============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 10 0.840 -9.075 -20.943 -6.502 -99.200 -91.000 TRP 11 1.040 -6.833 -19.515 -1.864 -99.200 -91.000 TRP6 11 1.020 -4.537 -19.549 -2.565 -99.200 -91.000 PHE 14 1.000 -7.344 -21.988 7.647 -99.200 -91.000 PHE 17 1.000 -3.009 -16.564 0.941 -99.200 -91.000 HIS 19 0.900 -5.499 -8.028 2.999 -99.200 -91.000 PHE 29 1.000 4.927 -10.053 6.830 -99.200 -91.000 PHE 35 1.000 -5.098 -1.313 5.649 -99.200 -91.000 TYR 37 0.840 -1.565 -3.953 0.750 -99.200 -91.000 HIS 38 0.900 3.301 -10.935 -1.848 -99.200 -91.000 PHE 42 1.000 3.705 0.365 1.244 -99.200 -91.000 TYR 57 0.840 2.920 4.549 3.938 -99.200 -91.000 HIS 62 0.900 -12.827 6.486 -1.839 -99.200 -91.000 TYR 66 0.840 -3.076 8.444 -4.969 -99.200 -91.000 HIS 71 0.900 -2.197 12.667 0.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6aA2 GLY 1 HA2 0.00 -0.03 0.09 -0.51 4.01 3.56 1x6aA2 GLY 1 HA3 0.00 -0.11 0.20 -0.51 4.01 3.59 1x6aA2 SER 2 H 0.00 0.04 0.07 -0.55 8.46 8.03 1x6aA2 SER 2 HA 0.00 -0.03 0.38 -0.75 4.49 4.09 1x6aA2 SER 2 HB2 0.00 -0.01 0.10 -0.04 3.95 4.00 1x6aA2 SER 2 HB3 0.00 -0.04 0.07 -0.04 3.93 3.92 1x6aA2 SER 3 H 0.00 0.21 0.11 -0.55 8.46 8.24 1x6aA2 SER 3 HA 0.00 0.12 0.53 -0.75 4.49 4.38 1x6aA2 SER 3 HB2 0.00 -0.08 0.06 -0.04 3.95 3.90 1x6aA2 SER 3 HB3 0.00 0.23 -0.05 -0.04 3.93 4.06 1x6aA2 GLY 4 H 0.01 0.33 0.20 -0.55 8.43 8.42 1x6aA2 GLY 4 HA2 0.01 0.04 0.39 -0.51 4.01 3.95 1x6aA2 GLY 4 HA3 0.01 0.08 0.35 -0.51 4.01 3.94 1x6aA2 SER 5 H 0.02 0.33 0.20 -0.55 8.46 8.45 1x6aA2 SER 5 HA 0.01 0.14 0.67 -0.75 4.49 4.56 1x6aA2 SER 5 HB2 0.00 0.08 -0.25 -0.04 3.95 3.74 1x6aA2 SER 5 HB3 0.01 0.03 -0.06 -0.04 3.93 3.87 1x6aA2 SER 6 H 0.01 0.12 0.18 -0.55 8.46 8.23 1x6aA2 SER 6 HA 0.07 0.12 0.58 -0.75 4.49 4.51 1x6aA2 SER 6 HB2 -0.01 0.09 0.05 -0.04 3.95 4.04 1x6aA2 SER 6 HB3 0.03 -0.00 0.09 -0.04 3.93 4.01 1x6aA2 GLY 7 H -0.01 -0.12 0.00 -0.55 8.43 7.75 1x6aA2 GLY 7 HA2 -0.03 -0.04 0.27 -0.51 4.01 3.70 1x6aA2 GLY 7 HA3 -0.02 0.14 0.46 -0.51 4.01 4.08 1x6aA2 LYS 8 H -0.06 0.05 0.13 -0.55 8.42 7.98 1x6aA2 LYS 8 HA -0.10 0.02 0.48 -0.75 4.32 3.97 1x6aA2 LYS 8 HB2 -0.05 -0.05 0.14 -0.04 1.87 1.88 1x6aA2 LYS 8 HB3 -0.06 0.06 0.10 -0.04 1.79 1.85 1x6aA2 LYS 8 HG2 -0.03 -0.00 0.06 -0.04 1.46 1.44 1x6aA2 LYS 8 HG3 -0.06 0.13 0.07 -0.04 1.46 1.55 1x6aA2 LYS 8 HD2 -0.03 0.02 0.06 -0.04 1.69 1.70 1x6aA2 LYS 8 HD3 -0.06 -0.16 0.16 -0.04 1.68 1.58 1x6aA2 LYS 8 HE2 -0.04 -0.01 0.03 -0.04 2.99 2.93 1x6aA2 LYS 8 HE3 -0.03 0.01 0.03 -0.04 2.99 2.96 1x6aA2 ASP 9 H -0.12 0.02 0.14 -0.55 8.40 7.90 1x6aA2 ASP 9 HA -0.43 0.14 0.40 -0.75 4.63 4.00 1x6aA2 ASP 9 HB2 -0.06 0.01 0.14 -0.04 2.71 2.76 1x6aA2 ASP 9 HB3 -0.03 0.00 0.02 -0.04 2.70 2.66 1x6aA2 TYR 10 H -0.24 0.11 0.08 -0.55 8.29 7.68 1x6aA2 TYR 10 HA -0.18 0.16 0.62 -0.75 4.56 4.40 1x6aA2 TYR 