============================================================================= 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 0.793 4.005 -3.598 -99.200 -91.000 PHE 43 1.000 -2.295 -1.575 5.350 -99.200 -91.000 TYR 44 0.840 -2.438 -11.411 9.879 -99.200 -91.000 TYR 46 0.840 -7.226 -1.787 9.909 -99.200 -91.000 PHE 63 1.000 6.553 2.538 -6.148 -99.200 -91.000 PHE 65 1.000 0.455 -0.145 -6.236 -99.200 -91.000 PHE 68 1.000 -6.373 -5.403 3.662 -99.200 -91.000 TYR 79 0.840 -13.088 5.278 3.332 -99.200 -91.000 TYR 84 0.840 0.365 3.091 11.545 -99.200 -91.000 TYR 86 0.840 6.805 1.152 10.184 -99.200 -91.000 TYR 89 0.840 10.921 6.736 9.502 -99.200 -91.000 PHE 95 1.000 -9.457 2.162 -2.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4aA8 GLY 1 HA2 0.00 -0.06 0.21 -0.51 4.01 3.65 1x4aA8 GLY 1 HA3 0.00 -0.04 0.14 -0.51 4.01 3.60 1x4aA8 SER 2 H 0.00 0.25 0.16 -0.55 8.46 8.33 1x4aA8 SER 2 HA 0.00 0.09 0.48 -0.75 4.49 4.31 1x4aA8 SER 2 HB2 0.00 -0.06 -0.14 -0.04 3.95 3.71 1x4aA8 SER 2 HB3 0.00 -0.04 0.03 -0.04 3.93 3.88 1x4aA8 SER 3 H 0.00 0.35 0.23 -0.55 8.46 8.49 1x4aA8 SER 3 HA 0.00 0.08 0.40 -0.75 4.49 4.22 1x4aA8 SER 3 HB2 0.00 -0.05 -0.27 -0.04 3.95 3.59 1x4aA8 SER 3 HB3 0.00 -0.04 0.02 -0.04 3.93 3.88 1x4aA8 GLY 4 H 0.00 0.23 0.10 -0.55 8.43 8.21 1x4aA8 GLY 4 HA2 0.00 0.05 0.47 -0.51 4.01 4.02 1x4aA8 GLY 4 HA3 0.00 0.07 0.39 -0.51 4.01 3.96 1x4aA8 SER 5 H 0.00 0.33 0.20 -0.55 8.46 8.44 1x4aA8 SER 5 HA 0.00 0.05 0.46 -0.75 4.49 4.24 1x4aA8 SER 5 HB2 0.00 -0.09 -0.23 -0.04 3.95 3.59 1x4aA8 SER 5 HB3 0.00 0.15 0.04 -0.04 3.93 4.09 1x4aA8 SER 6 H 0.00 0.10 0.16 -0.55 8.46 8.18 1x4aA8 SER 6 HA 0.00 0.15 0.69 -0.75 4.49 4.58 1x4aA8 SER 6 HB2 0.00 -0.03 0.12 -0.04 3.95 4.00 1x4aA8 SER 6 HB3 0.01 0.02 -0.01 -0.04 3.93 3.91 1x4aA8 GLY 7 H 0.01 0.27 0.23 -0.55 8.43 8.39 1x4aA8 GLY 7 HA2 0.01 0.12 0.63 -0.51 4.01 4.26 1x4aA8 GLY 7 HA3 0.01 0.07 0.27 -0.51 4.01 3.84 1x4aA8 MET 8 H 0.01 0.20 0.01 -0.55 8.47 8.14 1x4aA8 MET 8 HA 0.01 0.12 0.69 -0.75 4.52 4.59 1x4aA8 MET 8 HB2 0.01 -0.06 -0.13 -0.04 2.15 1.92 1x4aA8 MET 8 HB3 0.01 0.02 0.17 -0.04 2.03 2.20 1x4aA8 MET 8 HG2 0.01 -0.01 0.02 -0.04 2.63 2.61 1x4aA8 MET 8 HG3 0.01 0.02 0.14 -0.04 2.56 2.69 1x4aA8 MET 8 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 1x4aA8 SER 9 H 0.01 0.28 0.09 -0.55 8.46 8.29 1x4aA8 SER 9 HA 0.02 0.05 0.42 -0.75 4.49 4.22 1x4aA8 SER 9 HB2 0.02 -0.10 -0.40 -0.04 3.95 3.42 1x4aA8 SER 9 HB3 0.02 0.08 -0.07 -0.04 3.93 3.91 1x4aA8 GLY 10 H 0.01 0.17 0.07 -0.55 8.43 8.14 1x4aA8 GLY 10 HA2 0.01 0.19 0.89 -0.51 4.01 4.59 1x4aA8 GLY 10 HA3 0.01 -0.06 0.41 -0.51 4.01 3.86 1x4aA8 GLY 11 H 0.01 0.05 0.14 -0.55 8.43 8.08 1x4aA8 GLY 11 HA2 0.01 0.20 0.66 -0.51 4.01 4.37 1x4aA8 GLY 11 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 1x4aA8 GLY 12 H 0.01 0.15 0.05 -0.55 8.43 8.09 1x4aA8 GLY 12 HA2 0.01 0.18 0.89 -0.51 4.01 4.58 1x4aA8 GLY 12 HA3 0.02 0.09 0.38 -0.51 4.01 3.99 1x4aA8 VAL 13 H 0.00 0.10 -0.01 -0.55 8.24 7.78 1x4aA8 VAL 13 HA 0.00 0.13 0.73 -0.75 4.13 4.23 1x4aA8 VAL 13 HB -0.00 -0.02 0.08 -0.04 2.12 2.13 1x4aA8 VAL 13 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 1x4aA8 VAL 13 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 1x4aA8 ILE 14 H 0.00 0.04 0.12 -0.55 8.25 7.85 1x4aA8 ILE 14 HA 0.00 0.02 0.25 -0.75 4.18 3.71 1x4aA8 ILE 14 HB -0.00 -0.05 0.16 -0.04 1.89 1.95 1x4aA8 ILE 14 HG12 -0.01 -0.07 -0.50 -0.04 1.49 0.87 1x4aA8 ILE 14 HG13 -0.02 0.20 -0.09 -0.04 1.21 1.26 1x4aA8 ILE 14 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1x4aA8 ILE 14 HD13 -0.02 0.00 -0.01 -0.04 0.88 0.81 1x4aA8 ARG 15 H -0.00 0.06 0.12 -0.55 8.46 8.09 1x4aA8 ARG 15 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 1x4aA8 ARG 15 HB2 -0.00 0.35 -0.17 -0.04 1.90 2.04 1x4aA8 ARG 15 HB3 0.02 -0.05 0.12 -0.04 1.80 1.86 1x4aA8 ARG 15 HG2 -0.08 -0.00 0.06 -0.04 1.67 1.61 1x4aA8 ARG 15 HG3 -0.05 -0.05 -0.01 -0.04 1.67 1.52 1x4aA8 ARG 15 HD2 -0.08 0.02 -0.01 -0.04 3.22 3.11 1x4aA8 ARG 15 HD3 -0.28 -0.01 0.01 -0.04 3.22 2.90 1x4aA8 GLY 16 H 0.04 0.50 0.33 -0.55 8.43 8.75 1x4aA8 GLY 16 HA2 0.04 0.04 0.28 -0.51 4.01 3.86 1x4aA8 GLY 16 HA3 0.07 -0.03 0.28 -0.51 4.01 3.82 1x4aA8 PRO 17 HA 0.02 0.16 0.59 -0.51 4.44 4.70 1x4aA8 PRO 17 HB2 0.01 0.05 0.00 -0.04 2.28 2.30 1x4aA8 PRO 17 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1x4aA8 PRO 17 HG2 0.01 0.05 0.06 -0.04 2.03 2.10 1x4aA8 PRO 17 HG3 0.01 0.05 0.05 -0.04 2.03 2.11 1x4aA8 PRO 17 HD2 0.03 0.07 0.11 -0.04 3.68 3.85 1x4aA8 PRO 17 HD3 0.02 0.15 0.14 -0.04 3.65 3.92 1x4aA8 ALA 18 H 0.02 0.12 -0.13 -0.55 8.40 7.86 1x4aA8 ALA 18 HA 0.04 0.01 0.32 -0.75 4.34 3.96 1x4aA8 ALA 18 HB3 0.01 0.00 -0.11 -0.04 1.41 1.27 1x4aA8 GLY 19 H 0.03 0.12 0.03 -0.55 8.43 8.06 1x4aA8 GLY 19 HA2 -0.13 0.09 0.39 -0.51 4.01 3.86 1x4aA8 GLY 19 HA3 -0.21 0.02 0.24 -0.51 4.01 3.55 1x4aA8 ASN 20 H -0.16 0.20 -0.01 -0.55 8.53 8.01 1x4aA8 ASN 20 HA -0.07 0.20 0.96 -0.75 4.76 5.10 1x4aA8 ASN 20 HB2 -0.06 0.01 0.08 -0.04 2.88 2.87 1x4aA8 ASN 20 HB3 -0.06 0.02 0.16 -0.04 2.79 2.87 1x4aA8 ASN 20 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.93 1x4aA8 ASN 20 HD22 -0.02 -0.02 -0.04 -0.04 7.74 7.62 1x4aA8 ASN 21 H -0.09 0.18 -0.11 -0.55 8.53 7.97 1x4aA8 ASN 21 HA -0.07 -0.04 0.27 -0.75 4.76 4.17 1x4aA8 ASN 21 HB2 -0.04 0.11 -0.18 -0.04 2.88 2.74 1x4aA8 ASN 21 HB3 -0.03 -0.02 0.09 -0.04 2.79 2.78 1x4aA8 ASN 21 HD21 -0.03 0.02 -0.12 -0.04 7.03 6.87 1x4aA8 ASN 21 HD22 -0.03 0.02 -0.02 -0.04 7.74 7.68 1x4aA8 ASP 22 H -0.15 0.13 -0.13 -0.55 8.40 7.70 1x4aA8 ASP 22 HA -0.06 0.25 1.00 -0.75 4.63 5.06 1x4aA8 ASP 22 HB2 -1.01 -0.08 0.03 -0.04 2.71 1.61 1x4aA8 ASP 22 HB3 -0.13 0.20 0.00 -0.04 2.70 2.73 1x4aA8 CYS 23 H 0.05 0.25 0.04 -0.55 8.50 8.29 1x4aA8 CYS 23 HA 0.13 0.04 0.42 -0.75 4.58 4.41 1x4aA8 CYS 23 HB2 0.08 0.02 0.00 -0.04 2.97 3.03 1x4aA8 CYS 23 HB3 0.13 0.25 -0.13 -0.04 2.97 3.18 1x4aA8 ARG 24 H 0.14 0.02 -0.06 -0.55 8.46 8.00 1x4aA8 ARG 24 HA 0.18 0.20 0.91 -0.75 4.34 4.87 1x4aA8 ARG 24 HB2 0.19 0.06 -0.01 -0.04 1.90 2.10 1x4aA8 ARG 24 HB3 0.11 -0.05 0.07 -0.04 1.80 1.89 1x4aA8 ARG 24 HG2 0.15 -0.11 0.16 -0.04 1.67 1.83 1x4aA8 ARG 24 HG3 0.22 0.04 -0.02 -0.04 1.67 1.87 1x4aA8 ARG 24 HD2 0.06 -0.02 0.03 -0.04 3.22 3.25 1x4aA8 ARG 24 HD3 0.06 0.02 0.04 -0.04 3.22 3.29 1x4aA8 ILE 25 H 0.17 0.68 0.44 -0.55 8.25 8.99 1x4aA8 ILE 25 HA 0.24 0.22 1.01 -0.75 4.18 4.89 1x4aA8 ILE 25 HB -0.04 0.02 0.12 -0.04 1.89 1.95 1x4aA8 ILE 25 HG12 0.22 0.01 0.07 -0.04 1.49 1.74 1x4aA8 ILE 25 HG13 -0.08 -0.14 0.03 -0.04 1.21 0.98 1x4aA8 ILE 25 HG23 0.12 -0.02 -0.25 -0.04 0.93 0.75 1x4aA8 ILE 25 HD13 -0.05 -0.01 -0.07 -0.04 0.88 0.71 1x4aA8 TYR 26 H 0.10 0.66 0.42 -0.55 8.29 8.92 1x4aA8 TYR 26 HA -0.39 0.15 1.22 -0.75 4.56 4.79 1x4aA8 TYR 26 HB2 -0.44 -0.05 -0.02 -0.04 3.06 2.50 1x4aA8 TYR 26 HB3 -0.11 0.17 0.11 -0.04 2.98 3.10 1x4aA8 TYR 26 HD2 -1.14 -0.04 -0.16 -0.04 7.15 5.77 1x4aA8 TYR 26 HE2 -0.06 -0.04 -0.11 -0.04 6.85 6.60 1x4aA8 VAL 27 H -0.76 0.63 0.42 -0.55 8.24 7.98 1x4aA8 VAL 27 HA -0.22 0.24 1.04 -0.75 4.13 4.44 1x4aA8 VAL 27 HB -0.25 -0.04 0.09 -0.04 2.12 1.88 1x4aA8 VAL 27 HG13 0.01 0.00 -0.13 -0.04 0.97 0.80 1x4aA8 VAL 27 HG23 -0.09 -0.04 -0.25 -0.04 0.95 0.53 1x4aA8 GLY 28 H -0.14 0.47 0.25 -0.55 8.43 8.47 1x4aA8 GLY 28 HA2 -0.16 0.20 0.90 -0.51 4.01 4.43 1x4aA8 GLY 28 HA3 0.02 0.04 0.35 -0.51 4.01 3.91 1x4aA8 ASN 29 H 0.04 0.13 0.12 -0.55 8.53 8.28 1x4aA8 ASN 29 HA 0.05 -0.00 0.37 -0.75 4.76 4.42 1x4aA8 ASN 29 HB2 0.05 -0.14 -0.22 -0.04 2.88 2.53 1x4aA8 ASN 29 HB3 0.05 0.17 0.36 -0.04 2.79 3.32 1x4aA8 ASN 29 HD21 0.04 -0.05 0.01 -0.04 7.03 6.99 1x4aA8 ASN 29 HD22 0.04 -0.06 -0.04 -0.04 7.74 7.65 1x4aA8 LEU 30 H 0.00 0.10 -0.05 -0.55 8.37 7.87 1x4aA8 LEU 30 HA -0.07 0.21 0.77 -0.75 4.35 4.51 1x4aA8 LEU 30 HB2 -0.08 0.31 0.04 -0.04 1.64 1.87 1x4aA8 LEU 30 HB3 -0.16 -0.03 -0.01 -0.04 1.64 1.41 1x4aA8 LEU 30 HG -0.08 0.07 -0.46 -0.04 1.64 1.13 1x4aA8 LEU 30 HD13 -0.15 -0.01 -0.19 -0.04 0.93 0.55 1x4aA8 LEU 30 HD23 -0.17 -0.03 -0.09 -0.04 0.89 0.56 1x4aA8 PRO 31 HA -0.16 0.17 0.49 -0.51 4.44 4.43 1x4aA8 PRO 31 HB2 -0.52 -0.15 -0.06 -0.04 2.28 1.51 1x4aA8 PRO 31 HB3 -1.46 0.08 0.07 -0.04 2.02 0.67 1x4aA8 PRO 31 HG2 -0.41 -0.04 -0.13 -0.04 2.03 1.40 1x4aA8 PRO 31 HG3 -0.41 0.13 0.01 -0.04 2.03 1.71 1x4aA8 PRO 31 HD2 -0.33 0.02 0.11 -0.04 3.68 3.44 1x4aA8 PRO 31 HD3 -0.25 0.24 0.15 -0.04 3.65 3.75 1x4aA8 PRO 32 HA -0.05 0.15 0.54 -0.51 4.44 4.58 1x4aA8 PRO 32 HB2 -0.02 0.03 0.00 -0.04 2.28 2.25 1x4aA8 PRO 32 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 1x4aA8 PRO 32 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 1x4aA8 PRO 32 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 1x4aA8 PRO 32 HD2 -0.26 0.06 0.19 -0.04 3.68 3.64 1x4aA8 PRO 32 HD3 -0.04 0.18 0.21 -0.04 3.65 3.96 1x4aA8 ASP 33 H -0.15 0.11 -0.21 -0.55 8.40 7.60 1x4aA8 ASP 33 HA -0.05 0.26 0.85 -0.75 4.63 4.93 1x4aA8 ASP 33 HB2 -0.05 -0.03 0.04 -0.04 2.71 2.64 1x4aA8 ASP 33 HB3 -0.05 -0.01 0.17 -0.04 2.70 2.77 1x4aA8 ILE 34 H -0.11 0.31 -0.57 -0.55 8.25 7.33 1x4aA8 ILE 34 HA -0.13 0.11 0.72 -0.75 4.18 4.13 1x4aA8 ILE 34 HB -0.25 0.04 -0.08 -0.04 1.89 1.56 1x4aA8 ILE 34 HG12 -0.26 0.04 -0.08 -0.04 1.49 1.15 1x4aA8 ILE 34 HG13 -0.19 -0.06 0.02 -0.04 1.21 0.94 1x4aA8 ILE 34 HG23 -0.13 0.08 -0.17 -0.04 0.93 0.67 1x4aA8 ILE 34 HD13 -0.72 0.01 -0.02 -0.04 0.88 0.11 1x4aA8 ARG 35 H -0.07 0.15 0.15 -0.55 8.46 8.13 1x4aA8 ARG 35 HA -0.05 0.35 0.93 -0.75 4.34 4.81 1x4aA8 ARG 35 HB2 0.00 -0.09 0.07 -0.04 1.90 1.84 1x4aA8 ARG 35 HB3 -0.02 -0.18 0.12 -0.04 1.80 1.68 1x4aA8 ARG 35 HG2 -0.03 0.19 -0.12 -0.04 1.67 1.67 1x4aA8 ARG 35 HG3 -0.01 0.10 -0.30 -0.04 1.67 1.41 1x4aA8 ARG 35 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1x4aA8 ARG 35 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 1x4aA8 THR 36 H -0.04 0.26 0.13 -0.55 8.28 8.07 1x4aA8 THR 36 HA -0.06 0.16 0.44 -0.75 4.39 4.18 1x4aA8 THR 36 HB -0.04 0.02 0.05 -0.04 4.32 4.31 1x4aA8 THR 36 HG23 -0.06 0.01 -0.02 -0.04 1.22 1.12 1x4aA8 LYS 37 H -0.02 0.05 -0.16 -0.55 8.42 7.73 1x4aA8 LYS 37 HA -0.03 0.19 0.59 -0.75 4.32 4.32 1x4aA8 LYS 37 HB2 -0.02 0.02 0.09 -0.04 1.87 1.91 1x4aA8 LYS 37 HB3 -0.01 0.04 0.01 -0.04 1.79 1.80 1x4aA8 LYS 37 HG2 -0.04 0.06 -0.02 -0.04 1.46 1.41 1x4aA8 LYS 37 HG3 -0.05 -0.02 0.06 -0.04 1.46 1.40 1x4aA8 LYS 37 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.55 1x4aA8 LYS 37 HD3 -0.03 0.04 -0.01 -0.04 1.68 1.64 1x4aA8 LYS 37 HE2 -0.06 0.03 -0.01 -0.04 2.99 2.90 1x4aA8 LYS 37 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1x4aA8 ASP 38 H 0.02 0.07 -0.11 -0.55 8.40 7.84 1x4aA8 ASP 38 HA 0.09 0.10 0.31 -0.75 4.63 4.37 1x4aA8 ASP 38 HB2 0.08 -0.04 0.09 -0.04 2.71 2.80 1x4aA8 ASP 38 HB3 0.32 0.09 -0.03 -0.04 2.70 3.04 1x4aA8 ILE 39 H 0.02 0.26 -0.50 -0.55 8.25 7.48 1x4aA8 ILE 39 HA 0.14 0.10 0.40 -0.75 4.18 4.07 1x4aA8 ILE 39 HB -0.04 0.03 -0.05 -0.04 1.89 1.79 1x4aA8 ILE 39 HG12 -0.10 0.01 -0.07 -0.04 1.49 1.28 1x4aA8 ILE 39 HG13 -0.08 -0.04 0.03 -0.04 1.21 1.08 1x4aA8 ILE 39 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 1x4aA8 ILE 39 HD13 -0.12 -0.03 -0.20 -0.04 0.88 0.50 1x4aA8 GLU 40 H 0.03 0.13 -0.74 -0.55 8.60 7.47 1x4aA8 GLU 40 HA 0.01 0.06 0.49 -0.75 4.29 4.10 1x4aA8 GLU 40 HB2 -0.04 -0.00 0.09 -0.04 2.09 2.10 1x4aA8 GLU 40 HB3 -0.02 0.02 0.37 -0.04 1.99 2.32 1x4aA8 GLU 40 HG2 -0.11 -0.02 -0.07 -0.04 2.34 2.10 1x4aA8 GLU 40 HG3 0.03 -0.06 -0.31 -0.04 2.34 1.96 1x4aA8 ASP 41 H 0.02 0.59 0.11 -0.55 8.40 8.57 1x4aA8 ASP 41 HA 0.04 0.04 0.28 -0.75 4.63 4.23 1x4aA8 