============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 15 1.000 12.511 7.781 -3.025 -99.200 -91.000 TRP 29 1.040 12.942 -3.474 1.229 -99.200 -91.000 TRP6 29 1.020 12.502 -3.105 3.517 -99.200 -91.000 PHE 52 1.000 -13.432 15.785 2.519 -99.200 -91.000 HIS 70 0.900 10.082 2.316 -9.817 -99.200 -91.000 TRP 71 1.040 10.788 -1.514 -3.898 -99.200 -91.000 TRP6 71 1.020 12.954 -2.031 -3.119 -99.200 -91.000 TYR 83 0.840 7.168 -11.784 -7.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4tA4 GLY 1 HA2 0.00 -0.08 0.20 -0.51 4.01 3.62 1x4tA4 GLY 1 HA3 0.00 -0.02 0.09 -0.51 4.01 3.57 1x4tA4 SER 2 H 0.00 0.10 0.06 -0.55 8.46 8.08 1x4tA4 SER 2 HA 0.01 0.09 0.70 -0.75 4.49 4.53 1x4tA4 SER 2 HB2 0.01 0.04 0.05 -0.04 3.95 4.00 1x4tA4 SER 2 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 1x4tA4 SER 3 H 0.01 0.15 0.19 -0.55 8.46 8.26 1x4tA4 SER 3 HA 0.01 0.04 0.39 -0.75 4.49 4.18 1x4tA4 SER 3 HB2 0.01 0.07 0.10 -0.04 3.95 4.09 1x4tA4 SER 3 HB3 0.01 0.00 0.12 -0.04 3.93 4.02 1x4tA4 GLY 4 H 0.01 0.10 0.04 -0.55 8.43 8.03 1x4tA4 GLY 4 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 1x4tA4 GLY 4 HA3 0.01 0.16 0.40 -0.51 4.01 4.07 1x4tA4 SER 5 H 0.01 -0.00 0.13 -0.55 8.46 8.05 1x4tA4 SER 5 HA 0.01 0.32 0.96 -0.75 4.49 5.02 1x4tA4 SER 5 HB2 0.01 0.07 -0.00 -0.04 3.95 3.98 1x4tA4 SER 5 HB3 0.01 0.02 -0.01 -0.04 3.93 3.90 1x4tA4 SER 6 H 0.01 -0.01 0.13 -0.55 8.46 8.04 1x4tA4 SER 6 HA 0.01 0.06 0.30 -0.75 4.49 4.10 1x4tA4 SER 6 HB2 0.01 -0.07 0.09 -0.04 3.95 3.94 1x4tA4 SER 6 HB3 0.01 0.04 -0.03 -0.04 3.93 3.91 1x4tA4 GLY 7 H 0.01 -0.11 -0.46 -0.55 8.43 7.33 1x4tA4 GLY 7 HA2 0.02 -0.09 0.28 -0.51 4.01 3.72 1x4tA4 GLY 7 HA3 0.02 0.03 0.16 -0.51 4.01 3.71 1x4tA4 LYS 8 H 0.03 -0.02 0.15 -0.55 8.42 8.01 1x4tA4 LYS 8 HA 0.02 0.12 0.51 -0.75 4.32 4.21 1x4tA4 LYS 8 HB2 0.02 -0.07 0.02 -0.04 1.87 1.81 1x4tA4 LYS 8 HB3 0.02 0.03 0.10 -0.04 1.79 1.89 1x4tA4 LYS 8 HG2 0.04 -0.05 -0.03 -0.04 1.46 1.38 1x4tA4 LYS 8 HG3 0.05 0.01 -0.55 -0.04 1.46 0.93 1x4tA4 LYS 8 HD2 0.05 0.11 -0.22 -0.04 1.69 1.58 1x4tA4 LYS 8 HD3 0.03 -0.03 -0.15 -0.04 1.68 1.49 1x4tA4 LYS 8 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1x4tA4 LYS 8 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 1x4tA4 VAL 9 H 0.02 0.08 0.13 -0.55 8.24 7.92 1x4tA4 VAL 9 HA 0.01 0.17 0.52 -0.75 4.13 4.07 1x4tA4 VAL 9 HB 0.01 -0.11 0.18 -0.04 2.12 2.16 1x4tA4 VAL 9 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.87 1x4tA4 VAL 9 HG23 0.00 0.03 0.04 -0.04 0.95 0.99 1x4tA4 LYS 10 H 0.02 0.05 0.03 -0.55 8.42 7.96 1x4tA4 LYS 10 HA 0.05 0.09 0.40 -0.75 4.32 4.11 1x4tA4 LYS 10 HB2 0.03 -0.06 0.16 -0.04 1.87 1.96 1x4tA4 LYS 10 HB3 0.05 0.05 0.11 -0.04 1.79 1.95 1x4tA4 LYS 10 HG2 0.03 0.05 0.03 -0.04 1.46 1.52 1x4tA4 LYS 10 HG3 0.01 -0.04 0.03 -0.04 1.46 1.43 1x4tA4 LYS 10 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 1x4tA4 LYS 10 HD3 0.02 0.01 0.02 -0.04 1.68 1.70 1x4tA4 LYS 10 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1x4tA4 LYS 10 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1x4tA4 GLU 11 H 0.13 0.52 0.37 -0.55 8.60 9.07 1x4tA4 GLU 11 HA 0.11 0.01 0.40 -0.75 4.29 4.06 1x4tA4 GLU 11 HB2 0.15 0.12 0.03 -0.04 2.09 2.35 1x4tA4 GLU 11 HB3 0.38 -0.03 0.03 -0.04 1.99 2.33 1x4tA4 GLU 11 HG2 0.26 -0.02 -0.06 -0.04 2.34 2.48 1x4tA4 GLU 11 HG3 0.15 0.16 -0.10 -0.04 2.34 2.51 1x4tA4 ARG 12 H 0.05 0.09 0.11 -0.55 8.46 8.16 1x4tA4 ARG 12 HA -0.03 0.09 0.64 -0.75 4.34 4.29 1x4tA4 ARG 12 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.92 1x4tA4 ARG 12 HB3 -0.06 0.01 0.00 -0.04 1.80 1.71 1x4tA4 ARG 12 HG2 -0.03 -0.02 0.05 -0.04 1.67 1.63 1x4tA4 ARG 12 HG3 -0.02 -0.04 -0.00 -0.04 1.67 1.57 1x4tA4 ARG 12 HD2 -0.06 -0.05 -0.08 -0.04 