============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 26 0.840 0.995 4.096 -4.112 -99.200 -91.000 PHE 43 1.000 -2.059 -1.647 4.949 -99.200 -91.000 TYR 44 0.840 -2.724 -11.178 9.998 -99.200 -91.000 TYR 46 0.840 -7.556 -1.434 9.673 -99.200 -91.000 PHE 63 1.000 7.000 2.396 -6.074 -99.200 -91.000 PHE 65 1.000 0.649 -0.571 -6.140 -99.200 -91.000 PHE 68 1.000 -6.433 -5.366 3.428 -99.200 -91.000 TYR 79 0.840 -12.956 4.841 3.674 -99.200 -91.000 TYR 84 0.840 0.426 3.161 11.520 -99.200 -91.000 TYR 86 0.840 6.242 0.607 10.871 -99.200 -91.000 TYR 89 0.840 10.786 8.574 7.847 -99.200 -91.000 PHE 95 1.000 -9.496 1.914 -2.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4aA15 GLY 1 HA2 -0.00 -0.08 0.20 -0.51 4.01 3.62 1x4aA15 GLY 1 HA3 -0.00 -0.04 0.17 -0.51 4.01 3.62 1x4aA15 SER 2 H -0.00 0.19 0.06 -0.55 8.46 8.16 1x4aA15 SER 2 HA -0.00 0.01 0.40 -0.75 4.49 4.14 1x4aA15 SER 2 HB2 -0.00 0.09 -0.45 -0.04 3.95 3.54 1x4aA15 SER 2 HB3 -0.00 -0.04 -0.11 -0.04 3.93 3.74 1x4aA15 SER 3 H -0.00 0.21 0.07 -0.55 8.46 8.19 1x4aA15 SER 3 HA -0.00 0.21 1.03 -0.75 4.49 4.97 1x4aA15 SER 3 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 1x4aA15 SER 3 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.93 1x4aA15 GLY 4 H -0.00 0.26 -0.07 -0.55 8.43 8.07 1x4aA15 GLY 4 HA2 -0.00 -0.02 0.46 -0.51 4.01 3.94 1x4aA15 GLY 4 HA3 -0.00 0.09 0.32 -0.51 4.01 3.90 1x4aA15 SER 5 H -0.00 0.00 0.09 -0.55 8.46 8.00 1x4aA15 SER 5 HA -0.00 0.21 0.87 -0.75 4.49 4.81 1x4aA15 SER 5 HB2 -0.00 0.07 0.04 -0.04 3.95 4.02 1x4aA15 SER 5 HB3 -0.00 0.04 -0.07 -0.04 3.93 3.85 1x4aA15 SER 6 H -0.00 -0.00 0.11 -0.55 8.46 8.02 1x4aA15 SER 6 HA -0.00 -0.01 0.32 -0.75 4.49 4.05 1x4aA15 SER 6 HB2 -0.00 0.29 0.07 -0.04 3.95 4.27 1x4aA15 SER 6 HB3 -0.00 -0.08 0.07 -0.04 3.93 3.88 1x4aA15 GLY 7 H -0.00 0.00 -0.07 -0.55 8.43 7.82 1x4aA15 GLY 7 HA2 -0.00 -0.04 0.33 -0.51 4.01 3.80 1x4aA15 GLY 7 HA3 -0.00 0.23 0.75 -0.51 4.01 4.48 1x4aA15 MET 8 H -0.00 0.08 0.10 -0.55 8.47 8.11 1x4aA15 MET 8 HA -0.00 -0.03 0.42 -0.75 4.52 4.15 1x4aA15 MET 8 HB2 -0.00 -0.02 -0.31 -0.04 2.15 1.78 1x4aA15 MET 8 HB3 -0.00 0.07 0.08 -0.04 2.03 2.14 1x4aA15 MET 8 HG2 -0.00 0.01 0.06 -0.04 2.63 2.66 1x4aA15 MET 8 HG3 -0.00 -0.03 0.02 -0.04 2.56 2.52 1x4aA15 MET 8 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 1x4aA15 SER 9 H -0.00 0.01 0.06 -0.55 8.46 7.98 1x4aA15 SER 9 HA -0.00 0.21 0.51 -0.75 4.49 4.45 1x4aA15 SER 9 HB2 -0.00 -0.00 0.06 -0.04 3.95 3.96 1x4aA15 SER 9 HB3 -0.00 -0.05 0.03 -0.04 3.93 3.87 1x4aA15 GLY 10 H -0.00 0.14 0.15 -0.55 8.43 8.18 1x4aA15 GLY 10 HA2 -0.00 0.02 0.25 -0.51 4.01 3.77 1x4aA15 GLY 10 HA3 -0.00 0.14 0.80 -0.51 4.01 4.44 1x4aA15 GLY 11 H -0.00 0.15 -0.19 -0.55 8.43 7.84 1x4aA15 GLY 11 HA2 -0.00 0.01 0.35 -0.51 4.01 3.85 1x4aA15 GLY 11 HA3 -0.00 0.06 0.41 -0.51 4.01 3.97 1x4aA15 GLY 12 H -0.00 0.09 0.01 -0.55 8.43 7.99 1x4aA15 GLY 12 HA2 -0.00 -0.06 0.39 -0.51 4.01 3.83 1x4aA15 GLY 12 HA3 -0.00 0.10 0.35 -0.51 4.01 3.95 1x4aA15 VAL 13 H -0.00 0.04 0.07 -0.55 8.24 7.80 1x4aA15 VAL 13 HA -0.00 -0.03 0.38 -0.75 4.13 3.73 1x4aA15 VAL 13 HB -0.00 0.15 -0.13 -0.04 2.12 2.10 1x4aA15 VAL 13 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.91 1x4aA15 VAL 13 HG23 -0.00 -0.03 -0.01 -0.04 0.95 0.88 1x4aA15 ILE 14 H -0.00 -0.01 0.01 -0.55 8.25 7.70 1x4aA15 ILE 14 HA -0.00 0.09 0.39 -0.75 4.18 3.90 1x4aA15 ILE 14 HB -0.00 -0.07 0.02 -0.04 1.89 1.80 1x4aA15 ILE 14 HG12 -0.00 0.03 0.02 -0.04 1.49 1.49 1x4aA15 ILE 14 HG13 -0.00 -0.07 0.08 -0.04 1.21 1.18 1x4aA15 ILE 14 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.84 1x4aA15 ILE 14 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.81 1x4aA15 ARG 15 H -0.00 0.03 0.09 -0.55 8.46 8.03 1x4aA15 ARG 15 HA -0.00 -0.04 0.43 -0.75 4.34 3.97 1x4aA15 ARG 15 HB2 -0.00 0.11 -0.10 -0.04 1.90 1.86 1x4aA15 ARG 15 HB3 -0.00 0.07 0.05 -0.04 1.80 1.87 1x4aA15 ARG 15 