============================================================================= 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 1.070 3.960 -4.097 -99.200 -91.000 PHE 43 1.000 -1.881 -1.337 5.350 -99.200 -91.000 TYR 44 0.840 -2.768 -11.184 9.668 -99.200 -91.000 TYR 46 0.840 -7.406 -1.432 9.814 -99.200 -91.000 PHE 63 1.000 6.917 2.635 -6.056 -99.200 -91.000 PHE 65 1.000 0.882 -0.325 -6.334 -99.200 -91.000 PHE 68 1.000 -6.360 -5.203 3.647 -99.200 -91.000 TYR 79 0.840 -12.591 5.574 2.825 -99.200 -91.000 TYR 84 0.840 0.585 3.079 11.567 -99.200 -91.000 TYR 86 0.840 6.281 1.355 10.865 -99.200 -91.000 TYR 89 0.840 10.363 8.796 8.977 -99.200 -91.000 PHE 95 1.000 -9.384 1.960 -2.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4aA6 GLY 1 HA2 -0.03 -0.10 0.19 -0.51 4.01 3.56 1x4aA6 GLY 1 HA3 -0.04 -0.03 0.14 -0.51 4.01 3.57 1x4aA6 SER 2 H -0.04 0.12 -0.05 -0.55 8.46 7.94 1x4aA6 SER 2 HA -0.10 0.19 0.77 -0.75 4.49 4.59 1x4aA6 SER 2 HB2 -0.06 -0.01 0.06 -0.04 3.95 3.89 1x4aA6 SER 2 HB3 -0.07 0.08 -0.10 -0.04 3.93 3.80 1x4aA6 SER 3 H -0.05 0.37 0.07 -0.55 8.46 8.30 1x4aA6 SER 3 HA -0.00 0.09 0.38 -0.75 4.49 4.20 1x4aA6 SER 3 HB2 -0.01 0.21 -0.04 -0.04 3.95 4.07 1x4aA6 SER 3 HB3 0.01 -0.05 -0.14 -0.04 3.93 3.70 1x4aA6 GLY 4 H 0.04 0.27 0.11 -0.55 8.43 8.30 1x4aA6 GLY 4 HA2 0.07 0.02 0.25 -0.51 4.01 3.84 1x4aA6 GLY 4 HA3 0.16 0.11 0.86 -0.51 4.01 4.63 1x4aA6 SER 5 H 0.20 0.12 0.03 -0.55 8.46 8.27 1x4aA6 SER 5 HA 0.08 -0.07 0.37 -0.75 4.49 4.12 1x4aA6 SER 5 HB2 0.05 0.11 -0.21 -0.04 3.95 3.86 1x4aA6 SER 5 HB3 0.04 0.03 0.02 -0.04 3.93 3.99 1x4aA6 SER 6 H 0.01 -0.04 0.05 -0.55 8.46 7.94 1x4aA6 SER 6 HA 0.01 0.29 0.96 -0.75 4.49 5.00 1x4aA6 SER 6 HB2 0.00 -0.10 -0.04 -0.04 3.95 3.77 1x4aA6 SER 6 HB3 -0.00 0.09 -0.00 -0.04 3.93 3.97 1x4aA6 GLY 7 H -0.01 0.02 0.04 -0.55 8.43 7.92 1x4aA6 GLY 7 HA2 -0.00 0.00 0.38 -0.51 4.01 3.88 1x4aA6 GLY 7 HA3 -0.00 0.22 0.74 -0.51 4.01 4.46 1x4aA6 MET 8 H -0.01 0.29 0.20 -0.55 8.47 8.40 1x4aA6 MET 8 HA -0.01 0.17 0.80 -0.75 4.52 4.73 1x4aA6 MET 8 HB2 -0.04 -0.12 -0.12 -0.04 2.15 1.83 1x4aA6 MET 8 HB3 -0.03 0.04 -0.06 -0.04 2.03 1.94 1x4aA6 MET 8 HG2 -0.01 0.02 0.05 -0.04 2.63 2.64 1x4aA6 MET 8 HG3 -0.01 0.09 0.19 -0.04 2.56 2.78 1x4aA6 MET 8 HE3 -0.01 0.03 0.01 -0.04 2.10 2.08 1x4aA6 SER 9 H -0.01 0.24 0.22 -0.55 8.46 8.37 1x4aA6 SER 9 HA -0.01 0.22 0.98 -0.75 4.49 4.93 1x4aA6 SER 9 HB2 -0.01 0.05 0.08 -0.04 3.95 4.04 1x4aA6 SER 9 HB3 -0.01 0.02 -0.08 -0.04 3.93 3.82 1x4aA6 GLY 10 H -0.01 0.34 0.25 -0.55 8.43 8.47 1x4aA6 GLY 10 HA2 -0.03 0.11 0.52 -0.51 4.01 4.10 1x4aA6 GLY 10 HA3 -0.02 0.06 0.34 -0.51 4.01 3.88 1x4aA6 GLY 11 H -0.08 0.15 0.04 -0.55 8.43 8.00 1x4aA6 GLY 11 HA2 -0.11 -0.00 0.39 -0.51 4.01 3.77 1x4aA6 GLY 11 HA3 -0.06 0.18 0.75 -0.51 4.01 4.37 1x4aA6 GLY 12 H -0.17 0.29 0.19 -0.55 8.43 8.19 1x4aA6 GLY 12 HA2 -0.07 0.08 0.50 -0.51 4.01 4.00 1x4aA6 GLY 12 HA3 -0.09 0.06 0.35 -0.51 4.01 3.82 1x4aA6 VAL 13 H -0.05 0.30 0.21 -0.55 8.24 8.15 1x4aA6 VAL 13 HA -0.04 0.12 0.69 -0.75 4.13 4.15 1x4aA6 VAL 13 HB -0.02 0.00 0.06 -0.04 2.12 2.12 1x4aA6 VAL 13 HG13 -0.09 0.01 -0.22 -0.04 0.97 0.63 1x4aA6 VAL 13 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.76 1x4aA6 ILE 14 H -0.02 0.08 0.11 -0.55 8.25 7.87 1x4aA6 ILE 14 HA -0.01 0.16 0.64 -0.75 4.18 4.21 1x4aA6 ILE 14 HB -0.01 0.00 -0.01 -0.04 1.89 1.83 1x4aA6 ILE 14 HG12 -0.01 -0.07 -0.01 -0.04 1.49 1.36 1x4aA6 ILE 14 HG13 -0.01 -0.01 0.04 -0.04 1.21 1.19 1x4aA6 ILE 14 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.81 1x4aA6 ILE 14 HD13 0.00 0.02 -0.07 -0.04 0.88 0.79 1x4aA6 ARG 15 H -0.02 0.02 0.15 -0.55 8.46 8.06 1x4aA6 ARG 15 HA -0.02 -0.02 0.39 -0.75 4.34 3.93 1x4aA6 ARG 15 HB2 -0.03 0.02 0.12 -0.04 1.90 1.97 1x4aA6 ARG 15 HB3 -0.03 0.08 0.05 -0.04 1.80 1.86 1x4aA6 ARG 15 HG2 -0.02 -0.04 0.10 -0.04 1.67 1.67 1x4aA6 ARG 15 HG3 -0.04 -0.03 0.11 -0.04 1.67 1.66 1x4aA6 ARG 15 HD2 -0.07 -0.00 0.02 -0.04 3.22 3.13 1x4aA6 ARG 15 HD3 -0.06 0.05 0.02 -0.04 3.22 3.18 1x4aA6 GLY 16 H -0.01 -0.01 0.19 -0.55 8.43 8.06 1x4aA6 GLY 16 HA2 -0.01 0.08 0.35 -0.51 4.01 3.92 1x4aA6 GLY 16 HA3 -0.01 0.00 0.35 -0.51 4.01 3.84 1x4aA6 PRO 17 HA -0.01 0.09 0.48 -0.51 4.44 4.50 1x4aA6 PRO 17 HB2 -0.01 0.01 -0.07 -0.04 2.28 2.17 1x4aA6 PRO 17 HB3 -0.01 0.05 0.01 -0.04 2.02 2.03 1x4aA6 PRO 17 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 1x4aA6 PRO 17 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1x4aA6 PRO 17 HD2 -0.01 0.06 0.20 -0.04 3.68 3.90 1x4aA6 PRO 17 HD3 -0.01 0.13 0.19 -0.04 3.65 3.92 1x4aA6 ALA 18 H -0.01 0.18 -0.04 -0.55 8.40 7.98 1x4aA6 ALA 18 HA -0.01 0.05 0.48 -0.75 4.34 4.11 1x4aA6 ALA 18 HB3 -0.01 0.04 -0.08 -0.04 1.41 1.32 1x4aA6 GLY 19 H -0.01 0.35 0.14 -0.55 8.43 8.36 1x4aA6 GLY 19 HA2 -0.01 0.04 0.42 -0.51 4.01 3.95 1x4aA6 GLY 19 HA3 -0.01 0.10 0.35 -0.51 4.01 3.94 1x4aA6 ASN 20 H -0.01 0.06 0.18 -0.55 8.53 8.21 1x4aA6 ASN 20 HA -0.02 0.31 0.89 -0.75 4.76 5.18 1x4aA6 ASN 20 HB2 -0.01 -0.07 0.07 -0.04 2.88 2.83 1x4aA6 ASN 20 HB3 -0.01 0.01 -0.03 -0.04 2.79 2.71 1x4aA6 ASN 20 HD21 -0.01 -0.10 -0.28 -0.04 7.03 6.60 1x4aA6 ASN 20 HD22 -0.01 0.01 -0.10 -0.04 7.74 7.61 1x4aA6 ASN 21 H -0.01 0.04 0.22 -0.55 8.53 8.23 1x4aA6 ASN 21 HA -0.02 0.24 0.95 -0.75 4.76 5.17 1x4aA6 ASN 21 HB2 0.00 -0.03 0.10 -0.04 2.88 2.91 1x4aA6 ASN 21 HB3 0.01 0.11 0.03 -0.04 2.79 2.90 1x4aA6 ASN 21 HD21 0.01 0.03 0.06 -0.04 7.03 7.08 1x4aA6 ASN 21 HD22 0.00 0.00 0.03 -0.04 7.74 7.74 1x4aA6 ASP 22 H -0.02 0.11 0.17 -0.55 8.40 8.11 1x4aA6 ASP 22 HA -0.06 0.16 0.65 -0.75 4.63 4.63 1x4aA6 ASP 22 HB2 0.01 -0.08 0.07 -0.04 2.71 2.67 1x4aA6 ASP 22 HB3 0.02 0.04 -0.05 -0.04 2.70 2.67 1x4aA6 CYS 23 H 0.15 0.15 0.13 -0.55 8.50 8.37 1x4aA6 CYS 23 HA 0.21 0.01 0.33 -0.75 4.58 4.37 1x4aA6 CYS 23 HB2 0.13 0.16 0.02 -0.04 2.97 3.24 1x4aA6 CYS 23 HB3 0.10 0.17 -0.03 -0.04 2.97 3.17 1x4aA6 ARG 24 H 0.14 0.13 0.20 -0.55 8.46 8.38 1x4aA6 ARG 24 HA 0.16 0.34 0.92 -0.75 4.34 5.01 1x4aA6 ARG 24 HB2 0.20 0.05 -0.02 -0.04 1.90 2.09 1x4aA6 ARG 24 HB3 0.11 -0.01 0.08 -0.04 1.80 1.94 1x4aA6 ARG 24 HG2 0.14 -0.14 0.31 -0.04 1.67 1.94 1x4aA6 ARG 24 HG3 0.19 0.02 0.09 -0.04 1.67 1.92 1x4aA6 ARG 24 HD2 0.06 -0.00 0.06 -0.04 3.22 3.30 1x4aA6 ARG 24 HD3 0.05 0.01 0.12 -0.04 3.22 3.36 1x4aA6 ILE 25 H 0.16 0.92 0.47 -0.55 8.25 9.25 1x4aA6 ILE 25 HA 0.29 0.12 1.03 -0.75 4.18 4.86 1x4aA6 ILE 25 HB -0.02 0.05 -0.03 -0.04 1.89 1.84 1x4aA6 ILE 25 HG12 0.27 0.07 0.08 -0.04 1.49 1.87 1x4aA6 ILE 25 HG13 -0.04 -0.12 0.17 -0.04 1.21 1.17 1x4aA6 ILE 25 HG23 0.10 -0.00 -0.23 -0.04 0.93 0.75 1x4aA6 ILE 25 HD13 0.18 0.01 -0.08 -0.04 0.88 0.94 1x4aA6 TYR 26 H 0.15 0.39 0.31 -0.55 8.29 8.59 1x4aA6 TYR 26 HA -0.45 0.16 1.04 -0.75 4.56 4.56 1x4aA6 TYR 26 HB2 -0.30 -0.09 0.05 -0.04 3.06 2.68 1x4aA6 TYR 26 HB3 -0.12 0.28 0.16 -0.04 2.98 3.26 1x4aA6 TYR 26 HD2 -1.23 -0.01 -0.12 -0.04 7.15 5.75 1x4aA6 TYR 26 HE2 -0.04 -0.03 -0.09 -0.04 6.85 6.65 1x4aA6 VAL 27 H -0.61 0.65 0.41 -0.55 8.24 8.14 1x4aA6 VAL 27 HA -0.18 0.19 1.09 -0.75 4.13 4.47 1x4aA6 VAL 27 HB -0.25 -0.06 0.18 -0.04 2.12 1.95 1x4aA6 VAL 27 HG13 0.03 0.00 -0.14 -0.04 0.97 0.82 1x4aA6 VAL 27 HG23 -0.17 -0.00 -0.12 -0.04 0.95 0.61 1x4aA6 GLY 28 H -0.18 0.76 0.38 -0.55 8.43 8.84 1x4aA6 GLY 28 HA2 -0.23 0.12 0.82 -0.51 4.01 4.20 1x4aA6 GLY 28 HA3 -0.04 0.00 0.31 -0.51 4.01 3.77 1x4aA6 ASN 29 H 0.00 0.10 0.07 -0.55 8.53 8.16 1x4aA6 ASN 29 HA -0.01 -0.01 0.36 -0.75 4.76 4.34 1x4aA6 ASN 29 HB2 0.01 -0.01 -0.25 -0.04 2.88 2.59 1x4aA6 ASN 29 HB3 0.01 0.10 0.28 -0.04 2.79 3.14 1x4aA6 ASN 29 HD21 0.01 0.13 -0.02 -0.04 7.03 7.12 1x4aA6 ASN 29 HD22 0.01 -0.03 0.03 -0.04 7.74 7.70 1x4aA6 LEU 30 H -0.02 0.15 0.09 -0.55 8.37 8.04 1x4aA6 LEU 30 HA 0.00 0.20 0.84 -0.75 4.35 4.65 1x4aA6 