============================================================================= 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 11.807 8.486 -2.561 -99.200 -91.000 TRP 29 1.040 13.016 -3.363 1.665 -99.200 -91.000 TRP6 29 1.020 12.237 -2.544 3.736 -99.200 -91.000 PHE 52 1.000 -11.689 19.222 -0.017 -99.200 -91.000 HIS 70 0.900 10.028 2.283 -10.041 -99.200 -91.000 TRP 71 1.040 10.634 -1.705 -4.102 -99.200 -91.000 TRP6 71 1.020 12.824 -2.045 -3.292 -99.200 -91.000 TYR 83 0.840 7.217 -11.875 -7.174 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4tA19 GLY 1 HA2 0.01 -0.02 0.18 -0.51 4.01 3.66 1x4tA19 GLY 1 HA3 0.01 -0.06 0.17 -0.51 4.01 3.62 1x4tA19 SER 2 H 0.01 0.18 0.02 -0.55 8.46 8.12 1x4tA19 SER 2 HA 0.01 0.16 0.98 -0.75 4.49 4.88 1x4tA19 SER 2 HB2 0.01 0.03 -0.05 -0.04 3.95 3.90 1x4tA19 SER 2 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 1x4tA19 SER 3 H 0.00 0.19 0.10 -0.55 8.46 8.21 1x4tA19 SER 3 HA 0.00 0.06 0.32 -0.75 4.49 4.12 1x4tA19 SER 3 HB2 0.00 0.00 0.03 -0.04 3.95 3.94 1x4tA19 SER 3 HB3 0.00 0.02 0.12 -0.04 3.93 4.04 1x4tA19 GLY 4 H 0.01 0.10 -0.31 -0.55 8.43 7.68 1x4tA19 GLY 4 HA2 0.01 0.11 0.29 -0.51 4.01 3.91 1x4tA19 GLY 4 HA3 0.01 0.06 0.38 -0.51 4.01 3.95 1x4tA19 SER 5 H 0.01 0.24 0.09 -0.55 8.46 8.25 1x4tA19 SER 5 HA 0.01 0.10 0.66 -0.75 4.49 4.50 1x4tA19 SER 5 HB2 0.01 0.09 -0.16 -0.04 3.95 3.84 1x4tA19 SER 5 HB3 0.01 -0.02 -0.03 -0.04 3.93 3.85 1x4tA19 SER 6 H 0.01 0.16 0.07 -0.55 8.46 8.15 1x4tA19 SER 6 HA 0.01 0.03 0.52 -0.75 4.49 4.30 1x4tA19 SER 6 HB2 0.01 0.07 0.10 -0.04 3.95 4.09 1x4tA19 SER 6 HB3 0.01 -0.02 0.12 -0.04 3.93 3.99 1x4tA19 GLY 7 H 0.01 0.18 0.29 -0.55 8.43 8.36 1x4tA19 GLY 7 HA2 0.02 0.06 0.30 -0.51 4.01 3.88 1x4tA19 GLY 7 HA3 0.01 0.02 0.30 -0.51 4.01 3.83 1x4tA19 LYS 8 H 0.03 0.15 0.04 -0.55 8.42 8.08 1x4tA19 LYS 8 HA 0.02 0.16 0.90 -0.75 4.32 4.65 1x4tA19 LYS 8 HB2 0.05 -0.06 0.14 -0.04 1.87 1.96 1x4tA19 LYS 8 HB3 0.05 0.31 0.11 -0.04 1.79 2.22 1x4tA19 LYS 8 HG2 0.04 -0.02 0.04 -0.04 1.46 1.48 1x4tA19 LYS 8 HG3 0.03 0.00 0.05 -0.04 1.46 1.50 1x4tA19 LYS 8 HD2 0.02 0.13 -0.59 -0.04 1.69 1.21 1x4tA19 LYS 8 HD3 0.03 -0.05 -0.08 -0.04 1.68 1.54 1x4tA19 LYS 8 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1x4tA19 LYS 8 HE3 0.02 0.06 -0.03 -0.04 2.99 3.00 1x4tA19 VAL 9 H 0.01 0.25 0.01 -0.55 8.24 7.96 1x4tA19 VAL 9 HA 0.00 0.02 0.27 -0.75 4.13 3.67 1x4tA19 VAL 9 HB 0.00 0.01 0.10 -0.04 2.12 2.19 1x4tA19 VAL 9 HG13 0.01 -0.03 -0.00 -0.04 0.97 0.91 1x4tA19 VAL 9 HG23 -0.00 0.00 -0.03 -0.04 0.95 0.88 1x4tA19 LYS 10 H 0.02 0.02 -0.46 -0.55 8.42 7.44 1x4tA19 LYS 10 HA 0.02 0.20 0.95 -0.75 4.32 4.73 1x4tA19 LYS 10 HB2 0.03 -0.05 -0.01 -0.04 1.87 1.80 1x4tA19 LYS 10 HB3 0.04 0.02 -0.02 -0.04 1.79 1.79 1x4tA19 LYS 10 HG2 0.01 0.07 -0.05 -0.04 1.46 1.45 1x4tA19 LYS 10 HG3 0.01 -0.10 -0.35 -0.04 1.46 0.99 1x4tA19 LYS 10 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.60 1x4tA19 LYS 10 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 1x4tA19 LYS 10 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 1x4tA19 LYS 10 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1x4tA19 GLU 11 H 0.09 0.25 0.17 -0.55 8.60 8.57 1x4tA19 GLU 11 HA 0.12 0.09 0.66 -0.75 4.29 4.42 1x4tA19 GLU 11 HB2 0.14 0.10 -0.15 -0.04 2.09 2.14 1x4tA19 GLU 11 HB3 0.22 -0.02 -0.07 -0.04 1.99 2.08 1x4tA19 GLU 11 HG2 0.47 0.16 -0.19 -0.04 2.34 2.73 1x4tA19 GLU 11 HG3 0.18 -0.06 0.11 -0.04 2.34 2.52 1x4tA19 ARG 12 H 0.13 0.15 0.13 -0.55 8.46 8.32 1x4tA19 ARG 12 HA 0.20 0.17 0.92 -0.75 4.34 4.88 1x4tA19 ARG 12 HB2 0.05 -0.03 -0.02 -0.04 1.90 1.86 1x4tA19 ARG 12 HB3 -0.00 0.02 -0.01 -0.04 1.80 1.77 1x4tA19 ARG 12 HG2 -0.04 -0.04 0.12 -0.04 1.67 1.67 1x4tA19 ARG 12 HG3 0.04 -0.02 0.04 -0.04 1.67 1.69 1x4tA19 ARG 12 HD2 -0.02 0.08 -0.06 -0.04 3.22 3.17 