3.22 3.00 1x4tA4 ARG 12 HD3 -0.16 0.21 -0.15 -0.04 3.22 3.09 1x4tA4 ARG 13 H -0.37 0.09 0.14 -0.55 8.46 7.77 1x4tA4 ARG 13 HA -2.39 0.05 0.37 -0.75 4.34 1.61 1x4tA4 ARG 13 HB2 -0.84 -0.03 0.11 -0.04 1.90 1.11 1x4tA4 ARG 13 HB3 -0.36 -0.03 0.14 -0.04 1.80 1.51 1x4tA4 ARG 13 HG2 -0.34 0.24 -0.25 -0.04 1.67 1.27 1x4tA4 ARG 13 HG3 -1.07 -0.10 0.00 -0.04 1.67 0.46 1x4tA4 ARG 13 HD2 0.20 -0.05 -0.06 -0.04 3.22 3.27 1x4tA4 ARG 13 HD3 -0.12 -0.04 0.00 -0.04 3.22 3.02 1x4tA4 PRO 14 HA -0.04 0.12 0.35 -0.51 4.44 4.36 1x4tA4 PRO 14 HB2 0.10 -0.25 0.07 -0.04 2.28 2.15 1x4tA4 PRO 14 HB3 0.03 0.10 0.08 -0.04 2.02 2.19 1x4tA4 PRO 14 HG2 0.47 -0.01 -0.17 -0.04 2.03 2.28 1x4tA4 PRO 14 HG3 0.20 0.06 -0.01 -0.04 2.03 2.24 1x4tA4 PRO 14 HD2 -1.60 0.05 0.13 -0.04 3.68 2.21 1x4tA4 PRO 14 HD3 -0.75 0.22 0.14 -0.04 3.65 3.22 1x4tA4 PHE 15 H 0.14 -0.04 0.13 -0.55 8.34 8.02 1x4tA4 PHE 15 HA 0.02 0.28 0.90 -0.75 4.62 5.07 1x4tA4 PHE 15 HB2 -0.02 0.05 -0.07 -0.04 3.15 3.07 1x4tA4 PHE 15 HB3 -0.03 -0.03 0.02 -0.04 3.06 2.97 1x4tA4 PHE 15 HD2 -0.02 0.03 -0.05 -0.04 7.28 7.21 1x4tA4 PHE 15 HE2 -0.01 0.01 0.00 -0.04 7.38 7.34 1x4tA4 PHE 15 HZ 0.00 0.00 0.01 -0.04 7.32 7.29 1x4tA4 LEU 16 H 0.07 -0.00 0.12 -0.55 8.37 8.02 1x4tA4 LEU 16 HA -0.17 0.23 0.84 -0.75 4.35 4.49 1x4tA4 LEU 16 HB2 0.01 0.03 0.23 -0.04 1.64 1.87 1x4tA4 LEU 16 HB3 -0.05 -0.12 0.13 -0.04 1.64 1.56 1x4tA4 LEU 16 HG 0.10 0.01 -0.04 -0.04 1.64 1.66 1x4tA4 LEU 16 HD13 0.01 0.02 0.02 -0.04 0.93 0.95 1x4tA4 LEU 16 HD23 -0.04 0.01 0.02 -0.04 0.89 0.85 1x4tA4 ALA 17 H -0.48 0.38 0.08 -0.55 8.40 7.83 1x4tA4 ALA 17 HA -1.15 0.06 0.26 -0.75 4.34 2.76 1x4tA4 ALA 17 HB3 -0.80 0.05 0.01 -0.04 1.41 0.63 1x4tA4 SER 18 H -0.20 0.03 -0.39 -0.55 8.46 7.35 1x4tA4 SER 18 HA -0.06 0.13 0.43 -0.75 4.49 4.23 1x4tA4 SER 18 HB2 -0.04 0.07 0.03 -0.04 3.95 3.97 1x4tA4 SER 18 HB3 -0.10 0.00 0.06 -0.04 3.93 3.86 1x4tA4 GLU 19 H -0.06 0.16 -0.23 -0.55 8.60 7.93 1x4tA4 GLU 19 HA 0.02 0.09 0.41 -0.75 4.29 4.05 1x4tA4 GLU 19 HB2 0.01 0.08 0.23 -0.04 2.09 2.37 1x4tA4 GLU 19 HB3 0.04 0.03 -0.03 -0.04 1.99 1.99 1x4tA4 GLU 19 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.28 1x4tA4 GLU 19 HG3 0.02 -0.05 0.06 -0.04 2.34 2.33 1x4tA4 CYS 20 H 0.06 0.30 -0.23 -0.55 8.50 8.09 1x4tA4 CYS 20 HA 0.23 0.00 0.28 -0.75 4.58 4.33 1x4tA4 CYS 20 HB2 0.46 -0.03 0.07 -0.04 2.97 3.43 1x4tA4 CYS 20 HB3 0.29 0.09 0.05 -0.04 2.97 3.36 1x4tA4 THR 21 H 0.09 0.23 -0.62 -0.55 8.28 7.43 1x4tA4 THR 21 HA 0.07 0.01 0.25 -0.75 4.39 3.96 1x4tA4 THR 21 HB 0.05 -0.09 0.24 -0.04 4.32 4.48 1x4tA4 THR 21 HG23 0.04 0.01 0.08 -0.04 1.22 1.31 1x4tA4 GLU 22 H 0.16 0.01 -0.80 -0.55 8.60 7.43 1x4tA4 GLU 22 HA 0.08 0.18 0.86 -0.75 4.29 4.65 1x4tA4 GLU 22 HB2 0.16 0.09 -0.01 -0.04 2.09 2.30 1x4tA4 GLU 22 HB3 0.08 -0.23 -0.05 -0.04 1.99 1.75 1x4tA4 GLU 22 HG2 0.08 0.23 -0.18 -0.04 2.34 2.44 1x4tA4 GLU 22 HG3 0.08 -0.04 -0.02 -0.04 2.34 2.33 1x4tA4 LEU 23 H 0.06 0.27 0.10 -0.55 8.37 8.25 1x4tA4 LEU 23 HA 0.10 0.10 0.45 -0.75 4.35 4.25 1x4tA4 LEU 23 HB2 0.06 0.09 -0.00 -0.04 1.64 1.74 1x4tA4 LEU 23 HB3 0.04 0.03 0.14 -0.04 1.64 1.81 1x4tA4 LEU 23 HG 0.03 -0.06 -0.39 -0.04 1.64 1.19 1x4tA4 LEU 23 HD13 0.07 -0.02 0.01 -0.04 0.93 0.95 1x4tA4 LEU 23 HD23 0.03 0.03 -0.12 -0.04 0.89 0.79 1x4tA4 PRO 24 HA -0.04 0.10 0.40 -0.51 4.44 4.39 1x4tA4 PRO 24 HB2 -0.06 0.07 0.02 -0.04 2.28 2.26 1x4tA4 PRO 24 HB3 -0.03 0.06 0.09 -0.04 2.02 2.11 1x4tA4 PRO 24 HG2 -0.01 0.07 -0.05 -0.04 2.03 2.00 1x4tA4 PRO 24 HG3 -0.00 0.10 0.05 -0.04 2.03 2.14 1x4tA4 PRO 24 HD2 0.03 -0.07 0.13 -0.04 3.68 3.73 1x4tA4 PRO 24 HD3 0.02 0.20 0.15 -0.04 3.65 3.98 1x4tA4 LYS 25 H 0.02 0.12 -0.96 -0.55 8.42 7.04 1x4tA4 LYS 25 HA -0.33 0.18 0.70 -0.75 4.32 4.12 1x4tA4 