10 HB2 -0.38 -0.03 0.20 -0.04 3.06 2.82 1x6aA2 TYR 10 HB3 -0.20 0.14 -0.02 -0.04 2.98 2.86 1x6aA2 TYR 10 HD2 -0.69 -0.04 -0.07 -0.04 7.15 6.32 1x6aA2 TYR 10 HE2 0.01 0.02 0.02 -0.04 6.85 6.87 1x6aA2 TRP 11 H 0.07 0.10 0.04 -0.55 7.97 7.64 1x6aA2 TRP 11 HA 0.07 0.23 0.79 -0.75 4.62 4.95 1x6aA2 TRP 11 HB2 -0.08 0.01 0.07 -0.04 3.23 3.20 1x6aA2 TRP 11 HB3 -0.04 -0.11 0.17 -0.04 3.23 3.21 1x6aA2 TRP 11 HD1 -0.02 -0.09 -0.03 -0.04 7.22 7.04 1x6aA2 TRP 11 HE1 0.20 0.06 -0.01 -0.04 10.20 10.41 1x6aA2 TRP 11 HE3 0.21 -0.12 0.12 -0.04 7.59 7.76 1x6aA2 TRP 11 HZ2 0.22 0.11 0.08 -0.04 7.44 7.81 1x6aA2 TRP 11 HZ3 0.08 -0.03 0.06 -0.04 7.13 7.20 1x6aA2 TRP 11 HH2 0.11 -0.03 0.09 -0.04 7.19 7.32 1x6aA2 GLY 12 H 0.20 0.07 0.12 -0.55 8.43 8.28 1x6aA2 GLY 12 HA2 -0.28 0.05 0.21 -0.51 4.01 3.48 1x6aA2 GLY 12 HA3 -0.04 0.16 0.52 -0.51 4.01 4.15 1x6aA2 LYS 13 H 0.17 0.02 0.11 -0.55 8.42 8.17 1x6aA2 LYS 13 HA 0.05 0.14 0.64 -0.75 4.32 4.40 1x6aA2 LYS 13 HB2 0.22 -0.00 0.14 -0.04 1.87 2.19 1x6aA2 LYS 13 HB3 0.16 -0.00 0.14 -0.04 1.79 2.05 1x6aA2 LYS 13 HG2 0.08 0.03 0.01 -0.04 1.46 1.53 1x6aA2 LYS 13 HG3 0.08 0.03 0.01 -0.04 1.46 1.54 1x6aA2 LYS 13 HD2 0.04 -0.01 -0.08 -0.04 1.69 1.61 1x6aA2 LYS 13 HD3 0.09 0.01 -0.13 -0.04 1.68 1.61 1x6aA2 LYS 13 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1x6aA2 LYS 13 HE3 0.05 0.01 -0.04 -0.04 2.99 2.97 1x6aA2 PHE 14 H 0.14 0.27 0.10 -0.55 8.34 8.31 1x6aA2 PHE 14 HA 0.06 0.09 0.55 -0.75 4.62 4.57 1x6aA2 PHE 14 HB2 0.04 0.00 0.21 -0.04 3.15 3.37 1x6aA2 PHE 14 HB3 0.03 0.01 0.12 -0.04 3.06 3.18 1x6aA2 PHE 14 HD2 0.02 0.03 0.02 -0.04 7.28 7.31 1x6aA2 PHE 14 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 1x6aA2 PHE 14 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1x6aA2 GLY 15 H 0.25 0.48 0.12 -0.55 8.43 8.74 1x6aA2 GLY 15 HA2 0.11 0.15 0.68 -0.51 4.01 4.45 1x6aA2 GLY 15 HA3 0.10 0.03 0.22 -0.51 4.01 3.85 1x6aA2 GLU 16 H 0.04 0.13 0.13 -0.55 8.60 8.36 1x6aA2 GLU 16 HA 0.06 0.11 0.63 -0.75 4.29 4.33 1x6aA2 GLU 16 HB2 -0.14 -0.01 0.03 -0.04 2.09 1.93 1x6aA2 GLU 16 HB3 -0.24 0.03 0.03 -0.04 1.99 1.77 1x6aA2 GLU 16 HG2 -0.23 0.02 -0.01 -0.04 2.34 2.08 1x6aA2 GLU 16 HG3 -0.06 0.04 -0.05 -0.04 2.34 2.22 1x6aA2 PHE 17 H 0.12 0.21 0.16 -0.55 8.34 8.27 1x6aA2 PHE 17 HA -0.12 0.14 0.66 -0.75 4.62 4.54 1x6aA2 PHE 17 HB2 -0.23 0.00 -0.13 -0.04 3.15 2.75 1x6aA2 PHE 17 HB3 -0.23 -0.01 -0.37 -0.04 3.06 2.41 1x6aA2 PHE 17 HD2 -0.33 0.04 -0.66 -0.04 7.28 6.28 1x6aA2 PHE 17 HE2 -1.35 0.09 -0.02 -0.04 7.38 6.06 1x6aA2 PHE 17 HZ -0.74 -0.06 0.03 -0.04 7.32 6.51 1x6aA2 CYS 18 H -0.19 0.75 0.16 -0.55 8.50 8.68 1x6aA2 CYS 18 HA -0.26 0.18 0.68 -0.75 4.58 4.42 1x6aA2 CYS 18 HB2 -1.63 0.02 0.15 -0.04 2.97 1.47 1x6aA2 CYS 18 HB3 -0.50 0.09 0.24 -0.04 2.97 2.76 1x6aA2 HIS 19 H -0.09 0.57 0.36 -0.55 8.41 8.70 1x6aA2 HIS 