1x4tA19 ARG 12 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.18 1x4tA19 ARG 13 H -0.19 0.09 0.14 -0.55 8.46 7.95 1x4tA19 ARG 13 HA -2.63 0.06 0.42 -0.75 4.34 1.44 1x4tA19 ARG 13 HB2 -0.51 -0.03 0.12 -0.04 1.90 1.44 1x4tA19 ARG 13 HB3 -0.25 -0.02 0.14 -0.04 1.80 1.62 1x4tA19 ARG 13 HG2 -0.23 0.28 -0.25 -0.04 1.67 1.43 1x4tA19 ARG 13 HG3 -0.80 -0.08 0.00 -0.04 1.67 0.75 1x4tA19 ARG 13 HD2 0.15 -0.03 -0.06 -0.04 3.22 3.24 1x4tA19 ARG 13 HD3 -0.06 0.00 0.01 -0.04 3.22 3.14 1x4tA19 PRO 14 HA -0.07 0.11 0.35 -0.51 4.44 4.32 1x4tA19 PRO 14 HB2 0.04 -0.21 0.12 -0.04 2.28 2.19 1x4tA19 PRO 14 HB3 -0.03 0.07 0.09 -0.04 2.02 2.11 1x4tA19 PRO 14 HG2 0.30 0.02 -0.16 -0.04 2.03 2.14 1x4tA19 PRO 14 HG3 0.04 0.04 -0.02 -0.04 2.03 2.06 1x4tA19 PRO 14 HD2 -1.35 0.06 0.13 -0.04 3.68 2.48 1x4tA19 PRO 14 HD3 -0.99 0.20 0.17 -0.04 3.65 2.99 1x4tA19 PHE 15 H 0.12 -0.02 0.16 -0.55 8.34 8.04 1x4tA19 PHE 15 HA -0.00 0.28 0.90 -0.75 4.62 5.05 1x4tA19 PHE 15 HB2 -0.03 0.03 -0.03 -0.04 3.15 3.08 1x4tA19 PHE 15 HB3 -0.04 -0.04 0.02 -0.04 3.06 2.96 1x4tA19 PHE 15 HD2 -0.02 0.03 -0.04 -0.04 7.28 7.20 1x4tA19 PHE 15 HE2 -0.01 0.00 0.00 -0.04 7.38 7.33 1x4tA19 PHE 15 HZ -0.00 0.00 0.01 -0.04 7.32 7.28 1x4tA19 LEU 16 H 0.05 -0.03 0.15 -0.55 8.37 8.00 1x4tA19 LEU 16 HA -0.20 0.25 0.96 -0.75 4.35 4.60 1x4tA19 LEU 16 HB2 -0.02 -0.02 0.19 -0.04 1.64 1.75 1x4tA19 LEU 16 HB3 -0.10 -0.08 0.08 -0.04 1.64 1.50 1x4tA19 LEU 16 HG 0.11 -0.03 -0.09 -0.04 1.64 1.59 1x4tA19 LEU 16 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 1x4tA19 LEU 16 HD23 -0.05 0.05 -0.02 -0.04 0.89 0.84 1x4tA19 ALA 17 H -0.44 0.27 0.12 -0.55 8.40 7.81 1x4tA19 ALA 17 HA -1.20 0.10 0.32 -0.75 4.34 2.81 1x4tA19 ALA 17 HB3 -0.75 0.04 0.01 -0.04 1.41 0.67 1x4tA19 SER 18 H -0.21 -0.02 -0.33 -0.55 8.46 7.35 1x4tA19 SER 18 HA -0.08 0.19 0.38 -0.75 4.49 4.23 1x4tA19 SER 18 HB2 -0.06 0.08 -0.03 -0.04 3.95 3.91 1x4tA19 SER 18 HB3 -0.11 0.01 0.04 -0.04 3.93 3.83 1x4tA19 GLU 19 H -0.06 0.00 -0.20 -0.55 8.60 7.79 1x4tA19 GLU 19 HA 0.01 0.06 0.31 -0.75 4.29 3.92 1x4tA19 GLU 19 HB2 0.01 0.09 0.14 -0.04 2.09 2.29 1x4tA19 GLU 19 HB3 0.03 0.02 0.03 -0.04 1.99 2.03 1x4tA19 GLU 19 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.31 1x4tA19 GLU 19 HG3 0.01 -0.06 0.08 -0.04 2.34 2.33 1x4tA19 CYS 20 H 0.03 0.16 -0.84 -0.55 8.50 7.30 1x4tA19 CYS 20 HA 0.18 0.09 0.66 -0.75 4.58 4.75 1x4tA19 CYS 20 HB2 0.41 -0.02 0.01 -0.04 2.97 3.34 1x4tA19 CYS 20 HB3 0.50 0.09 0.19 -0.04 2.97 3.72 1x4tA19 THR 21 H 0.09 0.35 -0.05 -0.55 8.28 8.13 1x4tA19 THR 21 HA 0.08 0.17 0.49 -0.75 4.39 4.37 1x4tA19 THR 21 HB 0.04 0.09 0.07 -0.04 4.32 4.48 1x4tA19 THR 21 HG23 0.05 -0.01 0.03 -0.04 1.22 1.25 1x4tA19 GLU 22 H 0.18 0.38 -0.92 -0.55 8.60 7.69 1x4tA19 GLU 22 HA 0.09 0.22 0.95 -0.75 4.29 4.79 1x4tA19 GLU 22 HB2 0.16 -0.01 -0.03 -0.04 2.09 2.17 1x4tA19 GLU 22 HB3 0.10 -0.15 -0.08 -0.04 1.99 1.82 1x4tA19 GLU 22 HG2 0.06 0.01 -0.01 -0.04 2.34 2.37 1x4tA19 GLU 22 HG3 0.08 0.13 -0.23 -0.04 2.34 2.28 1x4tA19 LEU 23 H 0.07 0.26 0.11 -0.55 8.37 8.26 1x4tA19 LEU 23 HA 0.11 0.12 0.45 -0.75 4.35 4.27 1x4tA19 LEU 23 HB2 0.06 0.09 -0.00 -0.04 1.64 1.74 1x4tA19 LEU 23 HB3 0.04 0.02 0.14 -0.04 1.64 1.80 1x4tA19 LEU 23 HG 0.04 -0.07 -0.38 -0.04 1.64 1.18 1x4tA19 LEU 23 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.93 1x4tA19 LEU 23 HD23 0.02 0.03 -0.11 -0.04 0.89 0.79 1x4tA19 PRO 24 HA -0.00 0.11 0.40 -0.51 4.44 4.43 1x4tA19 PRO 24 HB2 -0.03 0.06 0.01 -0.04 2.28 2.27 1x4tA19 PRO 24 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 1x4tA19 PRO 24 HG2 0.02 0.04 -0.07 -0.04 2.03 1.98 1x4tA19 PRO 24 HG3 0.01 0.10 0.04 -0.04 2.03 2.14 1x4tA19 PRO 24 HD2 0.05 -0.08 0.09 -0.04 3.68 3.69 1x4tA19 PRO 24 HD3 0.03 0.21 0.14 -0.04 3.65 3.99 1x4tA19 LYS 25 H 0.07 0.16 -0.96 -0.55 8.42 