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.63 1x4aA15 ARG 15 HG3 -0.00 -0.04 -0.11 -0.04 1.67 1.48 1x4aA15 ARG 15 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1x4aA15 ARG 15 HD3 -0.01 0.07 0.01 -0.04 3.22 3.25 1x4aA15 GLY 16 H -0.00 0.01 0.09 -0.55 8.43 7.98 1x4aA15 GLY 16 HA2 -0.00 0.21 0.53 -0.51 4.01 4.24 1x4aA15 GLY 16 HA3 -0.00 0.01 0.27 -0.51 4.01 3.77 1x4aA15 PRO 17 HA -0.01 0.14 0.49 -0.51 4.44 4.55 1x4aA15 PRO 17 HB2 -0.01 -0.00 0.21 -0.04 2.28 2.44 1x4aA15 PRO 17 HB3 -0.01 0.02 0.10 -0.04 2.02 2.10 1x4aA15 PRO 17 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 1x4aA15 PRO 17 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 1x4aA15 PRO 17 HD2 -0.00 0.08 0.11 -0.04 3.68 3.82 1x4aA15 PRO 17 HD3 -0.00 0.17 0.19 -0.04 3.65 3.96 1x4aA15 ALA 18 H -0.01 0.62 0.10 -0.55 8.40 8.56 1x4aA15 ALA 18 HA -0.01 0.13 0.89 -0.75 4.34 4.60 1x4aA15 ALA 18 HB3 -0.01 0.00 -0.04 -0.04 1.41 1.33 1x4aA15 GLY 19 H -0.01 0.07 0.13 -0.55 8.43 8.08 1x4aA15 GLY 19 HA2 -0.02 -0.00 0.41 -0.51 4.01 3.89 1x4aA15 GLY 19 HA3 -0.01 0.03 0.34 -0.51 4.01 3.85 1x4aA15 ASN 20 H -0.03 0.01 0.16 -0.55 8.53 8.13 1x4aA15 ASN 20 HA -0.04 0.11 0.38 -0.75 4.76 4.46 1x4aA15 ASN 20 HB2 -0.04 -0.05 0.12 -0.04 2.88 2.87 1x4aA15 ASN 20 HB3 -0.07 0.01 -0.15 -0.04 2.79 2.54 1x4aA15 ASN 20 HD21 -0.10 0.06 0.03 -0.04 7.03 6.99 1x4aA15 ASN 20 HD22 -0.06 0.00 0.03 -0.04 7.74 7.68 1x4aA15 ASN 21 H -0.10 0.13 0.16 -0.55 8.53 8.18 1x4aA15 ASN 21 HA -0.06 0.20 0.93 -0.75 4.76 5.08 1x4aA15 ASN 21 HB2 -0.07 0.05 0.02 -0.04 2.88 2.84 1x4aA15 ASN 21 HB3 -0.04 0.11 0.07 -0.04 2.79 2.90 1x4aA15 ASN 21 HD21 -0.05 0.06 0.10 -0.04 7.03 7.10 1x4aA15 ASN 21 HD22 -0.06 -0.03 0.08 -0.04 7.74 7.68 1x4aA15 ASP 22 H -0.06 0.38 0.25 -0.55 8.40 8.42 1x4aA15 ASP 22 HA -0.40 0.13 0.32 -0.75 4.63 3.93 1x4aA15 ASP 22 HB2 -0.13 -0.02 -0.46 -0.04 2.71 2.06 1x4aA15 ASP 22 HB3 -0.06 -0.09 -0.04 -0.04 2.70 2.47 1x4aA15 CYS 23 H 0.13 0.13 0.02 -0.55 8.50 8.23 1x4aA15 CYS 23 HA 0.16 -0.04 0.32 -0.75 4.58 4.27 1x4aA15 CYS 23 HB2 0.07 0.16 0.37 -0.04 2.97 3.54 1x4aA15 CYS 23 HB3 0.09 0.13 0.02 -0.04 2.97 3.17 1x4aA15 ARG 24 H 0.14 0.65 -0.23 -0.55 8.46 8.47 1x4aA15 ARG 24 HA 0.15 0.21 0.84 -0.75 4.34 4.79 1x4aA15 ARG 24 HB2 0.21 0.01 -0.05 -0.04 1.90 2.04 1x4aA15 ARG 24 HB3 0.10 -0.04 0.06 -0.04 1.80 1.88 1x4aA15 ARG 24 HG2 0.08 0.09 0.18 -0.04 1.67 1.99 1x4aA15 ARG 24 HG3 0.16 -0.06 0.17 -0.04 1.67 1.90 1x4aA15 ARG 24 HD2 0.10 0.03 0.04 -0.04 3.22 3.36 1x4aA15 ARG 24 HD3 0.13 -0.02 -0.03 -0.04 3.22 3.26 1x4aA15 ILE 25 H 0.14 0.61 0.40 -0.55 8.25 8.85 1x4aA15 ILE 25 HA 0.26 0.16 0.94 -0.75 4.18 4.79 1x4aA15 ILE 25 HB -0.06 0.03 -0.02 -0.04 1.89 1.80 1x4aA15 ILE 25 HG12 0.12 0.09 0.11 -0.04 1.49 1.77 1x4aA15 ILE 25 HG13 -0.11 -0.15 0.09 -0.04 1.21 0.99 1x4aA15 ILE 25 HG23 0.04 0.01 -0.22 -0.04 0.93 0.72 1x4aA15 ILE 25 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 1x4aA15 TYR 26 H 0.12 0.66 0.34 -0.55 8.29 8.85 1x4aA15 TYR 26 HA -0.53 0.13 1.09 -0.75 4.56 4.50 1x4aA15 TYR 26 HB2 -0.30 -0.07 -0.03 -0.04 3.06 2.62 1x4aA15 TYR 26 HB3 -0.10 0.24 0.11 -0.04 2.98 3.18 1x4aA15 TYR 26 HD2 -0.92 -0.01 -0.13 -0.04 7.15 6.05 1x4aA15 TYR 26 HE2 -0.03 -0.04 -0.10 -0.04 6.85 6.65 1x4aA15 VAL 27 H -0.71 0.67 0.41 -0.55 8.24 8.06 1x4aA15 VAL 27 HA -0.20 0.24 1.10 -0.75 4.13 4.53 1x4aA15 VAL 27 HB -0.19 -0.02 0.10 -0.04 2.12 1.97 1x4aA15 VAL 27 HG13 0.01 0.01 -0.19 -0.04 0.97 0.75 1x4aA15 VAL 27 HG23 0.07 -0.00 -0.21 -0.04 0.95 0.77 1x4aA15 GLY 28 H -0.16 0.75 0.35 -0.55 8.43 8.82 1x4aA15 GLY 28 HA2 -0.19 0.17 0.91 -0.51 4.01 4.39 1x4aA15 GLY 28 HA3 -0.04 0.01 0.32 -0.51 4.01 3.79 1x4aA15 ASN 29 H -0.00 0.12 0.11 -0.55 8.53 8.21 1x4aA15 ASN 29 HA -0.03 -0.00 0.40 -0.75 4.76 4.37 1x4aA15 ASN 29 HB2 0.01 -0.07 -0.32 -0.04 2.88 2.45 1x4aA15 ASN 29 HB3 -0.00 0.39 0.34 -0.04 2.79 3.48 1x4aA15 ASN 29 HD21 0.02 -0.01 -0.18 -0.04 7.03 6.83 1x4aA15 ASN 29 