============================================================================= 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 11.664 8.045 -2.978 -99.200 -91.000 TRP 29 1.040 13.162 -3.473 1.680 -99.200 -91.000 TRP6 29 1.020 12.364 -2.651 3.742 -99.200 -91.000 PHE 52 1.000 -10.668 19.331 0.563 -99.200 -91.000 HIS 70 0.900 9.645 2.307 -9.913 -99.200 -91.000 TRP 71 1.040 10.655 -1.543 -3.890 -99.200 -91.000 TRP6 71 1.020 12.746 -2.070 -2.934 -99.200 -91.000 TYR 83 0.840 6.963 -11.976 -7.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4tA16 GLY 1 HA2 0.00 -0.03 0.12 -0.51 4.01 3.59 1x4tA16 GLY 1 HA3 0.00 -0.03 0.15 -0.51 4.01 3.63 1x4tA16 SER 2 H 0.01 0.12 0.06 -0.55 8.46 8.10 1x4tA16 SER 2 HA 0.01 0.12 0.82 -0.75 4.49 4.69 1x4tA16 SER 2 HB2 0.01 0.02 0.03 -0.04 3.95 3.97 1x4tA16 SER 2 HB3 0.01 0.02 0.11 -0.04 3.93 4.02 1x4tA16 SER 3 H 0.01 0.17 0.13 -0.55 8.46 8.22 1x4tA16 SER 3 HA 0.01 0.12 0.40 -0.75 4.49 4.26 1x4tA16 SER 3 HB2 0.01 0.01 -0.11 -0.04 3.95 3.81 1x4tA16 SER 3 HB3 0.01 0.05 0.03 -0.04 3.93 3.98 1x4tA16 GLY 4 H 0.01 0.02 -0.04 -0.55 8.43 7.87 1x4tA16 GLY 4 HA2 0.01 -0.00 0.30 -0.51 4.01 3.81 1x4tA16 GLY 4 HA3 0.01 0.04 0.34 -0.51 4.01 3.90 1x4tA16 SER 5 H 0.01 0.20 0.27 -0.55 8.46 8.39 1x4tA16 SER 5 HA 0.01 0.16 0.89 -0.75 4.49 4.80 1x4tA16 SER 5 HB2 0.02 0.02 -0.05 -0.04 3.95 3.90 1x4tA16 SER 5 HB3 0.02 -0.01 -0.05 -0.04 3.93 3.85 1x4tA16 SER 6 H 0.01 0.15 0.02 -0.55 8.46 8.10 1x4tA16 SER 6 HA 0.01 0.12 0.55 -0.75 4.49 4.41 1x4tA16 SER 6 HB2 0.01 -0.02 0.17 -0.04 3.95 4.07 1x4tA16 SER 6 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 1x4tA16 GLY 7 H 0.01 0.30 0.19 -0.55 8.43 8.38 1x4tA16 GLY 7 HA2 0.01 0.01 0.33 -0.51 4.01 3.84 1x4tA16 GLY 7 HA3 0.00 0.04 0.29 -0.51 4.01 3.84 1x4tA16 LYS 8 H 0.01 0.09 -0.09 -0.55 8.42 7.88 1x4tA16 LYS 8 HA 0.02 0.02 0.28 -0.75 4.32 3.88 1x4tA16 LYS 8 HB2 0.03 -0.01 -0.01 -0.04 1.87 1.84 1x4tA16 LYS 8 HB3 0.02 0.01 0.06 -0.04 1.79 1.85 1x4tA16 LYS 8 HG2 0.05 -0.01 -0.16 -0.04 1.46 1.29 1x4tA16 LYS 8 HG3 0.03 -0.03 -0.55 -0.04 1.46 0.87 1x4tA16 LYS 8 HD2 0.05 0.17 -0.40 -0.04 1.69 1.47 1x4tA16 LYS 8 HD3 0.03 -0.00 -0.08 -0.04 1.68 1.59 1x4tA16 LYS 8 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 1x4tA16 LYS 8 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.91 1x4tA16 VAL 9 H 0.02 0.15 0.24 -0.55 8.24 8.10 1x4tA16 VAL 9 HA 0.00 0.10 0.48 -0.75 4.13 3.96 1x4tA16 VAL 9 HB 0.00 -0.01 0.04 -0.04 2.12 2.11 1x4tA16 VAL 9 HG13 0.01 0.05 0.09 -0.04 0.97 1.08 1x4tA16 VAL 9 HG23 0.02 -0.01 0.08 -0.04 0.95 1.00 1x4tA16 LYS 10 H 0.03 0.09 -0.06 -0.55 8.42 7.92 1x4tA16 LYS 10 HA 0.02 0.11 0.58 -0.75 4.32 4.28 1x4tA16 LYS 10 HB2 0.02 0.08 -0.21 -0.04 1.87 1.72 1x4tA16 LYS 10 HB3 0.04 -0.05 0.01 -0.04 1.79 1.74 1x4tA16 LYS 10 HG2 0.06 -0.05 -0.07 -0.04 1.46 1.36 1x4tA16 LYS 10 HG3 0.11 0.19 -0.15 -0.04 1.46 1.56 1x4tA16 LYS 10 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 1x4tA16 LYS 10 HD3 0.03 -0.03 0.01 -0.04 1.68 1.64 1x4tA16 LYS 10 HE2 0.01 0.01 0.06 -0.04 2.99 3.03 1x4tA16 LYS 10 HE3 -0.03 0.09 0.14 -0.04 2.99 3.15 1x4tA16 GLU 11 H 0.10 0.15 0.03 -0.55 8.60 8.33 1x4tA16 GLU 11 HA 0.12 0.08 0.58 -0.75 4.29 4.32 1x4tA16 GLU 11 HB2 0.14 -0.01 0.01 -0.04 2.09 2.19 1x4tA16 GLU 11 HB3 0.35 0.01 -0.02 -0.04 1.99 2.29 1x4tA16 GLU 11 HG2 0.31 0.19 -0.16 -0.04 2.34 2.64 1x4tA16 GLU 11 HG3 0.15 -0.10 0.09 -0.04 2.34 2.44 1x4tA16 ARG 12 H 0.11 0.10 0.12 -0.55 8.46 8.23 1x4tA16 ARG 12 HA 0.06 0.10 0.65 -0.75 4.34 4.40 1x4tA16 ARG 12 HB2 0.03 0.01 0.05 -0.04 1.90 1.95 1x4tA16 ARG 12 HB3 0.01 -0.05 0.12 -0.04 1.80 1.84 1x4tA16 ARG 12 HG2 -0.01 -0.06 -0.06 -0.04 1.67 1.50 1x4tA16 ARG 12 HG3 -0.07 0.25 -0.41 -0.04 1.67 1.40 1x4tA16 ARG 12 HD2 -0.00 0.06 -0.00 -0.04 3.22 3.23 1x4tA16 ARG 12 HD3 -0.00 -0.07 0.08 -0.04 