============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 7 1.000 21.681 -3.435 29.988 -99.200 -91.000 HIS 9 0.900 21.379 -0.521 24.335 -99.200 -91.000 PHE 11 1.000 21.756 3.807 18.241 -99.200 -91.000 HIS 16 0.900 23.104 4.776 9.960 -99.200 -91.000 HIS 21 0.900 18.109 7.271 6.524 -99.200 -91.000 TYR 23 0.840 8.512 0.267 6.789 -99.200 -91.000 PHE 29 1.000 6.604 6.587 7.430 -99.200 -91.000 PHE 32 1.000 7.984 13.177 9.933 -99.200 -91.000 PHE 36 1.000 16.064 6.477 17.711 -99.200 -91.000 PHE 40 1.000 15.514 2.739 12.278 -99.200 -91.000 TRP 47 1.040 20.904 -3.992 21.120 -99.200 -91.000 TRP6 47 1.020 21.952 -2.322 19.821 -99.200 -91.000 TYR 56 0.840 14.844 -16.085 33.058 -99.200 -91.000 HIS 72 0.900 6.840 6.775 20.364 -99.200 -91.000 TRP 98 1.040 13.483 -5.653 31.393 -99.200 -91.000 TRP6 98 1.020 13.104 -7.600 30.128 -99.200 -91.000 HIS 103 0.900 18.582 10.597 29.405 -99.200 -91.000 HIS 114 0.900 9.934 -5.351 24.695 -99.200 -91.000 HIS 120 0.900 14.389 -25.503 21.402 -99.200 -91.000 PHE 124 1.000 9.793 -17.888 16.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kviA1 MET 5 HA 0.03 -0.06 0.17 -0.75 4.52 3.90 3kviA1 MET 5 HB2 0.03 -0.02 0.04 -0.04 2.15 2.16 3kviA1 MET 5 HB3 -0.12 -0.06 -0.14 -0.04 2.03 1.66 3kviA1 MET 5 HG2 0.10 0.03 -0.03 -0.04 2.63 2.69 3kviA1 MET 5 HG3 0.12 0.00 -0.04 -0.04 2.56 2.61 3kviA1 MET 5 HE3 0.12 -0.00 -0.09 -0.04 2.10 2.09 3kviA1 ARG 6 H 0.01 0.15 0.05 -0.55 8.46 8.11 3kviA1 ARG 6 HA -0.02 0.17 0.99 -0.75 4.34 4.72 3kviA1 VAL 7 H -0.06 0.16 0.06 -0.55 8.24 7.85 3kviA1 VAL 7 HA -0.10 0.02 0.31 -0.75 4.13 3.61 3kviA1 VAL 7 HB -0.05 -0.03 0.10 -0.04 2.12 2.09 3kviA1 VAL 7 HG13 -0.06 0.02 -0.10 -0.04 0.97 0.79 3kviA1 VAL 7 HG23 -0.12 -0.01 -0.15 -0.04 0.95 0.63 3kviA1 GLY 8 H -0.04 0.71 0.31 -0.55 8.43 8.86 3kviA1 GLY 8 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 3kviA1 GLY 8 HA3 0.00 0.09 0.60 -0.51 4.01 4.18 3kviA1 GLU 9 H 0.02 0.46 -0.25 -0.55 8.60 8.28 3kviA1 GLU 9 HA 0.05 0.00 0.52 -0.75 4.29 4.11 3kviA1 GLU 9 HB2 0.05 -0.04 0.11 -0.04 2.09 2.17 3kviA1 GLU 9 HB3 0.05 0.34 0.23 -0.04 1.99 2.57 3kviA1 GLU 9 HG2 0.13 0.12 -0.29 -0.04 2.34 2.26 3kviA1 GLU 9 HG3 0.09 -0.02 0.01 -0.04 2.34 2.39 3kviA1 ARG 10 H 0.08 0.13 0.24 -0.55 8.46 8.36 3kviA1 ARG 10 HA 0.16 0.25 0.97 -0.75 4.34 4.96 3kviA1 ARG 10 HB2 0.06 -0.04 0.08 -0.04 1.90 1.95 3kviA1 ARG 10 HB3 0.07 -0.02 -0.07 -0.04 1.80 1.74 3kviA1 ARG 10 HG2 0.08 -0.02 -0.11 -0.04 1.67 1.58 3kviA1 ARG 10 HG3 0.06 0.12 -0.06 -0.04 1.67 1.75 3kviA1 ARG 10 HD2 0.05 -0.03 -0.07 -0.04 3.22 3.12 3kviA1 ARG 10 HD3 0.04 0.01 -0.02 -0.04 3.22 3.20 3kviA1 PHE 11 H 0.24 0.69 0.36 -0.55 8.34 9.08 3kviA1 PHE 11 HA 0.03 0.17 0.93 -0.75 4.62 5.00 3kviA1 PHE 11 HB2 0.06 0.04 0.01 -0.04 3.15 3.23 3kviA1 PHE 11 HB3 0.01 -0.02 0.13 -0.04 3.06 3.14 3kviA1 PHE 11 HD2 -0.04 -0.05 -0.10 -0.04 7.28 7.05 3kviA1 PHE 11 HE2 -0.05 -0.06 -0.06 -0.04 7.38 7.17 3kviA1 PHE 11 HZ -0.01 -0.05 -0.02 -0.04 7.32 7.19 3kviA1 THR 12 H -0.79 0.24 0.20 -0.55 8.28 7.37 3kviA1 THR 12 HA -0.15 0.39 1.34 -0.75 4.39 5.21 3kviA1 THR 12 HB -0.13 0.00 -0.03 -0.04 4.32 4.12 3kviA1 THR 12 HG23 -0.07 -0.01 -0.22 -0.04 1.22 0.87 3kviA1 HIS 13 H -0.08 0.62 0.32 -0.55 8.41 8.73 3kviA1 HIS 13 HA -0.29 0.12 0.83 -0.75 4.63 4.54 3kviA1 HIS 13 HB2 -0.02 0.02 -0.15 -0.04 3.26 3.08 3kviA1 HIS 13 HB3 -0.13 -0.03 0.20 -0.04 3.20 3.19 3kviA1 HIS 13 HD2 -0.25 -0.06 -0.14 -0.04 6.97 6.48 3kviA1 HIS 13 HE1 -1.71 -0.01 -0.07 -0.04 7.75 5.93 3kviA1 ASP 14 H -0.39 0.18 0.17 -0.55 8.40 7.81 3kviA1 ASP 14 HA -0.20 0.30 1.05 -0.75 4.63 5.03 3kviA1 ASP 14 HB2 -0.19 -0.01 0.01 -0.04 2.71 2.49 3kviA1 ASP 14 HB3 -0.16 -0.01 -0.05 -0.04 2.70 2.44 3kviA1 PHE 15 H -0.11 0.50 0.19 -0.55 8.34 8.37 3kviA1 PHE 15 HA -0.23 0.10 0.82 -0.75 4.62 4.56 3kviA1 PHE 15 HB2 -0.29 0.05 -0.26 -0.04 3.15 2.62 3kviA1 PHE 15 HB3 -0.17 -0.01 0.02 -0.04 3.06 2.86 3kviA1 PHE 15 HD2 -0.17 -0.03 -0.10 -0.04 7.28 6.93 3kviA1 PHE 15 HE2 -0.03 -0.06 -0.05 -0.04 7.38 7.21 3kviA1 PHE 15 HZ -0.07 -0.05 -0.02 -0.04 7.32 7.14 3kviA1 VAL 16 H -0.50 0.15 0.08 -0.55 8.24 7.42 3kviA1 VAL 16 HA -0.33 0.16 0.64 -0.75 4.13 3.85 3kviA1 VAL 16 HB -0.35 -0.03 0.06 -0.04 2.12 1.77 3kviA1 VAL 16 HG13 -0.22 0.03 -0.25 -0.04 0.97 0.49 3kviA1 VAL 16 HG23 -0.19 -0.01 -0.07 -0.04 0.95 0.64 3kviA1 VAL 17 H -0.34 0.68 0.24 -0.55 8.24 8.27 3kviA1 VAL 17 HA -0.44 0.10 0.40 -0.75 4.13 3.43 3kviA1 VAL 17 HB -0.24 -0.04 0.15 -0.04 2.12 1.94 3kviA1 VAL 17 HG13 -0.13 -0.00 -0.25 -0.04 0.97 0.55 3kviA1 VAL 17 HG23 -0.62 0.02 -0.03 -0.04 0.95 0.28 3kviA1 PRO 18 HA -0.20 0.19 0.73 -0.51 4.44 4.65 3kviA1 PRO 18 HB2 -0.31 -0.04 0.08 -0.04 2.28 1.97 3kviA1 PRO 18 HB3 -0.22 0.09 0.06 -0.04 2.02 1.90 3kviA1 PRO 18 HG2 -0.99 -0.10 -0.09 -0.04 2.03 0.80 3kviA1 PRO 18 HG3 -0.37 0.09 0.02 -0.04 2.03 1.73 3kviA1 PRO 18 HD2 -0.13 0.01 0.19 -0.04 3.68 3.71 3kviA1 PRO 18 HD3 -0.62 0.44 0.29 -0.04 3.65 