LYS 25 HB2 0.17 0.11 0.03 -0.04 1.87 2.14 1x4tA4 LYS 25 HB3 0.30 0.01 -0.02 -0.04 1.79 2.04 1x4tA4 LYS 25 HG2 0.02 -0.08 -0.14 -0.04 1.46 1.22 1x4tA4 LYS 25 HG3 0.13 0.12 -0.02 -0.04 1.46 1.65 1x4tA4 LYS 25 HD2 0.10 -0.00 -0.00 -0.04 1.69 1.75 1x4tA4 LYS 25 HD3 -0.15 0.01 -0.06 -0.04 1.68 1.44 1x4tA4 LYS 25 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1x4tA4 LYS 25 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.93 1x4tA4 ALA 26 H 0.12 0.44 -0.02 -0.55 8.40 8.39 1x4tA4 ALA 26 HA 0.08 0.06 0.49 -0.75 4.34 4.21 1x4tA4 ALA 26 HB3 0.52 0.05 0.09 -0.04 1.41 2.04 1x4tA4 GLU 27 H -0.10 0.23 -0.43 -0.55 8.60 7.75 1x4tA4 GLU 27 HA -0.14 0.09 0.54 -0.75 4.29 4.03 1x4tA4 GLU 27 HB2 -0.12 0.08 0.01 -0.04 2.09 2.02 1x4tA4 GLU 27 HB3 -0.09 -0.00 0.02 -0.04 1.99 1.88 1x4tA4 GLU 27 HG2 0.03 -0.05 -0.01 -0.04 2.34 2.26 1x4tA4 GLU 27 HG3 0.01 0.29 0.06 -0.04 2.34 2.66 1x4tA4 LYS 28 H -0.45 0.22 -0.34 -0.55 8.42 7.30 1x4tA4 LYS 28 HA -0.34 0.09 0.50 -0.75 4.32 3.82 1x4tA4 LYS 28 HB2 -0.61 -0.01 0.08 -0.04 1.87 1.29 1x4tA4 LYS 28 HB3 -0.50 0.10 0.13 -0.04 1.79 1.48 1x4tA4 LYS 28 HG2 -1.13 0.04 0.23 -0.04 1.46 0.56 1x4tA4 LYS 28 HG3 -2.27 0.00 -0.10 -0.04 1.46 -0.94 1x4tA4 LYS 28 HD2 -3.15 0.00 -0.05 -0.04 1.69 -1.55 1x4tA4 LYS 28 HD3 -1.08 -0.03 -0.03 -0.04 1.68 0.50 1x4tA4 LYS 28 HE2 -0.50 0.05 0.06 -0.04 2.99 2.56 1x4tA4 LYS 28 HE3 -0.49 -0.03 0.02 -0.04 2.99 2.45 1x4tA4 TRP 29 H -0.70 0.27 -0.30 -0.55 7.97 6.69 1x4tA4 TRP 29 HA -0.39 0.12 0.54 -0.75 4.62 4.14 1x4tA4 TRP 29 HB2 -1.75 0.04 0.06 -0.04 3.23 1.54 1x4tA4 TRP 29 HB3 -1.13 -0.01 0.04 -0.04 3.23 2.09 1x4tA4 TRP 29 HD1 -0.97 -0.13 -0.15 -0.04 7.22 5.93 1x4tA4 TRP 29 HE1 -0.04 -0.06 -0.07 -0.04 10.20 9.99 1x4tA4 TRP 29 HE3 -0.23 -0.04 -0.03 -0.04 7.59 7.25 1x4tA4 TRP 29 HZ2 -0.03 0.00 -0.13 -0.04 7.44 7.24 1x4tA4 TRP 29 HZ3 -0.08 0.08 -0.05 -0.04 7.13 7.03 1x4tA4 TRP 29 HH2 -0.04 0.07 -0.35 -0.04 7.19 6.83 1x4tA4 ARG 30 H -0.29 0.28 -0.35 -0.55 8.46 7.54 1x4tA4 ARG 30 HA -0.13 0.03 0.44 -0.75 4.34 3.93 1x4tA4 ARG 30 HB2 -0.07 0.04 0.10 -0.04 1.90 1.93 1x4tA4 ARG 30 HB3 -0.22 0.12 0.17 -0.04 1.80 1.83 1x4tA4 ARG 30 HG2 -0.18 -0.01 -0.33 -0.04 1.67 1.11 1x4tA4 ARG 30 HG3 -0.10 -0.06 0.04 -0.04 1.67 1.50 1x4tA4 ARG 30 HD2 -0.64 -0.00 -0.02 -0.04 3.22 2.53 1x4tA4 ARG 30 HD3 -0.55 -0.02 0.01 -0.04 3.22 2.62 1x4tA4 ARG 31 H -0.18 0.39 -0.20 -0.55 8.46 7.92 1x4tA4 ARG 31 HA -0.09 0.03 0.40 -0.75 4.34 3.93 1x4tA4 ARG 31 HB2 -0.08 -0.02 0.04 -0.04 1.90 1.80 1x4tA4 ARG 31 HB3 -0.13 0.05 0.11 -0.04 1.80 1.79 1x4tA4 ARG 31 HG2 -0.18 0.10 0.07 -0.04 1.67 1.61 1x4tA4 ARG 31 HG3 -0.10 0.01 -0.15 -0.04 1.67 1.38 1x4tA4 ARG 31 HD2 -0.13 0.01 0.03 -0.04 3.22 3.08 1x4tA4 ARG 31 HD3 -0.17 -0.00 0.06 -0.04 3.22 3.07 1x4tA4 GLN 32 H -0.09 0.24 -0.49 -0.55 8.47 7.59 1x4tA4 GLN 32 HA -0.02 0.04 0.40 -0.75 4.36 4.03 1x4tA4 GLN 32 HB2 0.03 0.20 0.19 -0.04 2.15 2.54 1x4tA4 GLN 32 HB3 0.06 0.07 0.08 -0.04 2.02 2.19 1x4tA4 GLN 32 HG2 0.04 -0.02 0.06 -0.04 2.40 2.43 1x4tA4 GLN 32 HG3 0.15 0.02 0.03 -0.04 2.39 2.55 1x4tA4 GLN 32 HE21 0.05 0.04 -0.10 -0.04 6.97 6.92 1x4tA4 GLN 32 HE22 0.03 -0.03 -0.10 -0.04 7.69 7.55 1x4tA4 ILE 33 H -0.05 0.48 -0.21 -0.55 8.25 7.92 1x4tA4 ILE 33 HA 0.01 0.04 0.47 -0.75 4.18 3.94 1x4tA4 ILE 33 HB -0.01 0.10 0.18 -0.04 1.89 2.12 1x4tA4 ILE 33 HG12 0.03 -0.04 0.04 -0.04 1.49 1.49 1x4tA4 ILE 33 HG13 -0.06 0.23 0.13 -0.04 1.21 1.46 1x4tA4 ILE 33 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 1x4tA4 ILE 33 HD13 0.06 -0.04 -0.10 -0.04 0.88 0.76 1x4tA4 ILE 34 H -0.03 0.52 -0.10 -0.55 8.25 8.08 1x4tA4 ILE 34 HA -0.01 -0.02 0.37 -0.75 4.18 3.78 1x4tA4 ILE 34 HB -0.03 0.16 0.12 -0.04 1.89 2.09 1x4tA4 ILE 34 HG12 -0.02 -0.05 0.05 -0.04 1.49 