19 HA -0.11 0.06 0.31 -0.75 4.63 4.14 1x6aA2 HIS 19 HB2 -0.56 -0.02 0.21 -0.04 3.26 2.85 1x6aA2 HIS 19 HB3 -0.09 0.05 0.06 -0.04 3.20 3.17 1x6aA2 HIS 19 HD2 -0.23 0.18 0.17 -0.04 6.97 7.06 1x6aA2 HIS 19 HE1 -0.05 0.02 0.04 -0.04 7.75 7.72 1x6aA2 GLY 20 H 0.36 0.05 -0.17 -0.55 8.43 8.13 1x6aA2 GLY 20 HA2 0.21 0.08 0.27 -0.51 4.01 4.06 1x6aA2 GLY 20 HA3 0.26 0.02 0.27 -0.51 4.01 4.05 1x6aA2 CYS 21 H 0.09 0.26 -0.27 -0.55 8.50 8.02 1x6aA2 CYS 21 HA 0.09 0.22 0.87 -0.75 4.58 5.01 1x6aA2 CYS 21 HB2 0.12 0.04 0.09 -0.04 2.97 3.18 1x6aA2 CYS 21 HB3 0.13 -0.02 -0.08 -0.04 2.97 2.96 1x6aA2 SER 22 H 0.05 0.42 0.07 -0.55 8.46 8.45 1x6aA2 SER 22 HA -0.01 -0.04 0.21 -0.75 4.49 3.90 1x6aA2 SER 22 HB2 0.13 0.16 0.13 -0.04 3.95 4.33 1x6aA2 SER 22 HB3 0.02 -0.07 0.13 -0.04 3.93 3.97 1x6aA2 LEU 23 H 0.11 0.12 -0.09 -0.55 8.37 7.96 1x6aA2 LEU 23 HA 0.14 0.17 0.85 -0.75 4.35 4.76 1x6aA2 LEU 23 HB2 0.22 -0.08 -0.05 -0.04 1.64 1.68 1x6aA2 LEU 23 HB3 0.13 0.05 0.03 -0.04 1.64 1.80 1x6aA2 LEU 23 HG 0.17 0.15 -0.38 -0.04 1.64 1.54 1x6aA2 LEU 23 HD13 0.13 -0.02 -0.04 -0.04 0.93 0.96 1x6aA2 LEU 23 HD23 0.27 0.05 -0.02 -0.04 0.89 1.16 1x6aA2 LEU 24 H -0.47 0.17 0.13 -0.55 8.37 7.65 1x6aA2 LEU 24 HA -1.01 0.11 0.46 -0.75 4.35 3.16 1x6aA2 LEU 24 HB2 -1.43 -0.01 0.10 -0.04 1.64 0.26 1x6aA2 LEU 24 HB3 -0.33 -0.02 0.12 -0.04 1.64 1.38 1x6aA2 LEU 24 HG -0.21 0.16 -0.16 -0.04 1.64 1.38 1x6aA2 LEU 24 HD13 -0.41 0.02 0.02 -0.04 0.93 0.52 1x6aA2 LEU 24 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.74 1x6aA2 MET 25 H -0.10 0.31 0.26 -0.55 8.47 8.38 1x6aA2 MET 25 HA -0.00 0.13 0.81 -0.75 4.52 4.70 1x6aA2 MET 25 HB2 0.13 0.01 -0.00 -0.04 2.15 2.25 1x6aA2 MET 25 HB3 0.27 -0.02 0.03 -0.04 2.03 2.27 1x6aA2 MET 25 HG2 0.09 0.06 0.00 -0.04 2.63 2.75 1x6aA2 MET 25 HG3 0.33 0.04 -0.14 -0.04 2.56 2.74 1x6aA2 MET 25 HE3 -0.21 0.01 -0.34 -0.04 2.10 1.52 1x6aA2 THR 26 H -0.03 0.08 0.17 -0.55 8.28 7.95 1x6aA2 THR 26 HA 0.00 0.17 0.70 -0.75 4.39 4.52 1x6aA2 THR 26 HB -0.01 0.01 0.14 -0.04 4.32 4.42 1x6aA2 THR 26 HG23 -0.02 0.01 -0.19 -0.04 1.22 0.98 1x6aA2 GLY 27 H 0.02 0.05 0.12 -0.55 8.43 8.07 1x6aA2 GLY 27 HA2 -0.01 0.15 0.63 -0.51 4.01 4.27 1x6aA2 GLY 27 HA3 -0.02 0.03 0.34 -0.51 4.01 3.85 1x6aA2 PRO 28 HA -0.28 0.08 0.46 -0.51 4.44 4.19 1x6aA2 PRO 28 HB2 -0.17 0.10 0.07 -0.04 2.28 2.23 1x6aA2 PRO 28 HB3 -0.17 0.03 0.13 -0.04 2.02 1.97 1x6aA2 PRO 28 HG2 -0.05 0.01 0.05 -0.04 2.03 1.99 1x6aA2 PRO 28 HG3 -0.06 0.05 0.08 -0.04 2.03 2.06 1x6aA2 PRO 28 HD2 -0.03 0.08 0.23 -0.04 3.68 3.91 1x6aA2 PRO 28 HD3 -0.05 0.15 0.18 -0.04 3.65 3.89 1x6aA2 PHE 29 H -0.75 0.18 0.20 -0.55 8.34 7.41 1x6aA2 PHE 29 HA 0.07 0.10 0.75 -0.75 4.62 4.78 1x6aA2 PHE 29 HB2 0.01 0.03 -0.04 -0.04 3.15 3.10 1x6aA2 PHE 29 HB3 0.07 0.03 -0.17 -0.04 3.06 2.95 1x6aA2 PHE 29 HD2 -0.01 0.05 -0.32 -0.04 7.28 