ASP 41 HB2 -0.06 -0.03 0.06 -0.04 2.71 2.64 1x4aA8 ASP 41 HB3 0.04 0.02 0.04 -0.04 2.70 2.76 1x4aA8 VAL 42 H 0.15 0.29 -0.63 -0.55 8.24 7.50 1x4aA8 VAL 42 HA 0.08 0.02 0.30 -0.75 4.13 3.78 1x4aA8 VAL 42 HB 0.22 0.01 0.05 -0.04 2.12 2.36 1x4aA8 VAL 42 HG13 -0.16 -0.02 -0.16 -0.04 0.97 0.59 1x4aA8 VAL 42 HG23 0.24 -0.06 -0.00 -0.04 0.95 1.09 1x4aA8 PHE 43 H 0.46 0.38 -0.16 -0.55 8.34 8.46 1x4aA8 PHE 43 HA 0.26 0.06 0.43 -0.75 4.62 4.61 1x4aA8 PHE 43 HB2 0.01 0.16 0.12 -0.04 3.15 3.40 1x4aA8 PHE 43 HB3 0.20 -0.09 -0.09 -0.04 3.06 3.04 1x4aA8 PHE 43 HD2 0.18 0.12 0.02 -0.04 7.28 7.56 1x4aA8 PHE 43 HE2 -0.03 -0.02 -0.11 -0.04 7.38 7.19 1x4aA8 PHE 43 HZ -0.06 -0.01 -0.13 -0.04 7.32 7.09 1x4aA8 TYR 44 H 0.36 0.75 -0.22 -0.55 8.29 8.63 1x4aA8 TYR 44 HA 0.16 -0.00 0.18 -0.75 4.56 4.14 1x4aA8 TYR 44 HB2 0.07 0.04 -0.10 -0.04 3.06 3.03 1x4aA8 TYR 44 HB3 0.07 0.18 0.02 -0.04 2.98 3.21 1x4aA8 TYR 44 HD2 0.03 -0.04 -0.08 -0.04 7.15 7.02 1x4aA8 TYR 44 HE2 0.02 -0.06 0.02 -0.04 6.85 6.79 1x4aA8 LYS 45 H 0.23 0.35 -0.89 -0.55 8.42 7.55 1x4aA8 LYS 45 HA 0.06 -0.01 0.33 -0.75 4.32 3.94 1x4aA8 LYS 45 HB2 -0.04 -0.11 0.10 -0.04 1.87 1.79 1x4aA8 LYS 45 HB3 0.05 0.19 0.13 -0.04 1.79 2.12 1x4aA8 LYS 45 HG2 -0.12 -0.01 0.01 -0.04 1.46 1.30 1x4aA8 LYS 45 HG3 -0.15 0.01 -0.18 -0.04 1.46 1.10 1x4aA8 LYS 45 HD2 -0.91 -0.05 -0.20 -0.04 1.69 0.49 1x4aA8 LYS 45 HD3 -0.28 -0.01 -0.05 -0.04 1.68 1.30 1x4aA8 LYS 45 HE2 -0.12 -0.01 -0.00 -0.04 2.99 2.82 1x4aA8 LYS 45 HE3 -0.22 -0.01 -0.03 -0.04 2.99 2.69 1x4aA8 TYR 46 H 0.35 0.83 -0.33 -0.55 8.29 8.59 1x4aA8 TYR 46 HA 0.00 0.10 0.76 -0.75 4.56 4.67 1x4aA8 TYR 46 HB2 0.22 0.16 0.14 -0.04 3.06 3.54 1x4aA8 TYR 46 HB3 0.02 -0.14 -0.05 -0.04 2.98 2.76 1x4aA8 TYR 46 HD2 -0.02 0.06 0.03 -0.04 7.15 7.17 1x4aA8 TYR 46 HE2 -0.15 0.02 -0.07 -0.04 6.85 6.60 1x4aA8 GLY 47 H 0.28 0.14 -0.08 -0.55 8.43 8.23 1x4aA8 GLY 47 HA2 -0.02 0.17 0.60 -0.51 4.01 4.25 1x4aA8 GLY 47 HA3 0.13 -0.16 0.36 -0.51 4.01 3.84 1x4aA8 ALA 48 H 0.11 0.06 0.19 -0.55 8.40 8.20 1x4aA8 ALA 48 HA -0.21 0.27 0.95 -0.75 4.34 4.60 1x4aA8 ALA 48 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1x4aA8 ILE 49 H 0.11 0.23 0.18 -0.55 8.25 8.22 1x4aA8 ILE 49 HA -0.24 0.19 1.00 -0.75 4.18 4.37 1x4aA8 ILE 49 HB 0.00 -0.00 -0.00 -0.04 1.89 1.84 1x4aA8 ILE 49 HG12 -0.59 0.02 -0.13 -0.04 1.49 0.75 1x4aA8 ILE 49 HG13 -0.16 -0.05 -0.56 -0.04 1.21 0.41 1x4aA8 ILE 49 HG23 -0.15 0.01 -0.15 -0.04 0.93 0.60 1x4aA8 ILE 49 HD13 -0.03 0.05 -0.04 -0.04 0.88 0.81 1x4aA8 ARG 50 H -0.10 0.66 0.37 -0.55 8.46 8.83 1x4aA8 ARG 50 HA -0.00 0.18 0.94 -0.75 4.34 4.69 1x4aA8 ARG 50 HB2 0.01 -0.06 -0.11 -0.04 1.90 1.70 1x4aA8 ARG 50 HB3 -0.01 0.12 0.03 -0.04 1.80 1.90 1x4aA8 ARG 50 HG2 -0.00 -0.02 -0.20 -0.04 1.67 1.41 1x4aA8 ARG 50 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.64 1x4aA8 ARG 50 HD2 0.02 0.01 -0.08 -0.04 3.22 3.13 1x4aA8 ARG 50 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 1x4aA8 ASP 51 H -0.07 0.24 0.32 -0.55 8.40 8.34 1x4aA8 ASP 51 HA -0.04 0.10 0.44 -0.75 4.63 4.38 1x4aA8 ASP 51 HB2 -0.02 0.17 -0.21 -0.04 2.71 2.61 1x4aA8 ASP 51 HB3 -0.02 -0.04 -0.09 -0.04 2.70 2.51 1x4aA8 ILE 52 H -0.04 0.25 0.14 -0.55 8.25 8.05 1x4aA8 ILE 52 HA -0.06 0.29 1.07 -0.75 4.18 4.72 1x4aA8 ILE 52 HB -0.07 -0.03 0.07 -0.04 1.89 1.83 1x4aA8 ILE 52 HG12 -0.17 0.03 -0.09 -0.04 1.49 1.21 1x4aA8 ILE 52 HG13 -0.11 -0.14 -0.65 -0.04 1.21 0.26 1x4aA8 ILE 52 HG23 -0.09 -0.00 -0.26 -0.04 0.93 0.54 1x4aA8 ILE 52 HD13 -0.08 -0.00 -0.09 -0.04 0.88 0.67 1x4aA8 ASP 53 H 0.03 0.78 0.27 -0.55 8.40 8.92 1x4aA8 ASP 53 HA -0.01 0.19 0.98 -0.75 4.63 5.04 1x4aA8 ASP 53 HB2 0.03 0.03 0.07 -0.04 2.71 2.81 1x4aA8 ASP 53 HB3 0.14 -0.10 0.22 -0.04 2.70 2.92 1x4aA8 LEU 54 H -0.05 0.27 0.13 -0.55 8.37 8.18 1x4aA8 LEU 54 HA -0.13 0.16 1.12 -0.75 4.35 4.75 1x4aA8 LEU 54 HB2 -0.10 -0.06 -0.17 -0.04 1.64 1.27 1x4aA8 LEU 54 HB3 -0.09 -0.01 0.04 -0.04 1.64 1.54 1x4aA8 LEU 54 HG -0.17 0.08 -0.48 -0.04 1.64 1.02 1x4aA8 LEU 54 HD13 -0.15 0.03 -0.29 -0.04 0.93 0.47 1x4aA8 LEU 54 HD23 -0.09 0.00 -0.15 -0.04 0.89 0.61 1x4aA8 LYS 55 H -0.47 0.53 0.31 -0.55 8.42 8.24 1x4aA8 LYS 55 HA -0.18 0.10 0.61 -0.75 4.32 4.10 1x4aA8 LYS 55 HB2 -1.97 0.01 0.17 -0.04 1.87 0.04 1x4aA8 LYS 55 HB3 -0.44 0.04 -0.06 -0.04 1.79 1.29 1x4aA8 LYS 55 HG2 -0.07 -0.03 -0.13 -0.04 1.46 1.19 1x4aA8 LYS 55 HG3 0.11 -0.01 -0.06 -0.04 1.46 1.47 1x4aA8 LYS 55 HD2 0.29 0.04 -0.05 -0.04 1.69 1.93 1x4aA8 LYS 55 HD3 0.06 -0.00 -0.04 -0.04 1.68 1.66 1x4aA8 LYS 55 HE2 0.17 -0.03 -0.06 -0.04 2.99 3.03 1x4aA8 LYS 55 HE3 0.46 0.01 -0.04 -0.04 2.99 3.38 1x4aA8 ASN 56 H -0.59 0.06 0.16 -0.55 8.53 7.61 1x4aA8 ASN 56 HA -0.12 -0.07 0.40 -0.75 4.76 4.22 1x4aA8 ASN 56 HB2 -0.13 -0.08 -0.36 -0.04 2.88 2.26 1x4aA8 ASN 56 HB3 -0.08 0.10 0.17 -0.04 2.79 2.94 1x4aA8 ASN 56 HD21 -0.09 -0.06 -0.11 -0.04 7.03 6.73 1x4aA8 ASN 56 HD22 -0.07 0.08 -0.03 -0.04 7.74 7.67 1x4aA8 ARG 57 H 0.05 0.30 0.05 -0.55 8.46 8.31 1x4aA8 ARG 57 HA 0.02 0.01 0.31 -0.75 4.34 3.93 1x4aA8 ARG 57 HB2 0.04 -0.13 0.12 -0.04 1.90 1.89 1x4aA8 ARG 57 HB3 0.01 0.34 0.08 -0.04 1.80 2.18 1x4aA8 ARG 57 HG2 0.04 -0.15 -0.57 -0.04 1.67 0.95 1x4aA8 ARG 57 HG3 0.18 0.21 -0.34 -0.04 1.67 1.68 1x4aA8 ARG 57 HD2 0.05 -0.02 -0.06 -0.04 3.22 3.15 1x4aA8 ARG 57 HD3 0.09 -0.05 -0.12 -0.04 3.22 3.10 1x4aA8 ARG 58 H 0.05 0.07 0.11 -0.55 8.46 8.14 1x4aA8 ARG 58 HA 0.05 -0.00 0.34 -0.75 4.34 3.98 1x4aA8 ARG 58 HB2 0.04 -0.00 0.13 -0.04 1.90 2.03 1x4aA8 ARG 58 HB3 0.04 0.02 -0.03 -0.04 1.80 1.79 1x4aA8 ARG 58 HG2 0.03 -0.01 0.08 -0.04 1.67 1.73 1x4aA8 ARG 58 HG3 0.03 -0.00 0.09 -0.04 1.67 1.75 1x4aA8 ARG 58 HD2 0.02 0.01 0.04 -0.04 3.22 3.25 1x4aA8 ARG 58 HD3 0.03 0.01 0.03 -0.04 3.22 3.25 1x4aA8 GLY 59 H 0.06 -0.05 0.22 -0.55 8.43 8.11 1x4aA8 GLY 59 HA2 0.03 -0.07 0.34 -0.51 4.01 3.80 1x4aA8 GLY 59 HA3 0.06 0.20 0.93 -0.51 4.01 4.69 1x4aA8 GLY 60 H 0.04 -0.08 0.20 -0.55 8.43 8.05 1x4aA8 GLY 60 HA2 0.04 -0.04 0.35 -0.51 4.01 3.84 1x4aA8 GLY 60 HA3 0.04 0.16 0.64 -0.51 4.01 4.34 1x4aA8 PRO 61 HA 0.06 0.11 0.49 -0.51 4.44 4.60 1x4aA8 PRO 61 HB2 0.06 0.02 0.10 -0.04 2.28 2.42 1x4aA8 PRO 61 HB3 0.05 0.06 0.13 -0.04 2.02 2.22 1x4aA8 PRO 61 HG2 0.07 -0.09 0.10 -0.04 2.03 2.06 1x4aA8 PRO 61 HG3 0.05 0.04 0.11 -0.04 2.03 2.20 1x4aA8 PRO 61 HD2 0.06 0.16 0.24 -0.04 3.68 4.09 1x4aA8 PRO 61 HD3 0.04 0.06 0.23 -0.04 3.65 3.94 1x4aA8 PRO 62 HA 0.07 -0.01 0.62 -0.51 4.44 4.61 1x4aA8 PRO 62 HB2 -0.08 -0.00 -0.06 -0.04 2.28 2.10 1x4aA8 PRO 62 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.00 1x4aA8 PRO 62 HG2 -0.06 0.11 -0.15 -0.04 2.03 1.89 1x4aA8 PRO 62 HG3 -0.04 0.02 -0.04 -0.04 2.03 1.93 1x4aA8 PRO 62 HD2 0.02 0.25 0.16 -0.04 3.68 4.06 1x4aA8 PRO 62 HD3 0.02 0.08 0.13 -0.04 3.65 3.84 1x4aA8 PHE 63 H -0.16 0.06 0.31 -0.55 8.34 8.00 1x4aA8 PHE 63 HA -0.21 0.33 1.06 -0.75 4.62 5.05 1x4aA8 PHE 63 HB2 -0.08 0.05 0.11 -0.04 3.15 3.18 1x4aA8 PHE 63 HB3 0.04 0.03 -0.01 -0.04 3.06 3.09 1x4aA8 PHE 63 HD2 0.22 0.14 0.01 -0.04 7.28 7.60 1x4aA8 PHE 63 HE2 0.16 0.09 -0.04 -0.04 7.38 7.55 1x4aA8 PHE 63 HZ 0.09 0.03 -0.04 -0.04 7.32 7.37 1x4aA8 ALA 64 H -0.36 0.57 0.40 -0.55 8.40 8.46 1x4aA8 ALA 64 HA -0.00 0.14 0.87 -0.75 4.34 4.60 1x4aA8 ALA 64 HB3 -0.13 -0.02 -0.23 -0.04 1.41 0.99 1x4aA8 PHE 65 H 0.23 0.75 0.41 -0.55 8.34 9.18 1x4aA8 PHE 65 HA 0.00 0.24 1.28 -0.75 4.62 5.39 1x4aA8 PHE 65 HB2 0.04 -0.07 0.22 -0.04 3.15 3.29 1x4aA8 PHE 65 HB3 0.06 0.06 -0.00 -0.04 3.06 3.14 1x4aA8 PHE 65 HD2 0.17 0.03 -0.12 -0.04 7.28 7.31 1x4aA8 PHE 65 HE2 0.32 -0.00 -0.09 -0.04 7.38 7.57 1x4aA8 PHE 65 HZ 0.11 0.01 -0.06 -0.04 7.32 7.33 1x4aA8 VAL 66 H -0.09 0.49 0.32 -0.55 8.24 8.42 1x4aA8 VAL 66 HA -0.13 0.12 0.96 -0.75 4.13 4.33 1x4aA8 