -1.06 0.11 -0.02 -0.55 8.34 6.83 1aelA5 PHE 2 HA 0.47 0.07 0.53 -0.75 4.62 4.94 1aelA5 PHE 2 HB2 0.05 -0.02 -0.08 -0.04 3.15 3.05 1aelA5 PHE 2 HB3 0.05 -0.01 -0.06 -0.04 3.06 3.00 1aelA5 PHE 2 HD2 -0.11 -0.01 -0.17 -0.04 7.28 6.95 1aelA5 PHE 2 HE2 -0.03 -0.01 -0.10 -0.04 7.38 7.20 1aelA5 PHE 2 HZ -0.01 -0.11 -0.18 -0.04 7.32 6.98 1aelA5 ASP 3 H 0.37 0.39 0.26 -0.55 8.40 8.87 1aelA5 ASP 3 HA 0.10 0.06 0.62 -0.75 4.63 4.65 1aelA5 ASP 3 HB2 -0.01 -0.06 0.09 -0.04 2.71 2.69 1aelA5 ASP 3 HB3 0.04 0.03 -0.14 -0.04 2.70 2.59 1aelA5 GLY 4 H -0.05 0.11 0.27 -0.55 8.43 8.20 1aelA5 GLY 4 HA2 -0.20 -0.03 0.42 -0.51 4.01 3.69 1aelA5 GLY 4 HA3 -0.42 0.17 0.83 -0.51 4.01 4.08 1aelA5 THR 5 H -0.40 0.11 0.26 -0.55 8.28 7.70 1aelA5 THR 5 HA -0.08 0.00 0.64 -0.75 4.39 4.19 1aelA5 THR 5 HB -0.08 0.05 0.22 -0.04 4.32 4.47 1aelA5 THR 5 HG23 -0.11 0.12 0.07 -0.04 1.22 1.25 1aelA5 TRP 6 H 0.11 0.31 0.32 -0.55 7.97 8.16 1aelA5 TRP 6 HA -0.02 0.02 0.62 -0.75 4.62 4.49 1aelA5 TRP 6 HB2 0.01 0.06 -0.15 -0.04 3.23 3.11 1aelA5 TRP 6 HB3 0.06 -0.01 -0.02 -0.04 3.23 3.22 1aelA5 TRP 6 HD1 0.01 0.26 -0.42 -0.04 7.22 7.03 1aelA5 TRP 6 HE1 0.06 -0.14 -0.02 -0.04 10.20 10.06 1aelA5 TRP 6 HE3 -0.33 -0.35 0.22 -0.04 7.59 7.08 1aelA5 TRP 6 HZ2 -0.03 0.11 0.03 -0.04 7.44 7.51 1aelA5 TRP 6 HZ3 -1.09 -0.12 0.12 -0.04 7.13 6.01 1aelA5 TRP 6 HH2 -0.11 -0.14 0.06 -0.04 7.19 6.96 1aelA5 LYS 7 H 0.49 0.14 0.31 -0.55 8.42 8.81 1aelA5 LYS 7 HA 0.19 0.16 1.18 -0.75 4.32 5.09 1aelA5 LYS 7 HB2 0.19 0.05 0.19 -0.04 1.87 2.25 1aelA5 LYS 7 HB3 0.13 0.26 -0.13 -0.04 1.79 2.00 1aelA5 LYS 7 HG2 0.16 0.25 -0.56 -0.04 1.46 1.26 1aelA5 LYS 7 HG3 0.25 -0.39 -0.87 -0.04 1.46 0.41 1aelA5 LYS 7 HD2 0.10 0.16 -0.98 -0.04 1.69 0.93 1aelA5 LYS 7 HD3 0.13 0.37 -0.36 -0.04 1.68 1.78 1aelA5 LYS 7 HE2 0.08 -0.15 -0.25 -0.04 2.99 2.62 1aelA5 LYS 7 HE3 0.06 0.09 -0.17 -0.04 2.99 2.92 1aelA5 VAL 8 H 0.12 0.25 -0.06 -0.55 8.24 8.01 1aelA5 VAL 8 HA 0.09 0.00 0.18 -0.75 4.13 3.65 1aelA5 VAL 8 HB 0.17 -0.05 -0.02 -0.04 2.12 2.18 1aelA5 VAL 8 HG13 0.21 0.12 -0.04 -0.04 0.97 1.22 1aelA5 VAL 8 HG23 0.16 -0.03 -0.10 -0.04 0.95 0.94 1aelA5 ASP 9 H 0.07 -0.15 -0.19 -0.55 8.40 7.58 1aelA5 ASP 9 HA 0.03 -0.01 0.29 -0.75 4.63 4.18 1aelA5 ASP 9 HB2 -0.06 0.11 -0.50 -0.04 2.71 2.22 1aelA5 ASP 9 HB3 -0.09 0.02 -0.10 -0.04 2.70 2.49 1aelA5 ARG 10 H -0.02 0.34 -0.36 -0.55 8.46 7.87 1aelA5 ARG 10 HA -0.01 0.24 0.91 -0.75 4.34 4.73 1aelA5 ARG 10 HB2 -0.01 -0.06 -0.07 -0.04 1.90 1.72 1aelA5 ARG 10 HB3 -0.02 0.06 -0.02 -0.04 1.80 1.78 1aelA5 ARG 10 HG2 -0.08 0.02 -0.29 -0.04 1.67 1.28 1aelA5 ARG 10 HG3 -0.07 0.08 -0.17 -0.04 1.67 1.47 1aelA5 ARG 10 HD2 -0.05 0.03 -0.40 -0.04 3.22 2.76 1aelA5 ARG 10 HD3 -0.13 0.04 -0.17 -0.04 3.22 2.92 1aelA5 ASN 11 H 0.02 0.17 0.02 -0.55 8.53 8.20 1aelA5 ASN 11 HA 0.17 0.18 0.67 -0.75 4.76 5.02 1aelA5 ASN 11 HB2 0.06 -0.16 0.04 -0.04 2.88 2.79 1aelA5 ASN 11 HB3 0.12 0.13 -0.08 -0.04 2.79 2.93 1aelA5 ASN 11 HD21 -0.50 0.14 -0.08 -0.04 7.03 6.56 1aelA5 ASN 11 HD22 -0.17 0.06 -0.23 -0.04 7.74 7.36 1aelA5 GLU 12 H 0.09 0.90 0.33 -0.55 8.60 9.37 1aelA5 GLU 12 HA 0.08 0.10 0.88 -0.75 4.29 4.60 1aelA5 GLU 12 HB2 0.03 -0.01 0.13 -0.04 2.09 2.20 1aelA5 GLU 12 HB3 0.02 0.01 0.10 -0.04 1.99 2.08 1aelA5 GLU 12 HG2 -0.00 -0.01 -0.08 -0.04 2.34 2.21 1aelA5 GLU 12 HG3 0.01 -0.15 0.02 -0.04 2.34 2.19 1aelA5 ASN 13 H 0.08 0.19 0.22 -0.55 8.53 8.48 1aelA5 ASN 13 HA 0.09 0.03 0.34 -0.75 4.76 4.47 1aelA5 ASN 13 HB2 0.04 0.13 -0.23 -0.04 2.88 2.77 1aelA5 ASN 13 HB3 0.08 0.06 0.04 -0.04 2.79 2.93 1aelA5 ASN 13 HD21 0.00 0.53 0.09 -0.04 7.03 7.61 1aelA5 ASN 13 HD22 0.00 -0.05 0.03 -0.04 7.74 7.68 1aelA5 TYR 14 H 0.23 0.12 -0.82 -0.55 8.29 7.27 1aelA5 TYR 14 HA 0.09 0.14 0.37 -0.75 4.56 4.40 1aelA5 TYR 14 HB2 0.06 0.02 -0.27 -0.04 3.06 2.83 1aelA5 TYR 14 HB3 0.11 0.07 -0.02 -0.04 2.98 3.10 1aelA5 TYR 14 HD2 0.12 -0.09 -0.12 -0.04 7.15 7.02 1aelA5 TYR 14 HE2 0.23 -0.06 -0.07 -0.04 6.85 6.91 1aelA5 GLU 15 H 0.20 0.15 0.01 -0.55 8.60 8.42 1aelA5 GLU 15 HA -0.38 0.15 0.39 -0.75 4.29 3.70 1aelA5 GLU 15 HB2 0.25 0.17 0.13 -0.04 2.09 2.59 1aelA5 GLU 15 HB3 0.12 -0.09 0.12 -0.04 1.99 2.09 1aelA5 GLU 15 HG2 0.09 -0.03 -0.11 -0.04 2.34 2.25 1aelA5 GLU 15 HG3 0.17 0.10 -0.02 -0.04 2.34 2.55 1aelA5 LYS 16 H 0.09 0.08 -0.29 -0.55 8.42 7.75 1aelA5 LYS 16 HA 0.02 0.08 0.44 -0.75 4.32 4.11 1aelA5 LYS 16 HB2 0.07 -0.03 0.02 -0.04 1.87 1.89 1aelA5 LYS 16 HB3 0.11 0.11 -0.06 -0.04 1.79 1.91 1aelA5 LYS 16 HG2 0.07 -0.00 0.04 -0.04 1.46 1.53 1aelA5 LYS 16 HG3 0.04 -0.00 0.01 -0.04 1.46 1.47 1aelA5 LYS 16 HD2 0.06 -0.00 -0.02 -0.04 1.69 1.68 1aelA5 LYS 16 HD3 0.05 0.04 -0.03 -0.04 1.68 1.71 1aelA5 LYS 16 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1aelA5 LYS 16 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1aelA5 PHE 17 H 0.18 0.06 -0.54 -0.55 8.34 7.49 1aelA5 PHE 17 HA -0.02 0.08 0.40 -0.75 4.62 4.33 1aelA5 PHE 17 HB2 0.05 0.19 0.17 -0.04 3.15 3.52 1aelA5 PHE 17 HB3 -0.12 -0.10 0.44 -0.04 3.06 3.23 1aelA5 PHE 17 HD2 -0.42 0.11 0.12 -0.04 7.28 7.05 1aelA5 PHE 17 HE2 -0.80 -0.07 0.05 -0.04 7.38 6.51 1aelA5 