1.43 1x4tA4 ILE 34 HG13 -0.04 0.24 0.15 -0.04 1.21 1.52 1x4tA4 ILE 34 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1x4tA4 ILE 34 HD13 -0.07 -0.02 -0.11 -0.04 0.88 0.64 1x4tA4 GLY 35 H -0.02 0.40 -0.47 -0.55 8.43 7.80 1x4tA4 GLY 35 HA2 -0.01 -0.00 0.43 -0.51 4.01 3.92 1x4tA4 GLY 35 HA3 -0.01 0.10 0.29 -0.51 4.01 3.88 1x4tA4 GLU 36 H 0.00 0.39 -0.27 -0.55 8.60 8.18 1x4tA4 GLU 36 HA 0.01 0.05 0.51 -0.75 4.29 4.11 1x4tA4 GLU 36 HB2 0.01 0.13 0.22 -0.04 2.09 2.40 1x4tA4 GLU 36 HB3 0.01 -0.05 0.00 -0.04 1.99 1.92 1x4tA4 GLU 36 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 1x4tA4 GLU 36 HG3 0.01 0.20 0.10 -0.04 2.34 2.61 1x4tA4 ILE 37 H 0.01 0.58 0.02 -0.55 8.25 8.31 1x4tA4 ILE 37 HA 0.01 0.01 0.35 -0.75 4.18 3.80 1x4tA4 ILE 37 HB 0.00 0.07 0.13 -0.04 1.89 2.06 1x4tA4 ILE 37 HG12 0.01 -0.01 -0.02 -0.04 1.49 1.43 1x4tA4 ILE 37 HG13 0.01 0.17 0.01 -0.04 1.21 1.36 1x4tA4 ILE 37 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.80 1x4tA4 ILE 37 HD13 0.01 0.01 -0.16 -0.04 0.88 0.69 1x4tA4 SER 38 H 0.00 0.49 -0.16 -0.55 8.46 8.25 1x4tA4 SER 38 HA 0.00 0.00 0.42 -0.75 4.49 4.16 1x4tA4 SER 38 HB2 0.00 0.04 0.11 -0.04 3.95 4.06 1x4tA4 SER 38 HB3 -0.00 0.08 0.15 -0.04 3.93 4.12 1x4tA4 LYS 39 H 0.00 0.45 -0.08 -0.55 8.42 8.23 1x4tA4 LYS 39 HA 0.00 -0.04 0.34 -0.75 4.32 3.87 1x4tA4 LYS 39 HB2 0.01 0.17 0.21 -0.04 1.87 2.21 1x4tA4 LYS 39 HB3 0.01 -0.07 0.03 -0.04 1.79 1.72 1x4tA4 LYS 39 HG2 0.00 -0.04 0.17 -0.04 1.46 1.55 1x4tA4 LYS 39 HG3 0.00 0.01 0.07 -0.04 1.46 1.51 1x4tA4 LYS 39 HD2 0.00 -0.02 0.04 -0.04 1.69 1.68 1x4tA4 LYS 39 HD3 0.00 -0.05 0.08 -0.04 1.68 1.67 1x4tA4 LYS 39 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1x4tA4 LYS 39 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 1x4tA4 LYS 40 H 0.00 0.35 -0.88 -0.55 8.42 7.34 1x4tA4 LYS 40 HA 0.00 0.02 0.66 -0.75 4.32 4.25 1x4tA4 LYS 40 HB2 0.01 0.20 0.15 -0.04 1.87 2.19 1x4tA4 LYS 40 HB3 0.01 -0.12 -0.01 -0.04 1.79 1.63 1x4tA4 LYS 40 HG2 0.01 -0.06 -0.05 -0.04 1.46 1.32 1x4tA4 LYS 40 HG3 0.01 0.32 -0.01 -0.04 1.46 1.74 1x4tA4 LYS 40 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 1x4tA4 LYS 40 HD3 0.01 -0.04 0.04 -0.04 1.68 1.65 1x4tA4 LYS 40 HE2 0.02 0.03 -0.09 -0.04 2.99 2.91 1x4tA4 LYS 40 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 1x4tA4 VAL 41 H 0.00 0.62 0.27 -0.55 8.24 8.59 1x4tA4 VAL 41 HA -0.00 -0.04 0.40 -0.75 4.13 3.73 1x4tA4 VAL 41 HB 0.00 0.06 0.24 -0.04 2.12 2.38 1x4tA4 VAL 41 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 1x4tA4 VAL 41 HG23 0.00 0.01 -0.01 -0.04 0.95 0.92 1x4tA4 ALA 42 H 0.00 0.57 -0.35 -0.55 8.40 8.07 1x4tA4 ALA 42 HA -0.00 0.03 0.38 -0.75 4.34 3.99 1x4tA4 ALA 42 HB3 -0.00 0.03 0.00 -0.04 1.41 1.40 1x4tA4 GLN 43 H -0.00 0.36 -0.13 -0.55 8.47 8.15 1x4tA4 GLN 43 HA -0.01 0.00 0.38 -0.75 4.36 3.98 1x4tA4 GLN 43 HB2 -0.00 0.12 0.11 -0.04 2.15 2.33 1x4tA4 GLN 43 HB3 -0.00 -0.10 0.07 -0.04 2.02 1.95 1x4tA4 GLN 43 HG2 0.00 -0.06 0.10 -0.04 2.40 2.41 1x4tA4 GLN 43 HG3 0.00 0.25 0.28 -0.04 2.39 2.88 1x4tA4 GLN 43 HE21 0.01 0.14 0.03 -0.04 6.97 7.10 1x4tA4 GLN 43 HE22 0.01 -0.05 0.00 -0.04 7.69 7.62 1x4tA4 ILE 44 H -0.01 0.43 -0.46 -0.55 8.25 7.66 1x4tA4 ILE 44 HA -0.02 -0.04 0.54 -0.75 4.18 3.90 1x4tA4 ILE 44 HB -0.01 0.23 0.17 -0.04 1.89 2.25 1x4tA4 ILE 44 HG12 -0.01 0.09 -0.03 -0.04 1.49 1.51 1x4tA4 ILE 44 HG13 -0.00 -0.03 -0.02 -0.04 1.21 1.11 1x4tA4 ILE 44 HG23 -0.01 -0.02 -0.00 -0.04 0.93 0.85 1x4tA4 ILE 44 HD13 -0.01 -0.07 0.14 -0.04 0.88 0.90 1x4tA4 GLN 45 H -0.01 0.48 -0.03 -0.55 8.47 8.37 1x4tA4 GLN 45 HA -0.01 0.03 0.45 -0.75 4.36 4.08 1x4tA4 GLN 45 HB2 -0.01 0.10 0.16 -0.04 2.15 2.36 1x4tA4 GLN 45 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.99 1x4tA4 