VAL 66 HB -0.41 0.01 0.10 -0.04 2.12 1.78 1x4aA8 VAL 66 HG13 -0.57 -0.01 -0.06 -0.04 0.97 0.29 1x4aA8 VAL 66 HG23 -0.44 0.00 -0.14 -0.04 0.95 0.34 1x4aA8 GLU 67 H -0.12 0.56 0.39 -0.55 8.60 8.89 1x4aA8 GLU 67 HA 0.06 0.19 1.07 -0.75 4.29 4.86 1x4aA8 GLU 67 HB2 0.01 0.04 0.01 -0.04 2.09 2.11 1x4aA8 GLU 67 HB3 -0.02 -0.18 0.21 -0.04 1.99 1.96 1x4aA8 GLU 67 HG2 0.03 0.01 -0.12 -0.04 2.34 2.22 1x4aA8 GLU 67 HG3 0.06 0.04 -0.06 -0.04 2.34 2.34 1x4aA8 PHE 68 H 0.23 0.63 0.19 -0.55 8.34 8.84 1x4aA8 PHE 68 HA 0.01 0.11 0.78 -0.75 4.62 4.76 1x4aA8 PHE 68 HB2 0.03 0.37 0.29 -0.04 3.15 3.80 1x4aA8 PHE 68 HB3 0.03 -0.01 0.11 -0.04 3.06 3.15 1x4aA8 PHE 68 HD2 0.00 0.02 0.09 -0.04 7.28 7.36 1x4aA8 PHE 68 HE2 0.07 -0.03 -0.11 -0.04 7.38 7.27 1x4aA8 PHE 68 HZ 0.30 0.03 -0.12 -0.04 7.32 7.48 1x4aA8 GLU 69 H 0.23 0.19 0.15 -0.55 8.60 8.63 1x4aA8 GLU 69 HA 0.07 0.14 0.46 -0.75 4.29 4.22 1x4aA8 GLU 69 HB2 0.10 -0.06 0.10 -0.04 2.09 2.19 1x4aA8 GLU 69 HB3 0.06 0.03 -0.01 -0.04 1.99 2.03 1x4aA8 GLU 69 HG2 0.05 -0.03 -0.22 -0.04 2.34 2.10 1x4aA8 GLU 69 HG3 0.05 0.01 -0.09 -0.04 2.34 2.27 1x4aA8 ASP 70 H 0.16 0.06 0.04 -0.55 8.40 8.11 1x4aA8 ASP 70 HA 0.04 0.35 0.97 -0.75 4.63 5.24 1x4aA8 ASP 70 HB2 0.04 -0.03 0.06 -0.04 2.71 2.73 1x4aA8 ASP 70 HB3 0.00 -0.15 -0.03 -0.04 2.70 2.48 1x4aA8 PRO 71 HA 0.02 0.21 0.34 -0.51 4.44 4.50 1x4aA8 PRO 71 HB2 -0.02 0.03 -0.12 -0.04 2.28 2.12 1x4aA8 PRO 71 HB3 -0.00 0.03 -0.26 -0.04 2.02 1.74 1x4aA8 PRO 71 HG2 -0.02 0.05 0.07 -0.04 2.03 2.09 1x4aA8 PRO 71 HG3 -0.00 0.14 0.02 -0.04 2.03 2.15 1x4aA8 PRO 71 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 1x4aA8 PRO 71 HD3 0.02 0.29 0.19 -0.04 3.65 4.10 1x4aA8 ARG 72 H -0.03 0.19 -0.01 -0.55 8.46 8.06 1x4aA8 ARG 72 HA -0.07 0.09 0.30 -0.75 4.34 3.91 1x4aA8 ARG 72 HB2 -0.04 -0.06 0.03 -0.04 1.90 1.80 1x4aA8 ARG 72 HB3 -0.05 0.09 -0.01 -0.04 1.80 1.79 1x4aA8 ARG 72 HG2 -0.04 0.02 0.07 -0.04 1.67 1.68 1x4aA8 ARG 72 HG3 -0.03 -0.03 0.09 -0.04 1.67 1.66 1x4aA8 ARG 72 HD2 -0.02 0.02 0.01 -0.04 3.22 3.18 1x4aA8 ARG 72 HD3 -0.03 0.04 0.01 -0.04 3.22 3.21 1x4aA8 ASP 73 H -0.11 0.03 -0.48 -0.55 8.40 7.30 1x4aA8 ASP 73 HA -0.16 0.12 0.44 -0.75 4.63 4.27 1x4aA8 ASP 73 HB2 -0.29 -0.00 0.06 -0.04 2.71 2.43 1x4aA8 ASP 73 HB3 -0.37 0.05 -0.08 -0.04 2.70 2.25 1x4aA8 ALA 74 H -0.35 0.32 -0.04 -0.55 8.40 7.78 1x4aA8 ALA 74 HA -0.90 -0.04 0.34 -0.75 4.34 2.99 1x4aA8 ALA 74 HB3 0.11 0.19 0.22 -0.04 1.41 1.90 1x4aA8 GLU 75 H -0.12 0.46 -0.81 -0.55 8.60 7.59 1x4aA8 GLU 75 HA 0.13 0.09 0.58 -0.75 4.29 4.34 1x4aA8 GLU 75 HB2 -0.15 0.10 0.12 -0.04 2.09 2.12 1x4aA8 GLU 75 HB3 -0.23 -0.02 -0.04 -0.04 1.99 1.66 1x4aA8 GLU 75 HG2 0.26 0.06 -0.15 -0.04 2.34 2.46 1x4aA8 GLU 75 HG3 -0.01 -0.00 -0.30 -0.04 2.34 1.99 1x4aA8 ASP 76 H -0.16 0.58 0.21 -0.55 8.40 8.49 1x4aA8 ASP 76 HA -0.06 0.02 0.33 -0.75 4.63 4.16 1x4aA8 ASP 76 HB2 -0.09 0.00 0.22 -0.04 2.71 2.81 1x4aA8 ASP 76 HB3 0.06 -0.01 0.01 -0.04 2.70 2.72 1x4aA8 ALA 77 H -0.32 0.73 -0.53 -0.55 8.40 7.73 1x4aA8 ALA 77 HA -0.81 -0.00 0.49 -0.75 4.34 3.26 1x4aA8 ALA 77 HB3 -0.35 0.05 -0.02 -0.04 1.41 1.05 1x4aA8 VAL 78 H -0.10 0.46 -0.00 -0.55 8.24 8.04 1x4aA8 VAL 78 HA -0.04 -0.10 0.28 -0.75 4.13 3.52 1x4aA8 VAL 78 HB -0.29 0.24 0.22 -0.04 2.12 2.25 1x4aA8 VAL 78 HG13 -0.33 0.02 -0.08 -0.04 0.97 0.54 1x4aA8 VAL 78 HG23 -0.45 -0.05 -0.20 -0.04 0.95 0.22 1x4aA8 TYR 79 H 0.12 0.72 -0.59 -0.55 8.29 7.98 1x4aA8 TYR 79 HA -0.04 0.05 0.52 -0.75 4.56 4.34 1x4aA8 TYR 79 HB2 -0.04 0.06 -0.14 -0.04 3.06 2.91 1x4aA8 TYR 79 HB3 -0.01 -0.00 -0.10 -0.04 2.98 2.82 1x4aA8 TYR 79 HD2 0.01 0.00 -0.12 -0.04 7.15 7.00 1x4aA8 TYR 79 HE2 0.10 -0.04 -0.05 -0.04 6.85 6.83 1x4aA8 GLY 80 H 0.01 0.32 -0.09 -0.55 8.43 8.12 1x4aA8 GLY 80 HA2 0.06 0.09 0.67 -0.51 4.01 4.32 1x4aA8 GLY 80 HA3 0.08 -0.06 0.39 -0.51 4.01 3.91 1x4aA8 ARG 81 H -0.17 0.20 0.21 -0.55 8.46 8.15 1x4aA8 ARG 81 HA -0.11 -0.04 0.22 -0.75 4.34 3.66 1x4aA8 ARG 81 HB2 -0.21 0.08 -0.09 -0.04 1.90 1.64 1x4aA8 ARG 81 HB3 -0.25 -0.11 -0.10 -0.04 1.80 1.30 1x4aA8 ARG 81 HG2 -0.54 0.02 0.06 -0.04 1.67 1.17 1x4aA8 ARG 81 HG3 -1.63 -0.06 -0.06 -0.04 1.67 -0.12 1x4aA8 ARG 81 HD2 -0.84 -0.06 -0.07 -0.04 3.22 2.21 1x4aA8 ARG 81 HD3 -0.61 0.02 -0.01 -0.04 3.22 2.57 1x4aA8 ASP 82 H -0.03 0.22 -0.67 -0.55 8.40 7.37 1x4aA8 ASP 82 HA 0.02 -0.43 0.42 -0.75 4.63 3.89 1x4aA8 ASP 82 HB2 -0.04 0.31 0.28 -0.04 2.71 3.21 1x4aA8 ASP 82 HB3 -0.04 0.09 -0.06 -0.04 2.70 2.65 1x4aA8 GLY 83 H 0.06 -0.08 0.37 -0.55 8.43 8.24 1x4aA8 GLY 83 HA2 0.05 0.02 0.48 -0.51 4.01 4.04 1x4aA8 GLY 83 HA3 0.04 0.10 0.86 -0.51 4.01 4.49 1x4aA8 TYR 84 H 0.18 -0.05 0.29 -0.55 8.29 8.16 1x4aA8 TYR 84 HA 0.02 0.15 0.60 -0.75 4.56 4.58 1x4aA8 TYR 84 HB2 -0.01 0.19 0.16 -0.04 3.06 3.36 1x4aA8 TYR 84 HB3 0.04 -0.13 0.08 -0.04 2.98 2.92 1x4aA8 TYR 84 HD2 0.08 0.06 -0.05 -0.04 7.15 7.20 1x4aA8 TYR 84 HE2 0.12 -0.02 -0.06 -0.04 6.85 6.86 1x4aA8 ASP 85 H -1.18 0.18 0.05 -0.55 8.40 6.90 1x4aA8 ASP 85 HA -0.14 0.27 0.76 -0.75 4.63 4.76 1x4aA8 ASP 85 HB2 -0.13 0.13 -0.08 -0.04 2.71 2.58 1x4aA8 ASP 85 HB3 -0.28 0.00 0.13 -0.04 2.70 2.52 1x4aA8 TYR 86 H 0.07 0.83 -0.09 -0.55 8.29 8.55 1x4aA8 TYR 86 HA -0.10 0.08 0.72 -0.75 4.56 4.50 1x4aA8 TYR 86 HB2 0.19 -0.03 0.03 -0.04 3.06 3.21 1x4aA8 TYR 86 HB3 0.12 0.23 0.22 -0.04 2.98 3.51 1x4aA8 TYR 86 HD2 0.17 0.00 -0.06 -0.04 7.15 7.22 1x4aA8 TYR 86 HE2 0.01 0.00 -0.09 -0.04 6.85 6.74 1x4aA8 ASP 87 H -0.18 0.29 0.12 -0.55 8.40 8.08 1x4aA8 ASP 87 HA -0.07 0.05 0.30 -0.75 4.63 4.16 1x4aA8 ASP 87 HB2 -0.20 -0.04 -0.19 -0.04 2.71 2.23 1x4aA8 ASP 87 HB3 0.30 0.09 0.20 -0.04 2.70 3.25 1x4aA8 GLY 88 H -0.05 0.09 -0.63 -0.55 8.43 7.30 1x4aA8 GLY 88 HA2 -0.09 0.00 0.21 -0.51 4.01 3.63 1x4aA8 GLY 88 HA3 -0.16 0.17 0.63 -0.51 4.01 4.14 1x4aA8 TYR 89 H 0.26 0.48 -0.63 -0.55 8.29 7.85 1x4aA8 TYR 89 HA 0.03 0.01 0.44 -0.75 4.56 4.29 1x4aA8 TYR 89 HB2 0.20 0.15 0.20 -0.04 3.06 3.57 1x4aA8 TYR 89 HB3 0.06 0.06 -0.05 -0.04 2.98 3.00 1x4aA8 TYR 89 HD2 0.09 0.15 -0.00 -0.04 7.15 7.35 1x4aA8 TYR 89 HE2 0.04 -0.01 0.03 -0.04 6.85 6.87 1x4aA8 ARG 90 H 0.05 0.11 0.27 -0.55 8.46 8.34 1x4aA8 ARG 90 HA 0.04 0.19 0.65 -0.75 4.34 4.47 1x4aA8 ARG 90 HB2 0.02 -0.10 0.20 -0.04 1.90 1.98 1x4aA8 ARG 90 HB3 0.04 0.04 0.01 -0.04 1.80 1.84 1x4aA8 ARG 90 HG2 -0.00 0.27 0.04 -0.04 1.67 1.93 1x4aA8 ARG 90 HG3 -0.02 -0.03 0.05 -0.04 1.67 1.64 1x4aA8 ARG 90 HD2 0.01 -0.04 0.02 -0.04 3.22 3.18 1x4aA8 ARG 90 HD3 -0.00 0.03 -0.00 -0.04 3.22 3.21 1x4aA8 LEU 91 H 0.12 0.25 0.25 -0.55 8.37 8.44 1x4aA8 LEU 91 HA 0.07 0.57 0.98 -0.75 4.35 5.21 1x4aA8 LEU 91 HB2 0.19 -0.14 0.04 -0.04 1.64 1.70 1x4aA8 LEU 91 HB3 0.08 -0.03 0.05 -0.04 1.64 1.70 1x4aA8 LEU 91 HG 0.24 -0.01 -0.08 -0.04 1.64 1.75 1x4aA8 LEU 91 HD13 0.27 -0.04 -0.07 -0.04 0.93 1.05 1x4aA8 LEU 91 HD23 -0.02 0.05 -0.16 -0.04 0.89 0.73 1x4aA8 ARG 92 H 0.02 0.60 0.11 -0.55 8.46 8.64 1x4aA8 ARG 92 HA 0.05 0.18 1.04 -0.75 4.34 4.85 1x4aA8 ARG 92 HB2 0.05 0.00 -0.21 -0.04 1.90 1.70 1x4aA8 ARG 92 HB3 0.09 -0.06 0.07 -0.04 1.80 1.86 1x4aA8 ARG 92 HG2 0.04 0.06 -0.04 -0.04 1.67 1.69 1x4aA8 ARG 92 HG3 0.04 0.08 -0.05 -0.04 1.67 1.70 1x4aA8 ARG 92 HD2 0.03 0.01 -0.05 -0.04 3.22 3.17 1x4aA8 ARG 92 HD3 0.06 -0.07 -0.06 -0.04 3.22 3.11 1x4aA8 VAL 93 H 0.04 0.12 0.10 -0.55 8.24 7.95 1x4aA8 VAL 93 HA 0.03 0.36 1.09 -0.75 4.13 4.85 1x4aA8 VAL 93 HB 0.02 0.08 0.08 -0.04 2.12 2.26 1x4aA8 VAL 93 HG13 0.14 -0.01 -0.08 -0.04 0.97 0.97 1x4aA8 VAL 93 HG23 0.11 -0.03 -0.33 -0.04 0.95 0.67 1x4aA8 GLU 94 H 0.06 0.67 0.46 -0.55 8.60 9.24 1x4aA8 GLU 94 HA -0.14 0.15 0.59 -0.75 4.29 4.13 1x4aA8 GLU 94 HB2 0.03 -0.02 0.16 -0.04 2.09 2.22 1x4aA8 GLU 94 HB3 0.01 0.10 -0.11 -0.04 1.99 1.96 1x4aA8 GLU 94 HG2 0.16 -0.01 -0.28 -0.04 