PHE 17 HZ -1.19 -0.07 0.05 -0.04 7.32 6.07 1aelA5 MET 18 H -0.27 0.44 -0.11 -0.55 8.47 7.97 1aelA5 MET 18 HA -0.85 0.03 0.53 -0.75 4.52 3.48 1aelA5 MET 18 HB2 -0.33 0.15 0.16 -0.04 2.15 2.09 1aelA5 MET 18 HB3 -0.24 -0.01 -0.10 -0.04 2.03 1.65 1aelA5 MET 18 HG2 -0.36 -0.03 0.06 -0.04 2.63 2.26 1aelA5 MET 18 HG3 -0.24 0.01 0.03 -0.04 2.56 2.32 1aelA5 MET 18 HE3 0.21 0.00 -0.08 -0.04 2.10 2.19 1aelA5 GLU 19 H -0.23 0.31 -0.22 -0.55 8.60 7.91 1aelA5 GLU 19 HA -0.10 -0.09 0.38 -0.75 4.29 3.72 1aelA5 GLU 19 HB2 -0.07 0.15 0.28 -0.04 2.09 2.41 1aelA5 GLU 19 HB3 -0.05 0.12 0.03 -0.04 1.99 2.05 1aelA5 GLU 19 HG2 -0.01 0.03 -0.05 -0.04 2.34 2.27 1aelA5 GLU 19 HG3 -0.03 -0.19 0.02 -0.04 2.34 2.10 1aelA5 LYS 20 H -0.17 0.51 -0.26 -0.55 8.42 7.94 1aelA5 LYS 20 HA -0.02 0.05 0.32 -0.75 4.32 3.92 1aelA5 LYS 20 HB2 -0.01 0.09 0.05 -0.04 1.87 1.96 1aelA5 LYS 20 HB3 0.16 -0.00 0.08 -0.04 1.79 1.98 1aelA5 LYS 20 HG2 0.05 -0.02 0.10 -0.04 1.46 1.55 1aelA5 LYS 20 HG3 0.26 0.01 0.02 -0.04 1.46 1.71 1aelA5 LYS 20 HD2 0.09 0.02 0.02 -0.04 1.69 1.78 1aelA5 LYS 20 HD3 0.04 -0.05 0.01 -0.04 1.68 1.64 1aelA5 LYS 20 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 1aelA5 LYS 20 HE3 0.07 0.01 -0.02 -0.04 2.99 3.01 1aelA5 MET 21 H -0.30 0.39 -0.40 -0.55 8.47 7.61 1aelA5 MET 21 HA -0.11 0.12 0.65 -0.75 4.52 4.42 1aelA5 MET 21 HB2 -0.23 -0.01 0.08 -0.04 2.15 1.94 1aelA5 MET 21 HB3 -0.17 -0.18 0.20 -0.04 2.03 1.84 1aelA5 MET 21 HG2 -0.54 0.08 0.05 -0.04 2.63 2.19 1aelA5 MET 21 HG3 -0.54 0.09 0.19 -0.04 2.56 2.27 1aelA5 MET 21 HE3 -0.69 0.05 0.06 -0.04 2.10 1.48 1aelA5 GLY 22 H -0.12 0.24 -0.34 -0.55 8.43 7.66 1aelA5 GLY 22 HA2 -0.06 0.04 0.24 -0.51 4.01 3.72 1aelA5 GLY 22 HA3 -0.06 0.16 0.63 -0.51 4.01 4.23 1aelA5 ILE 23 H -0.12 0.17 0.20 -0.55 8.25 7.95 1aelA5 ILE 23 HA -0.06 0.16 0.53 -0.75 4.18 4.07 1aelA5 ILE 23 HB -0.14 -0.12 -0.58 -0.04 1.89 1.00 1aelA5 ILE 23 HG12 -0.22 -0.07 -0.09 -0.04 1.49 1.08 1aelA5 ILE 23 HG13 -0.09 0.00 -0.09 -0.04 1.21 0.99 1aelA5 ILE 23 HG23 0.00 0.04 -0.17 -0.04 0.93 0.76 1aelA5 ILE 23 HD13 -0.16 -0.04 -0.28 -0.04 0.88 0.36 1aelA5 ASN 24 H -0.05 0.09 0.12 -0.55 8.53 8.15 1aelA5 ASN 24 HA -0.01 0.04 0.33 -0.75 4.76 4.37 1aelA5 ASN 24 HB2 -0.01 0.29 -0.17 -0.04 2.88 2.95 1aelA5 ASN 24 HB3 -0.00 -0.22 0.19 -0.04 2.79 2.72 1aelA5 ASN 24 HD21 -0.01 -0.09 0.05 -0.04 7.03 6.94 1aelA5 ASN 24 HD22 -0.01 0.06 -0.01 -0.04 7.74 7.73 1aelA5 VAL 25 H 0.01 0.18 0.14 -0.55 8.24 8.02 1aelA5 VAL 25 HA 0.05 0.12 0.50 -0.75 4.13 4.05 1aelA5 VAL 25 HB 0.03 0.02 0.13 -0.04 2.12 2.26 1aelA5 VAL 25 HG13 0.03 0.01 -0.01 -0.04 0.97 0.95 1aelA5 VAL 25 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 1aelA5 VAL 26 H 0.01 0.16 -0.13 -0.55 8.24 7.72 1aelA5 VAL 26 HA -0.01 0.06 0.35 -0.75 4.13 3.78 1aelA5 VAL 26 HB -0.02 0.05 0.05 -0.04 2.12 2.16 1aelA5 VAL 26 HG13 -0.01 -0.00 0.04 -0.04 0.97 0.95 1aelA5 VAL 26 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 1aelA5 LYS 27 H 0.03 0.19 -0.49 -0.55 8.42 7.59 1aelA5 LYS 27 HA -0.05 0.13 0.50 -0.75 4.32 4.14 1aelA5 LYS 27 HB2 0.18 0.07 -0.05 -0.04 1.87 2.03 1aelA5 LYS 27 HB3 0.06 -0.01 -0.01 -0.04 1.79 1.80 1aelA5 LYS 27 HG2 0.00 0.01 -0.04 -0.04 1.46 1.40 1aelA5 LYS 27 HG3 0.03 0.00 -0.03 -0.04 1.46 1.42 1aelA5 LYS 27 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 1aelA5 LYS 27 HD3 -0.07 0.00 -0.07 -0.04 1.68 1.51 1aelA5 LYS 27 HE2 -0.03 0.05 -0.02 -0.04 2.99 2.95 1aelA5 LYS 27 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.91 1aelA5 ARG 28 H 0.07 0.13 -0.30 -0.55 8.46 7.80 1aelA5 ARG 28 HA 0.01 0.06 0.24 -0.75 4.34 3.90 1aelA5 ARG 28 HB2 0.12 -0.10 0.13 -0.04 1.90 2.01 1aelA5 ARG 28 HB3 0.04 0.13 0.06 -0.04 1.80 1.99 1aelA5 ARG 28 HG2 0.03 0.00 -0.15 -0.04 1.67 1.51 1aelA5 ARG 28 HG3 0.08 0.04 0.09 -0.04 1.67 1.84 1aelA5 ARG 28 HD2 0.08 -0.03 -0.01 -0.04 3.22 3.21 1aelA5 ARG 28 HD3 0.10 -0.05 -0.02 -0.04 3.22 3.22 1aelA5 LYS 29 H -0.03 0.24 -0.67 -0.55 8.42 7.41 1aelA5 LYS 29 HA -0.02 -0.04 0.28 -0.75 4.32 3.78 1aelA5 LYS 29 HB2 -0.05 0.11 -0.01 -0.04 1.87 1.88 1aelA5 LYS 29 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.72 1aelA5 LYS 29 HG2 -0.03 0.22 0.09 -0.04 1.46 1.71 1aelA5 LYS 29 HG3 -0.02 -0.06 0.03 -0.04 1.46 1.37 1aelA5 LYS 29 HD2 -0.01 -0.09 -0.09 -0.04 1.69 1.46 1aelA5 LYS 29 HD3 -0.01 0.10 -0.03 -0.04 1.68 1.70 1aelA5 LYS 29 HE2 -0.00 -0.08 -0.12 -0.04 2.99 2.75 1aelA5 LYS 29 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 1aelA5 LEU 30 H -0.12 0.40 -0.79 -0.55 8.37 7.31 1aelA5 LEU 30 HA -0.05 0.09 0.78 -0.75 4.35 4.42 1aelA5 LEU 30 HB2 -0.14 0.09 0.10 -0.04 1.64 1.65 1aelA5 LEU 30 HB3 -0.05 -0.01 0.09 -0.04 1.64 1.63 1aelA5 LEU 30 HG -0.07 -0.04 -0.20 -0.04 1.64 1.28 1aelA5 LEU 30 HD13 -0.09 -0.01 -0.00 -0.04 0.93 0.79 1aelA5 LEU 30 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 1aelA5 GLY 31 H -0.04 0.21 -0.21 -0.55 8.43 7.84 1aelA5 GLY 31 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 1aelA5 GLY 31 HA3 -0.02 -0.08 0.33 -0.51 4.01 3.73 1aelA5 ALA 32 H -0.02 0.05 0.06 -0.55 8.40 7.94 1aelA5 ALA 32 HA 0.01 -0.09 0.49 -0.75 