LEU 30 HB2 -0.04 0.25 -0.00 -0.04 1.64 1.80 1x4aA6 LEU 30 HB3 -0.04 -0.00 0.01 -0.04 1.64 1.56 1x4aA6 LEU 30 HG -0.04 0.09 -0.59 -0.04 1.64 1.05 1x4aA6 LEU 30 HD13 -0.10 0.03 -0.14 -0.04 0.93 0.67 1x4aA6 LEU 30 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.74 1x4aA6 PRO 31 HA -0.04 0.16 0.53 -0.51 4.44 4.58 1x4aA6 PRO 31 HB2 0.19 -0.14 -0.05 -0.04 2.28 2.24 1x4aA6 PRO 31 HB3 0.40 0.11 0.07 -0.04 2.02 2.56 1x4aA6 PRO 31 HG2 0.16 -0.05 -0.08 -0.04 2.03 2.03 1x4aA6 PRO 31 HG3 0.41 0.11 -0.04 -0.04 2.03 2.47 1x4aA6 PRO 31 HD2 -0.02 0.05 0.14 -0.04 3.68 3.81 1x4aA6 PRO 31 HD3 0.08 0.22 0.16 -0.04 3.65 4.06 1x4aA6 PRO 32 HA 0.00 0.16 0.55 -0.51 4.44 4.65 1x4aA6 PRO 32 HB2 0.02 0.04 0.01 -0.04 2.28 2.31 1x4aA6 PRO 32 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1x4aA6 PRO 32 HG2 0.05 0.05 0.07 -0.04 2.03 2.15 1x4aA6 PRO 32 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1x4aA6 PRO 32 HD2 0.11 0.08 0.21 -0.04 3.68 4.04 1x4aA6 PRO 32 HD3 -0.05 0.17 0.24 -0.04 3.65 3.97 1x4aA6 ASP 33 H 0.08 0.11 -0.16 -0.55 8.40 7.88 1x4aA6 ASP 33 HA 0.04 0.22 0.69 -0.75 4.63 4.83 1x4aA6 ASP 33 HB2 0.09 -0.02 0.07 -0.04 2.71 2.80 1x4aA6 ASP 33 HB3 0.07 -0.01 0.16 -0.04 2.70 2.88 1x4aA6 ILE 34 H 0.03 0.24 -0.85 -0.55 8.25 7.13 1x4aA6 ILE 34 HA 0.05 0.04 0.56 -0.75 4.18 4.08 1x4aA6 ILE 34 HB 0.01 -0.02 -0.01 -0.04 1.89 1.84 1x4aA6 ILE 34 HG12 -0.10 0.05 -0.04 -0.04 1.49 1.35 1x4aA6 ILE 34 HG13 -0.08 -0.05 0.08 -0.04 1.21 1.11 1x4aA6 ILE 34 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.69 1x4aA6 ILE 34 HD13 -0.27 -0.01 -0.03 -0.04 0.88 0.53 1x4aA6 ARG 35 H -0.01 0.08 0.14 -0.55 8.46 8.12 1x4aA6 ARG 35 HA -0.01 0.36 0.87 -0.75 4.34 4.80 1x4aA6 ARG 35 HB2 0.02 -0.17 0.06 -0.04 1.90 1.76 1x4aA6 ARG 35 HB3 -0.00 -0.18 0.18 -0.04 1.80 1.76 1x4aA6 ARG 35 HG2 0.01 0.05 -0.04 -0.04 1.67 1.64 1x4aA6 ARG 35 HG3 0.02 0.17 -0.70 -0.04 1.67 1.11 1x4aA6 ARG 35 HD2 0.04 0.14 -0.06 -0.04 3.22 3.30 1x4aA6 ARG 35 HD3 0.03 -0.15 -0.01 -0.04 3.22 3.05 1x4aA6 THR 36 H -0.02 0.20 0.15 -0.55 8.28 8.07 1x4aA6 THR 36 HA -0.05 0.20 0.60 -0.75 4.39 4.39 1x4aA6 THR 36 HB -0.03 0.02 0.04 -0.04 4.32 4.31 1x4aA6 THR 36 HG23 -0.05 0.02 -0.02 -0.04 1.22 1.13 1x4aA6 LYS 37 H -0.01 0.08 0.05 -0.55 8.42 7.98 1x4aA6 LYS 37 HA -0.01 0.17 0.50 -0.75 4.32 4.22 1x4aA6 LYS 37 HB2 -0.01 0.02 0.13 -0.04 1.87 1.97 1x4aA6 LYS 37 HB3 0.00 0.04 0.03 -0.04 1.79 1.83 1x4aA6 LYS 37 HG2 -0.02 0.06 -0.01 -0.04 1.46 1.45 1x4aA6 LYS 37 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.45 1x4aA6 LYS 37 HD2 -0.02 0.04 0.00 -0.04 1.69 1.67 1x4aA6 LYS 37 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1x4aA6 LYS 37 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1x4aA6 LYS 37 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 1x4aA6 ASP 38 H 0.02 0.07 -0.16 -0.55 8.40 7.78 1x4aA6 ASP 38 HA 0.07 0.12 0.31 -0.75 4.63 4.37 1x4aA6 ASP 38 HB2 0.01 -0.08 0.04 -0.04 2.71 2.65 1x4aA6 ASP 38 HB3 0.10 0.10 -0.04 -0.04 2.70 2.81 1x4aA6 ILE 39 H -0.01 0.23 -0.44 -0.55 8.25 7.48 1x4aA6 ILE 39 HA 0.09 0.08 0.35 -0.75 4.18 3.94 1x4aA6 ILE 39 HB -0.05 0.06 0.04 -0.04 1.89 1.90 1x4aA6 ILE 39 HG12 -0.09 0.00 -0.03 -0.04 1.49 1.34 1x4aA6 ILE 39 HG13 -0.08 -0.13 0.05 -0.04 1.21 1.00 1x4aA6 ILE 39 HG23 -0.05 -0.00 -0.04 -0.04 0.93 0.79 1x4aA6 ILE 39 HD13 -0.08 -0.00 -0.10 -0.04 0.88 0.65 1x4aA6 GLU 40 H 0.03 0.08 -1.01 -0.55 8.60 7.15 1x4aA6 GLU 40 HA 0.02 0.07 0.57 -0.75 4.29 4.19 1x4aA6 GLU 40 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.06 1x4aA6 GLU 40 HB3 0.01 0.01 0.38 -0.04 1.99 2.34 1x4aA6 GLU 40 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 1x4aA6 GLU 40 HG3 0.13 -0.06 -0.30 -0.04 2.34 2.07 1x4aA6 ASP 41 H 0.04 0.70 0.19 -0.55 8.40 8.78 1x4aA6 ASP 41 HA 0.04 0.03 0.31 -0.75 4.63 4.25 1x4aA6 ASP 41 HB2 0.04 0.03 0.04 -0.04 2.71 2.78 1x4aA6 ASP 41 