3.71 3kviA1 PRO 19 HA -0.04 0.09 0.35 -0.51 4.44 4.33 3kviA1 PRO 19 HB2 0.02 0.03 0.04 -0.04 2.28 2.33 3kviA1 PRO 19 HB3 0.02 0.06 0.10 -0.04 2.02 2.15 3kviA1 PRO 19 HG2 0.00 0.07 0.08 -0.04 2.03 2.14 3kviA1 PRO 19 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 3kviA1 PRO 19 HD2 0.00 0.11 0.19 -0.04 3.68 3.94 3kviA1 PRO 19 HD3 -0.08 0.17 0.23 -0.04 3.65 3.92 3kviA1 HIS 20 H -0.38 0.11 -0.43 -0.55 8.41 7.17 3kviA1 HIS 20 HA -1.43 0.13 0.41 -0.75 4.63 2.98 3kviA1 HIS 20 HB2 -0.30 0.06 0.15 -0.04 3.26 3.13 3kviA1 HIS 20 HB3 -0.31 0.00 0.02 -0.04 3.20 2.87 3kviA1 HIS 20 HD2 -0.12 0.03 -0.10 -0.04 6.97 6.73 3kviA1 HIS 20 HE1 -0.05 0.02 -0.01 -0.04 7.75 7.66 3kviA1 LYS 21 H -0.27 0.43 -0.51 -0.55 8.42 7.52 3kviA1 LYS 21 HA -0.67 0.26 0.80 -0.75 4.32 3.95 3kviA1 LYS 21 HB2 -0.01 0.09 0.07 -0.04 1.87 1.98 3kviA1 LYS 21 HB3 -0.13 -0.11 0.18 -0.04 1.79 1.69 3kviA1 LYS 21 HG2 -0.47 -0.08 -0.22 -0.04 1.46 0.65 3kviA1 LYS 21 HG3 0.07 0.01 -0.01 -0.04 1.46 1.49 3kviA1 LYS 21 HD2 -1.19 -0.07 0.01 -0.04 1.69 0.41 3kviA1 LYS 21 HD3 -1.03 0.18 -0.01 -0.04 1.68 0.79 3kviA1 LYS 21 HE2 -0.04 -0.02 -0.09 -0.04 2.99 2.80 3kviA1 LYS 21 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.96 3kviA1 THR 22 H 0.14 0.20 -0.14 -0.55 8.28 7.94 3kviA1 THR 22 HA 0.24 0.24 0.50 -0.75 4.39 4.61 3kviA1 THR 22 HB 0.19 -0.04 0.20 -0.04 4.32 4.63 3kviA1 THR 22 HG23 0.11 0.03 -0.20 -0.04 1.22 1.13 3kviA1 VAL 23 H 0.15 0.49 0.25 -0.55 8.24 8.57 3kviA1 VAL 23 HA -0.09 -0.06 0.58 -0.75 4.13 3.80 3kviA1 VAL 23 HB 0.14 0.14 0.14 -0.04 2.12 2.50 3kviA1 VAL 23 HG13 -0.76 0.01 -0.09 -0.04 0.97 0.10 3kviA1 VAL 23 HG23 -0.11 0.04 0.10 -0.04 0.95 0.94 3kviA1 ARG 24 H 0.14 0.15 -0.15 -0.55 8.46 8.05 3kviA1 ARG 24 HA 0.13 0.10 0.21 -0.75 4.34 4.04 3kviA1 ARG 24 HB2 0.02 0.04 0.08 -0.04 1.90 2.00 3kviA1 ARG 24 HB3 0.10 0.12 0.10 -0.04 1.80 2.08 3kviA1 ARG 24 HG2 0.09 -0.15 -0.00 -0.04 1.67 1.56 3kviA1 ARG 24 HG3 -0.41 0.01 -0.18 -0.04 1.67 1.05 3kviA1 ARG 24 HD2 0.02 -0.06 0.00 -0.04 3.22 3.14 3kviA1 ARG 24 HD3 -0.03 0.06 0.04 -0.04 3.22 3.25 3kviA1 HIS 25 H 0.29 0.15 -0.61 -0.55 8.41 7.70 3kviA1 HIS 25 HA 0.14 0.12 0.38 -0.75 4.63 4.51 3kviA1 HIS 25 HB2 0.27 0.04 -0.21 -0.04 3.26 3.32 3kviA1 HIS 25 HB3 0.22 0.09 0.01 -0.04 3.20 3.48 3kviA1 HIS 25 HD2 0.12 0.03 0.01 -0.04 6.97 7.09 3kviA1 HIS 25 HE1 0.09 0.01 -0.06 -0.04 7.75 7.75 3kviA1 LEU 26 H 0.19 0.36 -0.21 -0.55 8.37 8.16 3kviA1 LEU 26 HA -0.20 0.06 0.54 -0.75 4.35 3.99 3kviA1 LEU 26 HB2 -0.40 -0.07 0.08 -0.04 1.64 1.21 3kviA1 LEU 26 HB3 -0.05 0.05 0.09 -0.04 1.64 1.69 3kviA1 LEU 26 HG -0.48 0.05 -0.08 -0.04 1.64 1.09 3kviA1 LEU 26 HD13 -1.12 -0.01 -0.05 -0.04 0.93 -0.29 3kviA1 LEU 26 HD23 -0.13 -0.05 -0.01 -0.04 0.89 0.66 3kviA1 TYR 27 H 0.24 0.29 -0.29 -0.55 8.29 7.97 3kviA1 TYR 27 HA 0.05 0.17 0.78 -0.75 4.56 4.81 3kviA1 TYR 27 HB2 0.32 -0.00 0.07 -0.04 3.06 3.40 3kviA1 TYR 27 HB3 0.04 -0.10 0.07 -0.04 2.98 2.96 3kviA1 TYR 27 HD2 0.07 -0.07 -0.09 -0.04 7.15 7.03 3kviA1 TYR 27 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.73 3kviA1 PRO 28 HA 0.06 0.20 0.63 -0.51 4.44 4.82 3kviA1 PRO 28 HB2 0.04 -0.02 0.02 -0.04 2.28 2.28 3kviA1 PRO 28 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 3kviA1 PRO 28 HG2 0.06 -0.01 0.04 -0.04 2.03 2.08 3kviA1 PRO 28 HG3 0.07 0.09 0.05 -0.04 2.03 2.20 3kviA1 PRO 28 HD2 0.03 0.01 0.10 -0.04 3.68 3.77 3kviA1 PRO 28 HD3 0.03 0.36 -0.44 -0.04 3.65 3.56 3kviA1 GLU 29 H 0.14 0.07 -0.39 -0.55 8.60 7.87 3kviA1 GLU 29 HA 0.05 0.06 0.27 -0.75 4.29 3.91 3kviA1 GLU 29 HB2 0.19 -0.02 -0.07 -0.04 2.09 2.15 3kviA1 GLU 29 HB3 0.05 -0.01 0.01 -0.04 1.99 1.99 3kviA1 GLU 29 HG2 0.09 0.00 0.02 -0.04 2.34 2.41 3kviA1 GLU 29 HG3 0.06 0.01 0.02 -0.04 2.34 2.40 3kviA1 SER 30 H 0.09 0.49 -0.69 -0.55 8.46 7.80 3kviA1 SER 30 HA -0.09 0.23 0.71 -0.75 4.49 4.59 3kviA1 SER 30 HB2 -0.21 0.01 -0.04 -0.04 3.95 3.67 3kviA1 SER 30 HB3 0.03 0.22 0.16 -0.04 3.93 4.30 3kviA1 PRO 31 HA 0.02 0.14 0.48 -0.51 4.44 4.57 3kviA1 PRO 31 HB2 -0.02 0.01 -0.04 -0.04 2.28 2.19 3kviA1 PRO 31 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 3kviA1 PRO 31 HG2 -0.03 0.02 0.09 -0.04 2.03 2.07 3kviA1 PRO 31 HG3 -0.01 0.08 0.06 -0.04 2.03 2.12 3kviA1 PRO 31 HD2 -0.07 0.02 0.28 -0.04 3.68 3.86 3kviA1 PRO 31 HD3 -0.03 0.49 0.25 -0.04 3.65 4.32 3kviA1 GLU 32 H -0.12 0.14 -0.15 -0.55 8.60 7.93 3kviA1 GLU 32 HA -0.00 0.10 0.47 -0.75 4.29 4.10 3kviA1 GLU 32 HB2 -0.35 -0.01 0.02 -0.04 2.09 1.71 3kviA1 GLU 32 HB3 -0.12 0.03 0.02 -0.04 1.99 1.88 3kviA1 GLU 32 HG2 -0.12 0.02 0.02 -0.04 2.34 2.22 3kviA1 GLU 32 HG3 -0.06 0.02 0.03 -0.04 2.34 2.29 3kviA1 PHE 33 H 0.03 0.30 -0.45 -0.55 8.34 7.66 3kviA1 PHE 33 HA 0.03 0.11 0.48 -0.75 4.62 4.49 3kviA1 PHE 33 HB2 0.03 0.19 -0.01 -0.04 3.15 3.32 3kviA1 PHE 33 HB3 0.03 -0.05 -0.09 -0.04 3.06 2.90 3kviA1 PHE 33 HD2 -0.02 0.08 -0.12 -0.04 7.28 7.18 3kviA1 PHE 33 HE2 -0.10 -0.00 -0.05 -0.04 7.38 7.19 3kviA1 