2.34 2.17 1x4aA8 GLU 94 HG3 0.13 -0.02 -0.26 -0.04 2.34 2.15 1x4aA8 PHE 95 H 0.10 0.17 0.17 -0.55 8.34 8.23 1x4aA8 PHE 95 HA 0.11 0.16 0.93 -0.75 4.62 5.06 1x4aA8 PHE 95 HB2 0.06 -0.02 0.10 -0.04 3.15 3.25 1x4aA8 PHE 95 HB3 0.06 0.13 0.04 -0.04 3.06 3.25 1x4aA8 PHE 95 HD2 0.10 0.09 0.05 -0.04 7.28 7.49 1x4aA8 PHE 95 HE2 0.11 0.08 -0.13 -0.04 7.38 7.40 1x4aA8 PHE 95 HZ 0.02 -0.04 -0.14 -0.04 7.32 7.12 1x4aA8 PRO 96 HA 0.04 0.10 0.52 -0.51 4.44 4.59 1x4aA8 PRO 96 HB2 0.12 0.03 -0.05 -0.04 2.28 2.34 1x4aA8 PRO 96 HB3 0.28 0.01 0.05 -0.04 2.02 2.33 1x4aA8 PRO 96 HG2 0.18 0.01 0.02 -0.04 2.03 2.20 1x4aA8 PRO 96 HG3 0.37 0.02 -0.02 -0.04 2.03 2.36 1x4aA8 PRO 96 HD2 0.33 0.08 0.23 -0.04 3.68 4.29 1x4aA8 PRO 96 HD3 0.40 0.16 0.27 -0.04 3.65 4.43 1x4aA8 ARG 97 H 0.02 0.23 0.20 -0.55 8.46 8.35 1x4aA8 ARG 97 HA 0.03 0.16 0.82 -0.75 4.34 4.59 1x4aA8 ARG 97 HB2 0.02 0.05 -0.16 -0.04 1.90 1.77 1x4aA8 ARG 97 HB3 0.00 -0.03 -0.09 -0.04 1.80 1.65 1x4aA8 ARG 97 HG2 0.01 0.05 0.07 -0.04 1.67 1.76 1x4aA8 ARG 97 HG3 0.02 0.04 0.07 -0.04 1.67 1.76 1x4aA8 ARG 97 HD2 0.02 0.05 -0.03 -0.04 3.22 3.21 1x4aA8 ARG 97 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.09 1x4aA8 SER 98 H 0.00 0.23 0.16 -0.55 8.46 8.31 1x4aA8 SER 98 HA -0.00 0.17 1.02 -0.75 4.49 4.92 1x4aA8 SER 98 HB2 -0.01 0.02 0.11 -0.04 3.95 4.03 1x4aA8 SER 98 HB3 -0.00 -0.04 -0.06 -0.04 3.93 3.79 1x4aA8 GLY 99 H -0.01 0.06 0.13 -0.55 8.43 8.07 1x4aA8 GLY 99 HA2 -0.00 0.15 0.56 -0.51 4.01 4.20 1x4aA8 GLY 99 HA3 -0.01 -0.03 0.33 -0.51 4.01 3.80 1x4aA8 ARG 100 H -0.00 0.06 0.09 -0.55 8.46 8.06 1x4aA8 ARG 100 HA -0.00 -0.06 0.40 -0.75 4.34 3.92 1x4aA8 ARG 100 HB2 -0.00 0.03 -0.34 -0.04 1.90 1.55 1x4aA8 ARG 100 HB3 -0.00 0.03 0.07 -0.04 1.80 1.85 1x4aA8 ARG 100 HG2 -0.00 -0.00 0.04 -0.04 1.67 1.66 1x4aA8 ARG 100 HG3 -0.00 -0.04 0.01 -0.04 1.67 1.60 1x4aA8 ARG 100 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1x4aA8 ARG 100 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.15 1x4aA8 GLY 101 H -0.00 0.07 -0.03 -0.55 8.43 7.92 1x4aA8 GLY 101 HA2 -0.00 -0.03 0.33 -0.51 4.01 3.80 1x4aA8 GLY 101 HA3 -0.00 0.20 0.46 -0.51 4.01 4.16 1x4aA8 THR 102 H -0.00 0.22 0.08 -0.55 8.28 8.03 1x4aA8 THR 102 HA -0.00 0.17 0.80 -0.75 4.39 4.61 1x4aA8 THR 102 HB -0.00 -0.03 -0.18 -0.04 4.32 4.07 1x4aA8 THR 102 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.22 1x4aA8 GLY 103 H -0.00 0.29 0.06 -0.55 8.43 8.23 1x4aA8 GLY 103 HA2 -0.00 0.11 0.43 -0.51 4.01 4.04 1x4aA8 GLY 103 HA3 -0.00 -0.02 0.33 -0.51 4.01 3.82 1x4aA8 SER 104 H -0.00 0.10 0.09 -0.55 8.46 8.10 1x4aA8 SER 104 HA -0.00 -0.01 0.34 -0.75 4.49 4.06 1x4aA8 SER 104 HB2 -0.00 0.09 -0.22 -0.04 3.95 3.78 1x4aA8 SER 104 HB3 -0.00 0.04 0.17 -0.04 3.93 4.10 1x4aA8 GLY 105 H -0.00 0.07 -0.06 -0.55 8.43 7.90 1x4aA8 GLY 105 HA2 0.00 0.29 0.87 -0.51 4.01 4.66 1x4aA8 GLY 105 HA3 -0.00 -0.02 0.21 -0.51 4.01 3.69 1x4aA8 PRO 106 HA -0.00 0.02 0.53 -0.51 4.44 4.48 1x4aA8 PRO 106 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 1x4aA8 PRO 106 HB3 0.00 0.01 0.04 -0.04 2.02 2.03 1x4aA8 PRO 106 HG2 0.00 0.03 0.10 -0.04 2.03 2.13 1x4aA8 PRO 106 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 1x4aA8 PRO 106 HD2 0.00 0.11 0.19 -0.04 3.68 3.95 1x4aA8 PRO 106 HD3 0.00 0.27 -0.13 -0.04 3.65 3.75 1x4aA8 SER 107 H -0.00 0.18 0.08 -0.55 8.46 8.17 1x4aA8 SER 107 HA 0.00 0.14 0.70 -0.75 4.49 4.58 1x4aA8 SER 107 HB2 -0.00 0.05 -0.10 -0.04 3.95 3.86 1x4aA8 SER 107 HB3 -0.00 -0.04 0.08 -0.04 3.93 3.93 1x4aA8 SER 108 H 0.00 0.34 0.07 -0.55 8.46 8.33 1x4aA8 SER 108 HA 0.00 0.08 0.53 -0.75 4.49 4.34 1x4aA8 SER 108 HB2 0.00 -0.06 -0.20 -0.04 3.95 3.64 1x4aA8 SER 108 HB3 0.00 0.02 -0.08 -0.04 3.93 3.83 1x4aA8 GLY 109 H 0.00 0.16 0.04 -0.55 8.43 8.08 1x4aA8 GLY 109 HA2 0.00 0.06 0.17 -0.51 4.01 3.73 1x4aA8 GLY 109 HA3 0.00 0.27 0.72 -0.51 4.01 4.49