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 1x4aA6 VAL 42 H 0.15 0.31 -0.70 -0.55 8.24 7.45 1x4aA6 VAL 42 HA 0.12 0.04 0.36 -0.75 4.13 3.90 1x4aA6 VAL 42 HB 0.21 -0.02 0.08 -0.04 2.12 2.36 1x4aA6 VAL 42 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 1x4aA6 VAL 42 HG23 0.19 -0.07 -0.07 -0.04 0.95 0.97 1x4aA6 PHE 43 H 0.49 0.38 -0.13 -0.55 8.34 8.53 1x4aA6 PHE 43 HA 0.24 0.06 0.40 -0.75 4.62 4.57 1x4aA6 PHE 43 HB2 0.02 0.17 0.13 -0.04 3.15 3.43 1x4aA6 PHE 43 HB3 0.20 -0.10 -0.08 -0.04 3.06 3.05 1x4aA6 PHE 43 HD2 0.17 0.07 0.03 -0.04 7.28 7.51 1x4aA6 PHE 43 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.22 1x4aA6 PHE 43 HZ -0.03 0.01 -0.10 -0.04 7.32 7.15 1x4aA6 TYR 44 H 0.36 0.57 -0.41 -0.55 8.29 8.26 1x4aA6 TYR 44 HA 0.18 -0.01 0.20 -0.75 4.56 4.18 1x4aA6 TYR 44 HB2 0.08 0.09 -0.01 -0.04 3.06 3.18 1x4aA6 TYR 44 HB3 0.08 0.18 -0.03 -0.04 2.98 3.18 1x4aA6 TYR 44 HD2 0.04 -0.02 -0.08 -0.04 7.15 7.05 1x4aA6 TYR 44 HE2 0.03 -0.05 0.02 -0.04 6.85 6.82 1x4aA6 LYS 45 H 0.23 0.37 -0.85 -0.55 8.42 7.60 1x4aA6 LYS 45 HA 0.09 0.01 0.33 -0.75 4.32 3.99 1x4aA6 LYS 45 HB2 -0.06 -0.09 0.11 -0.04 1.87 1.78 1x4aA6 LYS 45 HB3 0.03 0.20 0.14 -0.04 1.79 2.12 1x4aA6 LYS 45 HG2 -0.12 0.03 0.01 -0.04 1.46 1.33 1x4aA6 LYS 45 HG3 -0.13 -0.00 -0.24 -0.04 1.46 1.05 1x4aA6 LYS 45 HD2 -0.90 -0.05 -0.15 -0.04 1.69 0.55 1x4aA6 LYS 45 HD3 -0.36 -0.01 -0.08 -0.04 1.68 1.19 1x4aA6 LYS 45 HE2 -0.18 -0.04 -0.01 -0.04 2.99 2.73 1x4aA6 LYS 45 HE3 -0.15 0.02 -0.00 -0.04 2.99 2.82 1x4aA6 TYR 46 H 0.32 0.53 -0.49 -0.55 8.29 8.11 1x4aA6 TYR 46 HA -0.00 0.13 0.78 -0.75 4.56 4.71 1x4aA6 TYR 46 HB2 0.16 0.20 0.13 -0.04 3.06 3.52 1x4aA6 TYR 46 HB3 -0.03 -0.14 -0.08 -0.04 2.98 2.69 1x4aA6 TYR 46 HD2 -0.05 0.03 -0.03 -0.04 7.15 7.07 1x4aA6 TYR 46 HE2 -0.16 0.01 -0.07 -0.04 6.85 6.59 1x4aA6 GLY 47 H 0.25 0.14 -0.07 -0.55 8.43 8.21 1x4aA6 GLY 47 HA2 -0.03 0.17 0.57 -0.51 4.01 4.21 1x4aA6 GLY 47 HA3 0.09 -0.16 0.37 -0.51 4.01 3.80 1x4aA6 ALA 48 H 0.06 0.06 0.20 -0.55 8.40 8.18 1x4aA6 ALA 48 HA -0.59 0.26 0.95 -0.75 4.34 4.22 1x4aA6 ALA 48 HB3 -0.08 0.01 0.01 -0.04 1.41 1.32 1x4aA6 ILE 49 H 0.00 0.23 0.16 -0.55 8.25 8.10 1x4aA6 ILE 49 HA -0.28 0.18 1.03 -0.75 4.18 4.35 1x4aA6 ILE 49 HB -0.03 -0.01 0.01 -0.04 1.89 1.83 1x4aA6 ILE 49 HG12 -0.72 0.02 -0.16 -0.04 1.49 0.59 1x4aA6 ILE 49 HG13 -0.28 -0.08 -0.57 -0.04 1.21 0.24 1x4aA6 ILE 49 HG23 -0.19 0.01 -0.06 -0.04 0.93 0.65 1x4aA6 ILE 49 HD13 -0.02 0.04 -0.03 -0.04 0.88 0.83 1x4aA6 ARG 50 H -0.10 1.08 0.45 -0.55 8.46 9.34 1x4aA6 ARG 50 HA -0.00 0.12 0.74 -0.75 4.34 4.45 1x4aA6 ARG 50 HB2 0.01 -0.05 -0.13 -0.04 1.90 1.69 1x4aA6 ARG 50 HB3 -0.01 0.08 -0.02 -0.04 1.80 1.81 1x4aA6 ARG 50 HG2 0.00 -0.02 -0.17 -0.04 1.67 1.44 1x4aA6 ARG 50 HG3 0.00 -0.01 0.07 -0.04 1.67 1.69 1x4aA6 ARG 50 HD2 0.02 0.02 -0.06 -0.04 3.22 3.16 1x4aA6 ARG 50 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.14 1x4aA6 ASP 51 H -0.08 0.26 0.27 -0.55 8.40 8.30 1x4aA6 ASP 51 HA -0.03 0.09 0.35 -0.75 4.63 4.28 1x4aA6 ASP 51 HB2 -0.01 0.24 -0.16 -0.04 2.71 2.73 1x4aA6 ASP 51 HB3 -0.02 -0.04 -0.13 -0.04 2.70 2.47 1x4aA6 ILE 52 H -0.04 0.25 0.11 -0.55 8.25 8.03 1x4aA6 ILE 52 HA -0.06 0.27 0.94 -0.75 4.18 4.57 1x4aA6 ILE 52 HB -0.06 -0.03 0.05 -0.04 1.89 1.80 1x4aA6 ILE 52 HG12 -0.20 0.02 -0.06 -0.04 1.49 1.21 1x4aA6 ILE 52 HG13 -0.12 -0.08 -0.71 -0.04 1.21 0.26 1x4aA6 ILE 52 HG23 -0.09 -0.00 -0.25 -0.04 0.93 0.55 1x4aA6 ILE 52 HD13 -0.09 0.02 -0.14 -0.04 0.88 0.63 1x4aA6 ASP 53 H 0.04 0.65 0.19 -0.55 8.40 8.73 1x4aA6 ASP 53 HA -0.00 0.19 0.93 -0.75 4.63 5.00 1x4aA6 ASP 53 HB2 0.07 0.07 0.23 -0.04 2.71 3.04 1x4aA6 ASP 53 HB3 0.03 0.01 0.03 -0.04 2.70 2.74 1x4aA6 LEU 54 H -0.03 0.27 0.11 -0.55 8.37 8.18 1x4aA6 LEU 54 HA -0.07 0.15 1.10 -0.75 4.35 4.78 1x4aA6 LEU 54 HB2 -0.08 -0.05 -0.17 -0.04 1.64 1.30 1x4aA6 LEU 54 HB3 -0.07 -0.01 0.03 -0.04 1.64 1.55 