7.13 1x4tA19 LYS 25 HA -0.17 0.16 0.67 -0.75 4.32 4.23 1x4tA19 LYS 25 HB2 0.21 0.14 0.05 -0.04 1.87 2.23 1x4tA19 LYS 25 HB3 0.37 0.01 -0.05 -0.04 1.79 2.08 1x4tA19 LYS 25 HG2 0.06 -0.06 -0.17 -0.04 1.46 1.25 1x4tA19 LYS 25 HG3 0.16 0.02 -0.06 -0.04 1.46 1.54 1x4tA19 LYS 25 HD2 0.23 0.00 -0.03 -0.04 1.69 1.85 1x4tA19 LYS 25 HD3 -0.06 0.03 -0.07 -0.04 1.68 1.53 1x4tA19 LYS 25 HE2 0.07 0.02 -0.06 -0.04 2.99 2.98 1x4tA19 LYS 25 HE3 0.08 -0.00 -0.06 -0.04 2.99 2.96 1x4tA19 ALA 26 H 0.18 0.50 0.04 -0.55 8.40 8.58 1x4tA19 ALA 26 HA -0.06 0.05 0.47 -0.75 4.34 4.05 1x4tA19 ALA 26 HB3 0.52 0.06 0.10 -0.04 1.41 2.05 1x4tA19 GLU 27 H 0.02 0.30 -0.32 -0.55 8.60 8.06 1x4tA19 GLU 27 HA 0.04 0.07 0.46 -0.75 4.29 4.10 1x4tA19 GLU 27 HB2 -0.03 0.05 0.04 -0.04 2.09 2.11 1x4tA19 GLU 27 HB3 0.00 0.00 0.00 -0.04 1.99 1.96 1x4tA19 GLU 27 HG2 0.15 -0.03 0.03 -0.04 2.34 2.45 1x4tA19 GLU 27 HG3 0.07 0.33 0.11 -0.04 2.34 2.81 1x4tA19 LYS 28 H -0.25 0.25 -0.32 -0.55 8.42 7.55 1x4tA19 LYS 28 HA -0.25 0.07 0.47 -0.75 4.32 3.87 1x4tA19 LYS 28 HB2 -0.43 -0.01 0.09 -0.04 1.87 1.48 1x4tA19 LYS 28 HB3 -0.37 0.12 0.14 -0.04 1.79 1.64 1x4tA19 LYS 28 HG2 -1.15 0.23 0.11 -0.04 1.46 0.61 1x4tA19 LYS 28 HG3 -1.47 -0.03 -0.41 -0.04 1.46 -0.49 1x4tA19 LYS 28 HD2 -0.51 0.02 0.03 -0.04 1.69 1.19 1x4tA19 LYS 28 HD3 -1.07 -0.02 -0.02 -0.04 1.68 0.53 1x4tA19 LYS 28 HE2 -0.57 0.02 -0.04 -0.04 2.99 2.35 1x4tA19 LYS 28 HE3 -1.01 -0.02 -0.08 -0.04 2.99 1.84 1x4tA19 TRP 29 H -0.41 0.33 -0.32 -0.55 7.97 7.01 1x4tA19 TRP 29 HA -0.34 0.09 0.52 -0.75 4.62 4.12 1x4tA19 TRP 29 HB2 -1.32 0.04 0.12 -0.04 3.23 2.03 1x4tA19 TRP 29 HB3 -1.16 -0.03 0.02 -0.04 3.23 2.02 1x4tA19 TRP 29 HD1 -0.38 -0.09 -0.32 -0.04 7.22 6.40 1x4tA19 TRP 29 HE1 -0.03 -0.05 -0.06 -0.04 10.20 10.02 1x4tA19 TRP 29 HE3 -0.20 -0.02 0.03 -0.04 7.59 7.35 1x4tA19 TRP 29 HZ2 -0.01 -0.00 -0.22 -0.04 7.44 7.17 1x4tA19 TRP 29 HZ3 -0.06 -0.01 -0.04 -0.04 7.13 6.98 1x4tA19 TRP 29 HH2 -0.02 0.10 -0.73 -0.04 7.19 6.49 1x4tA19 ARG 30 H -0.23 0.41 -0.29 -0.55 8.46 7.79 1x4tA19 ARG 30 HA -0.16 0.01 0.46 -0.75 4.34 3.91 1x4tA19 ARG 30 HB2 0.04 0.12 0.15 -0.04 1.90 2.17 1x4tA19 ARG 30 HB3 -0.08 0.09 0.20 -0.04 1.80 1.97 1x4tA19 ARG 30 HG2 -0.07 -0.05 -0.15 -0.04 1.67 1.36 1x4tA19 ARG 30 HG3 0.09 -0.12 0.07 -0.04 1.67 1.67 1x4tA19 ARG 30 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 1x4tA19 ARG 30 HD3 -0.27 0.06 0.01 -0.04 3.22 2.97 1x4tA19 ARG 31 H -0.13 0.47 -0.08 -0.55 8.46 8.17 1x4tA19 ARG 31 HA -0.10 0.00 0.37 -0.75 4.34 3.86 1x4tA19 ARG 31 HB2 -0.09 -0.02 0.06 -0.04 1.90 1.80 1x4tA19 ARG 31 HB3 -0.12 0.08 0.14 -0.04 1.80 1.86 1x4tA19 ARG 31 HG2 -0.14 0.14 0.05 -0.04 1.67 1.68 1x4tA19 ARG 31 HG3 -0.09 -0.02 -0.20 -0.04 1.67 1.32 1x4tA19 ARG 31 HD2 -0.10 -0.04 -0.00 -0.04 3.22 3.04 1x4tA19 ARG 31 HD3 -0.12 0.04 0.03 -0.04 3.22 3.13 1x4tA19 GLN 32 H -0.08 0.27 -0.55 -0.55 8.47 7.55 1x4tA19 GLN 32 HA -0.02 0.02 0.37 -0.75 4.36 3.98 1x4tA19 GLN 32 HB2 0.01 0.21 0.18 -0.04 2.15 2.50 1x4tA19 GLN 32 HB3 0.09 0.09 0.06 -0.04 2.02 2.22 1x4tA19 GLN 32 HG2 0.06 -0.05 0.05 -0.04 2.40 2.42 1x4tA19 GLN 32 HG3 0.03 -0.00 0.06 -0.04 2.39 2.44 1x4tA19 GLN 32 HE21 0.10 -0.01 0.03 -0.04 6.97 7.06 1x4tA19 GLN 32 HE22 0.24 -0.04 0.06 -0.04 7.69 7.90 1x4tA19 ILE 33 H -0.03 0.44 -0.24 -0.55 8.25 7.87 1x4tA19 ILE 33 HA 0.02 0.03 0.50 -0.75 4.18 3.98 1x4tA19 ILE 33 HB 0.01 0.10 0.22 -0.04 1.89 2.18 1x4tA19 ILE 33 HG12 0.07 -0.03 0.06 -0.04 1.49 1.54 1x4tA19 ILE 33 HG13 -0.03 0.15 0.14 -0.04 1.21 1.43 1x4tA19 ILE 33 HG23 0.05 -0.04 -0.05 -0.04 0.93 0.85 1x4tA19 ILE 33 HD13 0.06 -0.02 -0.08 -0.04 0.88 0.79 1x4tA19 ILE 34 H -0.03 0.56 0.02 -0.55 8.25 8.25 1x4tA19 ILE 34 HA -0.01 -0.03 0.36 -0.75 4.18 3.75 1x4tA19 ILE 34 HB -0.05 0.15 0.12 -0.04 1.89 2.07 1x4tA19 ILE 34 HG12 -0.04 -0.03 0.04 -0.04 1.49 1.42 1x4tA19 ILE 34 HG13 -0.04 0.09 0.10 -0.04 1.21 1.31 1x4tA19 ILE 34 HG23 -0.04 -0.02 -0.02 -0.04 0.93 0.81 1x4tA19 ILE 34 HD13 -0.12 -0.01 -0.11 -0.04 0.88 0.59 1x4tA19 GLY 35 H -0.02 0.45 -0.48 -0.55 8.43 7.83 1x4tA19 GLY 35 HA2 -0.01 -0.01 0.45 -0.51 4.01 3.92 1x4tA19 GLY 35 HA3 -0.01 0.09 0.28 -0.51 4.01 3.86 1x4tA19 GLU 36 H 0.00 0.42 -0.18 -0.55 8.60 8.30 1x4tA19 GLU 36 HA 0.01 0.03 0.50 -0.75 4.29 4.08 1x4tA19 GLU 36 HB2 0.02 0.09 0.25 -0.04 2.09 2.41 1x4tA19 GLU 36 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 1x4tA19 GLU 36 HG2 0.02 -0.06 0.04 -0.04 2.34 2.30 1x4tA19 GLU 36 HG3 0.02 0.32 0.15 -0.04 2.34 2.80 1x4tA19 ILE 37 H 0.01 0.60 0.01 -0.55 8.25 8.32 1x4tA19 ILE 37 HA 0.01 0.01 0.35 -0.75 4.18 3.79 1x4tA19 ILE 37 HB 0.00 0.08 0.13 -0.04 1.89 2.06 1x4tA19 ILE 37 HG12 0.01 -0.01 -0.02 -0.04 1.49 1.43 1x4tA19 ILE 37 HG13 0.01 0.10 -0.02 -0.04 1.21 1.26 1x4tA19 ILE 37 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 1x4tA19 ILE 37 HD13 0.01 0.00 -0.15 -0.04 0.88 0.70 1x4tA19 SER 38 H -0.00 0.48 -0.12 -0.55 8.46 8.28 1x4tA19 SER 38 HA -0.00 -0.02 0.40 -0.75 4.49 4.12 1x4tA19 SER 38 HB2 -0.01 0.04 0.13 -0.04 3.95 4.08 1x4tA19 SER 38 HB3 -0.01 0.10 0.16 -0.04 3.93 4.14 1x4tA19 LYS 39 H 0.00 0.47 -0.12 -0.55 8.42 8.22 1x4tA19 LYS 39 HA 0.00 -0.04 0.34 -0.75 4.32 3.87 1x4tA19 LYS 39 HB2 0.01 0.18 0.18 -0.04 1.87 2.20 1x4tA19 LYS 39 HB3 0.01 -0.08 0.06 -0.04 1.79 1.74 1x4tA19 LYS 39 HG2 -0.00 0.02 0.20 -0.04 1.46 1.63 1x4tA19 LYS 39 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 1x4tA19 LYS 39 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 1x4tA19 LYS 39 HD3 0.00 -0.03 0.06 -0.04 1.68 1.67 1x4tA19 LYS 39 HE2 0.00 -0.04 0.07 -0.04 2.99 2.98 1x4tA19 LYS 39 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.98 1x4tA19 LYS 40 H 0.01 0.39 -0.80 -0.55 8.42 7.46 1x4tA19 LYS 40 HA 0.01 0.03 0.66 -0.75 4.32 4.26 1x4tA19 LYS 40 HB2 0.01 0.22 0.18 -0.04 1.87 2.24 1x4tA19 LYS 40 HB3 0.01 -0.12 -0.01 -0.04 1.79 1.64 1x4tA19 LYS 40 HG2 0.01 -0.06 -0.03 -0.04 1.46 1.34 1x4tA19 LYS 40 HG3 0.01 0.26 -0.01 -0.04 1.46 1.68 1x4tA19 LYS 40 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.55 1x4tA19 LYS 40 HD3 0.01 -0.03 0.04 -0.04 1.68 1.67 1x4tA19 LYS 40 HE2 0.02 0.04 -0.08 -0.04 2.99 2.92 1x4tA19 LYS 40 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 1x4tA19 VAL 41 H 0.00 0.59 0.27 -0.55 8.24 8.55 1x4tA19 VAL 41 HA 0.01 -0.03 0.42 -0.75 4.13 3.76 1x4tA19 VAL 41 HB 0.00 0.06 0.23 -0.04 2.12 2.38 1x4tA19 VAL 41 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 1x4tA19 VAL 41 HG23 0.00 0.04 0.00 -0.04 0.95 0.95 1x4tA19 ALA 42 H 0.00 0.63 -0.18 -0.55 8.40 8.30 1x4tA19 ALA 42 HA 0.00 0.02 0.36 -0.75 4.34 3.97 1x4tA19 ALA 42 HB3 0.00 0.04 0.00 -0.04 1.41 1.41 1x4tA19 GLN 43 H 0.01 0.34 -0.23 -0.55 8.47 8.04 1x4tA19 GLN 43 HA 0.01 0.01 0.34 -0.75 4.36 3.96 1x4tA19 GLN 43 HB2 0.01 0.14 0.10 -0.04 2.15 2.35 1x4tA19 GLN 43 HB3 0.01 -0.10 0.06 -0.04 2.02 1.96 1x4tA19 GLN 43 HG2 0.01 -0.07 0.09 -0.04 2.40 2.39 1x4tA19 GLN 43 HG3 0.01 0.30 0.27 -0.04 2.39 2.93 1x4tA19 GLN 43 HE21 0.01 0.10 0.01 -0.04 6.97 7.05 1x4tA19 GLN 43 HE22 0.01 -0.05 0.00 -0.04 7.69 7.61 1x4tA19 ILE 44 H 0.01 0.40 -0.50 -0.55 8.25 7.60 1x4tA19 ILE 44 HA 0.01 -0.04 0.58 -0.75 4.18 3.98 1x4tA19 ILE 44 HB 0.01 0.21 0.23 -0.04 1.89 2.29 1x4tA19 ILE 44 HG12 0.01 0.20 0.00 -0.04 1.49 1.66 1x4tA19 ILE 44 HG13 0.01 -0.05 0.01 -0.04 1.21 1.13 1x4tA19 ILE 44 HG23 0.01 -0.03 -0.03 -0.04 0.93 0.84 1x4tA19 ILE 44 HD13 0.02 -0.04 0.11 -0.04 0.88 0.92 1x4tA19 GLN 45 H 0.01 0.66 0.13 -0.55 8.47 8.72 1x4tA19 GLN 45 HA 0.01 0.00 0.37 -0.75 4.36 3.99 1x4tA19 GLN 45 HB2 0.00 0.09 0.13 -0.04 2.15 2.34 1x4tA19 GLN 45 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 1x4tA19 GLN 45 