PHE 33 HZ -0.14 -0.01 -0.03 -0.04 7.32 7.10 3kviA1 ALA 34 H 0.13 0.29 -0.40 -0.55 8.40 7.87 3kviA1 ALA 34 HA 0.11 0.05 0.33 -0.75 4.34 4.08 3kviA1 ALA 34 HB3 0.06 -0.00 0.10 -0.04 1.41 1.53 3kviA1 GLU 35 H 0.13 0.16 -0.33 -0.55 8.60 8.01 3kviA1 GLU 35 HA 0.07 0.22 0.88 -0.75 4.29 4.71 3kviA1 GLU 35 HB2 0.06 -0.01 0.08 -0.04 2.09 2.19 3kviA1 GLU 35 HB3 0.04 -0.02 0.16 -0.04 1.99 2.13 3kviA1 GLU 35 HG2 0.04 -0.01 -0.21 -0.04 2.34 2.13 3kviA1 GLU 35 HG3 0.03 -0.03 -0.02 -0.04 2.34 2.28 3kviA1 PHE 36 H 0.23 0.36 -0.32 -0.55 8.34 8.06 3kviA1 PHE 36 HA 0.04 0.19 0.91 -0.75 4.62 5.01 3kviA1 PHE 36 HB2 0.06 -0.00 0.04 -0.04 3.15 3.21 3kviA1 PHE 36 HB3 -0.00 -0.07 0.04 -0.04 3.06 2.99 3kviA1 PHE 36 HD2 0.01 0.10 0.01 -0.04 7.28 7.37 3kviA1 PHE 36 HE2 -0.00 -0.04 0.01 -0.04 7.38 7.31 3kviA1 PHE 36 HZ -0.01 -0.04 0.01 -0.04 7.32 7.25 3kviA1 PRO 37 HA -0.14 0.03 0.43 -0.51 4.44 4.25 3kviA1 PRO 37 HB2 -0.43 -0.03 0.03 -0.04 2.28 1.81 3kviA1 PRO 37 HB3 -0.17 0.03 0.01 -0.04 2.02 1.84 3kviA1 PRO 37 HG2 -0.48 0.03 0.07 -0.04 2.03 1.60 3kviA1 PRO 37 HG3 -0.30 0.06 0.06 -0.04 2.03 1.81 3kviA1 PRO 37 HD2 -2.94 0.06 0.22 -0.04 3.68 0.98 3kviA1 PRO 37 HD3 -0.72 0.25 0.21 -0.04 3.65 3.35 3kviA1 GLU 38 H 0.00 0.14 0.10 -0.55 8.60 8.30 3kviA1 GLU 38 HA 0.13 0.05 0.55 -0.75 4.29 4.26 3kviA1 GLU 38 HB2 0.04 -0.01 0.24 -0.04 2.09 2.32 3kviA1 GLU 38 HB3 0.07 0.01 0.20 -0.04 1.99 2.23 3kviA1 GLU 38 HG2 0.05 0.06 0.06 -0.04 2.34 2.47 3kviA1 GLU 38 HG3 0.05 0.00 0.08 -0.04 2.34 2.43 3kviA1 VAL 39 H 0.18 0.40 0.20 -0.55 8.24 8.47 3kviA1 VAL 39 HA 0.12 0.29 0.83 -0.75 4.13 4.62 3kviA1 VAL 39 HB 0.13 -0.15 -0.02 -0.04 2.12 2.04 3kviA1 VAL 39 HG13 0.07 -0.01 -0.36 -0.04 0.97 0.62 3kviA1 VAL 39 HG23 0.21 0.04 -0.17 -0.04 0.95 1.00 3kviA1 PHE 40 H 0.26 0.68 0.24 -0.55 8.34 8.97 3kviA1 PHE 40 HA 0.08 0.20 0.33 -0.75 4.62 4.48 3kviA1 PHE 40 HB2 0.05 0.12 0.10 -0.04 3.15 3.38 3kviA1 PHE 40 HB3 0.05 -0.10 0.12 -0.04 3.06 3.09 3kviA1 PHE 40 HD2 0.06 0.07 -0.02 -0.04 7.28 7.34 3kviA1 PHE 40 HE2 0.03 -0.01 -0.09 -0.04 7.38 7.27 3kviA1 PHE 40 HZ -0.01 0.05 -0.25 -0.04 7.32 7.07 3kviA1 ALA 41 H 0.16 0.53 0.26 -0.55 8.40 8.79 3kviA1 ALA 41 HA -0.15 0.16 0.62 -0.75 4.34 4.21 3kviA1 ALA 41 HB3 -0.12 -0.02 0.00 -0.04 1.41 1.23 3kviA1 ALA 42 H -0.31 0.21 0.19 -0.55 8.40 7.95 3kviA1 ALA 42 HA -0.40 0.11 0.42 -0.75 4.34 3.72 3kviA1 ALA 42 HB3 -0.49 0.03 0.07 -0.04 1.41 0.99 3kviA1 GLY 43 H -0.26 0.11 -0.18 -0.55 8.43 7.56 3kviA1 GLY 43 HA2 -0.14 0.08 0.40 -0.51 4.01 3.84 3kviA1 GLY 43 HA3 -0.25 0.10 0.22 -0.51 4.01 3.57 3kviA1 PHE 44 H -0.36 0.08 -0.29 -0.55 8.34 7.21 3kviA1 PHE 44 HA -0.15 0.08 0.68 -0.75 4.62 4.47 3kviA1 PHE 44 HB2 -0.60 0.07 0.12 -0.04 3.15 2.69 3kviA1 PHE 44 HB3 -0.08 0.00 0.03 -0.04 3.06 2.97 3kviA1 PHE 44 HD2 -0.05 0.00 -0.02 -0.04 7.28 7.17 3kviA1 PHE 44 HE2 0.03 0.06 -0.16 -0.04 7.38 7.28 3kviA1 PHE 44 HZ 0.04 0.17 -0.16 -0.04 7.32 7.33 3kviA1 MET 45 H -0.47 0.49 -0.18 -0.55 8.47 7.76 3kviA1 MET 45 HA 0.07 0.02 0.24 -0.75 4.52 4.10 3kviA1 MET 45 HB2 -0.28 0.00 -0.03 -0.04 2.15 1.79 3kviA1 MET 45 HB3 -0.10 0.00 0.06 -0.04 2.03 1.95 3kviA1 MET 45 HG2 0.10 0.00 -0.22 -0.04 2.63 2.47 3kviA1 MET 45 HG3 0.27 0.00 -0.09 -0.04 2.56 2.71 3kviA1 MET 45 HE3 0.34 0.04 -0.10 -0.04 2.10 2.33 3kviA1 VAL 46 H -0.10 0.58 -0.21 -0.55 8.24 7.96 3kviA1 VAL 46 HA -0.04 -0.00 0.31 -0.75 4.13 3.64 3kviA1 VAL 46 HB -0.06 0.11 0.16 -0.04 2.12 2.29 3kviA1 VAL 46 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.73 3kviA1 VAL 46 HG23 0.02 0.03 -0.03 -0.04 0.95 0.92 3kviA1 GLY 47 H -0.04 0.52 -0.22 -0.55 8.43 8.14 3kviA1 GLY 47 HA2 -0.03 -0.02 0.32 -0.51 4.01 3.77 3kviA1 GLY 47 HA3 0.02 0.09 0.29 -0.51 4.01 3.91 3kviA1 LEU 48 H 0.08 0.54 -0.29 -0.55 8.37 8.15 3kviA1 LEU 48 HA 0.25 0.00 0.36 -0.75 4.35 4.21 3kviA1 LEU 48 HB2 0.17 0.05 0.03 -0.04 1.64 1.85 3kviA1 LEU 48 HB3 0.16 0.11 0.07 -0.04 1.64 1.95 3kviA1 LEU 48 HG 0.13 -0.05 -0.18 -0.04 1.64 1.51 3kviA1 LEU 48 HD13 -0.10 -0.00 -0.07 -0.04 0.93 0.71 3kviA1 LEU 48 HD23 0.14 0.01 -0.13 -0.04 0.89 0.87 3kviA1 MET 49 H -0.00 0.67 -0.13 -0.55 8.47 8.46 3kviA1 MET 49 HA -0.07 0.00 0.40 -0.75 4.52 4.10 3kviA1 MET 49 HB2 -0.09 0.13 0.12 -0.04 2.15 2.26 3kviA1 MET 49 HB3 -0.13 -0.07 -0.11 -0.04 2.03 1.68 3kviA1 MET 49 HG2 0.01 -0.05 -0.13 -0.04 2.63 2.42 3kviA1 MET 49 HG3 0.04 0.05 -0.10 -0.04 2.56 2.50 3kviA1 MET 49 HE3 0.07 -0.01 -0.31 -0.04 2.10 1.81 3kviA1 GLU 50 H -0.18 0.72 -0.10 -0.55 8.60 8.49 3kviA1 GLU 50 HA -0.39 -0.02 0.35 -0.75 4.29 3.48 3kviA1 GLU 50 HB2 -0.08 0.16 0.09 -0.04 2.09 2.22 3kviA1 GLU 50 HB3 -0.05 -0.06 -0.14 -0.04 1.99 1.70 3kviA1 GLU 50 HG2 -0.56 -0.06 -0.01 -0.04 2.34 1.67 3kviA1 GLU 50 HG3 -0.24 0.13 -0.05 -0.04 2.34 2.15 3kviA1 TRP 51 H 0.08 0.68 -0.17 -0.55 7.97 8.01 3kviA1 TRP 51 HA -0.18 -0.03 0.42 -0.75 4.62 4.08 3kviA1 TRP 51 HB2 -0.14 0.09 0.11 -0.04 3.23 3.25 3kviA1 TRP 51 HB3 -0.26 0.11 0.15 -0.04 3.23 