1x4aA6 LEU 54 HG -0.16 0.04 -0.43 -0.04 1.64 1.04 1x4aA6 LEU 54 HD13 -0.12 0.02 -0.32 -0.04 0.93 0.47 1x4aA6 LEU 54 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.61 1x4aA6 LYS 55 H -0.36 0.52 0.32 -0.55 8.42 8.34 1x4aA6 LYS 55 HA -0.15 0.08 0.52 -0.75 4.32 4.01 1x4aA6 LYS 55 HB2 -1.80 0.00 0.17 -0.04 1.87 0.21 1x4aA6 LYS 55 HB3 -0.37 0.04 -0.07 -0.04 1.79 1.35 1x4aA6 LYS 55 HG2 -0.00 -0.05 -0.11 -0.04 1.46 1.25 1x4aA6 LYS 55 HG3 0.33 -0.00 -0.03 -0.04 1.46 1.72 1x4aA6 LYS 55 HD2 0.29 0.04 -0.05 -0.04 1.69 1.93 1x4aA6 LYS 55 HD3 0.06 0.00 -0.03 -0.04 1.68 1.67 1x4aA6 LYS 55 HE2 0.11 -0.02 -0.05 -0.04 2.99 2.99 1x4aA6 LYS 55 HE3 0.31 0.01 -0.03 -0.04 2.99 3.24 1x4aA6 ASN 56 H -0.64 0.06 0.12 -0.55 8.53 7.52 1x4aA6 ASN 56 HA -0.17 -0.07 0.37 -0.75 4.76 4.14 1x4aA6 ASN 56 HB2 -0.13 -0.06 -0.37 -0.04 2.88 2.27 1x4aA6 ASN 56 HB3 -0.08 0.09 0.15 -0.04 2.79 2.91 1x4aA6 ASN 56 HD21 -0.03 0.01 -0.19 -0.04 7.03 6.78 1x4aA6 ASN 56 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.67 1x4aA6 ARG 57 H 0.01 0.28 0.02 -0.55 8.46 8.22 1x4aA6 ARG 57 HA 0.02 0.01 0.34 -0.75 4.34 3.96 1x4aA6 ARG 57 HB2 -0.01 0.28 -0.44 -0.04 1.90 1.69 1x4aA6 ARG 57 HB3 0.09 0.05 -0.19 -0.04 1.80 1.70 1x4aA6 ARG 57 HG2 0.04 -0.07 0.08 -0.04 1.67 1.69 1x4aA6 ARG 57 HG3 0.02 -0.03 0.18 -0.04 1.67 1.80 1x4aA6 ARG 57 HD2 0.01 0.07 0.07 -0.04 3.22 3.32 1x4aA6 ARG 57 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 1x4aA6 ARG 58 H 0.04 0.08 0.10 -0.55 8.46 8.13 1x4aA6 ARG 58 HA 0.05 0.00 0.34 -0.75 4.34 3.98 1x4aA6 ARG 58 HB2 0.03 -0.01 0.15 -0.04 1.90 2.04 1x4aA6 ARG 58 HB3 0.04 0.03 0.01 -0.04 1.80 1.84 1x4aA6 ARG 58 HG2 0.03 0.01 -0.01 -0.04 1.67 1.66 1x4aA6 ARG 58 HG3 0.03 -0.03 0.12 -0.04 1.67 1.75 1x4aA6 ARG 58 HD2 0.02 0.00 0.03 -0.04 3.22 3.24 1x4aA6 ARG 58 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 1x4aA6 GLY 59 H 0.05 -0.05 0.23 -0.55 8.43 8.12 1x4aA6 GLY 59 HA2 0.03 -0.05 0.34 -0.51 4.01 3.81 1x4aA6 GLY 59 HA3 0.07 0.20 0.93 -0.51 4.01 4.70 1x4aA6 GLY 60 H 0.04 -0.08 0.22 -0.55 8.43 8.06 1x4aA6 GLY 60 HA2 0.02 -0.02 0.36 -0.51 4.01 3.86 1x4aA6 GLY 60 HA3 0.02 0.17 0.70 -0.51 4.01 4.39 1x4aA6 PRO 61 HA 0.03 0.12 0.49 -0.51 4.44 4.57 1x4aA6 PRO 61 HB2 0.02 0.00 0.10 -0.04 2.28 2.36 1x4aA6 PRO 61 HB3 -0.02 0.05 0.11 -0.04 2.02 2.12 1x4aA6 PRO 61 HG2 0.03 -0.07 0.02 -0.04 2.03 1.97 1x4aA6 PRO 61 HG3 -0.00 0.04 -0.01 -0.04 2.03 2.02 1x4aA6 PRO 61 HD2 0.03 0.13 0.16 -0.04 3.68 3.96 1x4aA6 PRO 61 HD3 0.01 0.10 0.11 -0.04 3.65 3.83 1x4aA6 PRO 62 HA 0.04 -0.00 0.59 -0.51 4.44 4.56 1x4aA6 PRO 62 HB2 -0.06 0.02 -0.08 -0.04 2.28 2.12 1x4aA6 PRO 62 HB3 -0.04 -0.00 0.06 -0.04 2.02 2.00 1x4aA6 PRO 62 HG2 -0.02 0.08 -0.19 -0.04 2.03 1.86 1x4aA6 PRO 62 HG3 -0.01 0.02 -0.09 -0.04 2.03 1.91 1x4aA6 PRO 62 HD2 -0.00 0.19 0.19 -0.04 3.68 4.01 1x4aA6 PRO 62 HD3 0.01 0.08 0.13 -0.04 3.65 3.83 1x4aA6 PHE 63 H -0.36 0.06 0.29 -0.55 8.34 7.77 1x4aA6 PHE 63 HA -0.24 0.41 1.05 -0.75 4.62 5.08 1x4aA6 PHE 63 HB2 -0.12 0.02 0.02 -0.04 3.15 3.03 1x4aA6 PHE 63 HB3 0.01 0.02 -0.05 -0.04 3.06 3.00 1x4aA6 PHE 63 HD2 0.27 0.16 -0.00 -0.04 7.28 7.67 1x4aA6 PHE 63 HE2 0.14 0.12 -0.04 -0.04 7.38 7.55 1x4aA6 PHE 63 HZ 0.09 0.05 -0.06 -0.04 7.32 7.36 1x4aA6 ALA 64 H -0.37 0.50 0.34 -0.55 8.40 8.32 1x4aA6 ALA 64 HA 0.11 0.19 0.91 -0.75 4.34 4.80 1x4aA6 ALA 64 HB3 -0.10 -0.02 -0.27 -0.04 1.41 0.98 1x4aA6 PHE 65 H 0.31 0.68 0.33 -0.55 8.34 9.11 1x4aA6 PHE 65 HA 0.01 0.32 1.21 -0.75 4.62 5.41 1x4aA6 PHE 65 HB2 0.04 -0.07 0.22 -0.04 3.15 3.30 1x4aA6 PHE 65 HB3 0.07 0.02 -0.04 -0.04 3.06 3.07 1x4aA6 PHE 65 HD2 0.15 0.04 -0.08 -0.04 7.28 7.35 1x4aA6 PHE 65 HE2 0.31 0.01 -0.07 -0.04 7.38 7.58 1x4aA6 PHE 65 HZ 0.16 0.04 -0.03 -0.04 7.32 7.44 1x4aA6 VAL 66 H -0.11 0.58 0.36 -0.55 8.24 8.52 1x4aA6 VAL 66 HA -0.14 0.15 0.96 -0.75 4.13 4.35 1x4aA6 VAL 66 HB -0.43 -0.00 0.14 -0.04 2.12 