4.34 4.00 1aelA5 ALA 32 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.41 1aelA5 HIS 33 H 0.08 -0.03 0.22 -0.55 8.41 8.14 1aelA5 HIS 33 HA 0.05 0.12 0.44 -0.75 4.63 4.48 1aelA5 HIS 33 HB2 -0.27 -0.13 0.11 -0.04 3.26 2.93 1aelA5 HIS 33 HB3 0.08 -0.03 -0.06 -0.04 3.20 3.15 1aelA5 HIS 33 HD2 0.12 -0.02 -0.08 -0.04 6.97 6.94 1aelA5 HIS 33 HE1 0.05 -0.07 -0.02 -0.04 7.75 7.66 1aelA5 ASP 34 H 0.22 0.20 0.19 -0.55 8.40 8.46 1aelA5 ASP 34 HA -0.15 0.08 0.35 -0.75 4.63 4.15 1aelA5 ASP 34 HB2 -0.04 -0.06 -0.07 -0.04 2.71 2.50 1aelA5 ASP 34 HB3 -0.63 0.00 0.09 -0.04 2.70 2.12 1aelA5 ASN 35 H -0.24 0.20 -0.06 -0.55 8.53 7.89 1aelA5 ASN 35 HA -0.01 0.13 0.47 -0.75 4.76 4.60 1aelA5 ASN 35 HB2 -0.03 0.03 -0.19 -0.04 2.88 2.64 1aelA5 ASN 35 HB3 -0.02 -0.02 0.09 -0.04 2.79 2.80 1aelA5 ASN 35 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.91 1aelA5 ASN 35 HD22 0.02 0.03 -0.04 -0.04 7.74 7.71 1aelA5 LEU 36 H 0.03 0.25 -0.03 -0.55 8.37 8.07 1aelA5 LEU 36 HA -0.02 0.40 0.19 -0.75 4.35 4.17 1aelA5 LEU 36 HB2 0.01 -0.16 -0.50 -0.04 1.64 0.94 1aelA5 LEU 36 HB3 -0.03 0.03 -0.17 -0.04 1.64 1.43 1aelA5 LEU 36 HG 0.11 -0.10 -0.71 -0.04 1.64 0.91 1aelA5 LEU 36 HD13 0.15 0.04 -0.16 -0.04 0.93 0.92 1aelA5 LEU 36 HD23 0.19 0.03 -0.10 -0.04 0.89 0.97 1aelA5 LYS 37 H 0.04 0.19 0.05 -0.55 8.42 8.15 1aelA5 LYS 37 HA 0.13 0.12 0.93 -0.75 4.32 4.75 1aelA5 LYS 37 HB2 0.05 0.13 0.13 -0.04 1.87 2.14 1aelA5 LYS 37 HB3 0.05 -0.09 0.28 -0.04 1.79 1.99 1aelA5 LYS 37 HG2 0.09 -0.10 0.22 -0.04 1.46 1.63 1aelA5 LYS 37 HG3 0.07 -0.01 -0.08 -0.04 1.46 1.39 1aelA5 LYS 37 HD2 0.02 -0.01 0.08 -0.04 1.69 1.74 1aelA5 LYS 37 HD3 -0.01 -0.03 0.08 -0.04 1.68 1.69 1aelA5 LYS 37 HE2 0.02 0.06 0.00 -0.04 2.99 3.04 1aelA5 LYS 37 HE3 0.02 -0.06 0.07 -0.04 2.99 2.99 1aelA5 LEU 38 H 0.17 0.24 0.05 -0.55 8.37 8.28 1aelA5 LEU 38 HA 0.12 0.01 0.17 -0.75 4.35 3.89 1aelA5 LEU 38 HB2 0.15 -0.07 -0.03 -0.04 1.64 1.66 1aelA5 LEU 38 HB3 0.17 0.35 -0.33 -0.04 1.64 1.78 1aelA5 LEU 38 HG 0.04 0.04 -0.06 -0.04 1.64 1.62 1aelA5 LEU 38 HD13 0.06 0.01 -0.07 -0.04 0.93 0.88 1aelA5 LEU 38 HD23 0.19 -0.01 -0.05 -0.04 0.89 0.97 1aelA5 THR 39 H 0.21 0.15 -0.51 -0.55 8.28 7.58 1aelA5 THR 39 HA 0.15 -0.30 0.36 -0.75 4.39 3.84 1aelA5 THR 39 HB 0.06 -0.10 0.20 -0.04 4.32 4.44 1aelA5 THR 39 HG23 -0.02 0.06 -0.11 -0.04 1.22 1.11 1aelA5 ILE 40 H 0.07 0.01 0.15 -0.55 8.25 7.92 1aelA5 ILE 40 HA 0.06 -0.05 0.30 -0.75 4.18 3.73 1aelA5 ILE 40 HB 0.44 0.05 -0.15 -0.04 1.89 2.19 1aelA5 ILE 40 HG12 -0.20 -0.05 -0.09 -0.04 1.49 1.11 1aelA5 ILE 40 HG13 0.04 0.09 -0.34 -0.04 1.21 0.96 1aelA5 ILE 40 HG23 0.09 -0.03 -0.46 -0.04 0.93 0.49 1aelA5 ILE 40 HD13 -0.06 -0.03 -0.07 -0.04 0.88 0.67 1aelA5 THR 41 H 0.09 0.18 -0.24 -0.55 8.28 7.76 1aelA5 THR 41 HA 0.08 0.03 0.77 -0.75 4.39 4.52 1aelA5 THR 41 HB 0.05 0.01 0.15 -0.04 4.32 4.48 1aelA5 THR 41 HG23 0.02 -0.01 0.08 -0.04 1.22 1.28 1aelA5 GLN 42 H 0.16 0.21 0.12 -0.55 8.47 8.41 1aelA5 GLN 42 HA 0.37 0.02 0.41 -0.75 4.36 4.40 1aelA5 GLN 42 HB2 0.15 0.04 0.14 -0.04 2.15 2.43 1aelA5 GLN 42 HB3 0.11 0.02 -0.14 -0.04 2.02 1.97 1aelA5 GLN 42 HG2 0.20 0.01 -0.01 -0.04 2.40 2.56 1aelA5 GLN 42 HG3 0.41 -0.05 0.03 -0.04 2.39 2.74 1aelA5 GLN 42 HE21 0.14 -0.03 -0.02 -0.04 6.97 7.02 1aelA5 GLN 42 HE22 0.20 -0.03 0.01 -0.04 7.69 7.84 1aelA5 GLU 43 H -0.01 0.32 0.28 -0.55 8.60 8.65 1aelA5 GLU 43 HA 0.00 0.23 0.93 -0.75 4.29 4.69 1aelA5 GLU 43 HB2 -0.06 0.00 -0.18 -0.04 2.09 1.81 1aelA5 GLU 43 HB3 -0.07 -0.04 -0.13 -0.04 1.99 1.70 1aelA5 GLU 43 HG2 0.00 0.10 -0.03 -0.04 2.34 2.37 1aelA5 GLU 43 HG3 -0.03 -0.06 -0.10 -0.04 2.34 2.11 1aelA5 GLY 44 H -0.11 0.21 0.00 -0.55 8.43 7.98 1aelA5 GLY 44 HA2 -0.03 0.02 0.31 -0.51 4.01 3.81 1aelA5 GLY 44 HA3 -0.04 0.14 0.56 -0.51 4.01 4.16 1aelA5 ASN 45 H -0.12 0.20 0.10 -0.55 8.53 8.17 1aelA5 ASN 45 HA -0.17 0.07 0.39 -0.75 4.76 4.30 1aelA5 ASN 45 HB2 -0.15 0.07 0.53 -0.04 2.88 3.29 1aelA5 ASN 45 HB3 -0.15 -0.03 0.08 -0.04 2.79 2.64 1aelA5 ASN 45 HD21 -0.06 0.04 0.06 -0.04 7.03 7.04 1aelA5 ASN 45 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.62 1aelA5 LYS 46 H -0.28 0.33 -0.12 -0.55 8.42 7.79 1aelA5 LYS 46 HA -0.86 0.22 0.33 -0.75 4.32 3.25 1aelA5 LYS 46 HB2 -0.26 -0.12 -0.33 -0.04 1.87 1.12 1aelA5 LYS 46 HB3 -0.21 0.07 -0.01 -0.04 1.79 1.60 1aelA5 LYS 46 HG2 -0.15 -0.06 -0.66 -0.04 1.46 0.55 1aelA5 LYS 46 HG3 -0.16 -0.02 -0.33 -0.04 1.46 0.91 1aelA5 LYS 46 HD2 -0.05 0.07 -0.20 -0.04 1.69 1.46 1aelA5 LYS 46 HD3 -0.08 -0.01 -0.17 -0.04 1.68 1.38 1aelA5 LYS 46 HE2 -0.08 -0.07 -0.17 -0.04 2.99 2.63 1aelA5 LYS 46 HE3 -0.04 0.07 -0.11 -0.04 2.99 2.86 1aelA5 PHE 47 H -0.43 0.11 0.08 -0.55 8.34 7.55 1aelA5 PHE 47 HA -0.07 0.16 0.77 -0.75 4.62 4.72 1aelA5 PHE 47 HB2 -0.14 0.00 -0.15 -0.04 3.15 2.82 1aelA5 PHE 47 HB3 -0.03 0.00 -0.43 -0.04 3.06 2.56 1aelA5 PHE 47 HD2 -0.24 -0.04 -0.02 -0.04 7.28 6.93 1aelA5 PHE 47 HE2 -0.16 0.09 0.02 -0.04 7.38 7.28 1aelA5 PHE 47 HZ -0.07 -0.10 -0.04 -0.04 7.32 7.07 1aelA5 THR 48 H 0.05 0.40 0.08 -0.55 8.28 8.26 1aelA5 THR 48 HA 0.02 0.14 0.64 -0.75 4.39 4.44 1aelA5 THR 48 HB 0.03 0.00 0.22 -0.04 