3.18 3kviA1 TRP 51 HD1 -0.13 -0.08 0.04 -0.04 7.22 7.02 3kviA1 TRP 51 HE1 0.04 -0.01 -0.03 -0.04 10.20 10.16 3kviA1 TRP 51 HE3 -0.10 0.00 -0.07 -0.04 7.59 7.38 3kviA1 TRP 51 HZ2 0.11 -0.01 -0.02 -0.04 7.44 7.48 3kviA1 TRP 51 HZ3 -0.19 -0.01 -0.04 -0.04 7.13 6.85 3kviA1 TRP 51 HH2 0.14 -0.01 -0.01 -0.04 7.19 7.27 3kviA1 ALA 52 H -0.28 0.70 -0.17 -0.55 8.40 8.10 3kviA1 ALA 52 HA -0.46 -0.01 0.32 -0.75 4.34 3.43 3kviA1 ALA 52 HB3 -0.14 0.03 0.03 -0.04 1.41 1.28 3kviA1 CYS 53 H -0.34 0.46 -0.30 -0.55 8.50 7.77 3kviA1 CYS 53 HA -1.00 0.02 0.23 -0.75 4.58 3.07 3kviA1 CYS 53 HB2 -0.42 0.10 0.04 -0.04 2.97 2.65 3kviA1 CYS 53 HB3 -1.79 -0.05 -0.16 -0.04 2.97 0.92 3kviA1 VAL 54 H -0.21 0.74 -0.04 -0.55 8.24 8.18 3kviA1 VAL 54 HA -0.09 -0.02 0.42 -0.75 4.13 3.68 3kviA1 VAL 54 HB 0.04 0.11 0.14 -0.04 2.12 2.37 3kviA1 VAL 54 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.79 3kviA1 VAL 54 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.84 3kviA1 ARG 55 H -0.18 0.63 -0.23 -0.55 8.46 8.13 3kviA1 ARG 55 HA -0.12 -0.01 0.41 -0.75 4.34 3.88 3kviA1 ARG 55 HB2 -0.39 0.16 0.14 -0.04 1.90 1.76 3kviA1 ARG 55 HB3 -0.33 -0.05 -0.00 -0.04 1.80 1.38 3kviA1 ARG 55 HG2 0.10 -0.06 0.01 -0.04 1.67 1.68 3kviA1 ARG 55 HG3 0.13 0.10 0.02 -0.04 1.67 1.88 3kviA1 ARG 55 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.09 3kviA1 ARG 55 HD3 -0.18 -0.00 -0.07 -0.04 3.22 2.93 3kviA1 ALA 56 H -0.65 0.50 -0.12 -0.55 8.40 7.59 3kviA1 ALA 56 HA -0.60 0.00 0.42 -0.75 4.34 3.41 3kviA1 ALA 56 HB3 -0.24 -0.01 0.05 -0.04 1.41 1.17 3kviA1 MET 57 H -0.11 0.50 -0.33 -0.55 8.47 7.98 3kviA1 MET 57 HA 0.16 0.14 0.60 -0.75 4.52 4.67 3kviA1 MET 57 HB2 0.23 -0.08 0.03 -0.04 2.15 2.28 3kviA1 MET 57 HB3 0.57 -0.05 -0.08 -0.04 2.03 2.42 3kviA1 MET 57 HG2 -0.01 0.28 0.06 -0.04 2.63 2.92 3kviA1 MET 57 HG3 0.09 0.03 -0.22 -0.04 2.56 2.41 3kviA1 MET 57 HE3 0.18 -0.00 -0.19 -0.04 2.10 2.05 3kviA1 ALA 58 H -0.05 0.40 -0.37 -0.55 8.40 7.84 3kviA1 ALA 58 HA 0.04 -0.04 0.22 -0.75 4.34 3.80 3kviA1 ALA 58 HB3 0.00 0.00 0.09 -0.04 1.41 1.47 3kviA1 PRO 59 HA 0.04 0.04 0.35 -0.51 4.44 4.37 3kviA1 PRO 59 HB2 0.09 0.07 -0.06 -0.04 2.28 2.34 3kviA1 PRO 59 HB3 0.06 -0.03 0.08 -0.04 2.02 2.08 3kviA1 PRO 59 HG2 0.05 0.06 0.04 -0.04 2.03 2.14 3kviA1 PRO 59 HG3 0.04 -0.04 0.03 -0.04 2.03 2.02 3kviA1 PRO 59 HD2 0.04 0.27 -0.25 -0.04 3.68 3.69 3kviA1 PRO 59 HD3 0.00 0.09 0.03 -0.04 3.65 3.73 3kviA1 TYR 60 H 0.20 0.53 -0.43 -0.55 8.29 8.04 3kviA1 TYR 60 HA 0.01 0.06 0.46 -0.75 4.56 4.34 3kviA1 TYR 60 HB2 0.04 -0.03 0.03 -0.04 3.06 3.05 3kviA1 TYR 60 HB3 0.05 0.10 0.02 -0.04 2.98 3.11 3kviA1 TYR 60 HD2 0.01 0.03 -0.09 -0.04 7.15 7.06 3kviA1 TYR 60 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.81 3kviA1 LEU 61 H 0.08 0.40 -0.23 -0.55 8.37 8.07 3kviA1 LEU 61 HA -0.01 -0.06 0.39 -0.75 4.35 3.91 3kviA1 LEU 61 HB2 0.02 0.14 0.11 -0.04 1.64 1.86 3kviA1 LEU 61 HB3 -0.00 0.03 -0.03 -0.04 1.64 1.60 3kviA1 LEU 61 HG 0.09 0.11 -0.06 -0.04 1.64 1.74 3kviA1 LEU 61 HD13 0.02 0.00 -0.07 -0.04 0.93 0.84 3kviA1 LEU 61 HD23 0.06 -0.04 -0.19 -0.04 0.89 0.69 3kviA1 GLU 62 H -0.07 0.02 0.16 -0.55 8.60 8.17 3kviA1 GLU 62 HA -0.05 0.18 0.67 -0.75 4.29 4.33 3kviA1 GLU 62 HB2 -0.05 -0.07 0.04 -0.04 2.09 1.97 3kviA1 GLU 62 HB3 -0.04 0.03 0.13 -0.04 1.99 2.07 3kviA1 GLU 62 HG2 -0.13 0.06 0.02 -0.04 2.34 2.25 3kviA1 GLU 62 HG3 -0.07 -0.06 0.03 -0.04 2.34 2.19 3kviA1 PRO 63 HA -0.03 0.10 0.51 -0.51 4.44 4.52 3kviA1 PRO 63 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.27 3kviA1 PRO 63 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 3kviA1 PRO 63 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 3kviA1 PRO 63 HG3 -0.01 0.09 0.07 -0.04 2.03 2.13 3kviA1 PRO 63 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 3kviA1 PRO 63 HD3 -0.03 0.15 0.22 -0.04 3.65 3.95 3kviA1 GLY 64 H -0.05 0.18 0.24 -0.55 8.43 8.25 3kviA1 GLY 64 HA2 -0.12 -0.05 0.41 -0.51 4.01 3.74 3kviA1 GLY 64 HA3 -0.17 0.17 0.75 -0.51 4.01 4.25 3kviA1 GLU 65 H -0.07 0.38 -0.01 -0.55 8.60 8.35 3kviA1 GLU 65 HA -0.09 0.13 1.15 -0.75 4.29 4.72 3kviA1 GLU 65 HB2 -0.03 0.13 0.12 -0.04 2.09 2.26 3kviA1 GLU 65 HB3 -0.02 0.08 0.13 -0.04 1.99 2.15 3kviA1 GLU 65 HG2 -0.02 -0.01 -0.09 -0.04 2.34 2.18 3kviA1 GLU 65 HG3 -0.05 0.02 -0.27 -0.04 2.34 2.00 3kviA1 GLY 66 H -0.04 0.53 0.35 -0.55 8.43 8.73 3kviA1 GLY 66 HA2 -0.02 0.19 0.51 -0.51 4.01 4.18 3kviA1 GLY 66 HA3 -0.04 -0.00 0.42 -0.51 4.01 3.88 3kviA1 SER 67 H -0.05 0.29 0.22 -0.55 8.46 8.38 3kviA1 SER 67 HA -0.04 0.26 0.87 -0.75 4.49 4.83 3kviA1 SER 67 HB2 0.03 0.01 -0.08 -0.04 3.95 3.87 3kviA1 SER 67 HB3 0.05 0.05 -0.25 -0.04 3.93 3.73 3kviA1 LEU 68 H -0.05 0.56 0.31 -0.55 8.37 8.65 3kviA1 LEU 68 HA -0.07 0.13 0.87 -0.75 4.35 4.53 3kviA1 LEU 68 HB2 -0.12 -0.01 0.02 -0.04 1.64 1.49 3kviA1 LEU 68 HB3 -0.09 0.12 -0.05 -0.04 1.64 1.58 3kviA1 LEU 68 HG -0.44 -0.07 -0.32 -0.04 1.64 0.77 3kviA1 LEU 68 HD13 -0.69 