HG2 0.00 0.05 0.09 -0.04 2.40 2.50 1x4tA19 GLN 45 HG3 0.00 -0.06 -0.04 -0.04 2.39 2.25 1x4tA19 GLN 45 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1x4tA19 GLN 45 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 1x4tA19 ASN 46 H 0.01 0.34 -0.59 -0.55 8.53 7.74 1x4tA19 ASN 46 HA 0.00 0.06 0.41 -0.75 4.76 4.48 1x4tA19 ASN 46 HB2 0.01 0.11 0.02 -0.04 2.88 2.98 1x4tA19 ASN 46 HB3 0.01 -0.05 -0.04 -0.04 2.79 2.66 1x4tA19 ASN 46 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.89 1x4tA19 ASN 46 HD22 0.00 -0.05 -0.12 -0.04 7.74 7.54 1x4tA19 ALA 47 H 0.01 0.37 -0.28 -0.55 8.40 7.95 1x4tA19 ALA 47 HA 0.01 -0.10 0.38 -0.75 4.34 3.87 1x4tA19 ALA 47 HB3 0.01 0.04 0.03 -0.04 1.41 1.44 1x4tA19 GLY 48 H 0.01 0.13 -0.19 -0.55 8.43 7.83 1x4tA19 GLY 48 HA2 0.01 0.11 0.62 -0.51 4.01 4.23 1x4tA19 GLY 48 HA3 0.00 0.13 0.28 -0.51 4.01 3.91 1x4tA19 LEU 49 H 0.01 -0.04 0.07 -0.55 8.37 7.87 1x4tA19 LEU 49 HA 0.01 0.30 0.96 -0.75 4.35 4.86 1x4tA19 LEU 49 HB2 0.02 -0.07 0.02 -0.04 1.64 1.57 1x4tA19 LEU 49 HB3 0.02 0.03 0.07 -0.04 1.64 1.71 1x4tA19 LEU 49 HG 0.01 -0.12 -0.25 -0.04 1.64 1.24 1x4tA19 LEU 49 HD13 0.02 0.06 -0.03 -0.04 0.93 0.93 1x4tA19 LEU 49 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1x4tA19 GLY 50 H 0.02 -0.06 0.02 -0.55 8.43 7.86 1x4tA19 GLY 50 HA2 -0.00 0.07 0.36 -0.51 4.01 3.93 1x4tA19 GLY 50 HA3 0.01 0.28 0.89 -0.51 4.01 4.68 1x4tA19 GLU 51 H 0.02 0.26 0.14 -0.55 8.60 8.47 1x4tA19 GLU 51 HA 0.08 0.09 0.37 -0.75 4.29 4.08 1x4tA19 GLU 51 HB2 0.09 -0.02 0.17 -0.04 2.09 2.28 1x4tA19 GLU 51 HB3 0.23 0.08 -0.01 -0.04 1.99 2.24 1x4tA19 GLU 51 HG2 0.07 0.05 0.06 -0.04 2.34 2.48 1x4tA19 GLU 51 HG3 0.05 -0.02 0.11 -0.04 2.34 2.44 1x4tA19 PHE 52 H 0.29 0.09 -0.25 -0.55 8.34 7.91 1x4tA19 PHE 52 HA 0.00 0.09 0.39 -0.75 4.62 4.35 1x4tA19 PHE 52 HB2 0.00 -0.02 0.05 -0.04 3.15 3.14 1x4tA19 PHE 52 HB3 0.00 0.06 -0.02 -0.04 3.06 3.06 1x4tA19 PHE 52 HD2 0.00 -0.07 -0.04 -0.04 7.28 7.13 1x4tA19 PHE 52 HE2 0.00 0.02 -0.01 -0.04 7.38 7.36 1x4tA19 PHE 52 HZ 0.00 0.03 -0.00 -0.04 7.32 7.31 1x4tA19 ARG 53 H 0.14 0.12 -0.27 -0.55 8.46 7.90 1x4tA19 ARG 53 HA 0.07 0.06 0.42 -0.75 4.34 4.14 1x4tA19 ARG 53 HB2 0.05 -0.00 -0.17 -0.04 1.90 1.74 1x4tA19 ARG 53 HB3 0.04 -0.00 -0.10 -0.04 1.80 1.69 1x4tA19 ARG 53 HG2 0.07 -0.09 -0.02 -0.04 1.67 1.59 1x4tA19 ARG 53 HG3 0.03 0.19 -0.03 -0.04 1.67 1.82 1x4tA19 ARG 53 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 1x4tA19 ARG 53 HD3 0.05 -0.04 -0.01 -0.04 3.22 3.18 1x4tA19 ILE 54 H 0.06 0.62 -0.06 -0.55 8.25 8.32 1x4tA19 ILE 54 HA 0.03 0.03 0.34 -0.75 4.18 3.82 1x4tA19 ILE 54 HB 0.05 0.11 0.08 -0.04 1.89 2.08 1x4tA19 ILE 54 HG12 0.02 0.09 0.03 -0.04 1.49 1.60 1x4tA19 ILE 54 HG13 0.03 0.01 0.06 -0.04 1.21 1.27 1x4tA19 ILE 54 HG23 0.02 0.01 -0.01 -0.04 0.93 0.90 1x4tA19 ILE 54 HD13 0.04 -0.00 -0.33 -0.04 0.88 0.54 1x4tA19 ARG 55 H 0.05 0.42 -0.43 -0.55 8.46 7.95 1x4tA19 ARG 55 HA 0.01 0.04 0.49 -0.75 4.34 4.12 1x4tA19 ARG 55 HB2 -0.02 0.13 0.15 -0.04 1.90 2.12 1x4tA19 ARG 55 HB3 -0.03 -0.03 0.01 -0.04 1.80 1.71 1x4tA19 ARG 55 HG2 0.03 0.09 0.06 -0.04 1.67 1.81 1x4tA19 ARG 55 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.56 1x4tA19 ARG 55 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.16 1x4tA19 ARG 55 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.16 1x4tA19 ASP 56 H 0.02 0.50 -0.02 -0.55 8.40 8.36 1x4tA19 ASP 56 HA -0.00 0.01 0.43 -0.75 4.63 4.32 1x4tA19 ASP 56 HB2 0.03 0.09 0.25 -0.04 2.71 3.04 1x4tA19 ASP 56 HB3 0.02 -0.04 0.02 -0.04 2.70 2.66 1x4tA19 LEU 57 H 0.02 0.54 -0.33 -0.55 8.37 8.05 1x4tA19 LEU 57 HA 0.02 0.07 0.52 -0.75 4.35 4.20 1x4tA19 LEU 57 HB2 0.02 0.09 0.14 -0.04 1.64 1.85 1x4tA19 LEU 57 HB3 0.01 0.02 -0.02 -0.04 1.64 1.61 1x4tA19 LEU 57 HG 0.02 0.00 -0.05 -0.04 1.64 1.57 1x4tA19 LEU 57 HD13 0.02 -0.03 -0.24 -0.04 0.93 0.65 1x4tA19 LEU 57 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 1x4tA19 ASN 58 H 0.01 0.56 0.08 -0.55 8.53 8.64 1x4tA19 ASN 58 HA 0.01 -0.03 0.38 -0.75 4.76 4.37 1x4tA19 ASN 58 HB2 0.01 -0.06 0.12 -0.04 2.88 2.90 1x4tA19 ASN 58 HB3 0.01 0.06 0.18 -0.04 2.79 3.00 1x4tA19 ASN 58 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.98 1x4tA19 ASN 58 HD22 0.00 -0.08 0.03 -0.04 7.74 7.65 1x4tA19 ASP 59 H 0.01 0.30 -0.79 -0.55 8.40 7.37 1x4tA19 ASP 59 HA 0.00 -0.00 0.41 -0.75 4.63 4.29 1x4tA19 ASP 59 HB2 -0.01 0.18 0.11 -0.04 2.71 2.95 1x4tA19 ASP 59 HB3 0.00 0.17 0.08 -0.04 2.70 2.91 1x4tA19 GLU 60 H 0.01 0.47 -0.13 -0.55 8.60 8.40 1x4tA19 GLU 60 HA 0.02 0.04 0.52 -0.75 4.29 4.12 1x4tA19 GLU 60 HB2 0.02 0.10 0.16 -0.04 2.09 2.32 1x4tA19 GLU 60 HB3 0.02 -0.06 0.04 -0.04 1.99 1.95 1x4tA19 GLU 60 HG2 0.01 0.13 0.14 -0.04 2.34 2.59 1x4tA19 GLU 60 HG3 0.02 -0.01 0.08 -0.04 2.34 2.39 1x4tA19 ILE 61 H 0.01 0.45 -0.12 -0.55 8.25 8.04 1x4tA19 ILE 61 HA 0.01 0.01 0.33 -0.75 4.18 3.78 1x4tA19 ILE 61 HB 0.00 0.16 0.19 -0.04 1.89 2.21 1x4tA19 ILE 61 HG12 0.01 0.19 -0.04 -0.04 1.49 1.61 1x4tA19 ILE 61 HG13 0.01 -0.03 -0.04 -0.04 1.21 1.11 1x4tA19 ILE 61 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 1x4tA19 ILE 61 HD13 0.01 -0.05 -0.03 -0.04 0.88 0.77 1x4tA19 ASN 62 H 0.00 0.40 -0.11 -0.55 8.53 8.28 1x4tA19 ASN 62 HA -0.00 -0.02 0.38 -0.75 4.76 4.35 1x4tA19 ASN 62 HB2 0.00 0.14 0.11 -0.04 2.88 3.09 1x4tA19 ASN 62 HB3 -0.00 -0.02 0.01 -0.04 2.79 2.74 1x4tA19 ASN 62 HD21 0.00 0.31 0.15 -0.04 7.03 7.45 1x4tA19 ASN 62 HD22 0.00 -0.05 0.05 -0.04 7.74 7.70 1x4tA19 LYS 63 H 0.01 0.30 -0.26 -0.55 8.42 7.90 1x4tA19 LYS 63 HA 0.00 -0.04 0.38 -0.75 4.32 3.91 1x4tA19 LYS 63 HB2 0.02 0.20 0.20 -0.04 1.87 2.25 1x4tA19 LYS 63 HB3 0.03 -0.06 0.06 -0.04 1.79 1.78 1x4tA19 LYS 63 HG2 0.01 0.06 0.15 -0.04 1.46 1.64 1x4tA19 LYS 63 HG3 0.02 -0.01 0.07 -0.04 1.46 1.51 1x4tA19 LYS 63 HD2 0.04 -0.02 0.04 -0.04 1.69 1.72 1x4tA19 LYS 63 HD3 0.02 -0.05 0.05 -0.04 1.68 1.67 1x4tA19 LYS 63 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 1x4tA19 LYS 63 HE3 0.02 0.01 0.03 -0.04 2.99 3.00 1x4tA19 LEU 64 H 0.01 0.68 -0.17 -0.55 8.37 8.35 1x4tA19 LEU 64 HA 0.02 0.01 0.49 -0.75 4.35 4.12 1x4tA19 LEU 64 HB2 0.01 0.19 0.19 -0.04 1.64 2.00 1x4tA19 LEU 64 HB3 0.02 -0.11 0.00 -0.04 1.64 1.51 1x4tA19 LEU 64 HG 0.02 0.04 -0.03 -0.04 1.64 1.63 1x4tA19 LEU 64 HD13 0.02 -0.04 -0.23 -0.04 0.93 0.64 1x4tA19 LEU 64 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 1x4tA19 LEU 65 H -0.01 0.68 0.04 -0.55 8.37 8.53 1x4tA19 LEU 65 HA -0.01 -0.04 0.41 -0.75 4.35 3.96 1x4tA19 LEU 65 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.63 1x4tA19 LEU 65 HB3 -0.02 0.17 0.25 -0.04 1.64 2.00 1x4tA19 LEU 65 HG -0.05 -0.02 -0.36 -0.04 1.64 1.17 1x4tA19 LEU 65 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 1x4tA19 LEU 65 HD23 -0.02 -0.00 -0.00 -0.04 0.89 0.83 1x4tA19 ARG 66 H -0.05 0.68 -0.01 -0.55 8.46 8.53 1x4tA19 ARG 66 HA -0.19 -0.02 0.34 -0.75 4.34 3.71 1x4tA19 ARG 66 HB2 -0.04 0.20 0.12 -0.04 1.90 2.14 1x4tA19 ARG 66 HB3 -0.02 -0.03 -0.02 -0.04 1.80 1.69 1x4tA19 ARG 66 HG2 -0.03 -0.05 0.05 -0.04 1.67 1.60 1x4tA19 ARG 66 HG3 -0.02 0.06 0.02 -0.04 1.67 1.69 1x4tA19 ARG 66 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1x4tA19 ARG 66 HD3 0.02 0.03 0.00 -0.04 3.22 3.23 1x4tA19 GLU 67 H -0.07 0.37 -0.52 -0.55 8.60 7.84 1x4tA19 GLU 67 HA -0.05 -0.01 0.42 -0.75 4.29 3.89 1x4tA19 GLU 67 HB2 0.04 0.13 0.20 -0.04 2.09 2.41 1x4tA19 GLU 67 HB3 0.16 0.06 0.12 -0.04 1.99 2.29 1x4tA19 GLU 67 HG2 0.21 0.03 0.03 -0.04 2.34 2.57 1x4tA19 GLU 67 HG3 0.69 -0.09 -0.03 -0.04 2.34 2.87 1x4tA19 LYS 68 H -0.00 0.54 -0.03 -0.55 8.42 8.37 1x4tA19 LYS 68 HA 0.22 -0.08 0.51 -0.75 4.32 4.22 1x4tA19 LYS 68 