3.22 3.19 1x4tA16 ARG 13 H -0.18 0.11 0.15 -0.55 8.46 7.98 1x4tA16 ARG 13 HA -1.96 0.05 0.41 -0.75 4.34 2.09 1x4tA16 ARG 13 HB2 -0.83 -0.02 0.10 -0.04 1.90 1.12 1x4tA16 ARG 13 HB3 -0.28 -0.03 0.13 -0.04 1.80 1.57 1x4tA16 ARG 13 HG2 -0.33 0.24 -0.19 -0.04 1.67 1.36 1x4tA16 ARG 13 HG3 -1.07 -0.10 0.01 -0.04 1.67 0.48 1x4tA16 ARG 13 HD2 0.10 -0.05 -0.06 -0.04 3.22 3.17 1x4tA16 ARG 13 HD3 -0.13 -0.03 0.00 -0.04 3.22 3.02 1x4tA16 PRO 14 HA -0.04 0.10 0.36 -0.51 4.44 4.35 1x4tA16 PRO 14 HB2 0.03 -0.13 0.04 -0.04 2.28 2.17 1x4tA16 PRO 14 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 1x4tA16 PRO 14 HG2 0.32 0.03 -0.15 -0.04 2.03 2.18 1x4tA16 PRO 14 HG3 0.05 0.03 -0.01 -0.04 2.03 2.06 1x4tA16 PRO 14 HD2 -1.36 0.07 0.14 -0.04 3.68 2.49 1x4tA16 PRO 14 HD3 -0.78 0.18 0.16 -0.04 3.65 3.17 1x4tA16 PHE 15 H 0.12 -0.02 0.15 -0.55 8.34 8.04 1x4tA16 PHE 15 HA 0.01 0.28 0.90 -0.75 4.62 5.06 1x4tA16 PHE 15 HB2 -0.03 0.03 -0.02 -0.04 3.15 3.09 1x4tA16 PHE 15 HB3 -0.04 -0.03 0.02 -0.04 3.06 2.97 1x4tA16 PHE 15 HD2 -0.02 0.02 -0.05 -0.04 7.28 7.19 1x4tA16 PHE 15 HE2 -0.00 0.00 0.00 -0.04 7.38 7.34 1x4tA16 PHE 15 HZ 0.01 0.00 0.01 -0.04 7.32 7.30 1x4tA16 LEU 16 H 0.04 -0.03 0.13 -0.55 8.37 7.97 1x4tA16 LEU 16 HA -0.17 0.23 0.91 -0.75 4.35 4.57 1x4tA16 LEU 16 HB2 -0.02 -0.00 0.22 -0.04 1.64 1.79 1x4tA16 LEU 16 HB3 -0.07 -0.07 0.08 -0.04 1.64 1.53 1x4tA16 LEU 16 HG 0.10 -0.02 -0.10 -0.04 1.64 1.58 1x4tA16 LEU 16 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 1x4tA16 LEU 16 HD23 -0.02 0.02 0.01 -0.04 0.89 0.86 1x4tA16 ALA 17 H -0.40 0.29 0.12 -0.55 8.40 7.86 1x4tA16 ALA 17 HA -0.93 0.07 0.29 -0.75 4.34 3.02 1x4tA16 ALA 17 HB3 -0.61 0.04 0.04 -0.04 1.41 0.83 1x4tA16 SER 18 H -0.19 -0.01 -0.32 -0.55 8.46 7.39 1x4tA16 SER 18 HA -0.08 0.18 0.38 -0.75 4.49 4.21 1x4tA16 SER 18 HB2 -0.05 0.07 -0.02 -0.04 3.95 3.90 1x4tA16 SER 18 HB3 -0.09 0.01 0.05 -0.04 3.93 3.85 1x4tA16 GLU 19 H -0.08 0.03 -0.30 -0.55 8.60 7.71 1x4tA16 GLU 19 HA -0.01 0.04 0.33 -0.75 4.29 3.91 1x4tA16 GLU 19 HB2 -0.02 0.17 0.19 -0.04 2.09 2.38 1x4tA16 GLU 19 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.95 1x4tA16 GLU 19 HG2 -0.02 -0.06 0.06 -0.04 2.34 2.28 1x4tA16 GLU 19 HG3 0.00 -0.05 0.07 -0.04 2.34 2.32 1x4tA16 CYS 20 H -0.02 0.23 -0.42 -0.55 8.50 7.74 1x4tA16 CYS 20 HA 0.13 -0.02 0.52 -0.75 4.58 4.46 1x4tA16 CYS 20 HB2 0.23 -0.03 0.06 -0.04 2.97 3.19 1x4tA16 CYS 20 HB3 0.23 0.14 0.17 -0.04 2.97 3.47 1x4tA16 THR 21 H 0.09 0.21 0.22 -0.55 8.28 8.25 1x4tA16 THR 21 HA 0.06 0.24 0.65 -0.75 4.39 4.58 1x4tA16 THR 21 HB 0.04 -0.03 0.22 -0.04 4.32 4.52 1x4tA16 THR 21 HG23 0.03 0.04 -0.02 -0.04 1.22 1.23 1x4tA16 GLU 22 H 0.16 0.11 -0.61 -0.55 8.60 7.72 1x4tA16 GLU 22 HA 0.08 0.22 0.96 -0.75 4.29 4.81 1x4tA16 GLU 22 HB2 0.18 -0.01 0.06 -0.04 2.09 2.27 1x4tA16 GLU 22 HB3 0.11 -0.14 -0.04 -0.04 1.99 1.88 1x4tA16 GLU 22 HG2 0.09 0.02 -0.16 -0.04 2.34 2.25 1x4tA16 GLU 22 HG3 0.09 0.01 -0.04 -0.04 2.34 2.37 1x4tA16 LEU 23 H 0.07 0.26 0.13 -0.55 8.37 8.28 1x4tA16 LEU 23 HA 0.11 0.14 0.44 -0.75 4.35 4.28 1x4tA16 LEU 23 HB2 0.06 0.11 0.04 -0.04 1.64 1.81 1x4tA16 LEU 23 HB3 0.05 0.00 0.15 -0.04 1.64 1.81 1x4tA16 LEU 23 HG 0.05 -0.06 -0.34 -0.04 1.64 1.25 1x4tA16 LEU 23 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 1x4tA16 LEU 23 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 1x4tA16 PRO 24 HA 0.01 0.12 0.40 -0.51 4.44 4.46 1x4tA16 PRO 24 HB2 -0.03 0.05 0.01 -0.04 2.28 2.28 1x4tA16 PRO 24 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 1x4tA16 PRO 24 HG2 0.02 0.03 -0.06 -0.04 2.03 1.98 1x4tA16 PRO 24 HG3 0.01 0.10 0.04 -0.04 2.03 2.15 1x4tA16 PRO 24 HD2 0.06 -0.09 0.10 -0.04 3.68 3.71 1x4tA16 PRO 24 HD3 0.04 0.21 0.15 -0.04 3.65 4.00 1x4tA16 LYS 25 H 0.09 0.17 -0.95 -0.55 8.42 7.16 1x4tA16 LYS 25 HA -0.18 