6.95 1x6aA2 PHE 29 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.25 1x6aA2 PHE 29 HZ -0.02 0.02 -0.05 -0.04 7.32 7.23 1x6aA2 MET 30 H 0.20 0.67 0.29 -0.55 8.47 9.09 1x6aA2 MET 30 HA -0.03 0.13 0.87 -0.75 4.52 4.73 1x6aA2 MET 30 HB2 -0.03 -0.06 -0.06 -0.04 2.15 1.97 1x6aA2 MET 30 HB3 -0.24 -0.00 -0.06 -0.04 2.03 1.68 1x6aA2 MET 30 HG2 -0.13 0.00 0.02 -0.04 2.63 2.48 1x6aA2 MET 30 HG3 -0.24 0.00 -0.11 -0.04 2.56 2.17 1x6aA2 MET 30 HE3 -0.07 -0.02 -0.16 -0.04 2.10 1.82 1x6aA2 VAL 31 H -0.05 0.23 0.16 -0.55 8.24 8.02 1x6aA2 VAL 31 HA -0.04 0.33 0.98 -0.75 4.13 4.64 1x6aA2 VAL 31 HB 0.02 -0.03 0.10 -0.04 2.12 2.17 1x6aA2 VAL 31 HG13 -0.04 0.00 -0.09 -0.04 0.97 0.80 1x6aA2 VAL 31 HG23 0.22 0.01 -0.13 -0.04 0.95 1.01 1x6aA2 ALA 32 H -0.03 0.53 0.10 -0.55 8.40 8.45 1x6aA2 ALA 32 HA 0.05 0.11 0.69 -0.75 4.34 4.43 1x6aA2 ALA 32 HB3 -0.26 0.03 -0.16 -0.04 1.41 0.98 1x6aA2 GLY 33 H 0.17 0.21 0.12 -0.55 8.43 8.38 1x6aA2 GLY 33 HA2 0.04 0.07 0.33 -0.51 4.01 3.94 1x6aA2 GLY 33 HA3 0.19 0.10 0.40 -0.51 4.01 4.19 1x6aA2 GLU 34 H -0.16 0.01 -0.47 -0.55 8.60 7.43 1x6aA2 GLU 34 HA -0.22 -0.00 0.21 -0.75 4.29 3.53 1x6aA2 GLU 34 HB2 -0.54 0.16 0.21 -0.04 2.09 1.89 1x6aA2 GLU 34 HB3 -0.25 -0.02 0.14 -0.04 1.99 1.82 1x6aA2 GLU 34 HG2 -0.14 -0.04 -0.09 -0.04 2.34 2.03 1x6aA2 GLU 34 HG3 -0.21 -0.02 -0.55 -0.04 2.34 1.52 1x6aA2 PHE 35 H -0.43 0.38 -0.38 -0.55 8.34 7.36 1x6aA2 PHE 35 HA -0.30 0.14 0.64 -0.75 4.62 4.35 1x6aA2 PHE 35 HB2 0.09 0.05 0.01 -0.04 3.15 3.27 1x6aA2 PHE 35 HB3 -0.43 -0.08 0.10 -0.04 3.06 2.61 1x6aA2 PHE 35 HD2 -0.00 0.00 -0.01 -0.04 7.28 7.22 1x6aA2 PHE 35 HE2 0.04 -0.05 0.02 -0.04 7.38 7.35 1x6aA2 PHE 35 HZ 0.04 -0.02 0.03 -0.04 7.32 7.33 1x6aA2 LYS 36 H -0.61 0.18 0.19 -0.55 8.42 7.62 1x6aA2 LYS 36 HA -0.18 0.27 1.01 -0.75 4.32 4.67 1x6aA2 LYS 36 HB2 -0.32 0.04 -0.15 -0.04 1.87 1.40 1x6aA2 LYS 36 HB3 -0.35 0.01 0.14 -0.04 1.79 1.55 1x6aA2 LYS 36 HG2 -0.47 -0.05 -0.20 -0.04 1.46 0.70 1x6aA2 LYS 36 HG3 -0.40 0.07 -0.06 -0.04 1.46 1.03 1x6aA2 LYS 36 HD2 -0.55 -0.03 -0.06 -0.04 1.69 1.01 1x6aA2 LYS 36 HD3 -1.91 -0.02 -0.11 -0.04 1.68 -0.40 1x6aA2 LYS 36 HE2 -0.44 -0.01 -0.11 -0.04 2.99 2.39 1x6aA2 LYS 36 HE3 -0.31 0.04 -0.11 -0.04 2.99 2.56 1x6aA2 TYR 37 H 0.01 0.77 0.30 -0.55 8.29 8.82 1x6aA2 TYR 37 HA -0.09 -0.04 0.88 -0.75 4.56 4.56 1x6aA2 TYR 37 HB2 0.01 0.03 -0.13 -0.04 3.06 2.92 1x6aA2 TYR 37 HB3 0.06 0.08 -0.12 -0.04 2.98 2.96 1x6aA2 TYR 37 HD2 0.02 -0.05 -0.12 -0.04 7.15 6.97 1x6aA2 TYR 37 HE2 0.06 0.06 -0.08 -0.04 6.85 6.84 1x6aA2 HIS 38 H 0.00 0.07 0.14 -0.55 8.41 8.08 1x6aA2 HIS 38 HA 0.13 0.17 0.65 -0.75 4.63 4.82 1x6aA2 HIS 38 HB2 0.10 -0.07 -0.01 -0.04 3.26 3.24 1x6aA2 HIS 38 HB3 0.08 0.07 0.07 -0.04 3.20 3.38 1x6aA2 HIS 38 HD2 0.09 0.07 -0.04 -0.04 6.97 7.05 1x6aA2 HIS 38 HE1 0.02 0.08 -0.14 -0.04 7.75 7.67 