HB2 0.03 0.07 0.21 -0.04 1.87 2.14 1x4tA19 LYS 68 HB3 0.00 0.06 0.13 -0.04 1.79 1.94 1x4tA19 LYS 68 HG2 0.06 -0.07 -0.01 -0.04 1.46 1.40 1x4tA19 LYS 68 HG3 0.06 -0.03 0.09 -0.04 1.46 1.54 1x4tA19 LYS 68 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 1x4tA19 LYS 68 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 1x4tA19 LYS 68 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 1x4tA19 LYS 68 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 1x4tA19 GLY 69 H -0.15 0.49 -0.08 -0.55 8.43 8.15 1x4tA19 GLY 69 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 1x4tA19 GLY 69 HA3 -0.16 0.07 0.28 -0.51 4.01 3.70 1x4tA19 HIS 70 H -0.38 0.33 -0.68 -0.55 8.41 7.13 1x4tA19 HIS 70 HA -0.12 0.09 0.65 -0.75 4.63 4.51 1x4tA19 HIS 70 HB2 -0.49 0.12 0.16 -0.04 3.26 3.01 1x4tA19 HIS 70 HB3 -0.35 -0.13 0.09 -0.04 3.20 2.77 1x4tA19 HIS 70 HD2 -0.25 -0.05 -0.01 -0.04 6.97 6.62 1x4tA19 HIS 70 HE1 -0.07 -0.05 -0.02 -0.04 7.75 7.56 1x4tA19 TRP 71 H 0.08 0.58 0.18 -0.55 7.97 8.25 1x4tA19 TRP 71 HA 0.09 0.05 0.57 -0.75 4.62 4.57 1x4tA19 TRP 71 HB2 0.05 0.00 0.30 -0.04 3.23 3.53 1x4tA19 TRP 71 HB3 0.10 0.02 0.08 -0.04 3.23 3.39 1x4tA19 TRP 71 HD1 0.01 0.02 -0.21 -0.04 7.22 7.00 1x4tA19 TRP 71 HE1 -0.05 0.04 -0.10 -0.04 10.20 10.05 1x4tA19 TRP 71 HE3 0.13 -0.05 0.09 -0.04 7.59 7.72 1x4tA19 TRP 71 HZ2 -0.22 0.02 -0.24 -0.04 7.44 6.96 1x4tA19 TRP 71 HZ3 0.16 0.08 0.03 -0.04 7.13 7.36 1x4tA19 TRP 71 HH2 -0.06 -0.01 -0.07 -0.04 7.19 7.00 1x4tA19 GLU 72 H 0.30 0.37 0.20 -0.55 8.60 8.92 1x4tA19 GLU 72 HA 0.32 0.01 0.33 -0.75 4.29 4.20 1x4tA19 GLU 72 HB2 0.13 0.22 -0.08 -0.04 2.09 2.33 1x4tA19 GLU 72 HB3 0.19 -0.12 -0.35 -0.04 1.99 1.67 1x4tA19 GLU 72 HG2 0.13 -0.04 0.01 -0.04 2.34 2.40 1x4tA19 GLU 72 HG3 0.10 -0.03 0.06 -0.04 2.34 2.43 1x4tA19 VAL 73 H 0.13 0.21 -0.97 -0.55 8.24 7.06 1x4tA19 VAL 73 HA 0.07 -0.07 0.67 -0.75 4.13 4.05 1x4tA19 VAL 73 HB 0.05 0.20 0.12 -0.04 2.12 2.45 1x4tA19 VAL 73 HG13 0.03 -0.03 -0.06 -0.04 0.97 0.87 1x4tA19 VAL 73 HG23 0.05 -0.01 0.01 -0.04 0.95 0.96 1x4tA19 ARG 74 H 0.10 0.50 0.10 -0.55 8.46 8.61 1x4tA19 ARG 74 HA 0.04 -0.03 0.48 -0.75 4.34 4.07 1x4tA19 ARG 74 HB2 -0.07 0.09 0.22 -0.04 1.90 2.09 1x4tA19 ARG 74 HB3 0.16 -0.06 0.31 -0.04 1.80 2.17 1x4tA19 ARG 74 HG2 -0.03 0.13 0.03 -0.04 1.67 1.75 1x4tA19 ARG 74 HG3 0.14 -0.06 -0.17 -0.04 1.67 1.53 1x4tA19 ARG 74 HD2 0.02 -0.10 0.05 -0.04 3.22 3.15 1x4tA19 ARG 74 HD3 -0.05 -0.06 -0.03 -0.04 3.22 3.04 1x4tA19 ILE 75 H 0.22 0.74 -0.17 -0.55 8.25 8.49 1x4tA19 ILE 75 HA 0.17 0.00 0.35 -0.75 4.18 3.94 1x4tA19 ILE 75 HB 0.20 0.17 -0.00 -0.04 1.89 2.22 1x4tA19 ILE 75 HG12 0.22 -0.10 -0.19 -0.04 1.49 1.38 1x4tA19 ILE 75 HG13 0.35 0.05 -0.14 -0.04 1.21 1.43 1x4tA19 ILE 75 HG23 0.12 -0.03 -0.04 -0.04 0.93 0.95 1x4tA19 ILE 75 HD13 0.30 0.01 -0.21 -0.04 0.88 0.94 1x4tA19 LYS 76 H 0.07 0.31 -0.64 -0.55 8.42 7.60 1x4tA19 LYS 76 HA 0.00 0.13 0.50 -0.75 4.32 4.19 1x4tA19 LYS 76 HB2 -0.02 -0.03 -0.14 -0.04 1.87 1.63 1x4tA19 LYS 76 HB3 0.02 0.17 0.17 -0.04 1.79 2.10 1x4tA19 LYS 76 HG2 -0.00 0.01 -0.29 -0.04 1.46 1.14 1x4tA19 LYS 76 HG3 -0.02 0.04 -0.04 -0.04 1.46 1.39 1x4tA19 LYS 76 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1x4tA19 LYS 76 HD3 -0.00 -0.10 0.02 -0.04 1.68 1.56 1x4tA19 LYS 76 HE2 0.00 0.02 -0.13 -0.04 2.99 2.84 1x4tA19 LYS 76 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1x4tA19 GLU 77 H 0.04 0.44 0.09 -0.55 8.60 8.62 1x4tA19 GLU 77 HA 0.01 0.01 0.35 -0.75 4.29 3.91 1x4tA19 GLU 77 HB2 0.02 0.10 0.12 -0.04 2.09 2.29 1x4tA19 GLU 77 HB3 0.01 -0.04 0.08 -0.04 1.99 2.01 1x4tA19 GLU 77 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 1x4tA19 GLU 77 HG3 0.02 0.19 0.01 -0.04 2.34 2.52 1x4tA19 LEU 78 H 0.05 0.22 -0.72 -0.55 8.37 7.37 1x4tA19 LEU 78 HA 0.03 0.10 0.58 -0.75 4.35 4.31 1x4tA19 