0.16 0.65 -0.75 4.32 4.20 1x4tA16 LYS 25 HB2 0.24 0.16 0.06 -0.04 1.87 2.28 1x4tA16 LYS 25 HB3 0.42 0.01 -0.04 -0.04 1.79 2.14 1x4tA16 LYS 25 HG2 0.05 -0.05 -0.14 -0.04 1.46 1.28 1x4tA16 LYS 25 HG3 0.17 0.01 -0.03 -0.04 1.46 1.57 1x4tA16 LYS 25 HD2 0.19 0.00 -0.02 -0.04 1.69 1.83 1x4tA16 LYS 25 HD3 -0.11 0.03 -0.05 -0.04 1.68 1.50 1x4tA16 LYS 25 HE2 0.05 0.02 -0.04 -0.04 2.99 2.97 1x4tA16 LYS 25 HE3 0.05 0.01 -0.05 -0.04 2.99 2.95 1x4tA16 ALA 26 H 0.23 0.47 -0.00 -0.55 8.40 8.55 1x4tA16 ALA 26 HA 0.43 0.05 0.46 -0.75 4.34 4.52 1x4tA16 ALA 26 HB3 0.52 0.07 0.08 -0.04 1.41 2.03 1x4tA16 GLU 27 H 0.06 0.25 -0.40 -0.55 8.60 7.96 1x4tA16 GLU 27 HA 0.06 0.10 0.52 -0.75 4.29 4.22 1x4tA16 GLU 27 HB2 -0.01 0.07 0.00 -0.04 2.09 2.11 1x4tA16 GLU 27 HB3 0.04 -0.00 0.04 -0.04 1.99 2.03 1x4tA16 GLU 27 HG2 0.14 -0.00 0.01 -0.04 2.34 2.45 1x4tA16 GLU 27 HG3 0.09 0.28 0.12 -0.04 2.34 2.78 1x4tA16 LYS 28 H -0.21 0.22 -0.37 -0.55 8.42 7.50 1x4tA16 LYS 28 HA -0.23 0.12 0.61 -0.75 4.32 4.06 1x4tA16 LYS 28 HB2 -0.38 -0.01 0.10 -0.04 1.87 1.54 1x4tA16 LYS 28 HB3 -0.32 0.14 0.13 -0.04 1.79 1.70 1x4tA16 LYS 28 HG2 -1.01 0.23 0.12 -0.04 1.46 0.75 1x4tA16 LYS 28 HG3 -1.31 -0.04 -0.35 -0.04 1.46 -0.28 1x4tA16 LYS 28 HD2 -0.51 -0.01 0.00 -0.04 1.69 1.13 1x4tA16 LYS 28 HD3 -0.47 0.02 0.04 -0.04 1.68 1.23 1x4tA16 LYS 28 HE2 -0.48 -0.03 -0.03 -0.04 2.99 2.41 1x4tA16 LYS 28 HE3 -1.95 0.02 -0.05 -0.04 2.99 0.96 1x4tA16 TRP 29 H -0.33 0.26 -0.30 -0.55 7.97 7.06 1x4tA16 TRP 29 HA -0.40 0.13 0.59 -0.75 4.62 4.18 1x4tA16 TRP 29 HB2 -1.40 0.04 0.12 -0.04 3.23 1.95 1x4tA16 TRP 29 HB3 -1.55 -0.02 0.02 -0.04 3.23 1.64 1x4tA16 TRP 29 HD1 -0.17 -0.09 -0.35 -0.04 7.22 6.56 1x4tA16 TRP 29 HE1 0.02 -0.06 -0.06 -0.04 10.20 10.06 1x4tA16 TRP 29 HE3 -0.25 -0.04 0.05 -0.04 7.59 7.32 1x4tA16 TRP 29 HZ2 -0.00 -0.02 -0.16 -0.04 7.44 7.22 1x4tA16 TRP 29 HZ3 -0.07 0.05 -0.04 -0.04 7.13 7.03 1x4tA16 TRP 29 HH2 -0.02 0.05 -0.48 -0.04 7.19 6.70 1x4tA16 ARG 30 H -0.21 0.30 -0.31 -0.55 8.46 7.68 1x4tA16 ARG 30 HA -0.20 0.07 0.51 -0.75 4.34 3.96 1x4tA16 ARG 30 HB2 0.03 -0.09 0.10 -0.04 1.90 1.90 1x4tA16 ARG 30 HB3 0.05 0.28 0.15 -0.04 1.80 2.23 1x4tA16 ARG 30 HG2 -0.10 0.26 0.11 -0.04 1.67 1.91 1x4tA16 ARG 30 HG3 -0.15 -0.03 -0.34 -0.04 1.67 1.11 1x4tA16 ARG 30 HD2 -0.08 -0.09 -0.00 -0.04 3.22 3.00 1x4tA16 ARG 30 HD3 0.07 0.04 0.02 -0.04 3.22 3.30 1x4tA16 ARG 31 H -0.15 0.29 -0.29 -0.55 8.46 7.76 1x4tA16 ARG 31 HA -0.11 0.04 0.42 -0.75 4.34 3.94 1x4tA16 ARG 31 HB2 -0.11 -0.02 0.09 -0.04 1.90 1.83 1x4tA16 ARG 31 HB3 -0.13 0.14 0.14 -0.04 1.80 1.91 1x4tA16 ARG 31 HG2 -0.15 0.18 -0.05 -0.04 1.67 1.61 1x4tA16 ARG 31 HG3 -0.10 -0.05 -0.26 -0.04 1.67 1.23 1x4tA16 ARG 31 HD2 -0.13 0.04 0.07 -0.04 3.22 3.15 1x4tA16 ARG 31 HD3 -0.17 0.03 0.07 -0.04 3.22 3.11 1x4tA16 GLN 32 H -0.10 0.18 -0.67 -0.55 8.47 7.33 1x4tA16 GLN 32 HA -0.03 0.08 0.47 -0.75 4.36 4.12 1x4tA16 GLN 32 HB2 0.00 0.14 0.14 -0.04 2.15 2.39 1x4tA16 GLN 32 HB3 0.06 0.09 0.04 -0.04 2.02 2.17 1x4tA16 GLN 32 HG2 0.14 0.02 0.03 -0.04 2.40 2.55 1x4tA16 GLN 32 HG3 0.06 -0.03 -0.01 -0.04 2.39 2.37 1x4tA16 GLN 32 HE21 0.02 -0.02 0.03 -0.04 6.97 6.97 1x4tA16 GLN 32 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.67 1x4tA16 ILE 33 H -0.07 0.30 -0.23 -0.55 8.25 7.70 1x4tA16 ILE 33 HA -0.00 0.07 0.50 -0.75 4.18 3.99 1x4tA16 ILE 33 HB -0.02 0.08 0.17 -0.04 1.89 2.07 1x4tA16 ILE 33 HG12 0.02 -0.01 0.05 -0.04 1.49 1.50 1x4tA16 ILE 33 HG13 -0.09 0.08 0.10 -0.04 1.21 1.26 1x4tA16 ILE 33 HG23 0.02 -0.03 -0.01 -0.04 0.93 0.87 1x4tA16 ILE 33 HD13 -0.05 -0.00 -0.07 -0.04 0.88 0.71 1x4tA16 ILE 34 H -0.05 0.45 -0.11 -0.55 8.25 8.00 1x4tA16 ILE 34 HA -0.02 0.01 0.37 -0.75 4.18 3.79 1x4tA16 ILE 34 HB -0.06 0.11 0.12 -0.04 1.89 2.01 1x4tA16 ILE 34 HG12 -0.05 -0.04 0.04 -0.04 1.49 1.40 1x4tA16 ILE 34 