GLN 45 HG2 -0.01 0.07 0.07 -0.04 2.40 2.50 1x4tA4 GLN 45 HG3 -0.00 -0.06 -0.02 -0.04 2.39 2.27 1x4tA4 GLN 45 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 1x4tA4 GLN 45 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.62 1x4tA4 ASN 46 H -0.01 0.32 -0.40 -0.55 8.53 7.90 1x4tA4 ASN 46 HA -0.01 0.07 0.39 -0.75 4.76 4.45 1x4tA4 ASN 46 HB2 -0.01 0.13 0.10 -0.04 2.88 3.05 1x4tA4 ASN 46 HB3 -0.01 -0.06 -0.03 -0.04 2.79 2.64 1x4tA4 ASN 46 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 1x4tA4 ASN 46 HD22 -0.00 -0.03 -0.10 -0.04 7.74 7.56 1x4tA4 ALA 47 H -0.02 0.28 -0.32 -0.55 8.40 7.79 1x4tA4 ALA 47 HA -0.04 -0.08 0.32 -0.75 4.34 3.78 1x4tA4 ALA 47 HB3 -0.03 0.06 0.02 -0.04 1.41 1.42 1x4tA4 GLY 48 H -0.04 0.08 -0.28 -0.55 8.43 7.65 1x4tA4 GLY 48 HA2 -0.03 0.14 0.68 -0.51 4.01 4.29 1x4tA4 GLY 48 HA3 -0.02 0.12 0.27 -0.51 4.01 3.87 1x4tA4 LEU 49 H -0.08 -0.01 0.06 -0.55 8.37 7.79 1x4tA4 LEU 49 HA -0.01 0.29 0.94 -0.75 4.35 4.81 1x4tA4 LEU 49 HB2 -0.07 -0.03 0.02 -0.04 1.64 1.52 1x4tA4 LEU 49 HB3 -0.01 0.02 0.11 -0.04 1.64 1.73 1x4tA4 LEU 49 HG -0.02 -0.14 -0.24 -0.04 1.64 1.20 1x4tA4 LEU 49 HD13 -0.01 0.05 -0.00 -0.04 0.93 0.93 1x4tA4 LEU 49 HD23 0.01 0.03 -0.01 -0.04 0.89 0.87 1x4tA4 GLY 50 H -0.19 -0.07 -0.02 -0.55 8.43 7.61 1x4tA4 GLY 50 HA2 -0.38 0.05 0.34 -0.51 4.01 3.52 1x4tA4 GLY 50 HA3 -1.02 0.28 0.85 -0.51 4.01 3.61 1x4tA4 GLU 51 H -0.38 0.23 0.12 -0.55 8.60 8.03 1x4tA4 GLU 51 HA -0.18 0.08 0.35 -0.75 4.29 3.80 1x4tA4 GLU 51 HB2 -0.03 -0.06 0.13 -0.04 2.09 2.09 1x4tA4 GLU 51 HB3 -0.05 0.08 0.07 -0.04 1.99 2.05 1x4tA4 GLU 51 HG2 -0.11 0.00 0.14 -0.04 2.34 2.34 1x4tA4 GLU 51 HG3 -0.05 0.00 0.13 -0.04 2.34 2.38 1x4tA4 PHE 52 H -0.28 0.12 -0.12 -0.55 8.34 7.50 1x4tA4 PHE 52 HA 0.00 0.05 0.33 -0.75 4.62 4.25 1x4tA4 PHE 52 HB2 0.00 0.08 -0.05 -0.04 3.15 3.13 1x4tA4 PHE 52 HB3 0.00 0.04 0.09 -0.04 3.06 3.15 1x4tA4 PHE 52 HD2 0.00 0.04 -0.00 -0.04 7.28 7.28 1x4tA4 PHE 52 HE2 0.00 0.10 0.06 -0.04 7.38 7.50 1x4tA4 PHE 52 HZ 0.00 0.06 0.04 -0.04 7.32 7.39 1x4tA4 ARG 53 H -0.51 0.19 -0.41 -0.55 8.46 7.18 1x4tA4 ARG 53 HA 0.08 0.03 0.40 -0.75 4.34 4.09 1x4tA4 ARG 53 HB2 -0.20 0.14 -0.12 -0.04 1.90 1.68 1x4tA4 ARG 53 HB3 -0.04 -0.03 -0.09 -0.04 1.80 1.60 1x4tA4 ARG 53 HG2 0.28 -0.05 -0.00 -0.04 1.67 1.86 1x4tA4 ARG 53 HG3 0.08 0.08 0.02 -0.04 1.67 1.80 1x4tA4 ARG 53 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.19 1x4tA4 ARG 53 HD3 0.10 -0.03 -0.00 -0.04 3.22 3.25 1x4tA4 ILE 54 H -0.17 0.44 -0.02 -0.55 8.25 7.96 1x4tA4 ILE 54 HA -0.04 0.01 0.34 -0.75 4.18 3.74 1x4tA4 ILE 54 HB -0.09 0.05 0.13 -0.04 1.89 1.93 1x4tA4 ILE 54 HG12 -0.07 0.07 0.04 -0.04 1.49 1.50 1x4tA4 ILE 54 HG13 -0.07 0.03 0.07 -0.04 1.21 1.21 1x4tA4 ILE 54 HG23 -0.04 -0.00 -0.02 -0.04 0.93 0.83 1x4tA4 ILE 54 HD13 -0.17 -0.04 -0.31 -0.04 0.88 0.33 1x4tA4 ARG 55 H -0.04 0.70 -0.31 -0.55 8.46 8.26 1x4tA4 ARG 55 HA -0.00 0.02 0.44 -0.75 4.34 4.05 1x4tA4 ARG 55 HB2 0.03 0.12 0.11 -0.04 1.90 2.11 1x4tA4 ARG 55 HB3 0.02 -0.02 -0.02 -0.04 1.80 1.74 1x4tA4 ARG 55 HG2 -0.02 0.09 -0.10 -0.04 1.67 1.60 1x4tA4 ARG 55 HG3 0.02 -0.05 -0.10 -0.04 1.67 1.50 1x4tA4 ARG 55 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1x4tA4 ARG 55 HD3 -0.01 -0.00 -0.07 -0.04 3.22 3.10 1x4tA4 ASP 56 H 0.03 0.69 0.10 -0.55 8.40 8.69 1x4tA4 ASP 56 HA 0.03 -0.01 0.38 -0.75 4.63 4.27 1x4tA4 ASP 56 HB2 0.07 0.13 0.19 -0.04 2.71 3.06 1x4tA4 ASP 56 HB3 0.04 0.03 0.06 -0.04 2.70 2.79 1x4tA4 LEU 57 H 0.01 0.56 -0.47 -0.55 8.37 7.92 1x4tA4 LEU 57 HA 0.01 0.06 0.55 -0.75 4.35 4.22 1x4tA4 LEU 57 HB2 -0.00 0.08 0.15 -0.04 1.64 1.83 1x4tA4 LEU 57 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.57 1x4tA4 LEU 57 HG 0.01 0.04 -0.04 -0.04 1.64 1.62 1x4tA4 