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65 1x4aA15 LEU 30 H -0.06 0.15 0.08 -0.55 8.37 7.99 1x4aA15 LEU 30 HA -0.05 0.23 0.85 -0.75 4.35 4.63 1x4aA15 LEU 30 HB2 -0.05 0.30 -0.00 -0.04 1.64 1.85 1x4aA15 LEU 30 HB3 -0.04 -0.01 -0.03 -0.04 1.64 1.52 1x4aA15 LEU 30 HG -0.05 0.05 -0.53 -0.04 1.64 1.08 1x4aA15 LEU 30 HD13 -0.08 -0.01 -0.23 -0.04 0.93 0.57 1x4aA15 LEU 30 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.71 1x4aA15 PRO 31 HA -0.35 0.17 0.51 -0.51 4.44 4.27 1x4aA15 PRO 31 HB2 0.12 -0.14 -0.09 -0.04 2.28 2.12 1x4aA15 PRO 31 HB3 0.22 0.10 0.05 -0.04 2.02 2.34 1x4aA15 PRO 31 HG2 0.19 -0.06 -0.12 -0.04 2.03 2.00 1x4aA15 PRO 31 HG3 0.32 0.11 -0.05 -0.04 2.03 2.37 1x4aA15 PRO 31 HD2 0.01 0.03 0.10 -0.04 3.68 3.77 1x4aA15 PRO 31 HD3 0.05 0.24 0.12 -0.04 3.65 4.02 1x4aA15 PRO 32 HA -0.01 0.17 0.55 -0.51 4.44 4.63 1x4aA15 PRO 32 HB2 0.02 0.03 0.01 -0.04 2.28 2.29 1x4aA15 PRO 32 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 1x4aA15 PRO 32 HG2 0.07 0.03 0.07 -0.04 2.03 2.15 1x4aA15 PRO 32 HG3 0.04 0.07 0.08 -0.04 2.03 2.17 1x4aA15 PRO 32 HD2 0.09 0.05 0.20 -0.04 3.68 3.99 1x4aA15 PRO 32 HD3 -0.14 0.19 0.23 -0.04 3.65 3.89 1x4aA15 ASP 33 H 0.06 0.11 -0.19 -0.55 8.40 7.83 1x4aA15 ASP 33 HA 0.03 0.25 0.78 -0.75 4.63 4.94 1x4aA15 ASP 33 HB2 0.06 -0.02 0.06 -0.04 2.71 2.77 1x4aA15 ASP 33 HB3 0.07 -0.02 0.15 -0.04 2.70 2.86 1x4aA15 ILE 34 H 0.03 0.30 -0.71 -0.55 8.25 7.31 1x4aA15 ILE 34 HA 0.10 0.08 0.64 -0.75 4.18 4.25 1x4aA15 ILE 34 HB 0.04 0.03 -0.07 -0.04 1.89 1.84 1x4aA15 ILE 34 HG12 -0.05 0.04 -0.12 -0.04 1.49 1.32 1x4aA15 ILE 34 HG13 -0.04 -0.09 -0.05 -0.04 1.21 1.00 1x4aA15 ILE 34 HG23 -0.02 0.03 -0.20 -0.04 0.93 0.70 1x4aA15 ILE 34 HD13 -0.05 0.01 -0.05 -0.04 0.88 0.74 1x4aA15 ARG 35 H 0.02 0.16 0.13 -0.55 8.46 8.21 1x4aA15 ARG 35 HA -0.00 0.34 0.94 -0.75 4.34 4.87 1x4aA15 ARG 35 HB2 0.03 -0.03 0.10 -0.04 1.90 1.95 1x4aA15 ARG 35 HB3 0.00 -0.22 0.06 -0.04 1.80 1.60 1x4aA15 ARG 35 HG2 0.02 0.26 -0.32 -0.04 1.67 1.58 1x4aA15 ARG 35 HG3 0.03 0.05 -0.10 -0.04 1.67 1.61 1x4aA15 ARG 35 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 1x4aA15 ARG 35 HD3 -0.00 -0.07 0.07 -0.04 3.22 3.18 1x4aA15 THR 36 H -0.02 0.29 0.11 -0.55 8.28 8.10 1x4aA15 THR 36 HA -0.04 0.13 0.33 -0.75 4.39 4.05 1x4aA15 THR 36 HB -0.03 0.03 0.00 -0.04 4.32 4.28 1x4aA15 THR 36 HG23 -0.05 0.02 -0.03 -0.04 1.22 1.12 1x4aA15 LYS 37 H -0.01 0.01 -0.44 -0.55 8.42 7.42 1x4aA15 LYS 37 HA -0.03 0.20 0.65 -0.75 4.32 4.39 1x4aA15 LYS 37 HB2 -0.01 0.00 0.06 -0.04 1.87 1.88 1x4aA15 LYS 37 HB3 -0.01 0.04 0.02 -0.04 1.79 1.80 1x4aA15 LYS 37 HG2 -0.03 0.05 -0.03 -0.04 1.46 1.41 1x4aA15 LYS 37 HG3 -0.04 0.00 0.04 -0.04 1.46 1.42 1x4aA15 LYS 37 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.53 1x4aA15 LYS 37 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.63 1x4aA15 LYS 37 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.90 1x4aA15 LYS 37 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.89 1x4aA15 ASP 38 H 0.01 0.08 -0.02 -0.55 8.40 7.92 1x4aA15 ASP 38 HA 0.05 0.08 0.30 -0.75 4.63 4.30 1x4aA15 ASP 38 HB2 0.01 -0.02 0.11 -0.04 2.71 2.78 1x4aA15 ASP 38 HB3 0.12 0.07 0.02 -0.04 2.70 2.87 1x4aA15 ILE 39 H -0.03 0.36 -0.53 -0.55 8.25 7.50 1x4aA15 ILE 39 HA -0.05 0.08 0.40 -0.75 4.18 3.85 1x4aA15 ILE 39 HB -0.02 0.03 -0.08 -0.04 1.89 1.78 1x4aA15 ILE 39 HG12 -0.12 0.02 -0.11 -0.04 1.49 1.23 1x4aA15 ILE 39 HG13 -0.10 -0.04 -0.01 -0.04 1.21 1.02 1x4aA15 ILE 39 HG23 0.11 0.00 -0.17 -0.04 0.93 0.83 1x4aA15 ILE 39 HD13 -0.05 -0.02 -0.30 -0.04 0.88 0.46 1x4aA15 GLU 40 H 0.01 0.18 -0.40 -0.55 8.60 7.84 1x4aA15 GLU 40 HA 0.04 0.00 0.35 -0.75 4.29 3.92 1x4aA15 GLU 40 HB2 -0.03 -0.03 0.12 -0.04 2.09 2.12 1x4aA15 GLU 40 HB3 -0.02 0.05 0.38 -0.04 1.99 2.36 1x4aA15 GLU 40 HG2 -0.08 -0.02 -0.14 -0.04 2.34 2.07 1x4aA15 GLU 40 HG3 0.01 -0.06 -0.28 -0.04 2.34 1.96 1x4aA15 ASP 41 H 0.02 0.52 -0.08 -0.55 8.40 8.32 1x4aA15 