HG13 -0.06 0.19 0.15 -0.04 1.21 1.45 1x4tA16 ILE 34 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.74 1x4tA16 ILE 34 HD13 -0.13 -0.01 -0.09 -0.04 0.88 0.61 1x4tA16 GLY 35 H -0.03 0.38 -0.30 -0.55 8.43 7.93 1x4tA16 GLY 35 HA2 -0.02 -0.00 0.37 -0.51 4.01 3.84 1x4tA16 GLY 35 HA3 -0.02 0.11 0.27 -0.51 4.01 3.86 1x4tA16 GLU 36 H -0.01 0.31 -0.42 -0.55 8.60 7.93 1x4tA16 GLU 36 HA 0.00 0.02 0.42 -0.75 4.29 3.98 1x4tA16 GLU 36 HB2 0.01 0.15 0.21 -0.04 2.09 2.42 1x4tA16 GLU 36 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 1x4tA16 GLU 36 HG2 0.01 -0.06 0.04 -0.04 2.34 2.28 1x4tA16 GLU 36 HG3 0.01 0.34 0.17 -0.04 2.34 2.81 1x4tA16 ILE 37 H -0.00 0.59 -0.02 -0.55 8.25 8.27 1x4tA16 ILE 37 HA 0.00 -0.00 0.35 -0.75 4.18 3.78 1x4tA16 ILE 37 HB -0.01 0.10 0.17 -0.04 1.89 2.11 1x4tA16 ILE 37 HG12 0.00 -0.03 -0.02 -0.04 1.49 1.39 1x4tA16 ILE 37 HG13 0.00 0.18 0.04 -0.04 1.21 1.40 1x4tA16 ILE 37 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1x4tA16 ILE 37 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.64 1x4tA16 SER 38 H -0.01 0.55 -0.11 -0.55 8.46 8.34 1x4tA16 SER 38 HA -0.00 -0.02 0.39 -0.75 4.49 4.11 1x4tA16 SER 38 HB2 -0.01 0.01 0.10 -0.04 3.95 4.01 1x4tA16 SER 38 HB3 -0.01 0.13 0.15 -0.04 3.93 4.16 1x4tA16 LYS 39 H -0.00 0.55 -0.09 -0.55 8.42 8.32 1x4tA16 LYS 39 HA 0.00 -0.04 0.36 -0.75 4.32 3.89 1x4tA16 LYS 39 HB2 0.00 0.19 0.17 -0.04 1.87 2.19 1x4tA16 LYS 39 HB3 0.00 -0.07 0.06 -0.04 1.79 1.74 1x4tA16 LYS 39 HG2 -0.00 0.17 0.19 -0.04 1.46 1.77 1x4tA16 LYS 39 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.39 1x4tA16 LYS 39 HD2 0.00 -0.02 0.04 -0.04 1.69 1.66 1x4tA16 LYS 39 HD3 -0.00 -0.05 0.06 -0.04 1.68 1.65 1x4tA16 LYS 39 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.95 1x4tA16 LYS 39 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 1x4tA16 LYS 40 H 0.00 0.47 -0.53 -0.55 8.42 7.80 1x4tA16 LYS 40 HA 0.01 0.02 0.62 -0.75 4.32 4.22 1x4tA16 LYS 40 HB2 0.01 0.17 0.15 -0.04 1.87 2.16 1x4tA16 LYS 40 HB3 0.01 -0.12 0.02 -0.04 1.79 1.66 1x4tA16 LYS 40 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.33 1x4tA16 LYS 40 HG3 0.01 0.25 -0.02 -0.04 1.46 1.66 1x4tA16 LYS 40 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 1x4tA16 LYS 40 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 1x4tA16 LYS 40 HE2 0.02 0.03 -0.08 -0.04 2.99 2.91 1x4tA16 LYS 40 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.88 1x4tA16 VAL 41 H 0.00 0.69 0.18 -0.55 8.24 8.57 1x4tA16 VAL 41 HA 0.00 -0.03 0.41 -0.75 4.13 3.76 1x4tA16 VAL 41 HB 0.00 0.09 0.21 -0.04 2.12 2.39 1x4tA16 VAL 41 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 1x4tA16 VAL 41 HG23 0.00 -0.04 -0.10 -0.04 0.95 0.77 1x4tA16 ALA 42 H 0.00 0.64 -0.20 -0.55 8.40 8.30 1x4tA16 ALA 42 HA 0.00 0.02 0.39 -0.75 4.34 4.00 1x4tA16 ALA 42 HB3 0.00 0.04 0.03 -0.04 1.41 1.44 1x4tA16 GLN 43 H 0.01 0.34 -0.21 -0.55 8.47 8.06 1x4tA16 GLN 43 HA 0.01 0.01 0.36 -0.75 4.36 3.98 1x4tA16 GLN 43 HB2 0.01 0.15 0.12 -0.04 2.15 2.39 1x4tA16 GLN 43 HB3 0.01 -0.10 0.06 -0.04 2.02 1.95 1x4tA16 GLN 43 HG2 0.01 -0.05 0.09 -0.04 2.40 2.40 1x4tA16 GLN 43 HG3 0.01 0.29 0.24 -0.04 2.39 2.88 1x4tA16 GLN 43 HE21 0.01 0.09 0.02 -0.04 6.97 7.05 1x4tA16 GLN 43 HE22 0.01 -0.04 0.00 -0.04 7.69 7.62 1x4tA16 ILE 44 H 0.01 0.39 -0.47 -0.55 8.25 7.62 1x4tA16 ILE 44 HA 0.01 -0.05 0.52 -0.75 4.18 3.91 1x4tA16 ILE 44 HB 0.01 0.21 0.19 -0.04 1.89 2.26 1x4tA16 ILE 44 HG12 0.01 0.11 0.01 -0.04 1.49 1.58 1x4tA16 ILE 44 HG13 0.01 -0.03 -0.02 -0.04 1.21 1.12 1x4tA16 ILE 44 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.80 1x4tA16 ILE 44 HD13 0.01 -0.06 0.06 -0.04 0.88 0.86 1x4tA16 GLN 45 H 0.01 0.55 0.04 -0.55 8.47 8.52 1x4tA16 GLN 45 HA 0.01 -0.01 0.33 -0.75 4.36 3.93 1x4tA16 GLN 45 HB2 0.00 0.10 0.13 -0.04 2.15 2.35 1x4tA16 GLN 