0.00 -0.08 -0.04 0.93 0.13 3kviA1 LEU 68 HD23 -0.28 0.08 -0.01 -0.04 0.89 0.63 3kviA1 GLY 69 H 0.03 0.13 0.14 -0.55 8.43 8.19 3kviA1 GLY 69 HA2 -0.02 0.18 0.74 -0.51 4.01 4.41 3kviA1 GLY 69 HA3 0.22 0.00 0.36 -0.51 4.01 4.08 3kviA1 THR 70 H -0.06 0.55 0.35 -0.55 8.28 8.57 3kviA1 THR 70 HA 0.02 0.22 0.94 -0.75 4.39 4.82 3kviA1 THR 70 HB 0.00 -0.01 0.03 -0.04 4.32 4.30 3kviA1 THR 70 HG23 -0.01 0.03 -0.22 -0.04 1.22 0.98 3kviA1 ALA 71 H 0.01 0.25 0.30 -0.55 8.40 8.42 3kviA1 ALA 71 HA 0.06 0.12 0.44 -0.75 4.34 4.20 3kviA1 ALA 71 HB3 0.03 0.04 -0.02 -0.04 1.41 1.41 3kviA1 ILE 72 H 0.07 0.32 0.18 -0.55 8.25 8.28 3kviA1 ILE 72 HA 0.17 0.26 0.90 -0.75 4.18 4.76 3kviA1 ILE 72 HB 0.14 0.03 -0.10 -0.04 1.89 1.92 3kviA1 ILE 72 HG12 0.01 -0.04 -0.08 -0.04 1.49 1.35 3kviA1 ILE 72 HG13 0.04 -0.04 -0.22 -0.04 1.21 0.95 3kviA1 ILE 72 HG23 0.05 -0.01 -0.02 -0.04 0.93 0.91 3kviA1 ILE 72 HD13 -0.02 0.04 -0.04 -0.04 0.88 0.82 3kviA1 CYS 73 H 0.07 0.69 0.17 -0.55 8.50 8.88 3kviA1 CYS 73 HA 0.01 0.15 0.92 -0.75 4.58 4.91 3kviA1 CYS 73 HB2 0.03 0.03 -0.19 -0.04 2.97 2.80 3kviA1 CYS 73 HB3 0.04 -0.08 0.21 -0.04 2.97 3.09 3kviA1 VAL 74 H -0.04 0.24 0.10 -0.55 8.24 7.99 3kviA1 VAL 74 HA -0.03 0.30 1.00 -0.75 4.13 4.64 3kviA1 VAL 74 HB -0.06 0.12 -0.07 -0.04 2.12 2.07 3kviA1 VAL 74 HG13 0.02 -0.05 -0.42 -0.04 0.97 0.49 3kviA1 VAL 74 HG23 -0.06 -0.02 -0.22 -0.04 0.95 0.61 3kviA1 THR 75 H -0.08 0.40 0.38 -0.55 8.28 8.44 3kviA1 THR 75 HA -0.24 0.20 0.82 -0.75 4.39 4.41 3kviA1 THR 75 HB -0.05 0.03 0.06 -0.04 4.32 4.33 3kviA1 THR 75 HG23 -0.04 0.02 -0.01 -0.04 1.22 1.15 3kviA1 HIS 76 H -0.13 0.26 0.14 -0.55 8.41 8.14 3kviA1 HIS 76 HA 0.04 0.39 0.87 -0.75 4.63 5.17 3kviA1 HIS 76 HB2 0.02 -0.03 0.20 -0.04 3.26 3.41 3kviA1 HIS 76 HB3 0.03 0.07 0.11 -0.04 3.20 3.37 3kviA1 HIS 76 HD2 -0.00 0.00 0.03 -0.04 6.97 6.95 3kviA1 HIS 76 HE1 -0.03 -0.01 -0.12 -0.04 7.75 7.54 3kviA1 THR 77 H 0.11 0.45 -0.02 -0.55 8.28 8.27 3kviA1 THR 77 HA 0.06 0.13 0.50 -0.75 4.39 4.33 3kviA1 THR 77 HB 0.04 0.02 0.03 -0.04 4.32 4.38 3kviA1 THR 77 HG23 0.03 -0.02 -0.20 -0.04 1.22 0.99 3kviA1 ALA 78 H 0.10 0.28 0.17 -0.55 8.40 8.40 3kviA1 ALA 78 HA 0.06 0.08 0.39 -0.75 4.34 4.12 3kviA1 ALA 78 HB3 0.06 0.04 0.00 -0.04 1.41 1.47 3kviA1 ALA 79 H 0.06 0.17 0.13 -0.55 8.40 8.22 3kviA1 ALA 79 HA 0.10 0.21 0.85 -0.75 4.34 4.74 3kviA1 ALA 79 HB3 0.08 0.00 -0.02 -0.04 1.41 1.44 3kviA1 THR 80 H 0.13 0.17 0.14 -0.55 8.28 8.17 3kviA1 THR 80 HA 0.05 0.24 0.75 -0.75 4.39 4.66 3kviA1 THR 80 HB 0.16 -0.09 0.11 -0.04 4.32 4.45 3kviA1 THR 80 HG23 -0.05 0.06 -0.15 -0.04 1.22 1.04 3kviA1 PRO 81 HA 0.05 0.22 0.84 -0.51 4.44 5.03 3kviA1 PRO 81 HB2 0.00 0.14 0.08 -0.04 2.28 2.46 3kviA1 PRO 81 HB3 0.02 -0.01 0.14 -0.04 2.02 2.12 3kviA1 PRO 81 HG2 -0.01 0.04 -0.00 -0.04 2.03 2.01 3kviA1 PRO 81 HG3 0.00 0.01 0.06 -0.04 2.03 2.07 3kviA1 PRO 81 HD2 0.01 0.06 0.28 -0.04 3.68 4.00 3kviA1 PRO 81 HD3 0.03 0.13 0.11 -0.04 3.65 3.87 3kviA1 PRO 82 HA -0.10 0.09 0.34 -0.51 4.44 4.25 3kviA1 PRO 82 HB2 -0.04 -0.00 -0.03 -0.04 2.28 2.17 3kviA1 PRO 82 HB3 -0.08 -0.05 -0.36 -0.04 2.02 1.48 3kviA1 PRO 82 HG2 0.01 0.01 0.03 -0.04 2.03 2.04 3kviA1 PRO 82 HG3 0.01 0.04 -0.16 -0.04 2.03 1.87 3kviA1 PRO 82 HD2 0.01 0.10 0.22 -0.04 3.68 3.97 3kviA1 PRO 82 HD3 0.04 0.24 0.15 -0.04 3.65 4.04 3kviA1 GLY 83 H -0.15 0.71 0.26 -0.55 8.43 8.71 3kviA1 GLY 83 HA2 -0.11 -0.04 0.35 -0.51 4.01 3.71 3kviA1 GLY 83 HA3 -0.07 0.15 0.73 -0.51 4.01 4.31 3kviA1 LEU 84 H -0.10 0.37 -0.17 -0.55 8.37 7.93 3kviA1 LEU 84 HA -0.08 0.10 0.80 -0.75 4.35 4.41 3kviA1 LEU 84 HB2 -0.08 -0.00 0.07 -0.04 1.64 1.59 3kviA1 LEU 84 HB3 -0.06 0.25 0.15 -0.04 1.64 1.94 3kviA1 LEU 84 HG -0.04 0.06 -0.03 -0.04 1.64 1.59 3kviA1 LEU 84 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.93 3kviA1 LEU 84 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 3kviA1 THR 85 H -0.09 0.19 0.15 -0.55 8.28 7.97 3kviA1 THR 85 HA -0.19 0.17 0.70 -0.75 4.39 4.32 3kviA1 THR 85 HB -0.09 -0.01 0.03 -0.04 4.32 4.20 3kviA1 THR 85 HG23 -0.15 -0.02 -0.37 -0.04 1.22 0.64 3kviA1 VAL 86 H -0.16 0.75 0.27 -0.55 8.24 8.55 3kviA1 VAL 86 HA -0.15 0.19 0.79 -0.75 4.13 4.21 3kviA1 VAL 86 HB -0.05 0.03 0.12 -0.04 2.12 2.18 3kviA1 VAL 86 HG13 0.04 -0.03 -0.26 -0.04 0.97 0.69 3kviA1 VAL 86 HG23 -0.28 -0.00 -0.10 -0.04 0.95 0.53 3kviA1 THR 87 H -0.41 0.67 0.37 -0.55 8.28 8.36 3kviA1 THR 87 HA -0.16 0.30 1.09 -0.75 4.39 4.87 3kviA1 THR 87 HB -0.75 -0.07 0.15 -0.04 4.32 3.62 3kviA1 THR 87 HG23 -0.07 -0.01 -0.28 -0.04 1.22 0.82 3kviA1 VAL 88 H -0.04 0.74 0.33 -0.55 8.24 8.73 3kviA1 VAL 88 HA 0.01 0.28 1.12 -0.75 4.13 4.79 3kviA1 VAL 88 HB 0.06 -0.01 0.11 -0.04 2.12 2.24 3kviA1 VAL 88 HG13 0.00 -0.01 -0.21 -0.04 0.97 0.72 3kviA1 VAL 88 HG23 0.06 -0.01 -0.22 -0.04 0.95 0.73 3kviA1 THR 89 H 0.04 0.77 0.38 -0.55 8.28 8.92 3kviA1 THR 89 HA 0.02 0.27 1.02 -0.75 4.39 4.95 3kviA1 THR 89 HB 0.06 -0.06 0.15 -0.04 4.32 4.44 3kviA1 