4.32 4.53 1aelA5 THR 48 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.08 1aelA5 VAL 49 H 0.03 0.95 0.61 -0.55 8.24 9.28 1aelA5 VAL 49 HA 0.04 -0.11 0.83 -0.75 4.13 4.14 1aelA5 VAL 49 HB 0.02 0.21 0.02 -0.04 2.12 2.32 1aelA5 VAL 49 HG13 -0.08 -0.02 -0.09 -0.04 0.97 0.73 1aelA5 VAL 49 HG23 -0.00 -0.05 0.01 -0.04 0.95 0.86 1aelA5 LYS 50 H 0.05 0.12 0.06 -0.55 8.42 8.09 1aelA5 LYS 50 HA 0.03 0.13 0.69 -0.75 4.32 4.42 1aelA5 LYS 50 HB2 0.04 -0.05 0.07 -0.04 1.87 1.89 1aelA5 LYS 50 HB3 0.05 0.09 0.16 -0.04 1.79 2.05 1aelA5 LYS 50 HG2 0.03 -0.16 0.00 -0.04 1.46 1.29 1aelA5 LYS 50 HG3 0.02 0.13 -0.03 -0.04 1.46 1.54 1aelA5 LYS 50 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 1aelA5 LYS 50 HD3 0.02 -0.04 0.03 -0.04 1.68 1.64 1aelA5 LYS 50 HE2 0.01 0.05 -0.04 -0.04 2.99 2.97 1aelA5 LYS 50 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 1aelA5 GLU 51 H 0.05 0.07 0.05 -0.55 8.60 8.22 1aelA5 GLU 51 HA 0.07 0.01 -0.18 -0.75 4.29 3.45 1aelA5 GLU 51 HB2 0.08 0.24 0.32 -0.04 2.09 2.68 1aelA5 GLU 51 HB3 0.05 -0.01 -0.01 -0.04 1.99 1.98 1aelA5 GLU 51 HG2 0.07 -0.20 -0.06 -0.04 2.34 2.11 1aelA5 GLU 51 HG3 0.14 0.08 -0.01 -0.04 2.34 2.50 1aelA5 SER 52 H 0.03 0.14 0.07 -0.55 8.46 8.16 1aelA5 SER 52 HA 0.00 0.10 0.91 -0.75 4.49 4.75 1aelA5 SER 52 HB2 0.02 0.05 0.07 -0.04 3.95 4.05 1aelA5 SER 52 HB3 0.01 -0.02 0.34 -0.04 3.93 4.21 1aelA5 SER 53 H -0.06 0.30 -0.18 -0.55 8.46 7.98 1aelA5 SER 53 HA -0.17 0.24 -0.23 -0.75 4.49 3.58 1aelA5 SER 53 HB2 -0.34 -0.05 -0.05 -0.04 3.95 3.47 1aelA5 SER 53 HB3 -0.14 0.02 -0.04 -0.04 3.93 3.73 1aelA5 ASN 54 H -0.06 0.14 -0.78 -0.55 8.53 7.28 1aelA5 ASN 54 HA 0.03 0.06 0.23 -0.75 4.76 4.32 1aelA5 ASN 54 HB2 -0.05 0.00 -0.33 -0.04 2.88 2.46 1aelA5 ASN 54 HB3 0.09 0.11 0.13 -0.04 2.79 3.08 1aelA5 ASN 54 HD21 0.20 0.02 0.04 -0.04 7.03 7.25 1aelA5 ASN 54 HD22 0.09 -0.01 0.04 -0.04 7.74 7.82 1aelA5 PHE 55 H -0.06 -0.23 -0.76 -0.55 8.34 6.73 1aelA5 PHE 55 HA 0.03 0.25 0.79 -0.75 4.62 4.94 1aelA5 PHE 55 HB2 0.06 -0.22 0.05 -0.04 3.15 3.00 1aelA5 PHE 55 HB3 0.04 0.09 -0.05 -0.04 3.06 3.10 1aelA5 PHE 55 HD2 0.06 0.05 -0.38 -0.04 7.28 6.97 1aelA5 PHE 55 HE2 0.05 0.00 -0.02 -0.04 7.38 7.37 1aelA5 PHE 55 HZ 0.00 -0.12 0.09 -0.04 7.32 7.25 1aelA5 ARG 56 H 0.16 -0.20 0.02 -0.55 8.46 7.88 1aelA5 ARG 56 HA 0.08 0.28 0.81 -0.75 4.34 4.76 1aelA5 ARG 56 HB2 0.10 0.07 -0.02 -0.04 1.90 2.01 1aelA5 ARG 56 HB3 0.08 -0.23 0.13 -0.04 1.80 1.74 1aelA5 ARG 56 HG2 -0.00 -0.04 -0.43 -0.04 1.67 1.16 1aelA5 ARG 56 HG3 0.02 0.09 -0.13 -0.04 1.67 1.61 1aelA5 ARG 56 HD2 0.00 0.02 -0.05 -0.04 3.22 3.14 1aelA5 ARG 56 HD3 -0.09 -0.04 -0.07 -0.04 3.22 2.98 1aelA5 ASN 57 H 0.04 -0.10 0.10 -0.55 8.53 8.03 1aelA5 ASN 57 HA 0.01 -0.03 0.50 -0.75 4.76 4.49 1aelA5 ASN 57 HB2 0.01 -0.23 -0.04 -0.04 2.88 2.59 1aelA5 ASN 57 HB3 0.03 0.30 -0.24 -0.04 2.79 2.84 1aelA5 ASN 57 HD21 0.02 0.10 0.03 -0.04 7.03 7.14 1aelA5 ASN 57 HD22 0.01 0.01 -0.07 -0.04 7.74 7.64 1aelA5 ILE 58 H 0.01 0.08 -0.01 -0.55 8.25 7.78 1aelA5 ILE 58 HA 0.00 0.22 0.70 -0.75 4.18 4.36 1aelA5 ILE 58 HB -0.01 0.11 -0.21 -0.04 1.89 1.74 1aelA5 ILE 58 HG12 -0.03 0.00 -0.06 -0.04 1.49 1.36 1aelA5 ILE 58 HG13 -0.00 0.02 -0.30 -0.04 1.21 0.89 1aelA5 ILE 58 HG23 -0.05 0.07 -0.01 -0.04 0.93 0.90 1aelA5 ILE 58 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.84 1aelA5 ASP 59 H 0.00 0.06 0.04 -0.55 8.40 7.95 1aelA5 ASP 59 HA 0.03 -0.11 0.14 -0.75 4.63 3.94 1aelA5 ASP 59 HB2 0.03 0.25 0.14 -0.04 2.71 3.09 1aelA5 ASP 59 HB3 0.02 0.01 0.37 -0.04 2.70 3.07 1aelA5 VAL 60 H 0.05 0.95 0.32 -0.55 8.24 9.02 1aelA5 VAL 60 HA 0.15 0.12 0.95 -0.75 4.13 4.59 1aelA5 VAL 60 HB 0.17 -0.01 0.02 -0.04 2.12 2.26 1aelA5 VAL 60 HG13 0.41 -0.01 0.04 -0.04 0.97 1.36 1aelA5 VAL 60 HG23 0.05 0.02 -0.14 -0.04 0.95 0.84 1aelA5 VAL 61 H 0.33 0.27 0.15 -0.55 8.24 8.44 1aelA5 VAL 61 HA -0.09 0.25 0.69 -0.75 4.13 4.22 1aelA5 VAL 61 HB 0.01 0.05 -0.04 -0.04 2.12 2.10 1aelA5 VAL 61 HG13 0.07 0.03 -0.24 -0.04 0.97 0.79 1aelA5 VAL 61 HG23 -0.00 -0.04 -0.25 -0.04 0.95 0.61 1aelA5 PHE 62 H -0.41 0.00 0.03 -0.55 8.34 7.41 1aelA5 PHE 62 HA -0.14 0.03 0.42 -0.75 4.62 4.17 1aelA5 PHE 62 HB2 -0.36 0.24 -0.13 -0.04 3.15 2.86 1aelA5 PHE 62 HB3 -0.37 0.16 0.09 -0.04 3.06 2.89 1aelA5 PHE 62 HD2 -0.21 0.06 -0.32 -0.04 7.28 6.77 1aelA5 PHE 62 HE2 -0.18 0.09 0.05 -0.04 7.38 7.30 1aelA5 PHE 62 HZ -0.81 -0.05 -0.03 -0.04 7.32 6.38 1aelA5 GLU 63 H -0.07 0.17 0.01 -0.55 8.60 8.17 1aelA5 GLU 63 HA -0.24 -0.15 0.31 -0.75 4.29 3.46 1aelA5 GLU 63 HB2 -0.04 0.04 0.08 -0.04 2.09 2.13 1aelA5 GLU 63 HB3 -0.08 0.02 0.05 -0.04 1.99 1.93 1aelA5 GLU 63 HG2 -0.09 -0.07 0.09 -0.04 2.34 2.23 1aelA5 GLU 63 HG3 -0.04 0.04 0.07 -0.04 2.34 2.37 1aelA5 LEU 64 H -0.57 -0.01 -0.29 -0.55 8.37 6.95 1aelA5 LEU 64 HA -0.17 0.04 0.40 -0.75 4.35 3.87 1aelA5 LEU 64 HB2 -0.06 -0.08 -0.18 -0.04 1.64 1.29 1aelA5 LEU 64 HB3 0.07 -0.03 0.13 -0.04 1.64 1.77 1aelA5 LEU 64 HG -0.16 0.20 0.08 -0.04 1.64 1.72 1aelA5 LEU 64 HD13 -0.03 -0.04 0.01 -0.04 0.93 0.84 1aelA5 LEU 64 HD23 0.20 -0.01 -0.01 -0.04 0.89 1.04 1aelA5 GLY 65 H 0.07 -0.03 0.31 -0.55 8.43 