45 HB3 0.00 -0.04 0.04 -0.04 2.02 1.98 1x4tA16 GLN 45 HG2 0.00 -0.06 0.06 -0.04 2.40 2.36 1x4tA16 GLN 45 HG3 0.00 0.17 0.01 -0.04 2.39 2.53 1x4tA16 GLN 45 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.90 1x4tA16 GLN 45 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 1x4tA16 ASN 46 H 0.01 0.32 -0.47 -0.55 8.53 7.84 1x4tA16 ASN 46 HA 0.00 0.03 0.36 -0.75 4.76 4.41 1x4tA16 ASN 46 HB2 0.01 0.16 0.10 -0.04 2.88 3.11 1x4tA16 ASN 46 HB3 0.01 -0.11 -0.07 -0.04 2.79 2.57 1x4tA16 ASN 46 HD21 0.01 0.02 -0.05 -0.04 7.03 6.96 1x4tA16 ASN 46 HD22 0.00 -0.04 -0.06 -0.04 7.74 7.60 1x4tA16 ALA 47 H 0.01 0.27 -0.05 -0.55 8.40 8.08 1x4tA16 ALA 47 HA 0.01 -0.07 0.35 -0.75 4.34 3.88 1x4tA16 ALA 47 HB3 0.01 0.07 0.10 -0.04 1.41 1.54 1x4tA16 GLY 48 H 0.01 0.12 -0.09 -0.55 8.43 7.92 1x4tA16 GLY 48 HA2 0.01 0.12 0.62 -0.51 4.01 4.24 1x4tA16 GLY 48 HA3 0.01 0.11 0.27 -0.51 4.01 3.89 1x4tA16 LEU 49 H 0.02 -0.00 0.07 -0.55 8.37 7.91 1x4tA16 LEU 49 HA 0.01 0.29 0.96 -0.75 4.35 4.86 1x4tA16 LEU 49 HB2 0.02 -0.06 0.05 -0.04 1.64 1.61 1x4tA16 LEU 49 HB3 0.02 0.03 0.08 -0.04 1.64 1.73 1x4tA16 LEU 49 HG 0.01 -0.15 -0.16 -0.04 1.64 1.30 1x4tA16 LEU 49 HD13 0.02 0.08 -0.00 -0.04 0.93 0.99 1x4tA16 LEU 49 HD23 0.01 0.03 0.00 -0.04 0.89 0.89 1x4tA16 GLY 50 H 0.02 -0.05 0.03 -0.55 8.43 7.88 1x4tA16 GLY 50 HA2 0.01 0.07 0.35 -0.51 4.01 3.94 1x4tA16 GLY 50 HA3 0.02 0.28 0.90 -0.51 4.01 4.70 1x4tA16 GLU 51 H 0.05 0.25 0.14 -0.55 8.60 8.49 1x4tA16 GLU 51 HA 0.08 0.09 0.38 -0.75 4.29 4.09 1x4tA16 GLU 51 HB2 0.15 -0.02 0.19 -0.04 2.09 2.36 1x4tA16 GLU 51 HB3 0.23 0.08 -0.00 -0.04 1.99 2.26 1x4tA16 GLU 51 HG2 0.08 0.05 0.05 -0.04 2.34 2.48 1x4tA16 GLU 51 HG3 0.06 -0.02 0.10 -0.04 2.34 2.44 1x4tA16 PHE 52 H 0.39 0.11 -0.15 -0.55 8.34 8.14 1x4tA16 PHE 52 HA 0.00 0.08 0.36 -0.75 4.62 4.31 1x4tA16 PHE 52 HB2 0.00 -0.02 0.04 -0.04 3.15 3.13 1x4tA16 PHE 52 HB3 0.00 0.07 -0.03 -0.04 3.06 3.07 1x4tA16 PHE 52 HD2 0.00 -0.08 0.00 -0.04 7.28 7.17 1x4tA16 PHE 52 HE2 0.00 0.02 0.00 -0.04 7.38 7.37 1x4tA16 PHE 52 HZ 0.00 0.03 0.00 -0.04 7.32 7.31 1x4tA16 ARG 53 H 0.15 0.08 -0.46 -0.55 8.46 7.68 1x4tA16 ARG 53 HA 0.07 0.07 0.42 -0.75 4.34 4.15 1x4tA16 ARG 53 HB2 0.05 0.05 -0.19 -0.04 1.90 1.77 1x4tA16 ARG 53 HB3 0.04 -0.02 -0.11 -0.04 1.80 1.67 1x4tA16 ARG 53 HG2 0.06 -0.06 -0.04 -0.04 1.67 1.58 1x4tA16 ARG 53 HG3 0.03 0.17 -0.03 -0.04 1.67 1.80 1x4tA16 ARG 53 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 1x4tA16 ARG 53 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.20 1x4tA16 ILE 54 H 0.06 0.64 0.02 -0.55 8.25 8.42 1x4tA16 ILE 54 HA 0.03 0.02 0.35 -0.75 4.18 3.82 1x4tA16 ILE 54 HB 0.04 0.06 0.10 -0.04 1.89 2.05 1x4tA16 ILE 54 HG12 0.02 0.09 0.02 -0.04 1.49 1.58 1x4tA16 ILE 54 HG13 0.02 0.02 0.06 -0.04 1.21 1.27 1x4tA16 ILE 54 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.85 1x4tA16 ILE 54 HD13 0.03 -0.01 -0.22 -0.04 0.88 0.64 1x4tA16 ARG 55 H 0.04 0.62 -0.24 -0.55 8.46 8.32 1x4tA16 ARG 55 HA 0.00 0.01 0.39 -0.75 4.34 3.98 1x4tA16 ARG 55 HB2 -0.03 0.09 0.12 -0.04 1.90 2.04 1x4tA16 ARG 55 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.68 1x4tA16 ARG 55 HG2 0.03 0.15 0.06 -0.04 1.67 1.86 1x4tA16 ARG 55 HG3 -0.03 -0.06 -0.05 -0.04 1.67 1.48 1x4tA16 ARG 55 HD2 -0.02 0.00 0.01 -0.04 3.22 3.17 1x4tA16 ARG 55 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 1x4tA16 ASP 56 H 0.02 0.50 -0.10 -0.55 8.40 8.27 1x4tA16 ASP 56 HA -0.01 -0.01 0.39 -0.75 4.63 4.25 1x4tA16 ASP 56 HB2 0.02 0.19 0.23 -0.04 2.71 3.11 1x4tA16 ASP 56 HB3 0.02 0.02 0.09 -0.04 2.70 2.80 1x4tA16 LEU 57 H 0.02 0.61 -0.21 -0.55 8.37 8.25 1x4tA16 LEU 57 HA 0.01 0.02 0.43 -0.75 4.35 4.06 1x4tA16 LEU 57 HB2 0.02 0.08 0.19 -0.04 1.64 1.88 1x4tA16 LEU 57 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 1x4tA16 LEU 57 HG 0.02 