THR 89 HG23 0.06 -0.00 -0.14 -0.04 1.22 1.10 3kviA1 ALA 90 H 0.12 0.83 0.32 -0.55 8.40 9.12 3kviA1 ALA 90 HA 0.14 0.22 0.96 -0.75 4.34 4.91 3kviA1 ALA 90 HB3 -0.09 -0.01 -0.01 -0.04 1.41 1.25 3kviA1 GLU 91 H 0.24 0.80 0.26 -0.55 8.60 9.35 3kviA1 GLU 91 HA 0.20 0.28 0.94 -0.75 4.29 4.96 3kviA1 GLU 91 HB2 0.11 -0.04 -0.01 -0.04 2.09 2.10 3kviA1 GLU 91 HB3 0.12 -0.06 0.21 -0.04 1.99 2.22 3kviA1 GLU 91 HG2 0.05 0.02 -0.33 -0.04 2.34 2.03 3kviA1 GLU 91 HG3 0.07 0.15 -0.23 -0.04 2.34 2.29 3kviA1 LEU 92 H 0.14 0.68 0.25 -0.55 8.37 8.90 3kviA1 LEU 92 HA -0.63 0.06 0.54 -0.75 4.35 3.56 3kviA1 LEU 92 HB2 -0.07 0.07 0.03 -0.04 1.64 1.62 3kviA1 LEU 92 HB3 -0.10 0.01 0.09 -0.04 1.64 1.60 3kviA1 LEU 92 HG -0.41 -0.08 -0.30 -0.04 1.64 0.81 3kviA1 LEU 92 HD13 -1.14 0.07 -0.04 -0.04 0.93 -0.23 3kviA1 LEU 92 HD23 -0.20 -0.00 -0.47 -0.04 0.89 0.18 3kviA1 ARG 93 H -0.43 0.68 0.53 -0.55 8.46 8.69 3kviA1 ARG 93 HA -0.10 0.14 0.88 -0.75 4.34 4.51 3kviA1 ARG 93 HB2 -0.13 0.01 -0.14 -0.04 1.90 1.61 3kviA1 ARG 93 HB3 -0.08 -0.02 -0.05 -0.04 1.80 1.60 3kviA1 ARG 93 HG2 -0.02 0.07 -0.20 -0.04 1.67 1.49 3kviA1 ARG 93 HG3 0.00 -0.05 -0.16 -0.04 1.67 1.42 3kviA1 ARG 93 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 3kviA1 ARG 93 HD3 -0.03 0.04 0.02 -0.04 3.22 3.21 3kviA1 SER 94 H -0.38 0.33 0.35 -0.55 8.46 8.21 3kviA1 SER 94 HA -0.17 0.14 0.63 -0.75 4.49 4.34 3kviA1 SER 94 HB2 -0.12 0.02 -0.02 -0.04 3.95 3.78 3kviA1 SER 94 HB3 -0.11 0.10 -0.14 -0.04 3.93 3.73 3kviA1 VAL 95 H -0.16 0.31 0.10 -0.55 8.24 7.94 3kviA1 VAL 95 HA -0.32 0.24 0.87 -0.75 4.13 4.17 3kviA1 VAL 95 HB -0.20 -0.02 0.13 -0.04 2.12 2.00 3kviA1 VAL 95 HG13 -0.58 0.01 -0.13 -0.04 0.97 0.23 3kviA1 VAL 95 HG23 -0.40 -0.01 -0.23 -0.04 0.95 0.27 3kviA1 GLU 96 H -0.12 0.71 0.03 -0.55 8.60 8.68 3kviA1 GLU 96 HA -0.01 0.12 0.79 -0.75 4.29 4.43 3kviA1 GLY 97 H 0.09 0.20 0.08 -0.55 8.43 8.26 3kviA1 GLY 97 HA2 0.09 0.08 0.35 -0.51 4.01 4.02 3kviA1 GLY 97 HA3 0.05 0.00 0.44 -0.51 4.01 3.99 3kviA1 ARG 98 H 0.04 0.14 0.30 -0.55 8.46 8.40 3kviA1 ARG 98 HA 0.11 0.13 0.54 -0.75 4.34 4.37 3kviA1 ARG 98 HB2 0.03 0.02 0.11 -0.04 1.90 2.02 3kviA1 ARG 98 HB3 0.04 0.04 0.25 -0.04 1.80 2.09 3kviA1 ARG 98 HG2 0.04 0.01 0.03 -0.04 1.67 1.72 3kviA1 ARG 98 HG3 0.03 -0.05 0.11 -0.04 1.67 1.73 3kviA1 ARG 98 HD2 0.03 -0.03 0.03 -0.04 3.22 3.21 3kviA1 ARG 98 HD3 0.02 -0.02 0.05 -0.04 3.22 3.23 3kviA1 ARG 99 H 0.00 0.45 -0.29 -0.55 8.46 8.07 3kviA1 ARG 99 HA -0.03 0.29 0.71 -0.75 4.34 4.56 3kviA1 ARG 99 HB2 -0.04 0.05 0.13 -0.04 1.90 2.00 3kviA1 ARG 99 HB3 -0.05 0.00 -0.03 -0.04 1.80 1.68 3kviA1 ARG 99 HG2 -0.01 0.04 -0.05 -0.04 1.67 1.60 3kviA1 ARG 99 HG3 -0.00 -0.13 -0.04 -0.04 1.67 1.45 3kviA1 ARG 99 HD2 -0.02 0.02 0.02 -0.04 3.22 3.19 3kviA1 ARG 99 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.13 3kviA1 LEU 100 H -0.08 0.64 0.42 -0.55 8.37 8.80 3kviA1 LEU 100 HA -0.37 0.31 1.00 -0.75 4.35 4.53 3kviA1 LEU 100 HB2 -0.12 -0.07 -0.02 -0.04 1.64 1.40 3kviA1 LEU 100 HB3 -1.01 0.02 0.03 -0.04 1.64 0.63 3kviA1 LEU 100 HG -0.45 0.01 -0.20 -0.04 1.64 0.96 3kviA1 LEU 100 HD13 -0.04 -0.01 -0.35 -0.04 0.93 0.49 3kviA1 LEU 100 HD23 -0.47 0.01 -0.10 -0.04 0.89 0.29 3kviA1 SER 101 H -0.63 0.52 0.41 -0.55 8.46 8.22 3kviA1 SER 101 HA -0.05 0.28 1.06 -0.75 4.49 5.02 3kviA1 SER 101 HB2 -0.13 0.02 -0.19 -0.04 3.95 3.60 3kviA1 SER 101 HB3 -0.20 -0.11 0.07 -0.04 3.93 3.65 3kviA1 TRP 102 H 0.32 0.64 0.42 -0.55 7.97 8.80 3kviA1 TRP 102 HA 0.00 0.17 1.20 -0.75 4.62 5.24 3kviA1 TRP 102 HB2 0.07 -0.07 -0.09 -0.04 3.23 3.10 3kviA1 TRP 102 HB3 0.05 0.13 -0.27 -0.04 3.23 3.09 3kviA1 TRP 102 HD1 0.03 -0.02 -0.78 -0.04 7.22 6.41 3kviA1 TRP 102 HE1 -0.02 0.06 -0.18 -0.04 10.20 10.02 3kviA1 TRP 102 HE3 -0.03 0.10 -0.21 -0.04 7.59 7.41 3kviA1 TRP 102 HZ2 -0.09 0.06 -0.20 -0.04 7.44 7.17 3kviA1 TRP 102 HZ3 -0.11 -0.03 -0.27 -0.04 7.13 6.67 3kviA1 TRP 102 HH2 -0.08 0.03 -0.19 -0.04 7.19 6.91 3kviA1 ARG 103 H 0.15 0.58 0.30 -0.55 8.46 8.94 3kviA1 ARG 103 HA 0.12 0.20 1.07 -0.75 4.34 4.97 3kviA1 ARG 103 HB2 0.06 -0.03 0.14 -0.04 1.90 2.03 3kviA1 ARG 103 HB3 0.09 -0.01 0.22 -0.04 1.80 2.05 3kviA1 ARG 103 HG2 0.08 -0.07 -0.13 -0.04 1.67 1.51 3kviA1 ARG 103 HG3 0.07 0.26 0.21 -0.04 1.67 2.17 3kviA1 ARG 103 HD2 0.04 -0.02 0.03 -0.04 3.22 3.24 3kviA1 ARG 103 HD3 0.04 -0.02 0.01 -0.04 3.22 3.22 3kviA1 VAL 104 H 0.12 0.52 0.28 -0.55 8.24 8.61 3kviA1 VAL 104 HA 0.11 0.39 1.15 -0.75 4.13 5.02 3kviA1 VAL 104 HB 0.04 0.02 -0.02 -0.04 2.12 2.12 3kviA1 VAL 104 HG13 0.09 -0.00 -0.18 -0.04 0.97 0.84 3kviA1 VAL 104 HG23 0.07 -0.04 -0.27 -0.04 0.95 0.67 3kviA1 SER 105 H 0.06 0.63 0.43 -0.55 8.46 9.04 3kviA1 SER 105 HA 0.06 0.17 0.99 -0.75 4.49 4.96 3kviA1 SER 105 HB2 0.07 -0.01 0.18 -0.04 3.95 4.15 3kviA1 SER 105 HB3 0.06 0.02 -0.00 -0.04 3.93 3.97 3kviA1 ALA 106 H 0.08 0.55 0.44 -0.55 8.40 8.92 3kviA1 ALA 106 HA 0.02 0.50 1.08 -0.75 4.34 5.18 3kviA1 ALA 106 HB3 0.08 -0.01 -0.13 -0.04 1.41 1.30 3kviA1 HIS 107 H -0.17 0.58 0.42 -0.55 8.41 8.69 3kviA1 HIS 107 HA 0.03 0.11 0.90 -0.75 4.63 4.91 3kviA1 HIS 107 HB2 0.01 0.00 0.04 -0.04 3.26 3.27 3kviA1 HIS 107 HB3 0.02 0.00 -0.12 -0.04 3.20 3.05 3kviA1 HIS 107 HD2 -0.00 0.04 -0.07 -0.04 6.97 6.89 3kviA1 HIS 107 HE1 -0.03 0.06 -0.07 -0.04 7.75 7.67 3kviA1 ASP 108 H 0.12 0.52 0.24 -0.55 8.40 8.73 3kviA1 ASP 108 HA -0.08 0.42 1.16 -0.75 4.63 5.37 3kviA1 ASP 108 HB2 -0.03 0.03 0.06 -0.04 2.71 2.73 3kviA1 ASP 108 HB3 0.01 0.01 -0.09 -0.04 2.70 2.58 3kviA1 GLY 109 H 0.55 0.07 -0.27 -0.55 8.43 8.24 3kviA1 GLY 109 HA2 0.21 0.03 0.26 -0.51 4.01 4.00 3kviA1 GLY 109 HA3 0.07 0.17 0.62 -0.51 4.01 4.36 3kviA1 VAL 110 H 0.07 -0.10 -0.50 -0.55 8.24 7.16 3kviA1 VAL 110 HA 0.02 0.24 0.85 -0.75 4.13 4.48 3kviA1 VAL 110 HB 0.03 -0.05 0.06 -0.04 2.12 2.12 3kviA1 VAL 110 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 3kviA1 VAL 110 HG23 0.01 0.03 -0.10 -0.04 0.95 0.85 3kviA1 ASP 111 H 0.06 -0.02 0.10 -0.55 8.40 7.99 3kviA1 ASP 111 HA 0.03 0.20 0.82 -0.75 4.63 4.92 3kviA1 ASP 111 HB2 0.05 -0.07 -0.06 -0.04 2.71 2.59 3kviA1 ASP 111 HB3 0.05 0.25 -0.07 -0.04 2.70 2.88 3kviA1 GLU 112 H 0.04 0.19 0.13 -0.55 8.60 8.41 3kviA1 GLU 112 HA 0.11 0.10 0.88 -0.75 4.29 4.62 3kviA1 GLU 112 HB2 0.04 0.01 0.17 -0.04 2.09 2.27 3kviA1 GLU 112 HB3 0.05 0.00 0.01 -0.04 1.99 2.01 3kviA1 GLU 112 HG2 0.02 -0.03 0.06 -0.04 2.34 2.35 3kviA1 GLU 112 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 3kviA1 ILE 113 H 0.10 0.62 0.31 -0.55 8.25 8.73 3kviA1 ILE 113 HA 0.09 0.24 1.16 -0.75 4.18 4.92 3kviA1 ILE 113 HB 0.13 0.13 0.08 -0.04 1.89 2.20 3kviA1 ILE 113 HG12 0.09 -0.06 -0.48 -0.04 1.49 1.01 3kviA1 ILE 113 HG13 0.13 0.05 -0.31 -0.04 1.21 1.04 3kviA1 ILE 113 HG23 0.09 0.02 -0.34 -0.04 0.93 0.65 3kviA1 ILE 113 HD13 0.16 -0.00 -0.19 -0.04 0.88 0.81 3kviA1 GLY 114 H 0.08 0.25 0.23 -0.55 8.43 8.45 3kviA1 GLY 114 HA2 0.04 -0.07 0.15 -0.51 4.01 3.63 3kviA1 GLY 114 HA3 0.08 0.38 0.74 -0.51 4.01 4.70 3kviA1 SER 115 H 0.00 0.19 0.35 -0.55 8.46 8.46 3kviA1 SER 115 HA 0.05 0.18 0.63 -0.75 4.49 4.59 3kviA1 SER 115 HB2 0.05 0.17 0.35 -0.04 3.95 4.48 3kviA1 SER 115 HB3 0.05 -0.03 -0.01 -0.04 3.93 3.90 3kviA1 GLY 116 H 0.05 0.77 0.48 -0.55 8.43 9.18 3kviA1 GLY 116 HA2 0.03 -0.02 0.45 -0.51 4.01 3.95 3kviA1 GLY 116 HA3 0.02 0.35 0.99 -0.51 4.01 4.86 3kviA1 THR 117 H 0.06 0.59 0.42 -0.55 8.28 8.81 3kviA1 THR 117 HA 0.13 0.28 1.22 -0.75 4.39 5.27 3kviA1 THR 117 HB 0.08 0.03 0.03 -0.04 4.32 4.42 3kviA1 THR 117 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.09 3kviA1 HIS 118 H 0.25 0.61 0.38 -0.55 8.41 9.10 3kviA1 HIS 118 HA 0.08 0.26 1.01 -0.75 4.63 5.23 3kviA1 HIS 118 HB2 0.06 -0.04 -0.17 -0.04 3.26 3.08 3kviA1 HIS 118 HB3 0.16 -0.04 -0.01 -0.04 3.20 3.28 3kviA1 HIS 118 HD2 -0.16 -0.02 -0.19 -0.04 6.97 6.56 3kviA1 HIS 118 HE1 0.01 -0.12 0.04 -0.04 7.75 7.64 3kviA1 GLU 119 H -0.11 0.49 0.37 -0.55 8.60 8.80 3kviA1 GLU 119 HA -0.01 0.31 1.22 -0.75 4.29 5.06 3kviA1 GLU 119 HB2 -0.03 -0.09 0.09 -0.04 2.09 2.01 3kviA1 GLU 119 HB3 -0.05 0.07 0.01 -0.04 1.99 1.98 3kviA1 GLU 119 HG2 -0.03 0.02 -0.07 -0.04 2.34 2.22 3kviA1 GLU 119 HG3 -0.03 0.07 0.04 -0.04 2.34 2.37 3kviA1 ARG 120 H 0.01 0.74 0.43 -0.55 8.46 9.10 3kviA1 ARG 120 HA -0.07 0.16 1.10 -0.75 4.34 4.77 3kviA1 ARG 120 HB2 0.22 -0.00 -0.10 -0.04 1.90 1.98 3kviA1 ARG 120 HB3 0.05 0.02 -0.05 -0.04 1.80 1.77 3kviA1 ARG 120 HG2 -0.28 0.03 -0.27 -0.04 1.67 1.11 3kviA1 ARG 120 HG3 -0.00 -0.05 -0.47 -0.04 1.67 1.11 3kviA1 ARG 120 HD2 0.01 -0.02 -0.23 -0.04 3.22 2.95 3kviA1 ARG 120 HD3 -0.02 0.05 -0.31 -0.04 3.22 2.90 3kviA1 ALA 121 H -0.01 0.57 0.34 -0.55 8.40 8.75 3kviA1 ALA 121 HA 0.01 0.34 1.02 -0.75 4.34 4.95 3kviA1 ALA 121 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 3kviA1 VAL 122 H 0.05 0.71 0.37 -0.55 8.24 8.83 3kviA1 VAL 122 HA 0.04 0.18 0.81 -0.75 4.13 4.41 3kviA1 VAL 122 HB 0.08 -0.11 0.20 -0.04 2.12 2.25 3kviA1 VAL 122 HG13 0.04 -0.00 -0.03 -0.04 0.97 0.93 3kviA1 VAL 122 HG23 0.22 0.04 -0.01 -0.04 0.95 1.17 3kviA1 ILE 123 H -0.02 0.71 0.30 -0.55 8.25 8.70 3kviA1 ILE 123 HA 0.02 0.22 0.96 -0.75 4.18 4.62 3kviA1 ILE 123 HB -0.08 -0.01 -0.10 -0.04 1.89 1.66 3kviA1 ILE 123 HG12 -0.17 0.01 -0.46 -0.04 1.49 0.83 3kviA1 ILE 123 HG13 -0.10 -0.18 -0.30 -0.04 1.21 0.59 3kviA1 ILE 123 HG23 -0.21 0.04 -0.23 -0.04 0.93 0.49 3kviA1 ILE 123 HD13 -0.53 0.02 -0.21 -0.04 0.88 0.12 3kviA1 HIS 124 H 0.16 0.17 0.11 -0.55 8.41 8.31 3kviA1 HIS 124 HA 0.02 0.26 0.86 -0.75 4.63 5.01 3kviA1 HIS 124 HB2 0.02 0.09 0.08 -0.04 3.26 3.41 3kviA1 HIS 124 HB3 0.05 -0.05 0.20 -0.04 3.20 3.35 3kviA1 HIS 124 HD2 0.01 0.07 0.01 -0.04 6.97 7.01 3kviA1 HIS 124 HE1 0.02 0.01 0.02 -0.04 7.75 7.76 3kviA1 LEU 125 H -0.22 0.86 0.33 -0.55 8.37 8.79 3kviA1 LEU 125 HA 0.07 0.02 0.06 -0.75 4.35 3.75 3kviA1 LEU 125 HB2 -0.09 0.08 0.11 -0.04 1.64 1.70 3kviA1 LEU 125 HB3 0.01 -0.00 -0.03 -0.04 