ASP 41 HA 0.08 0.04 0.31 -0.75 4.63 4.31 1x4aA15 ASP 41 HB2 0.05 0.07 0.03 -0.04 2.71 2.82 1x4aA15 ASP 41 HB3 0.05 0.02 -0.06 -0.04 2.70 2.67 1x4aA15 VAL 42 H 0.07 0.43 -0.33 -0.55 8.24 7.86 1x4aA15 VAL 42 HA 0.02 -0.00 0.30 -0.75 4.13 3.69 1x4aA15 VAL 42 HB 0.03 0.17 0.16 -0.04 2.12 2.44 1x4aA15 VAL 42 HG13 -0.28 -0.02 -0.13 -0.04 0.97 0.50 1x4aA15 VAL 42 HG23 -0.05 -0.06 0.01 -0.04 0.95 0.80 1x4aA15 PHE 43 H 0.34 0.47 -0.29 -0.55 8.34 8.30 1x4aA15 PHE 43 HA 0.26 0.07 0.49 -0.75 4.62 4.68 1x4aA15 PHE 43 HB2 0.04 0.16 0.09 -0.04 3.15 3.40 1x4aA15 PHE 43 HB3 0.21 -0.09 -0.13 -0.04 3.06 3.01 1x4aA15 PHE 43 HD2 0.18 0.15 -0.04 -0.04 7.28 7.53 1x4aA15 PHE 43 HE2 0.00 -0.03 -0.15 -0.04 7.38 7.16 1x4aA15 PHE 43 HZ -0.03 -0.00 -0.16 -0.04 7.32 7.09 1x4aA15 TYR 44 H 0.36 0.69 -0.03 -0.55 8.29 8.76 1x4aA15 TYR 44 HA 0.18 0.01 0.25 -0.75 4.56 4.25 1x4aA15 TYR 44 HB2 0.08 0.08 0.05 -0.04 3.06 3.22 1x4aA15 TYR 44 HB3 0.07 0.10 0.07 -0.04 2.98 3.18 1x4aA15 TYR 44 HD2 0.04 -0.05 -0.04 -0.04 7.15 7.06 1x4aA15 TYR 44 HE2 0.03 -0.06 0.02 -0.04 6.85 6.80 1x4aA15 LYS 45 H 0.16 0.34 -0.91 -0.55 8.42 7.46 1x4aA15 LYS 45 HA 0.01 -0.03 0.30 -0.75 4.32 3.86 1x4aA15 LYS 45 HB2 -0.11 -0.11 0.08 -0.04 1.87 1.69 1x4aA15 LYS 45 HB3 -0.02 0.08 0.06 -0.04 1.79 1.86 1x4aA15 LYS 45 HG2 -0.10 0.19 0.08 -0.04 1.46 1.60 1x4aA15 LYS 45 HG3 -0.60 -0.05 -0.36 -0.04 1.46 0.40 1x4aA15 LYS 45 HD2 -0.41 -0.07 -0.03 -0.04 1.69 1.14 1x4aA15 LYS 45 HD3 -0.24 -0.09 -0.01 -0.04 1.68 1.30 1x4aA15 LYS 45 HE2 -0.20 -0.13 0.01 -0.04 2.99 2.63 1x4aA15 LYS 45 HE3 -0.12 0.09 0.12 -0.04 2.99 3.04 1x4aA15 TYR 46 H 0.24 0.74 -0.40 -0.55 8.29 8.32 1x4aA15 TYR 46 HA -0.03 0.11 0.79 -0.75 4.56 4.68 1x4aA15 TYR 46 HB2 0.15 0.21 0.14 -0.04 3.06 3.52 1x4aA15 TYR 46 HB3 -0.05 -0.13 -0.07 -0.04 2.98 2.69 1x4aA15 TYR 46 HD2 -0.03 0.03 0.01 -0.04 7.15 7.12 1x4aA15 TYR 46 HE2 -0.13 -0.01 -0.03 -0.04 6.85 6.64 1x4aA15 GLY 47 H 0.26 0.14 -0.07 -0.55 8.43 8.20 1x4aA15 GLY 47 HA2 -0.06 0.17 0.62 -0.51 4.01 4.23 1x4aA15 GLY 47 HA3 0.08 -0.16 0.36 -0.51 4.01 3.78 1x4aA15 ALA 48 H 0.15 0.07 0.19 -0.55 8.40 8.26 1x4aA15 ALA 48 HA -0.01 0.26 0.96 -0.75 4.34 4.80 1x4aA15 ALA 48 HB3 0.06 0.01 0.01 -0.04 1.41 1.44 1x4aA15 ILE 49 H 0.13 0.23 0.17 -0.55 8.25 8.24 1x4aA15 ILE 49 HA -0.26 0.20 1.06 -0.75 4.18 4.43 1x4aA15 ILE 49 HB -0.04 -0.01 0.03 -0.04 1.89 1.84 1x4aA15 ILE 49 HG12 -0.72 0.02 -0.17 -0.04 1.49 0.58 1x4aA15 ILE 49 HG13 -0.13 -0.08 -0.55 -0.04 1.21 0.41 1x4aA15 ILE 49 HG23 -0.22 0.02 -0.08 -0.04 0.93 0.61 1x4aA15 ILE 49 HD13 -0.01 0.04 -0.01 -0.04 0.88 0.85 1x4aA15 ARG 50 H -0.11 1.06 0.40 -0.55 8.46 9.26 1x4aA15 ARG 50 HA -0.00 0.12 0.68 -0.75 4.34 4.38 1x4aA15 ARG 50 HB2 0.01 -0.05 -0.17 -0.04 1.90 1.65 1x4aA15 ARG 50 HB3 -0.02 0.00 -0.08 -0.04 1.80 1.66 1x4aA15 ARG 50 HG2 -0.01 -0.01 -0.21 -0.04 1.67 1.39 1x4aA15 ARG 50 HG3 -0.00 -0.00 0.04 -0.04 1.67 1.66 1x4aA15 ARG 50 HD2 0.02 0.02 -0.10 -0.04 3.22 3.12 1x4aA15 ARG 50 HD3 0.01 -0.00 -0.07 -0.04 3.22 3.12 1x4aA15 ASP 51 H -0.09 0.26 0.26 -0.55 8.40 8.28 1x4aA15 ASP 51 HA -0.05 0.11 0.40 -0.75 4.63 4.34 1x4aA15 ASP 51 HB2 -0.03 0.19 -0.21 -0.04 2.71 2.62 1x4aA15 ASP 51 HB3 -0.03 -0.06 -0.14 -0.04 2.70 2.43 1x4aA15 ILE 52 H -0.05 0.26 0.19 -0.55 8.25 8.10 1x4aA15 ILE 52 HA -0.06 0.34 1.11 -0.75 4.18 4.81 1x4aA15 ILE 52 HB -0.06 -0.04 0.09 -0.04 1.89 1.84 1x4aA15 ILE 52 HG12 -0.18 0.04 -0.00 -0.04 1.49 1.30 1x4aA15 ILE 52 HG13 -0.12 -0.17 -0.64 -0.04 1.21 0.24 1x4aA15 ILE 52 HG23 -0.07 0.04 -0.12 -0.04 0.93 0.74 1x4aA15 ILE 52 HD13 -0.08 0.03 -0.03 -0.04 0.88 0.76 1x4aA15 ASP 53 H 0.03 0.59 0.31 -0.55 8.40 8.78 1x4aA15 ASP 53 HA -0.02 0.23 1.08 -0.75 4.63 5.16 1x4aA15 ASP 53 HB2 0.06 -0.05 0.16 -0.04 2.71 2.84 1x4aA15 ASP 53 HB3 0.00 0.05 -0.03 -0.04 2.70 2.68 1x4aA15 LEU 54 H -0.05 0.27 0.14 -0.55 8.37 8.18 1x4aA15 LEU 54 HA -0.11 0.18 1.20 -0.75 4.35 4.87 1x4aA15 LEU 54 HB2 -0.08 -0.04 -0.13 -0.04 1.64 1.34 1x4aA15 LEU 54 HB3 -0.07 -0.03 0.05 -0.04 1.64 1.55 1x4aA15 LEU 54 HG -0.16 0.07 -0.46 -0.04 1.64 1.04 1x4aA15 LEU 54 HD13 -0.12 0.04 -0.26 -0.04 0.93 0.54 1x4aA15 LEU 54 HD23 -0.06 0.00 -0.14 -0.04 0.89 0.65 1x4aA15 LYS 55 H -0.51 0.51 0.32 -0.55 8.42 8.18 1x4aA15 LYS 55 HA -0.19 0.09 0.57 -0.75 4.32 4.05 1x4aA15 LYS 55 HB2 -2.13 0.01 0.20 -0.04 1.87 -0.09 1x4aA15 LYS 55 HB3 -0.47 0.05 -0.03 -0.04 1.79 1.30 1x4aA15 LYS 55 HG2 0.33 0.01 -0.03 -0.04 1.46 1.73 1x4aA15 LYS 55 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.40 1x4aA15 LYS 55 HD2 -0.08 -0.13 -0.34 -0.04 1.69 1.10 1x4aA15 LYS 55 HD3 0.16 0.02 -0.09 -0.04 1.68 1.73 1x4aA15 LYS 55 HE2 0.04 -0.02 -0.10 -0.04 2.99 2.87 1x4aA15 LYS 55 HE3 0.13 0.02 -0.07 -0.04 2.99 3.02 1x4aA15 ASN 56 H -0.56 0.03 0.17 -0.55 8.53 7.62 1x4aA15 ASN 56 HA -0.10 -0.02 0.41 -0.75 4.76 4.30 1x4aA15 ASN 56 HB2 -0.12 -0.07 -0.37 -0.04 2.88 2.29 1x4aA15 ASN 56 HB3 -0.06 0.05 0.16 -0.04 2.79 2.90 1x4aA15 ASN 56 HD21 -0.02 0.04 -0.08 -0.04 7.03 6.92 1x4aA15 ASN 56 HD22 -0.02 0.04 0.02 -0.04 7.74 7.74 1x4aA15 ARG 57 H 0.06 0.32 0.09 -0.55 8.46 8.37 1x4aA15 ARG 57 HA 0.02 -0.01 0.38 -0.75 4.34 3.98 1x4aA15 ARG 57 HB2 0.00 0.30 -0.46 -0.04 1.90 1.70 1x4aA15 ARG 57 HB3 0.06 -0.07 -0.17 -0.04 1.80 1.59 1x4aA15 ARG 57 HG2 0.02 -0.17 0.19 -0.04 1.67 1.67 1x4aA15 ARG 57 HG3 0.01 0.09 0.16 -0.04 1.67 1.88 1x4aA15 ARG 57 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 1x4aA15 ARG 57 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.14 1x4aA15 ARG 58 H 0.04 0.03 0.11 -0.55 8.46 8.08 1x4aA15 ARG 58 HA 0.04 -0.06 0.38 -0.75 4.34 3.95 1x4aA15 ARG 58 HB2 0.09 -0.01 -0.43 -0.04 1.90 1.50 1x4aA15 ARG 58 HB3 0.07 0.15 0.08 -0.04 1.80 2.06 1x4aA15 ARG 58 HG2 0.04 -0.05 0.09 -0.04 1.67 1.70 1x4aA15 ARG 58 HG3 0.04 -0.03 0.09 -0.04 1.67 1.72 1x4aA15 ARG 58 HD2 0.06 0.05 -0.05 -0.04 3.22 3.23 1x4aA15 ARG 58 HD3 0.03 -0.02 -0.00 -0.04 3.22 3.19 1x4aA15 GLY 59 H 0.04 -0.02 0.14 -0.55 8.43 8.04 1x4aA15 GLY 59 HA2 0.03 0.02 0.33 -0.51 4.01 3.89 1x4aA15 GLY 59 HA3 0.03 -0.05 0.36 -0.51 4.01 3.84 1x4aA15 GLY 60 H 0.03 -0.02 0.14 -0.55 8.43 8.02 1x4aA15 GLY 60 HA2 0.02 -0.04 0.38 -0.51 4.01 3.85 1x4aA15 GLY 60 HA3 0.03 0.14 0.55 -0.51 4.01 4.22 1x4aA15 PRO 61 HA 0.01 0.15 0.55 -0.51 4.44 4.64 1x4aA15 PRO 61 HB2 0.00 -0.06 0.10 -0.04 2.28 2.28 1x4aA15 PRO 61 HB3 -0.04 0.07 0.15 -0.04 2.02 2.16 1x4aA15 PRO 61 HG2 0.02 -0.04 0.11 -0.04 2.03 2.08 1x4aA15 PRO 61 HG3 -0.00 0.04 0.12 -0.04 2.03 2.14 1x4aA15 PRO 61 HD2 0.02 0.11 0.23 -0.04 3.68 4.00 1x4aA15 PRO 61 HD3 0.01 0.06 0.22 -0.04 3.65 3.90 1x4aA15 PRO 62 HA 0.11 0.03 0.63 -0.51 4.44 4.69 1x4aA15 PRO 62 HB2 -0.05 -0.02 -0.07 -0.04 2.28 2.11 1x4aA15 PRO 62 HB3 -0.02 0.01 0.09 -0.04 2.02 2.05 1x4aA15 PRO 62 HG2 -0.04 0.08 -0.21 -0.04 2.03 1.83 1x4aA15 PRO 62 HG3 -0.02 0.01 -0.07 -0.04 2.03 1.91 1x4aA15 PRO 62 HD2 -0.05 0.24 0.21 -0.04 3.68 4.04 1x4aA15 PRO 62 HD3 -0.02 0.11 0.17 -0.04 3.65 3.87 1x4aA15 PHE 63 H -0.16 0.05 0.33 -0.55 8.34 8.01 1x4aA15 PHE 63 HA -0.18 0.33 1.04 -0.75 4.62 5.06 1x4aA15 PHE 63 HB2 -0.14 0.05 0.11 -0.04 3.15 3.14 1x4aA15 PHE 63 HB3 0.00 0.02 -0.00 -0.04 3.06 3.04 1x4aA15 PHE 63 HD2 0.20 0.12 0.04 -0.04 7.28 7.60 1x4aA15 PHE 63 HE2 0.14 0.11 0.01 -0.04 7.38 7.60 1x4aA15 PHE 63 HZ 0.08 0.04 -0.02 -0.04 7.32 7.38 1x4aA15 ALA 64 H -0.27 0.60 0.40 -0.55 8.40 8.58 1x4aA15 ALA 64 HA 0.05 0.13 0.86 -0.75 4.34 4.64 1x4aA15 ALA 64 HB3 -0.09 -0.01 -0.18 -0.04 1.41 1.09 1x4aA15 PHE 65 H 0.26 0.66 0.46 -0.55 8.34 9.17 1x4aA15 PHE 65 HA -0.04 0.26 1.23 -0.75 4.62 5.32 1x4aA15 PHE 65 HB2 0.01 -0.09 0.15 -0.04 3.15 3.18 1x4aA15 PHE 65 HB3 0.03 0.04 0.01 -0.04 3.06 3.10 1x4aA15 PHE 65 HD2 0.13 0.03 -0.13 -0.04 7.28 7.27 1x4aA15 PHE 65 HE2 0.30 -0.00 -0.10 -0.04 7.38 7.53 1x4aA15 PHE 65 HZ 0.18 -0.01 -0.07 -0.04 7.32 7.38 1x4aA15 VAL 66 H -0.05 0.67 0.35 -0.55 8.24 8.66 1x4aA15 VAL 66 