1x6aA2 PRO 39 HA 0.16 0.08 0.24 -0.51 4.44 4.42 1x6aA2 PRO 39 HB2 0.08 0.09 0.04 -0.04 2.28 2.45 1x6aA2 PRO 39 HB3 0.08 0.03 0.08 -0.04 2.02 2.16 1x6aA2 PRO 39 HG2 0.06 0.03 0.08 -0.04 2.03 2.16 1x6aA2 PRO 39 HG3 0.04 0.08 -0.01 -0.04 2.03 2.10 1x6aA2 PRO 39 HD2 0.15 0.16 0.24 -0.04 3.68 4.19 1x6aA2 PRO 39 HD3 0.12 0.09 0.13 -0.04 3.65 3.96 1x6aA2 GLU 40 H 0.12 0.12 -0.23 -0.55 8.60 8.06 1x6aA2 GLU 40 HA 0.07 0.11 0.25 -0.75 4.29 3.97 1x6aA2 GLU 40 HB2 0.08 -0.04 -0.03 -0.04 2.09 2.07 1x6aA2 GLU 40 HB3 0.06 0.07 0.03 -0.04 1.99 2.11 1x6aA2 GLU 40 HG2 0.04 0.05 0.01 -0.04 2.34 2.39 1x6aA2 GLU 40 HG3 0.05 -0.08 -0.00 -0.04 2.34 2.27 1x6aA2 CYS 41 H 0.17 0.36 -0.74 -0.55 8.50 7.74 1x6aA2 CYS 41 HA 0.06 0.20 0.69 -0.75 4.58 4.77 1x6aA2 CYS 41 HB2 0.20 -0.09 0.03 -0.04 2.97 3.07 1x6aA2 CYS 41 HB3 0.13 -0.08 0.04 -0.04 2.97 3.02 1x6aA2 PHE 42 H 0.19 0.53 -0.19 -0.55 8.34 8.31 1x6aA2 PHE 42 HA -0.20 0.08 0.68 -0.75 4.62 4.42 1x6aA2 PHE 42 HB2 -0.01 -0.04 -0.13 -0.04 3.15 2.94 1x6aA2 PHE 42 HB3 -0.03 0.07 0.16 -0.04 3.06 3.22 1x6aA2 PHE 42 HD2 -0.18 0.01 -0.19 -0.04 7.28 6.88 1x6aA2 PHE 42 HE2 -0.31 0.02 -0.18 -0.04 7.38 6.86 1x6aA2 PHE 42 HZ -1.75 -0.03 -0.14 -0.04 7.32 5.36 1x6aA2 ALA 43 H -0.21 0.34 -0.10 -0.55 8.40 7.88 1x6aA2 ALA 43 HA -0.12 0.14 0.67 -0.75 4.34 4.27 1x6aA2 ALA 43 HB3 -0.04 0.04 -0.43 -0.04 1.41 0.94 1x6aA2 CYS 44 H -0.07 0.66 -0.03 -0.55 8.50 8.52 1x6aA2 CYS 44 HA -0.05 0.13 0.39 -0.75 4.58 4.30 1x6aA2 CYS 44 HB2 0.01 0.07 0.05 -0.04 2.97 3.06 1x6aA2 CYS 44 HB3 0.02 -0.11 0.12 -0.04 2.97 2.96 1x6aA2 MET 45 H -0.09 0.71 0.41 -0.55 8.47 8.95 1x6aA2 MET 45 HA -0.06 0.11 0.18 -0.75 4.52 4.01 1x6aA2 MET 45 HB2 -0.25 0.01 0.25 -0.04 2.15 2.12 1x6aA2 MET 45 HB3 -0.16 -0.08 0.07 -0.04 2.03 1.82 1x6aA2 MET 45 HG2 -0.03 0.03 0.02 -0.04 2.63 2.61 1x6aA2 MET 45 HG3 -0.09 0.04 0.10 -0.04 2.56 2.57 1x6aA2 MET 45 HE3 -0.04 -0.01 -0.04 -0.04 2.10 1.97 1x6aA2 SER 46 H 0.19 -0.08 -0.31 -0.55 8.46 7.72 1x6aA2 SER 46 HA 0.08 0.20 0.63 -0.75 4.49 4.65 1x6aA2 SER 46 HB2 0.16 0.05 0.03 -0.04 3.95 4.15 1x6aA2 SER 46 HB3 0.15 -0.14 0.12 -0.04 3.93 4.02 1x6aA2 CYS 47 H 0.05 -0.06 0.01 -0.55 8.50 7.96 1x6aA2 CYS 47 HA 0.02 0.18 0.40 -0.75 4.58 4.43 1x6aA2 CYS 47 HB2 0.01 0.07 0.15 -0.04 2.97 3.15 1x6aA2 CYS 47 HB3 0.02 -0.02 0.08 -0.04 2.97 3.01 1x6aA2 LYS 48 H 0.01 0.53 -0.31 -0.55 8.42 8.10 1x6aA2 LYS 48 HA -0.01 0.09 0.10 -0.75 4.32 3.74 1x6aA2 LYS 48 HB2 0.01 0.10 -0.27 -0.04 1.87 1.67 1x6aA2 LYS 48 HB3 0.01 -0.05 0.06 -0.04 1.79 1.76 1x6aA2 LYS 48 HG2 0.01 -0.03 -0.07 -0.04 1.46 1.33 1x6aA2 LYS 48 HG3 0.00 -0.03 -0.05 -0.04 1.46 1.34 1x6aA2 LYS 48 HD2 0.00 0.04 -0.21 -0.04 1.69 1.48 1x6aA2 LYS 48 HD3 0.01 0.08 -0.34 -0.04 1.68 1.39 1x6aA2 LYS 48 HE2 0.01 -0.09 -0.02 -0.04 2.99 2.84 1x6aA2 LYS 48 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1x6aA2 