8.23 1aelA5 GLY 65 HA2 0.33 0.36 0.95 -0.51 4.01 5.14 1aelA5 GLY 65 HA3 0.17 -0.18 0.27 -0.51 4.01 3.76 1aelA5 VAL 66 H 0.05 -0.00 0.05 -0.55 8.24 7.79 1aelA5 VAL 66 HA 0.01 -0.07 0.37 -0.75 4.13 3.69 1aelA5 VAL 66 HB -0.07 0.18 0.11 -0.04 2.12 2.29 1aelA5 VAL 66 HG13 0.00 -0.00 0.02 -0.04 0.97 0.94 1aelA5 VAL 66 HG23 0.02 -0.00 -0.40 -0.04 0.95 0.53 1aelA5 ASP 67 H 0.02 0.05 0.08 -0.55 8.40 8.00 1aelA5 ASP 67 HA 0.05 0.07 0.27 -0.75 4.63 4.28 1aelA5 ASP 67 HB2 0.05 0.13 0.10 -0.04 2.71 2.94 1aelA5 ASP 67 HB3 0.03 -0.06 0.10 -0.04 2.70 2.72 1aelA5 PHE 68 H 0.18 -0.08 0.13 -0.55 8.34 8.01 1aelA5 PHE 68 HA -0.03 0.20 0.71 -0.75 4.62 4.75 1aelA5 PHE 68 HB2 0.01 -0.08 0.14 -0.04 3.15 3.18 1aelA5 PHE 68 HB3 0.08 -0.03 0.20 -0.04 3.06 3.27 1aelA5 PHE 68 HD2 -0.13 -0.01 0.01 -0.04 7.28 7.11 1aelA5 PHE 68 HE2 -0.42 -0.02 -0.01 -0.04 7.38 6.89 1aelA5 PHE 68 HZ -0.19 -0.08 0.00 -0.04 7.32 7.01 1aelA5 ALA 69 H 0.24 0.35 0.37 -0.55 8.40 8.81 1aelA5 ALA 69 HA 0.06 -0.13 -0.08 -0.75 4.34 3.44 1aelA5 ALA 69 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 1aelA5 TYR 70 H 0.08 0.43 0.15 -0.55 8.29 8.39 1aelA5 TYR 70 HA -0.12 0.11 0.78 -0.75 4.56 4.58 1aelA5 TYR 70 HB2 -0.45 0.09 -0.05 -0.04 3.06 2.61 1aelA5 TYR 70 HB3 -0.76 -0.05 0.04 -0.04 2.98 2.17 1aelA5 TYR 70 HD2 -0.22 0.01 -0.04 -0.04 7.15 6.86 1aelA5 TYR 70 HE2 0.03 -0.02 -0.05 -0.04 6.85 6.78 1aelA5 SER 71 H -0.08 0.22 -0.13 -0.55 8.46 7.93 1aelA5 SER 71 HA -0.18 -0.39 0.10 -0.75 4.49 3.27 1aelA5 SER 71 HB2 -0.12 -0.33 -0.29 -0.04 3.95 3.16 1aelA5 SER 71 HB3 -0.08 0.25 -0.33 -0.04 3.93 3.72 1aelA5 LEU 72 H -0.22 -0.10 0.09 -0.55 8.37 7.59 1aelA5 LEU 72 HA -0.26 0.21 0.41 -0.75 4.35 3.96 1aelA5 LEU 72 HB2 -0.18 0.11 0.17 -0.04 1.64 1.69 1aelA5 LEU 72 HB3 -0.18 -0.09 0.24 -0.04 1.64 1.57 1aelA5 LEU 72 HG -0.32 -0.03 0.19 -0.04 1.64 1.43 1aelA5 LEU 72 HD13 -0.21 -0.05 0.08 -0.04 0.93 0.72 1aelA5 LEU 72 HD23 -0.50 0.06 0.13 -0.04 0.89 0.53 1aelA5 ALA 73 H -0.50 0.55 0.54 -0.55 8.40 8.44 1aelA5 ALA 73 HA 0.18 0.05 0.33 -0.75 4.34 4.14 1aelA5 ALA 73 HB3 0.20 -0.00 -0.03 -0.04 1.41 1.54 1aelA5 ASP 74 H -0.11 -0.16 -1.23 -0.55 8.40 6.35 1aelA5 ASP 74 HA -0.02 0.11 0.24 -0.75 4.63 4.21 1aelA5 ASP 74 HB2 -0.03 0.06 -0.13 -0.04 2.71 2.56 1aelA5 ASP 74 HB3 -0.00 0.12 0.20 -0.04 2.70 2.97 1aelA5 GLY 75 H -0.12 0.18 -0.11 -0.55 8.43 7.83 1aelA5 GLY 75 HA2 -0.10 0.16 0.04 -0.51 4.01 3.60 1aelA5 GLY 75 HA3 -0.15 -0.14 0.27 -0.51 4.01 3.48 1aelA5 THR 76 H -0.11 -0.31 0.12 -0.55 8.28 7.43 1aelA5 THR 76 HA -0.05 0.34 0.72 -0.75 4.39 4.64 1aelA5 THR 76 HB -0.05 0.24 -0.24 -0.04 4.32 4.23 1aelA5 THR 76 HG23 -0.05 -0.02 0.02 -0.04 1.22 1.13 1aelA5 GLU 77 H -0.09 -0.24 0.18 -0.55 8.60 7.90 1aelA5 GLU 77 HA -0.03 0.26 0.40 -0.75 4.29 4.17 1aelA5 GLU 77 HB2 -0.04 0.16 -0.27 -0.04 2.09 1.90 1aelA5 GLU 77 HB3 -0.02 -0.29 -0.22 -0.04 1.99 1.42 1aelA5 GLU 77 HG2 -0.01 -0.08 -0.15 -0.04 2.34 2.06 1aelA5 GLU 77 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37 1aelA5 LEU 78 H -0.04 0.11 0.18 -0.55 8.37 8.08 1aelA5 LEU 78 HA 0.01 -0.26 0.38 -0.75 4.35 3.72 1aelA5 LEU 78 HB2 -0.03 0.16 -0.23 -0.04 1.64 1.50 1aelA5 LEU 78 HB3 0.26 0.16 0.22 -0.04 1.64 2.24 1aelA5 LEU 78 HG -0.07 -0.17 0.16 -0.04 1.64 1.53 1aelA5 LEU 78 HD13 0.03 0.09 0.07 -0.04 0.93 1.08 1aelA5 LEU 78 HD23 -0.04 -0.02 0.13 -0.04 0.89 0.92 1aelA5 THR 79 H 0.00 0.04 -0.10 -0.55 8.28 7.67 1aelA5 THR 79 HA 0.14 -0.04 0.84 -0.75 4.39 4.58 1aelA5 THR 79 HB 0.02 -0.05 -0.19 -0.04 4.32 4.06 1aelA5 THR 79 HG23 -0.02 0.04 -0.23 -0.04 1.22 0.97 1aelA5 GLY 80 H -0.02 -0.20 -0.18 -0.55 8.43 7.48 1aelA5 GLY 80 HA2 -0.03 0.15 0.50 -0.51 4.01 4.12 1aelA5 GLY 80 HA3 -0.12 0.28 0.16 -0.51 4.01 3.82 1aelA5 THR 81 H 0.16 -0.17 -0.45 -0.55 8.28 7.27 1aelA5 THR 81 HA 0.21 0.20 0.04 -0.75 4.39 4.09 1aelA5 THR 81 HB 0.17 -0.10 -0.01 -0.04 4.32 4.33 1aelA5 THR 81 HG23 0.06 -0.07 -0.54 -0.04 1.22 0.64 1aelA5 TRP 82 H 0.39 0.32 0.03 -0.55 7.97 8.17 1aelA5 TRP 82 HA 0.16 0.00 0.01 -0.75 4.62 4.03 1aelA5 TRP 82 HB2 0.45 0.07 0.00 -0.04 3.23 3.71 1aelA5 TRP 82 HB3 0.21 -0.01 -0.09 -0.04 3.23 3.29 1aelA5 TRP 82 HD1 0.04 -0.29 -0.69 -0.04 7.22 6.25 1aelA5 TRP 82 HE1 0.21 -0.08 -0.04 -0.04 10.20 10.25 1aelA5 TRP 82 HE3 0.18 0.08 0.01 -0.04 7.59 7.82 1aelA5 TRP 82 HZ2 0.21 -0.06 0.01 -0.04 7.44 7.55 1aelA5 TRP 82 HZ3 0.16 0.09 0.05 -0.04 7.13 7.38 1aelA5 TRP 82 HH2 0.25 -0.06 0.01 -0.04 7.19 7.34 1aelA5 THR 83 H 0.25 0.36 0.12 -0.55 8.28 8.46 1aelA5 THR 83 HA 0.28 0.24 0.64 -0.75 4.39 4.79 1aelA5 THR 83 HB 0.15 -0.13 0.15 -0.04 4.32 4.45 1aelA5 THR 83 HG23 0.15 -0.01 -0.17 -0.04 1.22 1.15 1aelA5 MET 84 H 0.16 0.13 -0.01 -0.55 8.47 8.21 1aelA5 MET 84 HA 0.10 -0.07 0.68 -0.75 4.52 4.47 1aelA5 MET 84 HB2 0.19 -0.08 -0.21 -0.04 2.15 2.01 1aelA5 MET 84 HB3 0.02 0.06 -0.20 -0.04 2.03 1.87 1aelA5 MET 84 HG2 0.34 -0.01 -0.08 -0.04 2.63 2.84 1aelA5 MET 84 HG3 0.21 0.08 -0.09 -0.04 2.56 2.72 1aelA5 MET 84 HE3 0.36 -0.00 -0.01 -0.04 2.10 2.40 1aelA5 GLU 85 H 0.20 0.13 0.02 -0.55 8.60 8.40 1aelA5 GLU 85 HA 0.09 0.12 0.43 -0.75 4.29 4.18 1aelA5 GLU 85 HB2 0.08 0.28 -0.51 -0.04 2.09 1.90 1aelA5 GLU 85 HB3 0.07 -0.29 0.15 -0.04 1.99 1.88 1aelA5 GLU 85 HG2 0.06 0.03 0.21 -0.04 2.34 2.60 1aelA5 GLU 85 HG3 0.05 0.11 0.13 -0.04 2.34 2.60 1aelA5 GLY 86 H 0.05 0.19 0.19 -0.55 8.43 8.32 1aelA5 GLY 86 HA2 0.04 0.13 0.52 -0.51 4.01 4.19 1aelA5 GLY 86 HA3 0.03 0.05 0.35 -0.51 4.01 3.93 1aelA5 ASN 87 H 0.06 -0.08 -0.19 -0.55 8.53 7.77 1aelA5 ASN 87 HA -0.01 0.25 0.58 -0.75 4.76 4.83 1aelA5 ASN 87 HB2 -0.02 0.06 0.23 -0.04 2.88 3.10 1aelA5 ASN 87 HB3 -0.01 0.17 -0.06 -0.04 2.79 2.85 1aelA5 ASN 87 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 1aelA5 ASN 87 HD22 -0.00 -0.03 -0.05 -0.04 7.74 7.62 1aelA5 LYS 88 H 0.13 -0.00 -0.03 -0.55 8.42 7.96 1aelA5 LYS 88 HA 0.25 0.10 0.71 -0.75 4.32 4.62 1aelA5 LYS 88 HB2 0.04 0.04 0.06 -0.04 1.87 1.96 1aelA5 LYS 88 HB3 0.04 0.05 0.10 -0.04 1.79 1.95 1aelA5 LYS 88 HG2 0.04 -0.07 -0.19 -0.04 1.46 1.19 1aelA5 LYS 88 HG3 0.05 -0.01 -0.06 -0.04 1.46 1.40 1aelA5 LYS 88 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1aelA5 LYS 88 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1aelA5 LYS 88 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1aelA5 LYS 88 HE3 0.00 0.02 -0.08 -0.04 2.99 2.90 1aelA5 LEU 89 H 0.12 -0.01 0.20 -0.55 8.37 8.14 1aelA5 LEU 89 HA -0.06 0.13 0.50 -0.75 4.35 4.17 1aelA5 LEU 89 HB2 -0.25 -0.29 -0.07 -0.04 1.64 0.99 1aelA5 LEU 89 HB3 -0.09 -0.04 -0.20 -0.04 1.64 1.27 1aelA5 LEU 89 HG -0.20 0.14 -0.06 -0.04 1.64 1.48 1aelA5 LEU 89 HD13 -1.47 -0.02 -0.09 -0.04 0.93 -0.70 1aelA5 LEU 89 HD23 -0.37 0.11 -0.12 -0.04 0.89 0.47 1aelA5 VAL 90 H 0.09 0.66 0.20 -0.55 8.24 8.65 1aelA5 VAL 90 HA 0.00 0.16 0.51 -0.75 4.13 4.06 1aelA5 VAL 90 HB 0.11 -0.18 0.01 -0.04 2.12 2.02 1aelA5 VAL 90 HG13 0.02 -0.01 0.03 -0.04 0.97 0.97 1aelA5 VAL 90 HG23 0.06 -0.00 -0.37 -0.04 0.95 0.59 1aelA5 GLY 91 H -0.03 0.56 -0.96 -0.55 8.43 7.45 1aelA5 GLY 91 HA2 0.08 0.12 0.27 -0.51 4.01 3.98 1aelA5 GLY 91 HA3 -0.53 -0.19 -0.35 -0.51 4.01 2.43 1aelA5 LYS 92 H -0.05 -0.05 -1.11 -0.55 8.42 6.66 1aelA5 LYS 92 HA 0.06 -0.02 0.12 -0.75 4.32 3.72 1aelA5 LYS 92 HB2 0.18 -0.01 -0.18 -0.04 1.87 1.82 1aelA5 LYS 92 HB3 0.19 0.22 -0.31 -0.04 1.79 1.85 1aelA5 LYS 92 HG2 0.16 0.01 -0.07 -0.04 1.46 1.52 1aelA5 LYS 92 HG3 0.22 0.09 -0.07 -0.04 1.46 1.67 1aelA5 LYS 92 HD2 0.42 -0.10 -0.09 -0.04 1.69 1.88 1aelA5 LYS 92 HD3 0.10 -0.03 -0.04 -0.04 1.68 1.67 1aelA5 LYS 92 HE2 0.27 0.05 -0.04 -0.04 2.99 3.23 1aelA5 LYS 92 HE3 0.24 -0.02 -0.06 -0.04 2.99 3.11 1aelA5 PHE 93 H 0.30 0.40 0.09 -0.55 8.34 8.58 1aelA5 PHE 93 HA -0.08 0.03 0.43 -0.75 4.62 4.25 1aelA5 PHE 93 HB2 -0.07 -0.46 0.36 -0.04 3.15 2.94 1aelA5 PHE 93 HB3 -0.12 0.16 0.19 -0.04 3.06 3.25 1aelA5 PHE 93 HD2 -0.02 -0.33 -0.10 -0.04 7.28 6.79 1aelA5 PHE 93 HE2 -0.00 0.14 -0.47 -0.04 7.38 7.01 1aelA5 PHE 93 HZ -0.00 0.15 -0.18 -0.04 7.32 7.24 1aelA5 LYS 94 H -0.11 -0.09 0.19 -0.55 8.42 7.85 1aelA5 LYS 94 HA -0.80 -0.17 0.47 -0.75 4.32 3.07 1aelA5 LYS 94 HB2 -0.57 0.23 0.45 -0.04 1.87 1.93 1aelA5 LYS 94 HB3 -0.41 0.11 0.20 -0.04 1.79 1.65 1aelA5 LYS 94 HG2 -1.27 -0.08 0.04 -0.04 1.46 0.11 1aelA5 LYS 94 HG3 -3.86 -0.12 -0.25 -0.04 1.46 -2.82 1aelA5 LYS 94 HD2 -0.45 0.09 0.05 -0.04 1.69 1.34 1aelA5 LYS 94 HD3 -0.33 0.04 0.08 -0.04 1.68 1.43 1aelA5 LYS 94 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 1aelA5 LYS 94 HE3 0.25 0.02 -0.05 -0.04 2.99 3.17 1aelA5 ARG 95 H 0.01 -0.01 0.32 -0.55 8.46 8.24 1aelA5 ARG 95 HA -0.03 -0.13 0.54 -0.75 4.34 3.97 1aelA5 ARG 95 HB2 -0.02 -0.03 -0.07 -0.04 1.90 1.74 1aelA5 ARG 95 HB3 -0.04 0.08 0.30 -0.04 1.80 2.09 1aelA5 ARG 95 HG2 0.10 -0.22 0.23 -0.04 1.67 1.73 1aelA5 ARG 95 HG3 -0.00 0.30 0.14 -0.04 1.67 2.07 1aelA5 ARG 95 HD2 0.18 -0.25 0.35 -0.04 3.22 3.45 1aelA5 ARG 95 HD3 0.00 0.21 0.23 -0.04 3.22 3.62 1aelA5 VAL 96 H -0.10 0.40 -0.69 -0.55 8.24 7.30 1aelA5 VAL 96 HA -0.05 0.16 0.29 -0.75 4.13 3.78 1aelA5 VAL 96 HB -0.03 0.19 0.01 -0.04 2.12 2.25 1aelA5 VAL 96 HG13 -0.02 0.04 -0.03 -0.04 0.97 0.92 1aelA5 VAL 96 HG23 -0.03 -0.03 -0.21 -0.04 0.95 0.63 1aelA5 ASP 97 H -0.03 0.39 -0.42 -0.55 8.40 7.79 1aelA5 ASP 97 HA -0.02 0.15 0.37 -0.75 4.63 4.38 1aelA5 ASP 97 HB2 -0.03 0.12 0.10 -0.04 2.71 2.85 1aelA5 ASP 97 HB3 -0.03 -0.19 0.07 -0.04 2.70 2.51 1aelA5 ASN 98 H -0.02 -0.33 -0.87 -0.55 8.53 6.77 1aelA5 ASN 98 HA -0.01 0.22 0.38 -0.75 4.76 4.59 1aelA5 ASN 98 HB2 0.00 0.32 -0.05 -0.04 2.88 3.12 1aelA5 ASN 98 HB3 0.01 -0.20 -0.30 -0.04 2.79 2.26 1aelA5 ASN 98 HD21 0.01 0.05 -0.00 -0.04 7.03 7.04 1aelA5 ASN 98 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.67 1aelA5 GLY 99 H 0.02 -0.01 -0.15 -0.55 8.43 7.75 1aelA5 GLY 99 HA2 -0.07 -0.50 0.33 -0.51 4.01 3.26 1aelA5 GLY 99 HA3 -0.03 0.34 0.65 -0.51 4.01 4.45 1aelA5 LYS 100 H 0.44 -0.37 0.19 -0.55 8.42 8.14 1aelA5 LYS 100 HA 0.17 0.33 0.50 -0.75 4.32 4.57 1aelA5 LYS 100 HB2 0.17 -0.26 0.23 -0.04 1.87 1.98 1aelA5 LYS 100 HB3 0.15 -0.13 0.14 -0.04 1.79 1.91 1aelA5 LYS 100 HG2 0.08 0.06 -0.04 -0.04 1.46 1.52 1aelA5 LYS 100 HG3 0.22 0.19 -0.13 -0.04 1.46 1.70 1aelA5 LYS 100 HD2 0.10 0.16 -0.28 -0.04 1.69 1.63 1aelA5 LYS 100 HD3 0.07 -0.34 -0.11 -0.04 1.68 1.26 1aelA5 LYS 100 HE2 0.02 0.06 -0.10 -0.04 2.99 2.93 1aelA5 LYS 100 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1aelA5 GLU 101 H 0.15 -0.24 0.17 -0.55 8.60 8.14 1aelA5 GLU 101 HA -1.44 -0.02 0.08 -0.75 4.29 2.16 1aelA5 GLU 101 HB2 -0.43 -0.02 0.52 -0.04 2.09 2.12 1aelA5 GLU 101 HB3 -0.55 0.06 0.13 -0.04 1.99 1.58 1aelA5 GLU 101 HG2 -3.41 -0.14 -0.22 -0.04 2.34 -1.47 1aelA5 GLU 101 HG3 -1.30 0.10 -0.39 -0.04 2.34 0.70 1aelA5 LEU 102 H -0.01 -0.15 0.16 -0.55 8.37 7.83 1aelA5 LEU 102 HA 0.22 0.16 0.34 -0.75 4.35 4.31 1aelA5 LEU 102 HB2 -0.17 0.09 0.25 -0.04 1.64 1.77 1aelA5 LEU 102 HB3 -0.06 0.04 0.09 -0.04 1.64 1.67 1aelA5 LEU 102 HG -0.11 -0.06 0.19 -0.04 1.64 1.62 1aelA5 LEU 102 HD13 -0.12 -0.03 0.20 -0.04 0.93 0.94 1aelA5 LEU 102 HD23 -0.35 0.05 0.10 -0.04 0.89 0.65 1aelA5 ILE 103 H -0.17 0.49 -0.27 -0.55 8.25 7.75 1aelA5 ILE 103 HA -0.14 -0.07 0.12 -0.75 4.18 3.34 1aelA5 ILE 103 HB -0.13 0.40 -0.65 -0.04 1.89 1.47 1aelA5 ILE 103 HG12 -0.36 -0.17 -0.27 -0.04 1.49 0.64 1aelA5 ILE 103 HG13 -0.23 0.13 -0.06 -0.04 1.21 1.01 1aelA5 ILE 103 HG23 -0.09 0.05 0.15 -0.04 0.93 1.00 1aelA5 ILE 103 HD13 -0.07 -0.03 -0.01 -0.04 0.88 0.73 1aelA5 ALA 104 H -0.18 -0.02 -0.76 -0.55 8.40 6.89 1aelA5 ALA 104 HA -0.04 0.14 0.12 -0.75 4.34 3.81 1aelA5 ALA 104 HB3 -0.51 0.03 0.12 -0.04 1.41 1.01 1aelA5 VAL 105 H -0.17 0.24 -0.29 -0.55 8.24 7.46 1aelA5 VAL 105 HA -0.03 -0.06 0.04 -0.75 4.13 3.33 1aelA5 VAL 105 HB -0.06 -0.09 0.09 -0.04 2.12 2.01 1aelA5 VAL 105 HG13 -0.07 0.07 0.13 -0.04 0.97 1.06 1aelA5 VAL 105 HG23 -0.18 0.07 -0.24 -0.04 0.95 0.56 1aelA5 ARG 106 H -0.11 0.06 0.15 -0.55 8.46 8.01 1aelA5 ARG 106 HA -0.20 0.08 0.44 -0.75 4.34 3.90 1aelA5 ARG 106 HB2 -0.25 0.18 -0.24 -0.04 1.90 1.54 1aelA5 ARG 106 HB3 -0.28 0.01 -0.13 -0.04 1.80 1.36 1aelA5 ARG 106 HG2 -0.36 -0.01 0.10 -0.04 1.67 1.35 1aelA5 ARG 106 HG3 -0.25 -0.19 0.23 -0.04 1.67 1.42 1aelA5 ARG 106 HD2 -0.12 0.08 0.03 -0.04 3.22 3.16 1aelA5 ARG 106 HD3 -0.09 -0.08 0.03 -0.04 3.22 3.04 1aelA5 GLU 107 H -0.02 -0.01 0.21 -0.55 8.60 8.23 1aelA5 GLU 107 HA 0.10 -0.00 0.61 -0.75 4.29 4.24 1aelA5 GLU 107 HB2 -0.06 -0.08 -0.72 -0.04 2.09 1.18 1aelA5 GLU 107 HB3 -0.02 0.14 -0.06 -0.04 1.99 2.00 1aelA5 GLU 107 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.37 1aelA5 GLU 107 HG3 -0.05 -0.03 -0.04 -0.04 2.34 2.18 1aelA5 ILE 108 H -0.05 0.15 0.33 -0.55 8.25 8.12 1aelA5 ILE 108 HA -0.13 -0.24 0.26 -0.75 4.18 3.32 1aelA5 ILE 108 HB 0.16 -0.03 -0.54 -0.04 1.89 1.44 1aelA5 ILE 108 HG12 -0.01 -0.01 -0.26 -0.04 1.49 1.17 1aelA5 ILE 108 HG13 -0.43 -0.14 -0.30 -0.04 1.21 0.30 1aelA5 ILE 108 HG23 -0.12 0.04 -0.10 -0.04 0.93 0.71 1aelA5 ILE 108 HD13 -0.42 0.03 -0.15 -0.04 0.88 0.30 1aelA5 SER 109 H -0.04 0.04 -0.13 -0.55 8.46 7.79 1aelA5 SER 109 HA 0.00 0.06 0.35 -0.75 4.49 4.15 1aelA5 SER 109 HB2 -0.02 0.29 -0.15 -0.04 3.95 4.03 1aelA5 SER 109 HB3 -0.01 -0.11 -0.13 -0.04 3.93 3.63 1aelA5 GLY 110 H 0.03 0.15 0.02 -0.55 8.43 8.08 1aelA5 GLY 110 HA2 0.06 -0.01 0.36 -0.51 4.01 3.90 1aelA5 GLY 110 HA3 0.03 0.09 0.33 -0.51 4.01 3.95 1aelA5 ASN 111 H 0.14 0.07 0.03 -0.55 8.53 8.22 1aelA5 ASN 111 HA 0.30 -0.01 0.37 -0.75 4.76 4.67 1aelA5 ASN 111 HB2 0.10 0.10 0.31 -0.04 2.88 3.35 1aelA5 ASN 111 HB3 0.20 -0.01 0.10 -0.04 2.79 3.03 1aelA5 ASN 111 HD21 0.11 0.00 0.01 -0.04 7.03 7.11 1aelA5 ASN 111 HD22 0.07 0.01 -0.03 -0.04 7.74 7.75 1aelA5 GLU 112 H 0.40 0.18 0.07 -0.55 8.60 8.71 1aelA5 GLU 112 HA 0.03 0.18 0.78 -0.75 4.29 4.53 1aelA5 GLU 112 HB2 -0.10 -0.19 -0.00 -0.04 2.09 1.75 1aelA5 GLU 112 HB3 0.00 0.72 -0.65 -0.04 1.99 2.03 1aelA5 GLU 112 HG2 -0.21 0.11 -0.42 -0.04 2.34 1.77 1aelA5 GLU 112 HG3 -0.06 -0.06 -0.30 -0.04 2.34 1.88 1aelA5 LEU 113 H -0.15 0.18 0.21 -0.55 8.37 8.06 1aelA5 LEU 113 HA -0.48 0.30 0.51 -0.75 4.35 3.92 1aelA5 LEU 113 HB2 -0.16 -0.37 0.11 -0.04 1.64 1.17 1aelA5 LEU 113 HB3 -0.31 0.04 0.21 -0.04 1.64 1.54 1aelA5 LEU 113 HG -1.65 0.32 0.42 -0.04 1.64 0.69 1aelA5 LEU 113 HD13 0.10 -0.04 0.20 -0.04 0.93 1.15 1aelA5 LEU 113 HD23 -1.69 0.06 0.10 -0.04 0.89 -0.69 1aelA5 ILE 114 H -0.14 0.15 0.20 -0.55 8.25 7.91 1aelA5 ILE 114 HA -0.12 0.06 0.35 -0.75 4.18 3.71 1aelA5 ILE 114 HB -0.12 -0.05 -0.09 -0.04 1.89 1.58 1aelA5 ILE 114 HG12 -0.12 -0.06 -0.78 -0.04 1.49 0.49 1aelA5 ILE 114 HG13 -0.07 0.03 -0.24 -0.04 1.21 0.88 1aelA5 ILE 114 HG23 -0.08 0.05 0.08 -0.04 0.93 0.93 1aelA5 ILE 114 HD13 -0.05 0.02 0.00 -0.04 0.88 0.81 1aelA5 GLN 115 H -0.22 0.06 -1.14 -0.55 8.47 6.62 1aelA5 GLN 115 HA -0.34 0.13 -0.08 -0.75 4.36 3.31 1aelA5 GLN 115 HB2 -0.34 -0.21 -0.10 -0.04 2.15 1.46 1aelA5 GLN 115 HB3 -0.88 0.14 0.18 -0.04 2.02 1.42 1aelA5 GLN 115 HG2 -0.19 -0.06 -0.04 -0.04 2.40 2.06 1aelA5 GLN 115 HG3 -0.11 -0.11 -0.01 -0.04 2.39 2.12 1aelA5 GLN 115 HE21 -0.06 -0.07 0.08 -0.04 6.97 6.87 1aelA5 GLN 115 HE22 0.06 0.00 -0.00 -0.04 7.69 7.71 1aelA5 THR 116 H -0.23 0.19 -0.24 -0.55 8.28 7.46 1aelA5 THR 116 HA -0.20 -0.02 0.22 -0.75 4.39 3.64 1aelA5 THR 116 HB -0.13 -0.10 0.19 -0.04 4.32 4.24 1aelA5 THR 116 HG23 -0.09 -0.00 -0.08 -0.04 1.22 1.01 1aelA5 TYR 