LEU 78 HB2 0.07 0.08 -0.02 -0.04 1.64 1.74 1x4tA19 LEU 78 HB3 0.05 -0.09 -0.08 -0.04 1.64 1.49 1x4tA19 LEU 78 HG 0.06 -0.00 -0.12 -0.04 1.64 1.54 1x4tA19 LEU 78 HD13 0.05 0.06 -0.14 -0.04 0.93 0.86 1x4tA19 LEU 78 HD23 0.13 -0.04 -0.40 -0.04 0.89 0.53 1x4tA19 GLY 79 H 0.02 0.13 -0.14 -0.55 8.43 7.90 1x4tA19 GLY 79 HA2 0.01 0.04 0.30 -0.51 4.01 3.84 1x4tA19 GLY 79 HA3 0.01 0.13 0.95 -0.51 4.01 4.59 1x4tA19 GLY 80 H 0.02 0.10 0.37 -0.55 8.43 8.37 1x4tA19 GLY 80 HA2 -0.01 0.14 0.90 -0.51 4.01 4.54 1x4tA19 GLY 80 HA3 0.01 0.04 0.39 -0.51 4.01 3.95 1x4tA19 PRO 81 HA -0.17 0.06 0.44 -0.51 4.44 4.25 1x4tA19 PRO 81 HB2 -0.89 0.02 -0.11 -0.04 2.28 1.26 1x4tA19 PRO 81 HB3 -0.22 0.04 0.07 -0.04 2.02 1.87 1x4tA19 PRO 81 HG2 -0.16 -0.01 0.05 -0.04 2.03 1.86 1x4tA19 PRO 81 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1x4tA19 PRO 81 HD2 0.01 0.11 0.18 -0.04 3.68 3.93 1x4tA19 PRO 81 HD3 -0.03 0.14 0.16 -0.04 3.65 3.88 1x4tA19 ASP 82 H -0.20 0.16 0.13 -0.55 8.40 7.96 1x4tA19 ASP 82 HA -0.08 0.18 0.82 -0.75 4.63 4.79 1x4tA19 ASP 82 HB2 -0.03 -0.13 0.11 -0.04 2.71 2.61 1x4tA19 ASP 82 HB3 -0.04 0.09 0.10 -0.04 2.70 2.81 1x4tA19 TYR 83 H -0.00 0.55 0.22 -0.55 8.29 8.50 1x4tA19 TYR 83 HA 0.02 0.16 0.65 -0.75 4.56 4.64 1x4tA19 TYR 83 HB2 0.05 -0.00 0.13 -0.04 3.06 3.20 1x4tA19 TYR 83 HB3 0.03 0.00 0.05 -0.04 2.98 3.03 1x4tA19 TYR 83 HD2 0.04 0.03 -0.01 -0.04 7.15 7.17 1x4tA19 TYR 83 HE2 0.02 0.00 -0.03 -0.04 6.85 6.79 1x4tA19 GLY 84 H 0.10 0.14 -0.18 -0.55 8.43 7.95 1x4tA19 GLY 84 HA2 0.08 0.14 0.39 -0.51 4.01 4.11 1x4tA19 GLY 84 HA3 0.06 0.02 0.11 -0.51 4.01 3.69 1x4tA19 LYS 85 H 0.03 -0.03 -0.40 -0.55 8.42 7.46 1x4tA19 LYS 85 HA 0.02 0.03 0.24 -0.75 4.32 3.85 1x4tA19 LYS 85 HB2 0.00 -0.04 0.04 -0.04 1.87 1.84 1x4tA19 LYS 85 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 1x4tA19 LYS 85 HG2 0.00 0.00 -0.04 -0.04 1.46 1.38 1x4tA19 LYS 85 HG3 0.01 0.00 -0.19 -0.04 1.46 1.24 1x4tA19 LYS 85 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 1x4tA19 LYS 85 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 1x4tA19 LYS 85 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1x4tA19 LYS 85 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1x4tA19 VAL 86 H 0.04 0.08 -0.25 -0.55 8.24 7.55 1x4tA19 VAL 86 HA 0.02 -0.10 0.26 -0.75 4.13 3.56 1x4tA19 VAL 86 HB 0.03 0.08 -0.14 -0.04 2.12 2.04 1x4tA19 VAL 86 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 1x4tA19 VAL 86 HG23 0.07 0.01 -0.04 -0.04 0.95 0.95 1x4tA19 SER 87 H 0.02 0.05 0.08 -0.55 8.46 8.06 1x4tA19 SER 87 HA 0.02 0.16 0.89 -0.75 4.49 4.81 1x4tA19 SER 87 HB2 0.01 -0.03 0.17 -0.04 3.95 4.06 1x4tA19 SER 87 HB3 0.01 -0.07 0.05 -0.04 3.93 3.88 1x4tA19 GLY 88 H 0.02 0.21 -0.04 -0.55 8.43 8.07 1x4tA19 GLY 88 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 1x4tA19 GLY 88 HA3 0.01 0.04 0.38 -0.51 4.01 3.93 1x4tA19 PRO 89 HA 0.01 0.12 0.44 -0.51 4.44 4.50 1x4tA19 PRO 89 HB2 0.01 0.04 0.01 -0.04 2.28 2.29 1x4tA19 PRO 89 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1x4tA19 PRO 89 HG2 0.01 0.04 0.07 -0.04 2.03 2.10 1x4tA19 PRO 89 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1x4tA19 PRO 89 HD2 0.01 0.12 0.23 -0.04 3.68 3.99 1x4tA19 PRO 89 HD3 0.01 0.11 0.17 -0.04 3.65 3.89 1x4tA19 SER 90 H 0.01 0.12 -0.23 -0.55 8.46 7.81 1x4tA19 SER 90 HA 0.01 0.10 0.53 -0.75 4.49 4.37 1x4tA19 SER 90 HB2 0.01 -0.02 0.17 -0.04 3.95 4.06 1x4tA19 SER 90 HB3 0.01 -0.05 0.09 -0.04 3.93 3.93 1x4tA19 SER 91 H 0.01 0.55 -0.69 -0.55 8.46 7.78 1x4tA19 SER 91 HA 0.01 0.04 0.54 -0.75 4.49 4.32 1x4tA19 SER 91 HB2 0.01 -0.11 0.03 -0.04 3.95 3.84 1x4tA19 SER 91 HB3 0.01 0.23 -0.20 -0.04 3.93 3.93 1x4tA19 GLY 92 H 0.01 0.11 0.02 -0.55 8.43 8.02 1x4tA19 GLY 92 HA2 0.01 0.24 0.59 -0.51 4.01 4.34 1x4tA19 GLY 92 HA3 0.01 0.06 0.13 -0.51 4.01 3.70