VAL 49 H 0.00 -0.03 -0.68 -0.55 8.24 6.98 1x6aA2 VAL 49 HA 0.00 0.08 0.39 -0.75 4.13 3.85 1x6aA2 VAL 49 HB 0.01 0.04 0.04 -0.04 2.12 2.17 1x6aA2 VAL 49 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 1x6aA2 VAL 49 HG23 0.01 0.04 0.03 -0.04 0.95 0.99 1x6aA2 ILE 50 H 0.01 0.07 0.18 -0.55 8.25 7.96 1x6aA2 ILE 50 HA -0.00 0.18 0.58 -0.75 4.18 4.18 1x6aA2 ILE 50 HB 0.03 -0.09 0.10 -0.04 1.89 1.89 1x6aA2 ILE 50 HG12 0.02 -0.04 0.10 -0.04 1.49 1.52 1x6aA2 ILE 50 HG13 0.03 -0.06 0.01 -0.04 1.21 1.16 1x6aA2 ILE 50 HG23 0.07 0.08 -0.01 -0.04 0.93 1.03 1x6aA2 ILE 50 HD13 0.03 0.04 -0.08 -0.04 0.88 0.83 1x6aA2 ILE 51 H 0.00 0.75 0.34 -0.55 8.25 8.80 1x6aA2 ILE 51 HA 0.01 0.05 0.65 -0.75 4.18 4.13 1x6aA2 ILE 51 HB -0.29 0.08 -0.14 -0.04 1.89 1.51 1x6aA2 ILE 51 HG12 -0.23 0.01 -0.33 -0.04 1.49 0.90 1x6aA2 ILE 51 HG13 -0.64 -0.01 -0.41 -0.04 1.21 0.12 1x6aA2 ILE 51 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.73 1x6aA2 ILE 51 HD13 -0.07 -0.01 -0.18 -0.04 0.88 0.57 1x6aA2 GLU 52 H 0.13 0.16 0.13 -0.55 8.60 8.46 1x6aA2 GLU 52 HA 0.12 0.22 0.78 -0.75 4.29 4.66 1x6aA2 GLU 52 HB2 0.07 0.02 -0.07 -0.04 2.09 2.08 1x6aA2 GLU 52 HB3 0.07 -0.16 -0.01 -0.04 1.99 1.84 1x6aA2 GLU 52 HG2 0.06 0.03 0.04 -0.04 2.34 2.43 1x6aA2 GLU 52 HG3 0.06 0.09 -0.34 -0.04 2.34 2.11 1x6aA2 ASP 53 H 0.07 0.22 0.14 -0.55 8.40 8.29 1x6aA2 ASP 53 HA 0.11 0.14 0.43 -0.75 4.63 4.56 1x6aA2 ASP 53 HB2 0.02 0.01 0.15 -0.04 2.71 2.84 1x6aA2 ASP 53 HB3 0.03 0.02 0.06 -0.04 2.70 2.77 1x6aA2 GLY 54 H 0.08 -0.06 -0.51 -0.55 8.43 7.40 1x6aA2 GLY 54 HA2 0.06 0.20 0.71 -0.51 4.01 4.47 1x6aA2 GLY 54 HA3 0.05 0.00 0.26 -0.51 4.01 3.81 1x6aA2 ASP 55 H 0.13 0.45 -0.21 -0.55 8.40 8.23 1x6aA2 ASP 55 HA 0.07 0.16 0.81 -0.75 4.63 4.91 1x6aA2 ASP 55 HB2 0.07 0.03 0.01 -0.04 2.71 2.78 1x6aA2 ASP 55 HB3 0.12 -0.16 0.15 -0.04 2.70 2.76 1x6aA2 ALA 56 H 0.07 0.12 0.17 -0.55 8.40 8.21 1x6aA2 ALA 56 HA 0.05 0.20 0.69 -0.75 4.34 4.52 1x6aA2 ALA 56 HB3 0.03 0.01 0.13 -0.04 1.41 1.53 1x6aA2 TYR 57 H -0.03 0.35 0.26 -0.55 8.29 8.32 1x6aA2 TYR 57 HA -0.02 0.00 0.86 -0.75 4.56 4.65 1x6aA2 TYR 57 HB2 -0.15 0.12 0.05 -0.04 3.06 3.04 1x6aA2 TYR 57 HB3 -0.04 -0.00 -0.24 -0.04 2.98 2.66 1x6aA2 TYR 57 HD2 0.10 0.08 -0.19 -0.04 7.15 7.09 1x6aA2 TYR 57 HE2 0.17 0.02 -0.06 -0.04 6.85 6.94 1x6aA2 ALA 58 H 0.15 0.66 0.11 -0.55 8.40 8.77 1x6aA2 ALA 58 HA -0.20 0.13 0.74 -0.75 4.34 4.25 1x6aA2 ALA 58 HB3 -0.33 0.01 -0.10 -0.04 1.41 0.95 1x6aA2 LEU 59 H -0.04 0.16 0.15 -0.55 8.37 8.09 1x6aA2 LEU 59 HA 0.07 0.16 0.97 -0.75 4.35 4.80 1x6aA2 LEU 59 HB2 0.25 -0.09 0.09 -0.04 1.64 1.85 1x6aA2 LEU 59 HB3 0.13 0.06 0.03 -0.04 1.64 1.82 1x6aA2 LEU 59 HG 0.08 0.16 0.25 -0.04 1.64 2.10 1x6aA2 LEU 59 HD13 0.21 -0.04 -0.04 -0.04 0.93 1.02 1x6aA2 LEU 59 HD23 0.33 -0.00 0.01 -0.04 0.89 1.19 1x6aA2 VAL 60 