LEU 57 HD13 -0.01 -0.06 -0.25 -0.04 0.93 0.57 1x4tA4 LEU 57 HD23 0.01 -0.01 0.01 -0.04 0.89 0.87 1x4tA4 ASN 58 H -0.00 0.67 0.16 -0.55 8.53 8.81 1x4tA4 ASN 58 HA 0.00 -0.04 0.39 -0.75 4.76 4.37 1x4tA4 ASN 58 HB2 0.00 -0.06 0.13 -0.04 2.88 2.91 1x4tA4 ASN 58 HB3 -0.00 0.04 0.20 -0.04 2.79 2.98 1x4tA4 ASN 58 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.91 1x4tA4 ASN 58 HD22 -0.00 -0.11 -0.04 -0.04 7.74 7.54 1x4tA4 ASP 59 H 0.01 0.39 -0.82 -0.55 8.40 7.43 1x4tA4 ASP 59 HA 0.01 0.00 0.46 -0.75 4.63 4.36 1x4tA4 ASP 59 HB2 0.02 0.13 0.03 -0.04 2.71 2.85 1x4tA4 ASP 59 HB3 0.02 0.15 0.04 -0.04 2.70 2.87 1x4tA4 GLU 60 H 0.02 0.53 -0.08 -0.55 8.60 8.52 1x4tA4 GLU 60 HA 0.02 0.05 0.58 -0.75 4.29 4.19 1x4tA4 GLU 60 HB2 0.02 0.10 0.16 -0.04 2.09 2.32 1x4tA4 GLU 60 HB3 0.02 -0.07 0.06 -0.04 1.99 1.96 1x4tA4 GLU 60 HG2 0.02 0.14 0.14 -0.04 2.34 2.60 1x4tA4 GLU 60 HG3 0.02 -0.01 0.10 -0.04 2.34 2.40 1x4tA4 ILE 61 H 0.01 0.47 -0.11 -0.55 8.25 8.08 1x4tA4 ILE 61 HA 0.01 0.03 0.35 -0.75 4.18 3.81 1x4tA4 ILE 61 HB 0.01 0.16 0.18 -0.04 1.89 2.19 1x4tA4 ILE 61 HG12 0.01 0.13 -0.10 -0.04 1.49 1.49 1x4tA4 ILE 61 HG13 0.00 -0.01 -0.02 -0.04 1.21 1.14 1x4tA4 ILE 61 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 1x4tA4 ILE 61 HD13 0.01 -0.04 0.05 -0.04 0.88 0.85 1x4tA4 ASN 62 H 0.01 0.39 -0.13 -0.55 8.53 8.26 1x4tA4 ASN 62 HA 0.00 0.01 0.38 -0.75 4.76 4.40 1x4tA4 ASN 62 HB2 0.01 0.13 0.10 -0.04 2.88 3.08 1x4tA4 ASN 62 HB3 0.01 -0.03 0.00 -0.04 2.79 2.74 1x4tA4 ASN 62 HD21 0.01 0.26 0.17 -0.04 7.03 7.43 1x4tA4 ASN 62 HD22 0.01 -0.03 0.06 -0.04 7.74 7.74 1x4tA4 LYS 63 H 0.02 0.27 -0.38 -0.55 8.42 7.78 1x4tA4 LYS 63 HA 0.02 -0.03 0.40 -0.75 4.32 3.97 1x4tA4 LYS 63 HB2 0.03 0.20 0.21 -0.04 1.87 2.27 1x4tA4 LYS 63 HB3 0.04 -0.06 0.06 -0.04 1.79 1.79 1x4tA4 LYS 63 HG2 0.03 0.09 0.14 -0.04 1.46 1.67 1x4tA4 LYS 63 HG3 0.03 -0.00 0.07 -0.04 1.46 1.52 1x4tA4 LYS 63 HD2 0.04 -0.05 0.07 -0.04 1.69 1.70 1x4tA4 LYS 63 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 1x4tA4 LYS 63 HE2 0.05 0.00 0.01 -0.04 2.99 3.02 1x4tA4 LYS 63 HE3 0.07 0.01 0.03 -0.04 2.99 3.05 1x4tA4 LEU 64 H 0.02 0.66 -0.18 -0.55 8.37 8.32 1x4tA4 LEU 64 HA 0.03 0.02 0.51 -0.75 4.35 4.15 1x4tA4 LEU 64 HB2 0.01 0.20 0.19 -0.04 1.64 1.99 1x4tA4 LEU 64 HB3 0.02 -0.08 -0.00 -0.04 1.64 1.53 1x4tA4 LEU 64 HG 0.03 0.02 -0.03 -0.04 1.64 1.62 1x4tA4 LEU 64 HD13 0.02 -0.03 -0.25 -0.04 0.93 0.63 1x4tA4 LEU 64 HD23 0.03 -0.00 0.05 -0.04 0.89 0.92 1x4tA4 LEU 65 H 0.00 0.56 -0.05 -0.55 8.37 8.34 1x4tA4 LEU 65 HA -0.01 0.01 0.44 -0.75 4.35 4.03 1x4tA4 LEU 65 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.66 1x4tA4 LEU 65 HB3 -0.01 0.13 0.23 -0.04 1.64 1.95 1x4tA4 LEU 65 HG -0.03 -0.02 -0.30 -0.04 1.64 1.25 1x4tA4 LEU 65 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 1x4tA4 LEU 65 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 1x4tA4 ARG 66 H -0.03 0.70 0.00 -0.55 8.46 8.59 1x4tA4 ARG 66 HA -0.12 0.00 0.37 -0.75 4.34 3.83 1x4tA4 ARG 66 HB2 -0.01 0.17 0.16 -0.04 1.90 2.19 1x4tA4 ARG 66 HB3 0.06 -0.03 -0.01 -0.04 1.80 1.78 1x4tA4 ARG 66 HG2 0.03 -0.05 0.05 -0.04 1.67 1.66 1x4tA4 ARG 66 HG3 0.00 0.08 0.06 -0.04 1.67 1.77 1x4tA4 ARG 66 HD2 0.03 0.01 -0.04 -0.04 3.22 3.18 1x4tA4 ARG 66 HD3 0.05 -0.01 0.01 -0.04 3.22 3.23 1x4tA4 GLU 67 H -0.08 0.41 -0.29 -0.55 8.60 8.10 1x4tA4 GLU 67 HA -0.21 -0.00 0.39 -0.75 4.29 3.72 1x4tA4 GLU 67 HB2 0.01 0.13 0.17 -0.04 2.09 2.37 1x4tA4 GLU 67 HB3 0.13 0.10 0.04 -0.04 1.99 2.21 1x4tA4 GLU 67 HG2 0.17 0.05 0.04 -0.04 2.34 2.56 1x4tA4 GLU 67 HG3 0.51 -0.08 0.02 -0.04 2.34 2.75 1x4tA4 LYS 68 H -0.08 0.46 -0.47 -0.55 8.42 7.78 1x4tA4 LYS 68 HA 0.17 -0.05 0.57 -0.75 4.32 4.25 1x4tA4 LYS 68 HB2 0.01 0.13 0.23 -0.04 1.87 2.19 1x4tA4 LYS 68 HB3 -0.02 0.08 0.12 -0.04 1.79 1.94 1x4tA4 LYS 68 HG2 0.03 -0.03 0.00 -0.04 1.46 1.42 1x4tA4 LYS 68 HG3 0.05 -0.08 0.14 -0.04 1.46 1.52 1x4tA4 LYS 68 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1x4tA4 LYS 68 HD3 0.01 0.05 -0.02 -0.04 1.68 1.68 1x4tA4 LYS 68 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1x4tA4 LYS 68 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1x4tA4 GLY 69 H -0.23 0.55 -0.00 -0.55 8.43 8.21 1x4tA4 GLY 69 HA2 -0.02 0.03 0.33 -0.51 4.01 3.84 1x4tA4 GLY 69 HA3 -0.11 0.08 0.31 -0.51 4.01 3.77 1x4tA4 HIS 70 H -0.52 0.29 -0.64 -0.55 8.41 7.00 1x4tA4 HIS 70 HA -0.12 0.13 0.70 -0.75 4.63 4.59 1x4tA4 HIS 70 HB2 -0.53 0.07 0.05 -0.04 3.26 2.82 1x4tA4 HIS 70 HB3 -0.31 -0.09 0.10 -0.04 3.20 2.85 1x4tA4 HIS 70 HD2 -0.30 -0.02 0.01 -0.04 6.97 6.62 1x4tA4 HIS 70 HE1 -0.07 -0.06 -0.03 -0.04 7.75 7.55 1x4tA4 TRP 71 H 0.05 0.37 -0.01 -0.55 7.97 7.84 1x4tA4 TRP 71 HA 0.06 0.07 0.70 -0.75 4.62 4.69 1x4tA4 TRP 71 HB2 -0.01 0.06 0.32 -0.04 3.23 3.55 1x4tA4 TRP 71 HB3 0.03 0.03 0.07 -0.04 3.23 3.33 1x4tA4 TRP 71 HD1 -0.03 0.08 -0.14 -0.04 7.22 7.09 1x4tA4 TRP 71 HE1 -0.08 0.06 -0.08 -0.04 10.20 10.06 1x4tA4 TRP 71 HE3 0.13 -0.04 0.14 -0.04 7.59 7.78 1x4tA4 TRP 71 HZ2 -0.23 0.06 -0.27 -0.04 7.44 6.96 1x4tA4 TRP 71 HZ3 0.24 0.00 0.00 -0.04 7.13 7.33 1x4tA4 TRP 71 HH2 0.04 -0.01 -0.11 -0.04 7.19 7.07 1x4tA4 GLU 72 H 0.21 0.57 0.25 -0.55 8.60 9.08 1x4tA4 GLU 72 HA 0.09 0.03 0.35 -0.75 4.29 4.00 1x4tA4 GLU 72 HB2 0.09 0.23 -0.00 -0.04 2.09 2.36 1x4tA4 GLU 72 HB3 0.15 -0.08 -0.29 -0.04 1.99 1.73 1x4tA4 GLU 72 HG2 -0.11 -0.04 0.05 -0.04 2.34 2.20 1x4tA4 GLU 72 HG3 0.03 0.01 0.07 -0.04 2.34 2.41 1x4tA4 VAL 73 H 0.11 0.12 -1.05 -0.55 8.24 6.87 1x4tA4 VAL 73 HA 0.09 -0.02 0.74 -0.75 4.13 4.19 1x4tA4 VAL 73 HB 0.06 0.17 0.04 -0.04 2.12 2.36 1x4tA4 VAL 73 HG13 0.04 -0.05 -0.09 -0.04 0.97 0.83 1x4tA4 VAL 73 HG23 0.04 -0.03 0.02 -0.04 0.95 0.94 1x4tA4 ARG 74 H 0.10 0.29 -0.18 -0.55 8.46 8.11 1x4tA4 ARG 74 HA 0.04 0.00 0.42 -0.75 4.34 4.05 1x4tA4 ARG 74 HB2 -0.06 0.16 0.23 -0.04 1.90 2.18 1x4tA4 ARG 74 HB3 0.20 0.02 0.30 -0.04 1.80 2.27 1x4tA4 ARG 74 HG2 0.06 0.09 0.01 -0.04 1.67 1.79 1x4tA4 ARG 74 HG3 0.15 -0.06 -0.23 -0.04 1.67 1.50 1x4tA4 ARG 74 HD2 0.03 -0.07 0.04 -0.04 3.22 3.18 1x4tA4 ARG 74 HD3 -0.05 -0.06 -0.12 -0.04 3.22 2.95 1x4tA4 ILE 75 H 0.18 0.51 -0.26 -0.55 8.25 8.13 1x4tA4 ILE 75 HA 0.14 0.03 0.36 -0.75 4.18 3.95 1x4tA4 ILE 75 HB 0.22 0.11 0.00 -0.04 1.89 2.19 1x4tA4 ILE 75 HG12 0.12 -0.08 -0.20 -0.04 1.49 1.29 1x4tA4 ILE 75 HG13 0.22 0.17 -0.05 -0.04 1.21 1.50 1x4tA4 ILE 75 HG23 0.17 -0.02 -0.01 -0.04 0.93 1.03 1x4tA4 ILE 75 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.75 1x4tA4 LYS 76 H 0.11 0.22 -0.48 -0.55 8.42 7.72 1x4tA4 LYS 76 HA 0.06 0.19 0.33 -0.75 4.32 4.15 1x4tA4 LYS 76 HB2 0.07 -0.07 0.01 -0.04 1.87 1.83 1x4tA4 LYS 76 HB3 0.06 0.10 0.14 -0.04 1.79 2.04 1x4tA4 LYS 76 HG2 0.03 0.04 -0.19 -0.04 1.46 1.30 1x4tA4 LYS 76 HG3 0.02 0.01 -0.10 -0.04 1.46 1.36 1x4tA4 LYS 76 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 1x4tA4 LYS 76 HD3 0.03 -0.12 0.02 -0.04 1.68 1.58 1x4tA4 LYS 76 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1x4tA4 LYS 76 HE3 0.02 0.04 -0.15 -0.04 2.99 2.86 1x4tA4 GLU 77 H 0.05 0.49 0.05 -0.55 8.60 8.64 1x4tA4 GLU 77 HA 0.03 0.02 0.33 -0.75 4.29 3.91 1x4tA4 GLU 77 HB2 0.03 0.06 0.08 -0.04 2.09 2.22 1x4tA4 GLU 77 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 1x4tA4 GLU 77 HG2 0.02 -0.04 0.05 -0.04 2.34 2.33 1x4tA4 GLU 77 HG3 0.03 0.25 0.00 -0.04 2.34 2.58 1x4tA4 LEU 78 H 0.06 0.30 -0.67 -0.55 8.37 7.51 1x4tA4 LEU 78 HA 0.04 0.06 0.50 -0.75 4.35 4.20 1x4tA4 LEU 78 HB2 0.08 0.09 0.02 -0.04 1.64 