1.78 1x4aA6 VAL 66 HG13 -0.54 0.00 -0.02 -0.04 0.97 0.37 1x4aA6 VAL 66 HG23 -0.48 0.00 -0.08 -0.04 0.95 0.35 1x4aA6 GLU 67 H -0.13 0.60 0.42 -0.55 8.60 8.95 1x4aA6 GLU 67 HA 0.07 0.32 1.03 -0.75 4.29 4.95 1x4aA6 GLU 67 HB2 0.03 0.02 -0.06 -0.04 2.09 2.03 1x4aA6 GLU 67 HB3 -0.01 -0.12 0.15 -0.04 1.99 1.97 1x4aA6 GLU 67 HG2 0.03 0.02 -0.14 -0.04 2.34 2.21 1x4aA6 GLU 67 HG3 0.08 -0.00 -0.17 -0.04 2.34 2.21 1x4aA6 PHE 68 H 0.25 0.68 0.29 -0.55 8.34 9.02 1x4aA6 PHE 68 HA 0.01 0.14 0.85 -0.75 4.62 4.87 1x4aA6 PHE 68 HB2 0.05 0.07 0.24 -0.04 3.15 3.47 1x4aA6 PHE 68 HB3 0.03 -0.08 0.17 -0.04 3.06 3.14 1x4aA6 PHE 68 HD2 0.02 0.08 0.09 -0.04 7.28 7.43 1x4aA6 PHE 68 HE2 0.08 -0.01 -0.14 -0.04 7.38 7.26 1x4aA6 PHE 68 HZ 0.30 0.04 -0.12 -0.04 7.32 7.50 1x4aA6 GLU 69 H 0.23 0.18 0.20 -0.55 8.60 8.66 1x4aA6 GLU 69 HA 0.07 0.17 0.60 -0.75 4.29 4.38 1x4aA6 GLU 69 HB2 0.08 -0.07 0.12 -0.04 2.09 2.19 1x4aA6 GLU 69 HB3 0.05 0.03 -0.00 -0.04 1.99 2.02 1x4aA6 GLU 69 HG2 0.04 -0.04 -0.24 -0.04 2.34 2.07 1x4aA6 GLU 69 HG3 0.03 0.01 -0.09 -0.04 2.34 2.26 1x4aA6 ASP 70 H 0.13 0.01 0.13 -0.55 8.40 8.12 1x4aA6 ASP 70 HA 0.04 0.36 1.01 -0.75 4.63 5.28 1x4aA6 ASP 70 HB2 0.02 -0.13 0.06 -0.04 2.71 2.63 1x4aA6 ASP 70 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 1x4aA6 PRO 71 HA 0.05 0.19 0.40 -0.51 4.44 4.57 1x4aA6 PRO 71 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 1x4aA6 PRO 71 HB3 0.02 0.10 0.20 -0.04 2.02 2.29 1x4aA6 PRO 71 HG2 0.00 0.02 0.15 -0.04 2.03 2.17 1x4aA6 PRO 71 HG3 0.01 0.10 0.15 -0.04 2.03 2.24 1x4aA6 PRO 71 HD2 0.01 0.04 0.26 -0.04 3.68 3.95 1x4aA6 PRO 71 HD3 0.02 0.27 0.28 -0.04 3.65 4.18 1x4aA6 ARG 72 H -0.01 0.19 0.04 -0.55 8.46 8.13 1x4aA6 ARG 72 HA -0.03 0.09 0.32 -0.75 4.34 3.97 1x4aA6 ARG 72 HB2 -0.03 -0.06 0.06 -0.04 1.90 1.84 1x4aA6 ARG 72 HB3 -0.03 0.08 0.00 -0.04 1.80 1.82 1x4aA6 ARG 72 HG2 -0.02 0.02 0.08 -0.04 1.67 1.71 1x4aA6 ARG 72 HG3 -0.01 -0.02 0.11 -0.04 1.67 1.71 1x4aA6 ARG 72 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 1x4aA6 ARG 72 HD3 -0.02 0.03 0.02 -0.04 3.22 3.22 1x4aA6 ASP 73 H -0.08 0.04 -0.40 -0.55 8.40 7.41 1x4aA6 ASP 73 HA -0.16 0.13 0.35 -0.75 4.63 4.20 1x4aA6 ASP 73 HB2 -0.13 -0.08 0.06 -0.04 2.71 2.51 1x4aA6 ASP 73 HB3 -0.58 0.06 -0.11 -0.04 2.70 2.02 1x4aA6 ALA 74 H -0.29 0.37 -0.10 -0.55 8.40 7.84 1x4aA6 ALA 74 HA -0.86 0.01 0.30 -0.75 4.34 3.04 1x4aA6 ALA 74 HB3 0.16 0.10 0.02 -0.04 1.41 1.65 1x4aA6 GLU 75 H -0.04 0.60 -0.68 -0.55 8.60 7.93 1x4aA6 GLU 75 HA 0.26 0.03 0.49 -0.75 4.29 4.32 1x4aA6 GLU 75 HB2 0.00 0.12 0.16 -0.04 2.09 2.33 1x4aA6 GLU 75 HB3 0.07 -0.01 -0.02 -0.04 1.99 1.99 1x4aA6 GLU 75 HG2 0.36 -0.09 -0.12 -0.04 2.34 2.45 1x4aA6 GLU 75 HG3 0.08 -0.01 -0.18 -0.04 2.34 2.19 1x4aA6 ASP 76 H -0.08 0.62 0.21 -0.55 8.40 8.60 1x4aA6 ASP 76 HA -0.03 0.01 0.29 -0.75 4.63 4.14 1x4aA6 ASP 76 HB2 -0.08 0.02 0.17 -0.04 2.71 2.79 1x4aA6 ASP 76 HB3 0.04 0.00 -0.03 -0.04 2.70 2.68 1x4aA6 ALA 77 H -0.34 0.77 -0.72 -0.55 8.40 7.56 1x4aA6 ALA 77 HA -1.09 0.01 0.47 -0.75 4.34 2.98 1x4aA6 ALA 77 HB3 -0.41 0.02 -0.06 -0.04 1.41 0.92 1x4aA6 VAL 78 H -0.16 0.54 0.08 -0.55 8.24 8.16 1x4aA6 VAL 78 HA -0.11 -0.06 0.30 -0.75 4.13 3.51 1x4aA6 VAL 78 HB -0.42 0.18 0.19 -0.04 2.12 2.04 1x4aA6 VAL 78 HG13 -0.62 0.01 -0.06 -0.04 0.97 0.26 1x4aA6 VAL 78 HG23 -0.58 -0.02 -0.19 -0.04 0.95 0.12 1x4aA6 TYR 79 H 0.06 0.73 -0.43 -0.55 8.29 8.11 1x4aA6 TYR 79 HA -0.08 0.09 0.56 -0.75 4.56 4.38 1x4aA6 TYR 79 HB2 -0.07 0.03 -0.17 -0.04 3.06 2.80 1x4aA6 TYR 79 HB3 -0.03 -0.00 -0.06 -0.04 2.98 2.84 1x4aA6 TYR 79 HD2 -0.01 0.03 -0.06 -0.04 7.15 7.07 1x4aA6 TYR 79 HE2 0.11 -0.03 -0.04 -0.04 6.85 6.84 1x4aA6 GLY 80 H -0.10 0.22 -0.49 -0.55 8.43 7.52 1x4aA6 GLY 80 HA2 0.06 0.09 0.72 -0.51 4.01 4.37 1x4aA6 GLY 80 HA3 0.03 -0.03 0.42 -0.51 4.01 3.92 1x4aA6 ARG 81 H -0.26 0.22 0.18 -0.55 8.46 8.05 1x4aA6 ARG 81 HA -0.17 -0.01 0.22 -0.75 4.34 3.63 1x4aA6 ARG 81 HB2 -0.29 0.07 -0.01 -0.04 1.90 1.63 1x4aA6 ARG 81 HB3 -0.24 -0.07 -0.06 -0.04 1.80 1.38 1x4aA6 ARG 81 HG2 -0.50 0.02 0.06 -0.04 1.67 1.20 1x4aA6 ARG 81 HG3 -1.82 -0.05 -0.04 -0.04 1.67 -0.29 1x4aA6 ARG 81 HD2 -0.61 -0.04 -0.05 -0.04 3.22 2.47 1x4aA6 ARG 81 HD3 -0.65 0.02 -0.01 -0.04 3.22 2.54 1x4aA6 ASP 82 H -0.07 0.14 -0.92 -0.55 8.40 7.00 1x4aA6 ASP 82 HA -0.01 -0.33 0.41 -0.75 4.63 3.94 1x4aA6 ASP 82 HB2 -0.11 0.29 0.24 -0.04 2.71 3.09 1x4aA6 ASP 82 HB3 -0.08 0.03 -0.09 -0.04 2.70 2.52 1x4aA6 GLY 83 H 0.05 0.02 0.39 -0.55 8.43 8.35 1x4aA6 GLY 83 HA2 0.04 0.02 0.37 -0.51 4.01 3.93 1x4aA6 GLY 83 HA3 0.04 0.12 0.88 -0.51 4.01 4.54 1x4aA6 TYR 84 H 0.17 0.20 0.31 -0.55 8.29 8.41 1x4aA6 TYR 84 HA 0.02 0.06 0.58 -0.75 4.56 4.46 1x4aA6 TYR 84 HB2 -0.03 0.14 0.19 -0.04 3.06 3.32 1x4aA6 TYR 84 HB3 0.01 -0.11 0.14 -0.04 2.98 2.98 1x4aA6 TYR 84 HD2 0.02 -0.01 -0.00 -0.04 7.15 7.12 1x4aA6 TYR 84 HE2 0.13 -0.03 -0.05 -0.04 6.85 6.86 1x4aA6 ASP 85 H -0.00 0.16 0.15 -0.55 8.40 8.16 1x4aA6 ASP 85 HA -0.09 0.39 0.95 -0.75 4.63 5.12 1x4aA6 ASP 85 HB2 -0.10 -0.10 -0.02 -0.04 2.71 2.44 1x4aA6 ASP 85 HB3 -0.04 0.05 -0.07 -0.04 2.70 2.60 1x4aA6 TYR 86 H -0.11 0.65 0.25 -0.55 8.29 8.54 1x4aA6 TYR 86 HA -0.35 0.15 1.00 -0.75 4.56 4.60 1x4aA6 TYR 86 HB2 -0.68 0.02 -0.11 -0.04 3.06 2.24 1x4aA6 TYR 86 HB3 -0.14 0.06 0.11 -0.04 2.98 2.96 1x4aA6 TYR 86 HD2 0.07 0.02 -0.19 -0.04 7.15 7.01 1x4aA6 TYR 86 HE2 0.08 0.01 -0.07 -0.04 6.85 6.81 1x4aA6 ASP 87 H -0.52 0.22 0.16 -0.55 8.40 7.71 1x4aA6 ASP 87 HA -0.33 0.09 0.35 -0.75 4.63 3.99 1x4aA6 ASP 87 HB2 0.05 -0.07 -0.21 -0.04 2.71 2.44 1x4aA6 ASP 87 HB3 0.02 0.17 0.25 -0.04 2.70 3.10 1x4aA6 GLY 88 H -0.25 0.06 -0.47 -0.55 8.43 7.23 1x4aA6 GLY 88 HA2 -0.18 0.02 0.16 -0.51 4.01 3.50 1x4aA6 GLY 88 HA3 -0.32 0.13 0.46 -0.51 4.01 3.77 1x4aA6 TYR 89 H -0.14 0.37 -0.64 -0.55 8.29 7.33 1x4aA6 TYR 89 HA -0.01 0.12 0.79 -0.75 4.56 4.71 1x4aA6 TYR 89 HB2 0.03 0.20 0.04 -0.04 3.06 3.29 1x4aA6 TYR 89 HB3 0.01 0.00 -0.13 -0.04 2.98 2.82 1x4aA6 TYR 89 HD2 0.03 0.01 -0.08 -0.04 7.15 7.07 1x4aA6 TYR 89 HE2 0.01 -0.15 0.01 -0.04 6.85 6.68 1x4aA6 ARG 90 H 0.12 0.11 0.08 -0.55 8.46 8.22 1x4aA6 ARG 90 HA 0.03 0.20 0.76 -0.75 4.34 4.58 1x4aA6 ARG 90 HB2 0.05 -0.09 0.18 -0.04 1.90 1.99 1x4aA6 ARG 90 HB3 0.04 0.09 0.02 -0.04 1.80 1.90 1x4aA6 ARG 90 HG2 0.03 0.01 -0.03 -0.04 1.67 1.63 1x4aA6 ARG 90 HG3 0.02 0.06 -0.14 -0.04 1.67 1.57 1x4aA6 ARG 90 HD2 0.06 -0.10 -0.06 -0.04 3.22 3.08 1x4aA6 ARG 90 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 1x4aA6 LEU 91 H 0.04 0.68 0.39 -0.55 8.37 8.94 1x4aA6 LEU 91 HA 0.04 0.38 0.65 -0.75 4.35 4.66 1x4aA6 LEU 91 HB2 0.13 -0.11 0.12 -0.04 1.64 1.74 1x4aA6 LEU 91 HB3 0.07 0.02 0.11 -0.04 1.64 1.80 1x4aA6 LEU 91 HG 0.04 0.02 0.12 -0.04 1.64 1.78 1x4aA6 LEU 91 HD13 0.04 -0.06 -0.05 -0.04 0.93 0.82 1x4aA6 LEU 91 HD23 0.06 -0.02 0.07 -0.04 0.89 0.96 1x4aA6 ARG 92 H 0.02 0.80 0.30 -0.55 8.46 9.02 1x4aA6 ARG 92 HA 0.02 0.13 1.05 -0.75 4.34 4.79 1x4aA6 ARG 92 HB2 0.02 0.06 -0.10 -0.04 1.90 1.84 1x4aA6 ARG 92 HB3 0.02 -0.12 0.01 -0.04 1.80 1.67 1x4aA6 ARG 92 HG2 0.03 -0.05 -0.18 -0.04 1.67 1.43 1x4aA6 ARG 92 HG3 0.01 0.05 -0.01 -0.04 1.67 1.68 1x4aA6 ARG 92 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.11 1x4aA6 ARG 92 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1x4aA6 VAL 93 H 0.00 0.15 0.15 -0.55 8.24 8.00 1x4aA6 VAL 93 HA -0.00 0.20 1.11 -0.75 4.13 4.68 1x4aA6 VAL 93 HB -0.02 0.06 0.06 -0.04 2.12 2.18 1x4aA6 VAL 93 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 1x4aA6 VAL 93 HG23 0.14 0.01 -0.34 -0.04 0.95 0.71 1x4aA6 GLU 94 H 0.00 0.76 0.40 -0.55 8.60 9.21 1x4aA6 GLU 94 HA -0.19 0.10 0.60 -0.75 4.29 4.05 1x4aA6 GLU 94 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.11 1x4aA6 GLU 94 HB3 -0.03 0.10 -0.18 -0.04 1.99 