H 0.02 0.51 0.34 -0.55 8.24 8.56 1x6aA2 VAL 60 HA 0.07 0.14 0.85 -0.75 4.13 4.44 1x6aA2 VAL 60 HB 0.01 0.08 0.01 -0.04 2.12 2.18 1x6aA2 VAL 60 HG13 0.08 -0.03 0.03 -0.04 0.97 1.01 1x6aA2 VAL 60 HG23 0.18 0.02 -0.25 -0.04 0.95 0.85 1x6aA2 GLN 61 H 0.00 0.12 0.14 -0.55 8.47 8.19 1x6aA2 GLN 61 HA 0.05 0.08 0.42 -0.75 4.36 4.15 1x6aA2 GLN 61 HB2 0.00 0.03 0.07 -0.04 2.15 2.21 1x6aA2 GLN 61 HB3 -0.02 0.00 0.13 -0.04 2.02 2.09 1x6aA2 GLN 61 HG2 -0.24 -0.12 0.10 -0.04 2.40 2.10 1x6aA2 GLN 61 HG3 -0.39 0.04 -0.13 -0.04 2.39 1.87 1x6aA2 GLN 61 HE21 -0.61 -0.03 -0.01 -0.04 6.97 6.28 1x6aA2 GLN 61 HE22 -0.17 0.04 0.00 -0.04 7.69 7.52 1x6aA2 HIS 62 H 0.03 -0.08 -0.29 -0.55 8.41 7.53 1x6aA2 HIS 62 HA -0.00 0.15 0.58 -0.75 4.63 4.60 1x6aA2 HIS 62 HB2 0.00 -0.03 -0.09 -0.04 3.26 3.10 1x6aA2 HIS 62 HB3 -0.01 -0.01 0.03 -0.04 3.20 3.16 1x6aA2 HIS 62 HD2 0.01 0.08 -0.21 -0.04 6.97 6.81 1x6aA2 HIS 62 HE1 0.02 0.03 -0.02 -0.04 7.75 7.73 1x6aA2 ALA 63 H 0.01 0.13 0.05 -0.55 8.40 8.05 1x6aA2 ALA 63 HA -0.08 0.11 0.53 -0.75 4.34 4.15 1x6aA2 ALA 63 HB3 -0.05 0.01 0.15 -0.04 1.41 1.48 1x6aA2 THR 64 H -0.08 0.54 0.21 -0.55 8.28 8.40 1x6aA2 THR 64 HA -0.22 0.08 0.46 -0.75 4.39 3.96 1x6aA2 THR 64 HB -0.14 -0.08 -0.17 -0.04 4.32 3.89 1x6aA2 THR 64 HG23 -0.86 -0.02 -0.17 -0.04 1.22 0.13 1x6aA2 LEU 65 H -0.33 0.25 0.16 -0.55 8.37 7.90 1x6aA2 LEU 65 HA -0.11 0.16 0.93 -0.75 4.35 4.58 1x6aA2 LEU 65 HB2 -0.16 0.02 -0.03 -0.04 1.64 1.42 1x6aA2 LEU 65 HB3 -0.27 0.03 0.12 -0.04 1.64 1.47 1x6aA2 LEU 65 HG -0.34 0.00 -0.31 -0.04 1.64 0.95 1x6aA2 LEU 65 HD13 -0.35 0.01 -0.12 -0.04 0.93 0.43 1x6aA2 LEU 65 HD23 -0.76 0.00 -0.06 -0.04 0.89 0.02 1x6aA2 TYR 66 H 0.05 0.76 0.34 -0.55 8.29 8.88 1x6aA2 TYR 66 HA -0.01 0.01 0.91 -0.75 4.56 4.71 1x6aA2 TYR 66 HB2 0.14 0.13 0.05 -0.04 3.06 3.34 1x6aA2 TYR 66 HB3 0.09 -0.08 0.13 -0.04 2.98 3.08 1x6aA2 TYR 66 HD2 0.11 -0.05 -0.02 -0.04 7.15 7.14 1x6aA2 TYR 66 HE2 0.03 0.02 -0.08 -0.04 6.85 6.78 1x6aA2 CYS 67 H 0.17 0.09 0.21 -0.55 8.50 8.42 1x6aA2 CYS 67 HA 0.07 0.29 0.91 -0.75 4.58 5.10 1x6aA2 CYS 67 HB2 0.03 0.16 0.15 -0.04 2.97 3.28 1x6aA2 CYS 67 HB3 0.04 0.02 0.10 -0.04 2.97 3.08 1x6aA2 GLY 68 H 0.07 0.80 -0.08 -0.55 8.43 8.68 1x6aA2 GLY 68 HA2 0.06 0.09 0.13 -0.51 4.01 3.78 1x6aA2 GLY 68 HA3 0.03 0.10 0.17 -0.51 4.01 3.80 1x6aA2 LYS 69 H 0.03 0.14 -0.12 -0.55 8.42 7.92 1x6aA2 LYS 69 HA 0.01 0.12 0.24 -0.75 4.32 3.95 1x6aA2 LYS 69 HB2 0.02 -0.03 -0.01 -0.04 1.87 1.81 1x6aA2 LYS 69 HB3 0.01 0.09 0.04 -0.04 1.79 1.88 1x6aA2 LYS 69 HG2 0.01 0.07 0.03 -0.04 1.46 1.53 1x6aA2 LYS 69 HG3 0.02 -0.09 0.06 -0.04 1.46 1.41 1x6aA2 LYS 69 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 1x6aA2 LYS 69 HD3 0.01 0.04 0.02 -0.04 1.68 1.72 1x6aA2 LYS 69 HE2 0.02 -0.04 0.06 -0.04 2.99 2.99 1x6aA2 LYS 69 HE3 0.02 -0.05 0.03 -0.04 2.99 2.95 