HA -0.20 0.20 1.15 -0.75 4.13 4.51 1x4aA15 VAL 66 HB -0.62 -0.01 0.10 -0.04 2.12 1.55 1x4aA15 VAL 66 HG13 -0.81 0.01 -0.12 -0.04 0.97 -0.00 1x4aA15 VAL 66 HG23 -0.52 0.02 -0.31 -0.04 0.95 0.10 1x4aA15 GLU 67 H -0.17 0.66 0.37 -0.55 8.60 8.92 1x4aA15 GLU 67 HA 0.01 0.22 0.98 -0.75 4.29 4.75 1x4aA15 GLU 67 HB2 -0.02 0.02 0.00 -0.04 2.09 2.06 1x4aA15 GLU 67 HB3 -0.05 -0.18 0.16 -0.04 1.99 1.88 1x4aA15 GLU 67 HG2 0.01 -0.00 -0.11 -0.04 2.34 2.20 1x4aA15 GLU 67 HG3 0.04 0.05 -0.04 -0.04 2.34 2.35 1x4aA15 PHE 68 H 0.17 0.44 0.20 -0.55 8.34 8.61 1x4aA15 PHE 68 HA 0.00 0.18 0.98 -0.75 4.62 5.02 1x4aA15 PHE 68 HB2 0.02 0.13 0.24 -0.04 3.15 3.50 1x4aA15 PHE 68 HB3 0.01 -0.04 0.12 -0.04 3.06 3.11 1x4aA15 PHE 68 HD2 -0.01 0.11 0.12 -0.04 7.28 7.46 1x4aA15 PHE 68 HE2 0.02 -0.03 -0.15 -0.04 7.38 7.18 1x4aA15 PHE 68 HZ 0.32 0.03 -0.13 -0.04 7.32 7.50 1x4aA15 GLU 69 H 0.22 0.22 0.16 -0.55 8.60 8.66 1x4aA15 GLU 69 HA 0.07 0.14 0.47 -0.75 4.29 4.22 1x4aA15 GLU 69 HB2 0.09 -0.05 0.09 -0.04 2.09 2.18 1x4aA15 GLU 69 HB3 0.05 0.03 0.02 -0.04 1.99 2.05 1x4aA15 GLU 69 HG2 0.06 -0.05 -0.17 -0.04 2.34 2.14 1x4aA15 GLU 69 HG3 0.06 0.02 -0.07 -0.04 2.34 2.30 1x4aA15 ASP 70 H 0.12 0.09 0.02 -0.55 8.40 8.08 1x4aA15 ASP 70 HA 0.03 0.36 0.97 -0.75 4.63 5.23 1x4aA15 ASP 70 HB2 0.00 -0.03 0.06 -0.04 2.71 2.70 1x4aA15 ASP 70 HB3 -0.02 -0.14 0.01 -0.04 2.70 2.51 1x4aA15 PRO 71 HA 0.01 0.07 0.59 -0.51 4.44 4.61 1x4aA15 PRO 71 HB2 -0.04 0.10 -0.03 -0.04 2.28 2.27 1x4aA15 PRO 71 HB3 -0.01 0.05 0.03 -0.04 2.02 2.04 1x4aA15 PRO 71 HG2 -0.03 0.06 0.10 -0.04 2.03 2.12 1x4aA15 PRO 71 HG3 -0.01 0.14 0.05 -0.04 2.03 2.17 1x4aA15 PRO 71 HD2 -0.01 0.08 0.24 -0.04 3.68 3.95 1x4aA15 PRO 71 HD3 0.01 0.30 0.21 -0.04 3.65 4.13 1x4aA15 ARG 72 H -0.05 0.22 0.04 -0.55 8.46 8.12 1x4aA15 ARG 72 HA -0.09 0.11 0.34 -0.75 4.34 3.94 1x4aA15 ARG 72 HB2 -0.06 -0.04 0.05 -0.04 1.90 1.81 1x4aA15 ARG 72 HB3 -0.07 0.09 0.01 -0.04 1.80 1.79 1x4aA15 ARG 72 HG2 -0.05 0.03 0.08 -0.04 1.67 1.69 1x4aA15 ARG 72 HG3 -0.04 -0.02 0.10 -0.04 1.67 1.67 1x4aA15 ARG 72 HD2 -0.03 0.02 0.02 -0.04 3.22 3.18 1x4aA15 ARG 72 HD3 -0.04 0.04 0.02 -0.04 3.22 3.20 1x4aA15 ASP 73 H -0.13 0.03 -0.50 -0.55 8.40 7.25 1x4aA15 ASP 73 HA -0.21 0.16 0.51 -0.75 4.63 4.33 1x4aA15 ASP 73 HB2 -0.17 -0.07 0.04 -0.04 2.71 2.46 1x4aA15 ASP 73 HB3 -0.44 0.05 -0.13 -0.04 2.70 2.14 1x4aA15 ALA 74 H -0.28 0.21 -0.10 -0.55 8.40 7.68 1x4aA15 ALA 74 HA -1.04 0.04 0.39 -0.75 4.34 2.98 1x4aA15 ALA 74 HB3 0.11 0.08 0.22 -0.04 1.41 1.79 1x4aA15 GLU 75 H -0.18 0.45 -0.59 -0.55 8.60 7.74 1x4aA15 GLU 75 HA 0.01 0.09 0.61 -0.75 4.29 4.24 1x4aA15 GLU 75 HB2 -0.26 0.09 0.12 -0.04 2.09 2.00 1x4aA15 GLU 75 HB3 -0.46 0.00 -0.02 -0.04 1.99 1.47 1x4aA15 GLU 75 HG2 0.21 -0.09 -0.12 -0.04 2.34 2.29 1x4aA15 GLU 75 HG3 -0.06 0.02 -0.22 -0.04 2.34 2.04 1x4aA15 ASP 76 H -0.27 0.48 0.12 -0.55 8.40 8.18 1x4aA15 ASP 76 HA -0.20 0.02 0.33 -0.75 4.63 4.02 1x4aA15 ASP 76 HB2 -0.19 0.02 0.23 -0.04 2.71 2.72 1x4aA15 ASP 76 HB3 -0.06 0.02 0.01 -0.04 2.70 2.63 1x4aA15 ALA 77 H -0.46 0.30 -0.92 -0.55 8.40 6.78 1x4aA15 ALA 77 HA -1.41 0.07 0.58 -0.75 4.34 2.83 1x4aA15 ALA 77 HB3 -0.38 0.07 0.02 -0.04 1.41 1.08 1x4aA15 VAL 78 H -0.15 0.42 0.05 -0.55 8.24 8.01 1x4aA15 VAL 78 HA -0.02 -0.08 0.23 -0.75 4.13 3.51 1x4aA15 VAL 78 HB -0.35 0.21 0.20 -0.04 2.12 2.14 1x4aA15 VAL 78 HG13 -0.35 0.02 -0.06 -0.04 0.97 0.55 1x4aA15 VAL 78 HG23 -0.53 -0.01 -0.19 -0.04 0.95 0.17 1x4aA15 TYR 79 H 0.08 0.68 -0.66 -0.55 8.29 7.83 1x4aA15 TYR 79 HA -0.06 0.02 0.44 -0.75 4.56 4.21 1x4aA15 TYR 79 HB2 -0.09 0.07 -0.06 -0.04 3.06 2.94 1x4aA15 TYR 79 HB3 -0.03 0.01 -0.08 -0.04 2.98 2.83 1x4aA15 TYR 79 HD2 -0.02 -0.01 -0.11 -0.04 7.15 6.96 1x4aA15 TYR 79 HE2 0.09 -0.03 -0.04 -0.04 6.85 6.83 1x4aA15 GLY 80 H 0.02 0.37 -0.01 -0.55 8.43 8.26 1x4aA15 GLY 80 HA2 0.08 0.02 0.41 -0.51 4.01 4.01 1x4aA15 GLY 80 HA3 0.15 -0.03 0.37 -0.51 4.01 3.99 1x4aA15 ARG 