0.06 0.01 -0.04 1.64 1.69 1x4tA16 LEU 57 HD13 0.02 -0.04 -0.20 -0.04 0.93 0.66 1x4tA16 LEU 57 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 1x4tA16 ASN 58 H 0.01 0.61 0.10 -0.55 8.53 8.71 1x4tA16 ASN 58 HA 0.01 -0.04 0.36 -0.75 4.76 4.34 1x4tA16 ASN 58 HB2 0.01 0.10 0.15 -0.04 2.88 3.09 1x4tA16 ASN 58 HB3 0.01 -0.05 0.03 -0.04 2.79 2.74 1x4tA16 ASN 58 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.90 1x4tA16 ASN 58 HD22 0.01 -0.05 -0.00 -0.04 7.74 7.66 1x4tA16 ASP 59 H 0.00 0.57 -0.42 -0.55 8.40 8.01 1x4tA16 ASP 59 HA 0.00 -0.04 0.38 -0.75 4.63 4.22 1x4tA16 ASP 59 HB2 -0.01 0.22 0.13 -0.04 2.71 3.01 1x4tA16 ASP 59 HB3 0.00 0.12 0.10 -0.04 2.70 2.88 1x4tA16 GLU 60 H 0.01 0.55 -0.10 -0.55 8.60 8.52 1x4tA16 GLU 60 HA 0.02 0.00 0.52 -0.75 4.29 4.08 1x4tA16 GLU 60 HB2 0.01 0.11 0.19 -0.04 2.09 2.37 1x4tA16 GLU 60 HB3 0.02 -0.09 0.04 -0.04 1.99 1.92 1x4tA16 GLU 60 HG2 0.01 0.14 0.14 -0.04 2.34 2.59 1x4tA16 GLU 60 HG3 0.02 -0.03 0.05 -0.04 2.34 2.33 1x4tA16 ILE 61 H 0.01 0.65 -0.05 -0.55 8.25 8.31 1x4tA16 ILE 61 HA 0.01 -0.02 0.34 -0.75 4.18 3.76 1x4tA16 ILE 61 HB 0.01 0.25 0.21 -0.04 1.89 2.31 1x4tA16 ILE 61 HG12 0.01 0.13 -0.24 -0.04 1.49 1.35 1x4tA16 ILE 61 HG13 0.01 -0.02 -0.07 -0.04 1.21 1.08 1x4tA16 ILE 61 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.74 1x4tA16 ILE 61 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.76 1x4tA16 ASN 62 H 0.01 0.49 -0.17 -0.55 8.53 8.32 1x4tA16 ASN 62 HA 0.00 -0.01 0.43 -0.75 4.76 4.42 1x4tA16 ASN 62 HB2 0.01 0.17 0.14 -0.04 2.88 3.16 1x4tA16 ASN 62 HB3 0.01 -0.04 0.02 -0.04 2.79 2.74 1x4tA16 ASN 62 HD21 0.01 0.24 0.07 -0.04 7.03 7.31 1x4tA16 ASN 62 HD22 0.00 -0.05 0.01 -0.04 7.74 7.66 1x4tA16 LYS 63 H 0.02 0.35 -0.16 -0.55 8.42 8.07 1x4tA16 LYS 63 HA 0.02 -0.03 0.42 -0.75 4.32 3.99 1x4tA16 LYS 63 HB2 0.03 0.13 0.23 -0.04 1.87 2.22 1x4tA16 LYS 63 HB3 0.05 -0.06 0.08 -0.04 1.79 1.81 1x4tA16 LYS 63 HG2 0.02 0.24 0.20 -0.04 1.46 1.89 1x4tA16 LYS 63 HG3 0.04 -0.04 0.05 -0.04 1.46 1.47 1x4tA16 LYS 63 HD2 0.06 -0.03 0.05 -0.04 1.69 1.74 1x4tA16 LYS 63 HD3 0.04 -0.05 0.03 -0.04 1.68 1.65 1x4tA16 LYS 63 HE2 0.03 0.05 0.03 -0.04 2.99 3.05 1x4tA16 LYS 63 HE3 0.04 -0.01 0.01 -0.04 2.99 2.98 1x4tA16 LEU 64 H 0.01 0.75 -0.18 -0.55 8.37 8.41 1x4tA16 LEU 64 HA 0.02 0.02 0.51 -0.75 4.35 4.15 1x4tA16 LEU 64 HB2 0.01 0.16 0.13 -0.04 1.64 1.91 1x4tA16 LEU 64 HB3 0.01 -0.06 -0.01 -0.04 1.64 1.53 1x4tA16 LEU 64 HG 0.02 0.01 -0.05 -0.04 1.64 1.59 1x4tA16 LEU 64 HD13 0.01 -0.02 -0.24 -0.04 0.93 0.64 1x4tA16 LEU 64 HD23 0.02 0.00 0.04 -0.04 0.89 0.91 1x4tA16 LEU 65 H -0.00 0.66 0.02 -0.55 8.37 8.50 1x4tA16 LEU 65 HA -0.02 -0.02 0.44 -0.75 4.35 4.00 1x4tA16 LEU 65 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.69 1x4tA16 LEU 65 HB3 -0.01 0.11 0.25 -0.04 1.64 1.95 1x4tA16 LEU 65 HG -0.03 -0.01 -0.32 -0.04 1.64 1.23 1x4tA16 LEU 65 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 1x4tA16 LEU 65 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 1x4tA16 ARG 66 H -0.04 0.76 0.00 -0.55 8.46 8.63 1x4tA16 ARG 66 HA -0.16 -0.01 0.36 -0.75 4.34 3.77 1x4tA16 ARG 66 HB2 -0.01 0.15 0.16 -0.04 1.90 2.15 1x4tA16 ARG 66 HB3 0.05 -0.04 -0.01 -0.04 1.80 1.76 1x4tA16 ARG 66 HG2 0.01 -0.06 0.05 -0.04 1.67 1.63 1x4tA16 ARG 66 HG3 -0.00 0.16 0.07 -0.04 1.67 1.85 1x4tA16 ARG 66 HD2 0.04 0.02 -0.01 -0.04 3.22 3.22 1x4tA16 ARG 66 HD3 0.07 -0.03 -0.00 -0.04 3.22 3.21 1x4tA16 GLU 67 H -0.07 0.42 -0.28 -0.55 8.60 8.13 1x4tA16 GLU 67 HA -0.05 -0.01 0.38 -0.75 4.29 3.86 1x4tA16 GLU 67 HB2 0.03 0.17 0.20 -0.04 2.09 2.45 1x4tA16 GLU 67 HB3 0.13 0.06 0.09 -0.04 1.99 2.23 1x4tA16 GLU 67 HG2 0.17 0.03 0.04 -0.04 2.34 2.54 1x4tA16 GLU 67 HG3 0.60 -0.08 -0.02 -0.04 2.34 2.80 1x4tA16 LYS 68 H -0.02 0.47 -0.26 -0.55 8.42 8.06 1x4tA16 LYS 68 HA 0.21 -0.07 0.51 -0.75 4.32 4.21 1x4tA16 LYS 68 HB2 0.02 0.11 0.20 -0.04 1.87 2.16 1x4tA16 LYS 68 HB3 -0.00 0.09 0.17 -0.04 1.79 2.00 1x4tA16 LYS 68 HG2 0.06 -0.12 -0.00 -0.04 1.46 1.36 1x4tA16 LYS 68 HG3 0.04 -0.01 0.10 -0.04 1.46 1.55 1x4tA16 LYS 68 HD2 0.01 0.05 0.00 -0.04 1.69 1.70 1x4tA16 LYS 68 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1x4tA16 LYS 68 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.86 1x4tA16 LYS 68 HE3 -0.00 0.08 -0.02 -0.04 2.99 3.00 1x4tA16 GLY 69 H -0.15 0.57 0.01 -0.55 8.43 8.30 1x4tA16 GLY 69 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 1x4tA16 GLY 69 HA3 -0.13 0.09 0.32 -0.51 4.01 3.78 1x4tA16 HIS 70 H -0.43 0.37 -0.69 -0.55 8.41 7.12 1x4tA16 HIS 70 HA -0.10 0.08 0.67 -0.75 4.63 4.53 1x4tA16 HIS 70 HB2 -0.40 0.11 0.12 -0.04 3.26 3.05 1x4tA16 HIS 70 HB3 -0.28 -0.11 0.11 -0.04 3.20 2.87 1x4tA16 HIS 70 HD2 -0.22 -0.03 -0.01 -0.04 6.97 6.66 1x4tA16 HIS 70 HE1 -0.05 -0.05 -0.04 -0.04 7.75 7.57 1x4tA16 TRP 71 H 0.13 0.50 0.17 -0.55 7.97 8.24 1x4tA16 TRP 71 HA 0.08 0.07 0.59 -0.75 4.62 4.60 1x4tA16 TRP 71 HB2 0.02 0.01 0.31 -0.04 3.23 3.54 1x4tA16 TRP 71 HB3 0.08 0.02 0.07 -0.04 3.23 3.36 1x4tA16 TRP 71 HD1 -0.02 0.05 -0.22 -0.04 7.22 6.99 1x4tA16 TRP 71 HE1 -0.08 0.05 -0.09 -0.04 10.20 10.04 1x4tA16 TRP 71 HE3 0.14 -0.01 0.08 -0.04 7.59 7.76 1x4tA16 TRP 71 HZ2 -0.28 0.05 -0.22 -0.04 7.44 6.96 1x4tA16 TRP 71 HZ3 0.22 -0.00 -0.03 -0.04 7.13 7.28 1x4tA16 TRP 71 HH2 -0.14 -0.03 -0.09 -0.04 7.19 6.90 1x4tA16 GLU 72 H 0.28 0.43 0.22 -0.55 8.60 8.98 1x4tA16 GLU 72 HA 0.29 0.05 0.35 -0.75 4.29 4.23 1x4tA16 GLU 72 HB2 0.13 0.17 -0.04 -0.04 2.09 2.31 1x4tA16 GLU 72 HB3 0.21 -0.20 -0.12 -0.04 1.99 1.85 1x4tA16 GLU 72 HG2 0.11 -0.02 0.04 -0.04 2.34 2.42 1x4tA16 GLU 72 HG3 0.09 -0.00 0.07 -0.04 2.34 2.45 1x4tA16 VAL 73 H 0.13 0.23 -0.89 -0.55 8.24 7.15 1x4tA16 VAL 73 HA 0.07 -0.06 0.73 -0.75 4.13 4.12 1x4tA16 VAL 73 HB 0.06 0.19 0.16 -0.04 2.12 2.49 1x4tA16 VAL 73 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.86 1x4tA16 VAL 73 HG23 0.05 -0.05 0.02 -0.04 0.95 0.94 1x4tA16 ARG 74 H 0.07 0.52 -0.01 -0.55 8.46 8.49 1x4tA16 ARG 74 HA 0.01 -0.03 0.42 -0.75 4.34 3.98 1x4tA16 ARG 74 HB2 -0.11 0.01 0.24 -0.04 1.90 2.00 1x4tA16 ARG 74 HB3 -0.00 -0.00 0.31 -0.04 1.80 2.07 1x4tA16 ARG 74 HG2 -0.18 0.03 -0.01 -0.04 1.67 1.48 1x4tA16 ARG 74 HG3 0.04 -0.03 -0.10 -0.04 1.67 1.55 1x4tA16 ARG 74 HD2 -0.01 -0.08 0.10 -0.04 3.22 3.19 1x4tA16 ARG 74 HD3 -0.08 -0.09 -0.05 -0.04 3.22 2.95 1x4tA16 ILE 75 H 0.16 0.42 -0.64 -0.55 8.25 7.64 1x4tA16 ILE 75 HA 0.15 0.05 0.48 -0.75 4.18 4.10 1x4tA16 ILE 75 HB 0.19 0.18 0.03 -0.04 1.89 2.24 1x4tA16 ILE 75 HG12 0.26 -0.16 -0.27 -0.04 1.49 1.28 1x4tA16 ILE 75 HG13 0.33 0.15 -0.11 -0.04 1.21 1.54 1x4tA16 ILE 75 HG23 0.14 -0.04 -0.03 -0.04 0.93 0.95 1x4tA16 ILE 75 HD13 0.29 -0.04 -0.32 -0.04 0.88 0.77 1x4tA16 LYS 76 H 0.07 0.37 -0.16 -0.55 8.42 8.15 1x4tA16 LYS 76 HA 0.01 0.21 0.37 -0.75 4.32 4.16 1x4tA16 LYS 76 HB2 -0.01 -0.06 0.02 -0.04 1.87 1.78 1x4tA16 LYS 76 HB3 0.02 0.09 0.22 -0.04 1.79 2.08 1x4tA16 LYS 76 HG2 -0.00 0.02 -0.26 -0.04 1.46 1.18 1x4tA16 LYS 76 HG3 -0.02 0.03 -0.03 -0.04 1.46 1.40 1x4tA16 LYS 76 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 1x4tA16 LYS 76 HD3 -0.00 -0.13 0.05 -0.04 1.68 1.55 1x4tA16 LYS 76 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1x4tA16 LYS 76 HE3 0.01 0.06 -0.06 -0.04 2.99 2.95 1x4tA16 GLU 77 H 0.03 0.43 -0.03 -0.55 8.60 8.48 1x4tA16 GLU 77 HA 0.01 0.05 0.36 -0.75 4.29 3.96 1x4tA16 GLU 77 HB2 0.01 0.10 0.02 -0.04 2.09 2.18 1x4tA16 GLU 77 HB3 0.00 -0.02 0.08 -0.04 1.99 2.02 1x4tA16 GLU 77 HG2 0.01 -0.03 0.01 -0.04 2.34 2.28 1x4tA16 GLU 77 HG3 0.01 0.17 -0.02 -0.04 2.34 2.47 1x4tA16 LEU 78 H 0.04 0.08 -0.86 -0.55 8.37 7.08 1x4tA16 LEU 78 HA 0.03 0.12 0.63 -0.75 4.35 4.37 