1.64 1.58 3kviA1 LEU 125 HG -0.05 -0.00 -0.39 -0.04 1.64 1.15 3kviA1 LEU 125 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.75 3kviA1 LEU 125 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.75 3kviA1 GLU 126 H -0.04 0.18 0.05 -0.55 8.60 8.24 3kviA1 GLU 126 HA 0.10 0.07 0.45 -0.75 4.29 4.16 3kviA1 GLU 126 HB2 0.19 0.01 0.13 -0.04 2.09 2.37 3kviA1 GLU 126 HB3 0.14 0.04 -0.02 -0.04 1.99 2.11 3kviA1 GLU 126 HG2 0.04 -0.00 0.05 -0.04 2.34 2.38 3kviA1 GLU 126 HG3 0.06 0.04 0.03 -0.04 2.34 2.42 3kviA1 LYS 127 H 0.67 0.10 -0.21 -0.55 8.42 8.43 3kviA1 LYS 127 HA 0.05 0.05 0.42 -0.75 4.32 4.09 3kviA1 LYS 127 HB2 -0.16 -0.03 0.09 -0.04 1.87 1.73 3kviA1 LYS 127 HB3 0.12 0.06 0.06 -0.04 1.79 2.00 3kviA1 LYS 127 HG2 0.02 -0.02 0.03 -0.04 1.46 1.44 3kviA1 LYS 127 HG3 -0.05 0.00 0.03 -0.04 1.46 1.40 3kviA1 LYS 127 HD2 0.08 0.01 -0.11 -0.04 1.69 1.63 3kviA1 LYS 127 HD3 0.02 0.01 -0.05 -0.04 1.68 1.63 3kviA1 LYS 127 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.92 3kviA1 LYS 127 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 3kviA1 PHE 128 H 0.31 0.59 -0.11 -0.55 8.34 8.58 3kviA1 PHE 128 HA 0.03 0.02 0.41 -0.75 4.62 4.33 3kviA1 PHE 128 HB2 0.05 -0.03 0.04 -0.04 3.15 3.17 3kviA1 PHE 128 HB3 0.04 0.10 0.09 -0.04 3.06 3.25 3kviA1 PHE 128 HD2 0.02 0.00 -0.09 -0.04 7.28 7.17 3kviA1 PHE 128 HE2 0.01 0.01 -0.07 -0.04 7.38 7.30 3kviA1 PHE 128 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 3kviA1 ASN 129 H 0.18 0.68 -0.02 -0.55 8.53 8.83 3kviA1 ASN 129 HA -0.07 -0.01 0.41 -0.75 4.76 4.33 3kviA1 ASN 129 HB2 0.06 0.10 0.14 -0.04 2.88 3.15 3kviA1 ASN 129 HB3 0.02 -0.03 0.05 -0.04 2.79 2.79 3kviA1 ASN 129 HD21 0.08 -0.04 -0.07 -0.04 7.03 6.96 3kviA1 ASN 129 HD22 0.06 -0.03 -0.11 -0.04 7.74 7.62 3kviA1 ALA 130 H 0.01 0.44 -0.29 -0.55 8.40 8.02 3kviA1 ALA 130 HA -0.03 0.00 0.39 -0.75 4.34 3.95 3kviA1 ALA 130 HB3 -0.01 0.02 0.09 -0.04 1.41 1.48 3kviA1 LYS 131 H -0.11 0.48 -0.13 -0.55 8.42 8.10 3kviA1 LYS 131 HA -0.08 0.01 0.49 -0.75 4.32 3.98 3kviA1 LYS 131 HB2 -0.30 0.20 0.22 -0.04 1.87 1.95 3kviA1 LYS 131 HB3 -0.15 -0.05 0.01 -0.04 1.79 1.56 3kviA1 LYS 131 HG2 -0.04 -0.05 0.04 -0.04 1.46 1.37 3kviA1 LYS 131 HG3 -0.03 0.18 0.07 -0.04 1.46 1.64 3kviA1 LYS 131 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.66 3kviA1 LYS 131 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.62 3kviA1 LYS 131 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.91 3kviA1 LYS 131 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 3kviA1 VAL 132 H -0.34 0.44 -0.13 -0.55 8.24 7.67 3kviA1 VAL 132 HA -0.20 0.04 0.41 -0.75 4.13 3.62 3kviA1 VAL 132 HB -0.34 -0.04 0.04 -0.04 2.12 1.74 3kviA1 VAL 132 HG13 -0.30 0.11 0.07 -0.04 0.97 0.82 3kviA1 VAL 132 HG23 -0.07 -0.01 -0.14 -0.04 0.95 0.69 3kviA1 ARG 133 H -0.09 0.64 0.00 -0.55 8.46 8.45 3kviA1 ARG 133 HA -0.04 0.01 0.56 -0.75 4.34 4.11 3kviA1 ARG 133 HB2 -0.04 0.08 0.18 -0.04 1.90 2.07 3kviA1 ARG 133 HB3 -0.03 -0.03 0.04 -0.04 1.80 1.74 3kviA1 ARG 133 HG2 -0.03 -0.02 0.07 -0.04 1.67 1.65 3kviA1 ARG 133 HG3 -0.03 0.08 0.07 -0.04 1.67 1.75 3kviA1 ARG 133 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.17 3kviA1 ARG 133 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.14 3kviA1 GLN 134 H -0.06 0.40 -0.37 -0.55 8.47 7.89 3kviA1 GLN 134 HA -0.03 0.05 0.35 -0.75 4.36 3.98 3kviA1 GLN 134 HB2 -0.03 -0.09 0.13 -0.04 2.15 2.13 3kviA1 GLN 134 HB3 -0.04 0.10 0.15 -0.04 2.02 2.19 3kviA1 GLN 134 HG2 -0.06 0.32 0.11 -0.04 2.40 2.74 3kviA1 GLN 134 HG3 -0.03 -0.05 -0.16 -0.04 2.39 2.11 3kviA1 GLN 134 HE21 -0.02 -0.07 0.00 -0.04 6.97 6.84 3kviA1 GLN 134 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.64 3kviA1 LYS 135 H -0.06 0.36 -0.40 -0.55 8.42 7.77 3kviA1 LYS 135 HA -0.03 0.18 0.94 -0.75 4.32 4.66 3kviA1 LYS 135 HB2 -0.03 -0.08 0.17 -0.04 1.87 1.89 3kviA1 LYS 135 HB3 -0.03 -0.04 -0.00 -0.04 1.79 1.67 3kviA1 LYS 135 HG2 -0.07 0.16 0.10 -0.04 1.46 1.61 3kviA1 LYS 135 HG3 -0.04 -0.00 -0.06 -0.04 1.46 1.31 3kviA1 LYS 135 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 3kviA1 LYS 135 HD3 -0.06 -0.04 -0.04 -0.04 1.68 1.50 3kviA1 LYS 135 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 3kviA1 LYS 135 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.95 3kviA1 THR 136 H -0.03 0.39 -0.19 -0.55 8.28 7.90 3kviA1 THR 136 HA -0.02 0.05 0.63 -0.75 4.39 4.30 3kviA1 THR 136 HB -0.02 0.05 0.21 -0.04 4.32 4.52 3kviA1 THR 136 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 3kviA1 PRO 137 HA -0.01 0.12 0.13 -0.51 4.44 4.17 3kviA1 PRO 137 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.29 3kviA1 PRO 137 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 3kviA1 PRO 137 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 3kviA1 PRO 137 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 3kviA1 PRO 137 HD2 -0.01 0.03 0.17 -0.04 3.68 3.83 3kviA1 PRO 137 HD3 -0.01 0.24 0.25 -0.04 3.65 4.09