81 H -0.08 0.35 0.05 -0.55 8.46 8.23 1x4aA15 ARG 81 HA -0.12 -0.04 0.19 -0.75 4.34 3.61 1x4aA15 ARG 81 HB2 -0.06 0.02 -0.17 -0.04 1.90 1.64 1x4aA15 ARG 81 HB3 -0.20 -0.10 -0.13 -0.04 1.80 1.32 1x4aA15 ARG 81 HG2 -0.25 0.05 -0.00 -0.04 1.67 1.43 1x4aA15 ARG 81 HG3 -0.71 -0.09 -0.17 -0.04 1.67 0.66 1x4aA15 ARG 81 HD2 -0.47 0.00 -0.06 -0.04 3.22 2.65 1x4aA15 ARG 81 HD3 -0.31 0.07 -0.09 -0.04 3.22 2.84 1x4aA15 ASP 82 H -0.01 0.31 -0.59 -0.55 8.40 7.57 1x4aA15 ASP 82 HA 0.02 -0.44 0.46 -0.75 4.63 3.92 1x4aA15 ASP 82 HB2 -0.02 0.28 0.34 -0.04 2.71 3.27 1x4aA15 ASP 82 HB3 -0.02 0.29 0.25 -0.04 2.70 3.17 1x4aA15 GLY 83 H 0.06 -0.06 0.45 -0.55 8.43 8.34 1x4aA15 GLY 83 HA2 0.05 -0.05 0.43 -0.51 4.01 3.93 1x4aA15 GLY 83 HA3 0.04 0.14 0.95 -0.51 4.01 4.64 1x4aA15 TYR 84 H 0.16 -0.00 0.34 -0.55 8.29 8.23 1x4aA15 TYR 84 HA 0.02 0.17 0.86 -0.75 4.56 4.84 1x4aA15 TYR 84 HB2 -0.02 0.19 0.09 -0.04 3.06 3.28 1x4aA15 TYR 84 HB3 -0.01 -0.11 0.09 -0.04 2.98 2.90 1x4aA15 TYR 84 HD2 -0.01 0.02 -0.03 -0.04 7.15 7.10 1x4aA15 TYR 84 HE2 0.06 -0.04 -0.04 -0.04 6.85 6.79 1x4aA15 ASP 85 H -0.49 0.20 0.12 -0.55 8.40 7.68 1x4aA15 ASP 85 HA -0.17 0.34 1.03 -0.75 4.63 5.07 1x4aA15 ASP 85 HB2 -0.08 0.05 -0.12 -0.04 2.71 2.52 1x4aA15 ASP 85 HB3 -0.15 -0.05 0.13 -0.04 2.70 2.59 1x4aA15 TYR 86 H -0.10 0.73 0.19 -0.55 8.29 8.56 1x4aA15 TYR 86 HA -0.28 0.14 0.99 -0.75 4.56 4.66 1x4aA15 TYR 86 HB2 -0.25 0.02 -0.11 -0.04 3.06 2.68 1x4aA15 TYR 86 HB3 -0.07 0.09 0.05 -0.04 2.98 3.01 1x4aA15 TYR 86 HD2 0.12 0.04 -0.11 -0.04 7.15 7.15 1x4aA15 TYR 86 HE2 0.07 0.01 -0.05 -0.04 6.85 6.84 1x4aA15 ASP 87 H -0.53 0.21 0.15 -0.55 8.40 7.68 1x4aA15 ASP 87 HA -0.30 0.05 0.33 -0.75 4.63 3.96 1x4aA15 ASP 87 HB2 -0.23 -0.04 -0.37 -0.04 2.71 2.04 1x4aA15 ASP 87 HB3 0.05 0.06 0.20 -0.04 2.70 2.97 1x4aA15 GLY 88 H -0.15 0.05 -0.72 -0.55 8.43 7.07 1x4aA15 GLY 88 HA2 -0.11 0.00 0.16 -0.51 4.01 3.55 1x4aA15 GLY 88 HA3 -0.16 0.12 0.52 -0.51 4.01 3.99 1x4aA15 TYR 89 H 0.06 0.44 -0.53 -0.55 8.29 7.71 1x4aA15 TYR 89 HA -0.02 0.08 0.69 -0.75 4.56 4.55 1x4aA15 TYR 89 HB2 0.02 0.10 0.07 -0.04 3.06 3.21 1x4aA15 TYR 89 HB3 0.02 0.11 -0.14 -0.04 2.98 2.93 1x4aA15 TYR 89 HD2 0.01 -0.03 0.03 -0.04 7.15 7.12 1x4aA15 TYR 89 HE2 0.01 -0.04 0.01 -0.04 6.85 6.78 1x4aA15 ARG 90 H 0.21 0.08 0.17 -0.55 8.46 8.37 1x4aA15 ARG 90 HA 0.02 0.19 0.82 -0.75 4.34 4.62 1x4aA15 ARG 90 HB2 0.04 0.09 0.07 -0.04 1.90 2.06 1x4aA15 ARG 90 HB3 0.04 -0.03 0.08 -0.04 1.80 1.85 1x4aA15 ARG 90 HG2 0.11 -0.05 0.18 -0.04 1.67 1.86 1x4aA15 ARG 90 HG3 0.05 0.00 -0.05 -0.04 1.67 1.64 1x4aA15 ARG 90 HD2 0.06 -0.02 0.02 -0.04 3.22 3.24 1x4aA15 ARG 90 HD3 0.05 0.02 0.04 -0.04 3.22 3.29 1x4aA15 LEU 91 H 0.04 0.50 0.41 -0.55 8.37 8.78 1x4aA15 LEU 91 HA 0.02 0.57 1.16 -0.75 4.35 5.35 1x4aA15 LEU 91 HB2 0.10 -0.12 0.03 -0.04 1.64 1.62 1x4aA15 LEU 91 HB3 0.04 -0.01 0.08 -0.04 1.64 1.71 1x4aA15 LEU 91 HG 0.05 -0.02 -0.25 -0.04 1.64 1.38 1x4aA15 LEU 91 HD13 0.11 -0.06 -0.12 -0.04 0.93 0.82 1x4aA15 LEU 91 HD23 0.03 0.01 -0.06 -0.04 0.89 0.84 1x4aA15 ARG 92 H 0.01 0.71 0.23 -0.55 8.46 8.85 1x4aA15 ARG 92 HA 0.03 0.14 1.03 -0.75 4.34 4.79 1x4aA15 ARG 92 HB2 0.03 -0.04 -0.07 -0.04 1.90 1.78 1x4aA15 ARG 92 HB3 0.05 -0.02 -0.03 -0.04 1.80 1.76 1x4aA15 ARG 92 HG2 0.03 0.06 0.05 -0.04 1.67 1.77 1x4aA15 ARG 92 HG3 0.03 0.04 -0.25 -0.04 1.67 1.44 1x4aA15 ARG 92 HD2 0.04 -0.05 -0.07 -0.04 3.22 3.09 1x4aA15 ARG 92 HD3 0.04 -0.00 -0.06 -0.04 3.22 3.16 1x4aA15 VAL 93 H 0.03 0.16 0.12 -0.55 8.24 8.00 1x4aA15 VAL 93 HA 0.02 0.26 1.06 -0.75 4.13 4.72 1x4aA15 VAL 93 HB 0.02 0.08 0.04 -0.04 2.12 2.22 1x4aA15 VAL 93 HG13 0.14 -0.02 -0.13 -0.04 0.97 0.92 1x4aA15 VAL 93 HG23 0.08 0.00 -0.31 -0.04 0.95 0.68 1x4aA15 GLU 94 H 0.04 0.78 0.42 -0.55 8.60 9.29 1x4aA15 GLU 94 HA -0.10 0.11 0.61 -0.75 4.29 4.15 1x4aA15 GLU 94 HB2 0.05 -0.04 0.13 -0.04 2.09 2.19 1x4aA15 GLU 94 HB3 0.04 0.09 -0.25 -0.04 1.99 1.83 1x4aA15 GLU 