117 H -0.36 0.35 0.45 -0.55 8.29 8.18 1aelA5 TYR 117 HA -0.15 0.19 1.20 -0.75 4.56 5.05 1aelA5 TYR 117 HB2 -0.10 -0.05 0.29 -0.04 3.06 3.15 1aelA5 TYR 117 HB3 -0.11 -0.20 0.11 -0.04 2.98 2.73 1aelA5 TYR 117 HD2 -0.65 -0.22 0.22 -0.04 7.15 6.46 1aelA5 TYR 117 HE2 -0.41 -0.06 -0.04 -0.04 6.85 6.29 1aelA5 THR 118 H -0.03 0.30 0.12 -0.55 8.28 8.13 1aelA5 THR 118 HA -0.03 0.01 -0.10 -0.75 4.39 3.52 1aelA5 THR 118 HB -0.10 0.05 0.16 -0.04 4.32 4.39 1aelA5 THR 118 HG23 -0.10 -0.07 -0.22 -0.04 1.22 0.80 1aelA5 TYR 119 H 0.32 0.48 -0.16 -0.55 8.29 8.38 1aelA5 TYR 119 HA -0.16 -0.13 -0.31 -0.75 4.56 3.21 1aelA5 TYR 119 HB2 -0.06 -0.18 -0.17 -0.04 3.06 2.60 1aelA5 TYR 119 HB3 -0.01 -0.09 -0.16 -0.04 2.98 2.68 1aelA5 TYR 119 HD2 0.12 0.10 0.07 -0.04 7.15 7.40 1aelA5 TYR 119 HE2 0.08 0.04 0.05 -0.04 6.85 6.98 1aelA5 GLU 120 H -0.18 0.50 0.28 -0.55 8.60 8.65 1aelA5 GLU 120 HA -0.13 0.04 0.34 -0.75 4.29 3.79 1aelA5 GLU 120 HB2 -0.04 -0.17 -0.93 -0.04 2.09 0.91 1aelA5 GLU 120 HB3 -0.09 0.01 0.07 -0.04 1.99 1.94 1aelA5 GLU 120 HG2 -0.07 0.03 0.16 -0.04 2.34 2.43 1aelA5 GLU 120 HG3 0.02 -0.01 0.13 -0.04 2.34 2.44 1aelA5 GLY 121 H -0.30 -0.09 -1.03 -0.55 8.43 6.47 1aelA5 GLY 121 HA2 -0.16 0.06 0.25 -0.51 4.01 3.66 1aelA5 GLY 121 HA3 -0.24 0.21 0.47 -0.51 4.01 3.94 1aelA5 VAL 122 H -0.53 0.03 -0.28 -0.55 8.24 6.91 1aelA5 VAL 122 HA -0.10 0.15 0.84 -0.75 4.13 4.26 1aelA5 VAL 122 HB -0.51 -0.01 -0.03 -0.04 2.12 1.53 1aelA5 VAL 122 HG13 0.22 -0.00 -0.12 -0.04 0.97 1.02 1aelA5 VAL 122 HG23 -0.08 0.00 -0.21 -0.04 0.95 0.62 1aelA5 GLU 123 H -0.05 0.14 0.01 -0.55 8.60 8.16 1aelA5 GLU 123 HA -0.02 0.04 -0.34 -0.75 4.29 3.22 1aelA5 GLU 123 HB2 -0.06 0.01 -0.04 -0.04 2.09 1.96 1aelA5 GLU 123 HB3 -0.05 0.01 -0.02 -0.04 1.99 1.89 1aelA5 GLU 123 HG2 -0.12 0.01 -0.39 -0.04 2.34 1.80 1aelA5 GLU 123 HG3 -0.10 -0.10 -0.26 -0.04 2.34 1.84 1aelA5 ALA 124 H -0.07 0.12 0.27 -0.55 8.40 8.17 1aelA5 ALA 124 HA -0.04 0.25 0.95 -0.75 4.34 4.74 1aelA5 ALA 124 HB3 -0.42 -0.03 -0.19 -0.04 1.41 0.73 1aelA5 LYS 125 H -0.03 0.40 0.14 -0.55 8.42 8.38 1aelA5 LYS 125 HA -0.18 0.17 0.50 -0.75 4.32 4.05 1aelA5 LYS 125 HB2 -0.12 -0.11 -0.13 -0.04 1.87 1.47 1aelA5 LYS 125 HB3 -0.23 -0.19 -0.88 -0.04 1.79 0.45 1aelA5 LYS 125 HG2 -0.16 0.15 -0.20 -0.04 1.46 1.20 1aelA5 LYS 125 HG3 -0.22 -0.08 -1.22 -0.04 1.46 -0.10 1aelA5 LYS 125 HD2 -0.08 0.02 -0.31 -0.04 1.69 1.27 1aelA5 LYS 125 HD3 -0.07 -0.01 -0.34 -0.04 1.68 1.22 1aelA5 LYS 125 HE2 -0.05 0.04 -0.15 -0.04 2.99 2.79 1aelA5 LYS 125 HE3 -0.06 -0.02 -0.34 -0.04 2.99 2.53 1aelA5 ARG 126 H -0.09 0.05 -0.03 -0.55 8.46 7.84 1aelA5 ARG 126 HA -0.05 0.07 0.29 -0.75 4.34 3.90 1aelA5 ARG 126 HB2 0.00 0.26 -0.63 -0.04 1.90 1.50 1aelA5 ARG 126 HB3 -0.04 0.04 -0.06 -0.04 1.80 1.70 1aelA5 ARG 126 HG2 -0.00 0.03 0.15 -0.04 1.67 1.80 1aelA5 ARG 126 HG3 0.03 -0.16 -0.06 -0.04 1.67 1.44 1aelA5 ARG 126 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.18 1aelA5 ARG 126 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1aelA5 ILE 127 H -0.06 0.17 0.01 -0.55 8.25 7.82 1aelA5 ILE 127 HA -0.10 -0.19 0.35 -0.75 4.18 3.48 1aelA5 ILE 127 HB -0.25 0.38 0.50 -0.04 1.89 2.48 1aelA5 ILE 127 HG12 -0.11 0.28 0.04 -0.04 1.49 1.67 1aelA5 ILE 127 HG13 -0.09 -0.38 0.08 -0.04 1.21 0.78 1aelA5 ILE 127 HG23 -0.62 0.08 -0.14 -0.04 0.93 0.21 1aelA5 ILE 127 HD13 -0.10 0.05 -0.25 -0.04 0.88 0.55 1aelA5 PHE 128 H 0.05 0.07 0.04 -0.55 8.34 7.95 1aelA5 PHE 128 HA 0.10 0.03 -0.02 -0.75 4.62 3.98 1aelA5 PHE 128 HB2 0.54 -0.40 0.23 -0.04 3.15 3.49 1aelA5 PHE 128 HB3 0.06 0.26 0.19 -0.04 3.06 3.53 1aelA5 PHE 128 HD2 0.14 0.07 -0.52 -0.04 7.28 6.93 1aelA5 PHE 128 HE2 0.17 0.00 -0.10 -0.04 7.38 7.41 1aelA5 PHE 128 HZ 0.14 0.06 -0.05 -0.04 7.32 7.42 1aelA5 LYS 129 H 0.40 -0.10 0.21 -0.55 8.42 8.37 1aelA5 LYS 129 HA 0.26 0.34 0.80 -0.75 4.32 4.97 1aelA5 LYS 129 HB2 0.11 -0.09 0.02 -0.04 1.87 1.86 1aelA5 LYS 129 HB3 0.13 0.03 -0.02 -0.04 1.79 1.88 1aelA5 LYS 129 HG2 0.10 0.06 0.15 -0.04 1.46 1.73 1aelA5 LYS 129 HG3 0.06 0.08 0.07 -0.04 1.46 1.63 1aelA5 LYS 129 HD2 0.06 0.03 0.03 -0.04 1.69 1.77 1aelA5 LYS 129 HD3 0.10 0.01 0.07 -0.04 1.68 1.82 1aelA5 LYS 129 HE2 0.13 0.02 0.13 -0.04 2.99 3.23 1aelA5 LYS 129 HE3 0.07 0.00 0.05 -0.04 2.99 3.07 1aelA5 LYS 130 H 0.64 -0.34 -0.05 -0.55 8.42 8.12 1aelA5 LYS 130 HA 0.04 -0.11 0.05 -0.75 4.32 3.55 1aelA5 LYS 130 HB2 -0.54 0.11 -0.01 -0.04 1.87 1.39 1aelA5 LYS 130 HB3 -0.27 0.06 -0.18 -0.04 1.79 1.36 1aelA5 LYS 130 HG2 -0.29 -0.23 -0.18 -0.04 1.46 0.72 1aelA5 LYS 130 HG3 -0.60 0.11 -0.06 -0.04 1.46 0.87 1aelA5 LYS 130 HD2 -0.02 0.04 -0.15 -0.04 1.69 1.51 1aelA5 LYS 130 HD3 -0.08 0.00 -0.30 -0.04 1.68 1.26 1aelA5 LYS 130 HE2 -0.10 0.03 -0.05 -0.04 2.99 2.82 1aelA5 LYS 130 HE3 -0.26 0.00 -0.04 -0.04 2.99 2.65 1aelA5 GLU 131 H -0.15 -0.03 -0.18 -0.55 8.60 7.69 1aelA5 GLU 131 HA -0.03 0.37 0.72 -0.75 4.29 4.60 1aelA5 GLU 131 HB2 0.03 -0.07 -0.75 -0.04 2.09 1.26 1aelA5 GLU 131 HB3 -0.00 -0.14 -0.06 -0.04 1.99 1.74 1aelA5 GLU 131 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 1aelA5 GLU 131 HG3 -0.01 0.05 0.06 -0.04 2.34 2.40