1.78 1x4tA4 LEU 78 HB3 0.06 -0.09 -0.04 -0.04 1.64 1.53 1x4tA4 LEU 78 HG 0.08 0.19 -0.06 -0.04 1.64 1.81 1x4tA4 LEU 78 HD13 0.11 -0.07 -0.39 -0.04 0.93 0.54 1x4tA4 LEU 78 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 1x4tA4 GLY 79 H 0.05 0.22 -0.18 -0.55 8.43 7.97 1x4tA4 GLY 79 HA2 0.03 0.02 0.29 -0.51 4.01 3.84 1x4tA4 GLY 79 HA3 0.03 0.11 0.94 -0.51 4.01 4.58 1x4tA4 GLY 80 H 0.06 0.27 0.41 -0.55 8.43 8.62 1x4tA4 GLY 80 HA2 0.04 0.13 0.78 -0.51 4.01 4.45 1x4tA4 GLY 80 HA3 0.07 0.01 0.33 -0.51 4.01 3.91 1x4tA4 PRO 81 HA -0.05 0.07 0.43 -0.51 4.44 4.38 1x4tA4 PRO 81 HB2 -0.39 0.03 -0.12 -0.04 2.28 1.76 1x4tA4 PRO 81 HB3 -0.10 0.05 0.06 -0.04 2.02 2.00 1x4tA4 PRO 81 HG2 0.32 -0.02 0.06 -0.04 2.03 2.34 1x4tA4 PRO 81 HG3 0.14 0.06 0.05 -0.04 2.03 2.23 1x4tA4 PRO 81 HD2 0.13 0.08 0.14 -0.04 3.68 3.99 1x4tA4 PRO 81 HD3 0.06 0.15 0.15 -0.04 3.65 3.97 1x4tA4 ASP 82 H -0.07 0.17 0.13 -0.55 8.40 8.08 1x4tA4 ASP 82 HA 0.03 0.06 0.55 -0.75 4.63 4.51 1x4tA4 ASP 82 HB2 -0.02 0.09 0.16 -0.04 2.71 2.90 1x4tA4 ASP 82 HB3 -0.04 0.01 0.24 -0.04 2.70 2.87 1x4tA4 TYR 83 H 0.17 0.47 0.36 -0.55 8.29 8.74 1x4tA4 TYR 83 HA 0.02 0.09 0.57 -0.75 4.56 4.49 1x4tA4 TYR 83 HB2 0.05 0.28 0.29 -0.04 3.06 3.64 1x4tA4 TYR 83 HB3 0.04 -0.08 0.05 -0.04 2.98 2.94 1x4tA4 TYR 83 HD2 0.02 0.06 0.03 -0.04 7.15 7.23 1x4tA4 TYR 83 HE2 0.00 0.00 -0.01 -0.04 6.85 6.81 1x4tA4 GLY 84 H 0.13 0.17 -0.02 -0.55 8.43 8.16 1x4tA4 GLY 84 HA2 0.08 0.05 0.23 -0.51 4.01 3.85 1x4tA4 GLY 84 HA3 0.07 0.03 0.16 -0.51 4.01 3.76 1x4tA4 LYS 85 H 0.04 -0.01 -0.47 -0.55 8.42 7.42 1x4tA4 LYS 85 HA 0.02 0.06 0.27 -0.75 4.32 3.91 1x4tA4 LYS 85 HB2 0.00 -0.08 0.04 -0.04 1.87 1.79 1x4tA4 LYS 85 HB3 -0.01 0.02 0.02 -0.04 1.79 1.79 1x4tA4 LYS 85 HG2 0.00 0.07 -0.10 -0.04 1.46 1.39 1x4tA4 LYS 85 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.38 1x4tA4 LYS 85 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.59 1x4tA4 LYS 85 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 1x4tA4 LYS 85 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.93 1x4tA4 LYS 85 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 1x4tA4 VAL 86 H 0.02 0.09 -0.25 -0.55 8.24 7.55 1x4tA4 VAL 86 HA 0.02 -0.03 0.31 -0.75 4.13 3.67 1x4tA4 VAL 86 HB 0.08 0.08 0.13 -0.04 2.12 2.37 1x4tA4 VAL 86 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 1x4tA4 VAL 86 HG23 -0.00 -0.02 0.06 -0.04 0.95 0.95 1x4tA4 SER 87 H 0.06 0.18 -0.18 -0.55 8.46 7.98 1x4tA4 SER 87 HA 0.03 -0.10 0.39 -0.75 4.49 4.06 1x4tA4 SER 87 HB2 0.03 -0.02 0.02 -0.04 3.95 3.94 1x4tA4 SER 87 HB3 0.05 -0.09 0.06 -0.04 3.93 3.91 1x4tA4 GLY 88 H 0.02 -0.02 0.20 -0.55 8.43 8.08 1x4tA4 GLY 88 HA2 0.01 0.23 0.76 -0.51 4.01 4.50 1x4tA4 GLY 88 HA3 0.01 -0.03 0.35 -0.51 4.01 3.83 1x4tA4 PRO 89 HA 0.01 0.05 0.38 -0.51 4.44 4.38 1x4tA4 PRO 89 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 1x4tA4 PRO 89 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1x4tA4 PRO 89 HG2 0.01 0.03 -0.05 -0.04 2.03 1.98 1x4tA4 PRO 89 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 1x4tA4 PRO 89 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 1x4tA4 PRO 89 HD3 0.01 0.21 0.19 -0.04 3.65 4.02 1x4tA4 SER 90 H 0.01 0.07 0.12 -0.55 8.46 8.11 1x4tA4 SER 90 HA 0.01 0.03 0.38 -0.75 4.49 4.16 1x4tA4 SER 90 HB2 0.01 -0.01 0.13 -0.04 3.95 4.04 1x4tA4 SER 90 HB3 0.01 -0.01 -0.00 -0.04 3.93 3.88 1x4tA4 SER 91 H 0.01 0.19 0.15 -0.55 8.46 8.26 1x4tA4 SER 91 HA 0.00 0.08 0.82 -0.75 4.49 4.64 1x4tA4 SER 91 HB2 0.00 -0.03 -0.00 -0.04 3.95 3.88 1x4tA4 SER 91 HB3 0.01 0.10 -0.17 -0.04 3.93 3.83 1x4tA4 GLY 92 H 0.00 0.17 -0.01 -0.55 8.43 8.05 1x4tA4 GLY 92 HA2 0.00 0.08 0.15 -0.51 4.01 3.73 1x4tA4 GLY 92 HA3 0.00 0.18 0.46 -0.51 4.01 4.14