1.84 1x4aA6 GLU 94 HG2 0.16 -0.01 -0.10 -0.04 2.34 2.35 1x4aA6 GLU 94 HG3 0.09 0.09 -0.25 -0.04 2.34 2.23 1x4aA6 PHE 95 H -0.01 0.12 0.14 -0.55 8.34 8.04 1x4aA6 PHE 95 HA 0.08 0.04 0.63 -0.75 4.62 4.62 1x4aA6 PHE 95 HB2 0.02 0.00 0.08 -0.04 3.15 3.21 1x4aA6 PHE 95 HB3 0.04 -0.03 -0.10 -0.04 3.06 2.93 1x4aA6 PHE 95 HD2 0.06 0.10 0.06 -0.04 7.28 7.45 1x4aA6 PHE 95 HE2 0.13 -0.03 -0.13 -0.04 7.38 7.31 1x4aA6 PHE 95 HZ 0.08 -0.05 -0.17 -0.04 7.32 7.14 1x4aA6 PRO 96 HA 0.01 0.13 0.54 -0.51 4.44 4.62 1x4aA6 PRO 96 HB2 0.21 0.06 -0.01 -0.04 2.28 2.49 1x4aA6 PRO 96 HB3 0.39 0.00 0.07 -0.04 2.02 2.44 1x4aA6 PRO 96 HG2 0.23 0.07 0.11 -0.04 2.03 2.39 1x4aA6 PRO 96 HG3 0.42 -0.01 -0.05 -0.04 2.03 2.36 1x4aA6 PRO 96 HD2 0.34 0.11 0.28 -0.04 3.68 4.36 1x4aA6 PRO 96 HD3 0.37 0.01 0.38 -0.04 3.65 4.37 1x4aA6 ARG 97 H 0.11 0.19 -0.02 -0.55 8.46 8.18 1x4aA6 ARG 97 HA 0.03 0.08 0.37 -0.75 4.34 4.07 1x4aA6 ARG 97 HB2 0.02 0.18 -0.26 -0.04 1.90 1.80 1x4aA6 ARG 97 HB3 0.02 -0.06 -0.10 -0.04 1.80 1.62 1x4aA6 ARG 97 HG2 -0.00 -0.08 -0.17 -0.04 1.67 1.37 1x4aA6 ARG 97 HG3 0.00 -0.00 0.04 -0.04 1.67 1.66 1x4aA6 ARG 97 HD2 0.00 0.05 -0.08 -0.04 3.22 3.16 1x4aA6 ARG 97 HD3 -0.00 -0.04 -0.06 -0.04 3.22 3.08 1x4aA6 SER 98 H -0.01 0.19 0.09 -0.55 8.46 8.18 1x4aA6 SER 98 HA -0.11 0.21 0.91 -0.75 4.49 4.75 1x4aA6 SER 98 HB2 -0.18 -0.02 -0.07 -0.04 3.95 3.65 1x4aA6 SER 98 HB3 -0.04 0.01 0.00 -0.04 3.93 3.86 1x4aA6 GLY 99 H -0.06 0.28 0.06 -0.55 8.43 8.16 1x4aA6 GLY 99 HA2 -0.02 0.08 0.73 -0.51 4.01 4.28 1x4aA6 GLY 99 HA3 -0.02 0.08 0.22 -0.51 4.01 3.77 1x4aA6 ARG 100 H -0.02 0.08 0.11 -0.55 8.46 8.08 1x4aA6 ARG 100 HA -0.02 0.06 0.36 -0.75 4.34 3.99 1x4aA6 ARG 100 HB2 -0.01 -0.00 0.13 -0.04 1.90 1.98 1x4aA6 ARG 100 HB3 -0.01 0.01 -0.06 -0.04 1.80 1.70 1x4aA6 ARG 100 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 1x4aA6 ARG 100 HG3 -0.01 0.01 0.03 -0.04 1.67 1.66 1x4aA6 ARG 100 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 1x4aA6 ARG 100 HD3 -0.01 0.01 0.01 -0.04 3.22 3.18 1x4aA6 GLY 101 H -0.01 0.12 0.04 -0.55 8.43 8.02 1x4aA6 GLY 101 HA2 -0.01 0.04 0.52 -0.51 4.01 4.05 1x4aA6 GLY 101 HA3 -0.01 0.12 0.40 -0.51 4.01 4.01 1x4aA6 THR 102 H -0.01 0.20 -0.04 -0.55 8.28 7.88 1x4aA6 THR 102 HA -0.01 0.13 0.69 -0.75 4.39 4.45 1x4aA6 THR 102 HB -0.01 -0.02 0.09 -0.04 4.32 4.34 1x4aA6 THR 102 HG23 -0.00 0.01 0.02 -0.04 1.22 1.20 1x4aA6 GLY 103 H -0.01 0.23 -0.06 -0.55 8.43 8.04 1x4aA6 GLY 103 HA2 -0.00 0.18 0.83 -0.51 4.01 4.50 1x4aA6 GLY 103 HA3 -0.00 0.02 0.31 -0.51 4.01 3.83 1x4aA6 SER 104 H -0.00 0.31 0.10 -0.55 8.46 8.32 1x4aA6 SER 104 HA -0.00 0.16 0.80 -0.75 4.49 4.70 1x4aA6 SER 104 HB2 -0.00 0.01 -0.00 -0.04 3.95 3.91 1x4aA6 SER 104 HB3 -0.00 0.01 0.02 -0.04 3.93 3.92 1x4aA6 GLY 105 H -0.00 0.15 -0.03 -0.55 8.43 8.00 1x4aA6 GLY 105 HA2 -0.00 0.11 0.52 -0.51 4.01 4.13 1x4aA6 GLY 105 HA3 -0.00 0.03 0.36 -0.51 4.01 3.89 1x4aA6 PRO 106 HA -0.00 0.10 0.58 -0.51 4.44 4.61 1x4aA6 PRO 106 HB2 -0.00 0.08 0.02 -0.04 2.28 2.34 1x4aA6 PRO 106 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 1x4aA6 PRO 106 HG2 -0.00 0.05 0.04 -0.04 2.03 2.07 1x4aA6 PRO 106 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 1x4aA6 PRO 106 HD2 -0.00 0.13 0.17 -0.04 3.68 3.94 1x4aA6 PRO 106 HD3 -0.00 0.07 0.07 -0.04 3.65 3.75 1x4aA6 SER 107 H -0.00 0.30 0.27 -0.55 8.46 8.48 1x4aA6 SER 107 HA -0.00 0.09 0.48 -0.75 4.49 4.31 1x4aA6 SER 107 HB2 -0.00 0.09 -0.39 -0.04 3.95 3.61 1x4aA6 SER 107 HB3 -0.00 -0.03 -0.07 -0.04 3.93 3.80 1x4aA6 SER 108 H -0.00 0.09 0.12 -0.55 8.46 8.11 1x4aA6 SER 108 HA -0.00 0.02 0.36 -0.75 4.49 4.12 1x4aA6 SER 108 HB2 -0.00 0.21 0.10 -0.04 3.95 4.22 1x4aA6 SER 108 HB3 -0.00 -0.06 0.14 -0.04 3.93 3.97 1x4aA6 GLY 109 H -0.00 0.13 0.06 -0.55 8.43 8.08 1x4aA6 GLY 109 HA2 -0.00 0.14 0.28 -0.51 4.01 3.92 1x4aA6 GLY 109 HA3 -0.00 0.04 0.20 -0.51 4.01 3.73