1x4tA16 LEU 78 HB2 0.06 0.08 0.07 -0.04 1.64 1.81 1x4tA16 LEU 78 HB3 0.05 -0.10 0.01 -0.04 1.64 1.56 1x4tA16 LEU 78 HG 0.05 0.20 0.02 -0.04 1.64 1.87 1x4tA16 LEU 78 HD13 0.11 -0.02 -0.11 -0.04 0.93 0.87 1x4tA16 LEU 78 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 1x4tA16 GLY 79 H 0.02 0.16 -0.19 -0.55 8.43 7.88 1x4tA16 GLY 79 HA2 0.01 0.04 0.29 -0.51 4.01 3.83 1x4tA16 GLY 79 HA3 0.01 0.14 0.93 -0.51 4.01 4.58 1x4tA16 GLY 80 H 0.03 0.22 0.27 -0.55 8.43 8.40 1x4tA16 GLY 80 HA2 0.01 0.14 0.83 -0.51 4.01 4.48 1x4tA16 GLY 80 HA3 0.03 0.01 0.36 -0.51 4.01 3.90 1x4tA16 PRO 81 HA -0.15 0.07 0.43 -0.51 4.44 4.28 1x4tA16 PRO 81 HB2 -0.77 0.01 -0.10 -0.04 2.28 1.39 1x4tA16 PRO 81 HB3 -0.17 0.04 0.07 -0.04 2.02 1.93 1x4tA16 PRO 81 HG2 0.12 -0.01 0.04 -0.04 2.03 2.14 1x4tA16 PRO 81 HG3 0.10 0.04 0.05 -0.04 2.03 2.17 1x4tA16 PRO 81 HD2 0.05 0.09 0.17 -0.04 3.68 3.96 1x4tA16 PRO 81 HD3 0.01 0.14 0.16 -0.04 3.65 3.91 1x4tA16 ASP 82 H -0.24 0.18 0.13 -0.55 8.40 7.93 1x4tA16 ASP 82 HA -0.07 0.21 1.01 -0.75 4.63 5.02 1x4tA16 ASP 82 HB2 -0.05 -0.13 0.09 -0.04 2.71 2.58 1x4tA16 ASP 82 HB3 -0.04 0.07 0.09 -0.04 2.70 2.78 1x4tA16 TYR 83 H 0.05 0.43 0.19 -0.55 8.29 8.41 1x4tA16 TYR 83 HA 0.02 0.21 0.78 -0.75 4.56 4.82 1x4tA16 TYR 83 HB2 0.04 -0.05 0.10 -0.04 3.06 3.11 1x4tA16 TYR 83 HB3 0.03 0.02 0.05 -0.04 2.98 3.04 1x4tA16 TYR 83 HD2 0.03 0.05 -0.01 -0.04 7.15 7.18 1x4tA16 TYR 83 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 1x4tA16 GLY 84 H 0.12 0.09 -0.10 -0.55 8.43 7.99 1x4tA16 GLY 84 HA2 0.08 0.16 0.48 -0.51 4.01 4.22 1x4tA16 GLY 84 HA3 0.07 0.01 0.15 -0.51 4.01 3.73 1x4tA16 LYS 85 H 0.03 -0.04 -0.14 -0.55 8.42 7.72 1x4tA16 LYS 85 HA 0.02 0.05 0.30 -0.75 4.32 3.93 1x4tA16 LYS 85 HB2 0.00 -0.04 0.08 -0.04 1.87 1.88 1x4tA16 LYS 85 HB3 -0.01 0.00 0.01 -0.04 1.79 1.75 1x4tA16 LYS 85 HG2 0.00 0.02 -0.15 -0.04 1.46 1.29 1x4tA16 LYS 85 HG3 0.00 -0.01 0.01 -0.04 1.46 1.43 1x4tA16 LYS 85 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.63 1x4tA16 LYS 85 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1x4tA16 LYS 85 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1x4tA16 LYS 85 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1x4tA16 VAL 86 H 0.01 0.06 -0.36 -0.55 8.24 7.40 1x4tA16 VAL 86 HA 0.01 0.07 0.59 -0.75 4.13 4.05 1x4tA16 VAL 86 HB 0.01 0.04 -0.07 -0.04 2.12 2.06 1x4tA16 VAL 86 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 1x4tA16 VAL 86 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.90 1x4tA16 SER 87 H 0.02 0.11 0.05 -0.55 8.46 8.09 1x4tA16 SER 87 HA 0.03 0.22 0.94 -0.75 4.49 4.93 1x4tA16 SER 87 HB2 0.02 -0.07 0.18 -0.04 3.95 4.03 1x4tA16 SER 87 HB3 0.02 -0.04 0.05 -0.04 3.93 3.92 1x4tA16 GLY 88 H 0.03 0.23 0.03 -0.55 8.43 8.18 1x4tA16 GLY 88 HA2 0.02 0.05 0.31 -0.51 4.01 3.89 1x4tA16 GLY 88 HA3 0.02 0.11 0.62 -0.51 4.01 4.24 1x4tA16 PRO 89 HA 0.01 0.11 0.38 -0.51 4.44 4.43 1x4tA16 PRO 89 HB2 0.01 0.06 -0.03 -0.04 2.28 2.28 1x4tA16 PRO 89 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1x4tA16 PRO 89 HG2 0.01 -0.06 0.04 -0.04 2.03 1.98 1x4tA16 PRO 89 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1x4tA16 PRO 89 HD2 0.01 0.14 0.29 -0.04 3.68 4.09 1x4tA16 PRO 89 HD3 0.01 0.13 0.19 -0.04 3.65 3.93 1x4tA16 SER 90 H 0.01 0.14 -0.56 -0.55 8.46 7.50 1x4tA16 SER 90 HA 0.01 -0.00 0.22 -0.75 4.49 3.96 1x4tA16 SER 90 HB2 0.01 0.02 -0.35 -0.04 3.95 3.58 1x4tA16 SER 90 HB3 0.01 0.17 0.25 -0.04 3.93 4.31 1x4tA16 SER 91 H 0.01 0.04 -0.03 -0.55 8.46 7.93 1x4tA16 SER 91 HA 0.00 0.17 0.45 -0.75 4.49 4.36 1x4tA16 SER 91 HB2 0.01 -0.04 0.08 -0.04 3.95 3.95 1x4tA16 SER 91 HB3 0.00 0.04 -0.02 -0.04 3.93 3.92 1x4tA16 GLY 92 H 0.01 -0.03 -0.12 -0.55 8.43 7.73 1x4tA16 GLY 92 HA2 0.00 0.08 0.05 -0.51 4.01 3.64 1x4tA16 GLY 92 HA3 0.00 0.26 0.62 -0.51 4.01 4.38