94 HG2 0.19 0.01 -0.14 -0.04 2.34 2.36 1x4aA15 GLU 94 HG3 0.14 0.04 -0.32 -0.04 2.34 2.15 1x4aA15 PHE 95 H 0.07 0.13 0.15 -0.55 8.34 8.13 1x4aA15 PHE 95 HA 0.11 0.07 0.61 -0.75 4.62 4.66 1x4aA15 PHE 95 HB2 0.07 -0.04 0.07 -0.04 3.15 3.21 1x4aA15 PHE 95 HB3 0.07 0.12 -0.10 -0.04 3.06 3.11 1x4aA15 PHE 95 HD2 0.10 0.12 -0.01 -0.04 7.28 7.44 1x4aA15 PHE 95 HE2 0.10 -0.06 -0.14 -0.04 7.38 7.24 1x4aA15 PHE 95 HZ -0.01 -0.08 -0.15 -0.04 7.32 7.04 1x4aA15 PRO 96 HA 0.05 0.02 0.53 -0.51 4.44 4.53 1x4aA15 PRO 96 HB2 0.18 0.03 -0.01 -0.04 2.28 2.45 1x4aA15 PRO 96 HB3 0.37 0.00 0.01 -0.04 2.02 2.37 1x4aA15 PRO 96 HG2 0.21 0.03 0.08 -0.04 2.03 2.31 1x4aA15 PRO 96 HG3 0.40 -0.00 -0.10 -0.04 2.03 2.29 1x4aA15 PRO 96 HD2 0.35 0.10 0.18 -0.04 3.68 4.27 1x4aA15 PRO 96 HD3 0.37 0.05 0.32 -0.04 3.65 4.35 1x4aA15 ARG 97 H 0.02 0.17 0.20 -0.55 8.46 8.29 1x4aA15 ARG 97 HA 0.04 0.08 0.31 -0.75 4.34 4.02 1x4aA15 ARG 97 HB2 0.02 0.05 0.10 -0.04 1.90 2.03 1x4aA15 ARG 97 HB3 -0.01 -0.12 0.10 -0.04 1.80 1.74 1x4aA15 ARG 97 HG2 0.00 -0.04 -0.11 -0.04 1.67 1.48 1x4aA15 ARG 97 HG3 0.01 0.08 -0.30 -0.04 1.67 1.42 1x4aA15 ARG 97 HD2 0.04 0.02 -0.01 -0.04 3.22 3.22 1x4aA15 ARG 97 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 1x4aA15 SER 98 H -0.01 -0.00 -0.06 -0.55 8.46 7.85 1x4aA15 SER 98 HA -0.00 -0.05 0.32 -0.75 4.49 4.01 1x4aA15 SER 98 HB2 0.03 0.01 -0.41 -0.04 3.95 3.55 1x4aA15 SER 98 HB3 0.01 0.11 0.18 -0.04 3.93 4.19 1x4aA15 GLY 99 H -0.01 0.19 0.07 -0.55 8.43 8.14 1x4aA15 GLY 99 HA2 -0.00 0.12 0.58 -0.51 4.01 4.20 1x4aA15 GLY 99 HA3 -0.00 0.02 0.20 -0.51 4.01 3.72 1x4aA15 ARG 100 H -0.01 0.30 0.13 -0.55 8.46 8.33 1x4aA15 ARG 100 HA -0.01 0.05 0.51 -0.75 4.34 4.13 1x4aA15 ARG 100 HB2 -0.01 -0.08 -0.27 -0.04 1.90 1.50 1x4aA15 ARG 100 HB3 -0.01 0.10 -0.09 -0.04 1.80 1.75 1x4aA15 ARG 100 HG2 -0.01 0.01 0.11 -0.04 1.67 1.74 1x4aA15 ARG 100 HG3 -0.01 0.19 0.32 -0.04 1.67 2.13 1x4aA15 ARG 100 HD2 -0.01 -0.05 -0.07 -0.04 3.22 3.04 1x4aA15 ARG 100 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1x4aA15 GLY 101 H -0.01 0.15 0.14 -0.55 8.43 8.17 1x4aA15 GLY 101 HA2 -0.00 0.17 0.84 -0.51 4.01 4.51 1x4aA15 GLY 101 HA3 -0.00 0.04 0.29 -0.51 4.01 3.83 1x4aA15 THR 102 H -0.00 0.03 0.15 -0.55 8.28 7.90 1x4aA15 THR 102 HA -0.00 0.23 0.91 -0.75 4.39 4.77 1x4aA15 THR 102 HB -0.00 -0.06 0.15 -0.04 4.32 4.37 1x4aA15 THR 102 HG23 -0.00 0.00 -0.11 -0.04 1.22 1.07 1x4aA15 GLY 103 H -0.00 -0.00 0.14 -0.55 8.43 8.02 1x4aA15 GLY 103 HA2 -0.00 0.01 0.35 -0.51 4.01 3.85 1x4aA15 GLY 103 HA3 -0.00 0.02 0.32 -0.51 4.01 3.84 1x4aA15 SER 104 H -0.00 0.07 0.01 -0.55 8.46 8.00 1x4aA15 SER 104 HA -0.00 0.03 0.42 -0.75 4.49 4.18 1x4aA15 SER 104 HB2 -0.00 -0.03 0.11 -0.04 3.95 3.98 1x4aA15 SER 104 HB3 -0.00 0.18 -0.07 -0.04 3.93 4.00 1x4aA15 GLY 105 H -0.00 0.09 0.02 -0.55 8.43 8.00 1x4aA15 GLY 105 HA2 -0.00 0.11 0.58 -0.51 4.01 4.19 1x4aA15 GLY 105 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 1x4aA15 PRO 106 HA -0.00 0.05 0.55 -0.51 4.44 4.53 1x4aA15 PRO 106 HB2 -0.00 0.00 0.11 -0.04 2.28 2.35 1x4aA15 PRO 106 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 1x4aA15 PRO 106 HG2 -0.00 0.03 0.12 -0.04 2.03 2.14 1x4aA15 PRO 106 HG3 -0.00 0.02 0.10 -0.04 2.03 2.10 1x4aA15 PRO 106 HD2 -0.00 0.12 0.16 -0.04 3.68 3.91 1x4aA15 PRO 106 HD3 -0.00 0.08 0.20 -0.04 3.65 3.89 1x4aA15 SER 107 H -0.00 0.20 0.18 -0.55 8.46 8.29 1x4aA15 SER 107 HA -0.00 0.02 0.31 -0.75 4.49 4.06 1x4aA15 SER 107 HB2 -0.00 0.12 -0.42 -0.04 3.95 3.61 1x4aA15 SER 107 HB3 -0.00 -0.12 0.05 -0.04 3.93 3.81 1x4aA15 SER 108 H -0.00 0.09 0.08 -0.55 8.46 8.08 1x4aA15 SER 108 HA -0.00 0.07 0.34 -0.75 4.49 4.14 1x4aA15 SER 108 HB2 -0.00 0.02 0.10 -0.04 3.95 4.03 1x4aA15 SER 108 HB3 -0.00 -0.04 0.11 -0.04 3.93 3.96 1x4aA15 GLY 109 H -0.00 0.08 -0.08 -0.55 8.43 7.88 1x4aA15 GLY 109 HA2 -0.00 0.19 0.12 -0.51 4.01 3.81 1x4aA15 GLY 109 HA3 -0.00 0.09 0.20 -0.51 4.01 3.79