1x6aA2 CYS 70 H 0.03 0.13 -0.70 -0.55 8.50 7.42 1x6aA2 CYS 70 HA -0.05 0.21 0.83 -0.75 4.58 4.82 1x6aA2 CYS 70 HB2 0.02 -0.16 0.15 -0.04 2.97 2.95 1x6aA2 CYS 70 HB3 -0.13 0.04 0.03 -0.04 2.97 2.86 1x6aA2 HIS 71 H 0.12 0.64 0.12 -0.55 8.41 8.74 1x6aA2 HIS 71 HA -0.09 0.05 0.37 -0.75 4.63 4.20 1x6aA2 HIS 71 HB2 0.05 -0.02 -0.00 -0.04 3.26 3.25 1x6aA2 HIS 71 HB3 0.01 0.06 -0.02 -0.04 3.20 3.20 1x6aA2 HIS 71 HD2 0.20 -0.04 -0.09 -0.04 6.97 7.00 1x6aA2 HIS 71 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 1x6aA2 ASN 72 H 0.03 0.35 -0.56 -0.55 8.53 7.81 1x6aA2 ASN 72 HA 0.01 0.02 0.34 -0.75 4.76 4.38 1x6aA2 ASN 72 HB2 0.02 0.02 0.01 -0.04 2.88 2.89 1x6aA2 ASN 72 HB3 -0.00 0.13 -0.14 -0.04 2.79 2.73 1x6aA2 ASN 72 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.96 1x6aA2 ASN 72 HD22 -0.00 -0.00 -0.00 -0.04 7.74 7.69 1x6aA2 GLU 73 H -0.08 0.56 -0.49 -0.55 8.60 8.05 1x6aA2 GLU 73 HA -0.06 0.09 0.55 -0.75 4.29 4.12 1x6aA2 GLU 73 HB2 -0.07 0.02 0.11 -0.04 2.09 2.11 1x6aA2 GLU 73 HB3 -0.13 0.09 0.04 -0.04 1.99 1.95 1x6aA2 GLU 73 HG2 -0.07 -0.03 0.04 -0.04 2.34 2.24 1x6aA2 GLU 73 HG3 -0.05 -0.00 0.06 -0.04 2.34 2.30 1x6aA2 VAL 74 H -0.19 0.40 -0.23 -0.55 8.24 7.67 1x6aA2 VAL 74 HA -0.17 0.07 0.37 -0.75 4.13 3.64 1x6aA2 VAL 74 HB -0.55 -0.02 0.17 -0.04 2.12 1.67 1x6aA2 VAL 74 HG13 -0.28 -0.01 -0.06 -0.04 0.97 0.58 1x6aA2 VAL 74 HG23 -0.23 -0.02 0.02 -0.04 0.95 0.68 1x6aA2 VAL 75 H -0.09 0.18 -0.46 -0.55 8.24 7.32 1x6aA2 VAL 75 HA -0.04 0.04 0.28 -0.75 4.13 3.65 1x6aA2 VAL 75 HB -0.02 -0.01 0.06 -0.04 2.12 2.11 1x6aA2 VAL 75 HG13 -0.02 -0.00 -0.00 -0.04 0.97 0.90 1x6aA2 VAL 75 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 1x6aA2 SER 76 H -0.06 0.32 -0.58 -0.55 8.46 7.60 1x6aA2 SER 76 HA -0.03 0.00 0.37 -0.75 4.49 4.08 1x6aA2 SER 76 HB2 -0.04 -0.05 0.10 -0.04 3.95 3.92 1x6aA2 SER 76 HB3 -0.05 0.12 0.07 -0.04 3.93 4.03 1x6aA2 GLY 77 H -0.05 0.36 -0.32 -0.55 8.43 7.87 1x6aA2 GLY 77 HA2 -0.02 0.08 0.47 -0.51 4.01 4.03 1x6aA2 GLY 77 HA3 -0.03 -0.08 0.36 -0.51 4.01 3.76 1x6aA2 PRO 78 HA -0.04 0.03 0.48 -0.51 4.44 4.40 1x6aA2 PRO 78 HB2 -0.02 0.05 0.09 -0.04 2.28 2.37 1x6aA2 PRO 78 HB3 -0.04 -0.02 0.01 -0.04 2.02 1.93 1x6aA2 PRO 78 HG2 -0.02 0.03 -0.06 -0.04 2.03 1.94 1x6aA2 PRO 78 HG3 -0.02 -0.01 0.02 -0.04 2.03 1.98 1x6aA2 PRO 78 HD2 -0.02 0.12 0.03 -0.04 3.68 3.76 1x6aA2 PRO 78 HD3 -0.04 0.10 0.00 -0.04 3.65 3.67 1x6aA2 SER 79 H -0.01 0.05 0.14 -0.55 8.46 8.09 1x6aA2 SER 79 HA -0.01 0.20 0.77 -0.75 4.49 4.71 1x6aA2 SER 79 HB2 -0.01 0.02 0.09 -0.04 3.95 4.00 1x6aA2 SER 79 HB3 -0.00 -0.03 0.18 -0.04 3.93 4.03 1x6aA2 SER 80 H -0.00 0.20 0.17 -0.55 8.46 8.28 1x6aA2 SER 80 HA 0.00 0.14 0.65 -0.75 4.49 4.53 1x6aA2 SER 80 HB2 -0.00 0.04 -0.16 -0.04 3.95 3.79 1x6aA2 SER 80 HB3 0.00 0.09 0.01 -0.04 3.93 3.99 1x6aA2 GLY 81 H 0.00 0.14 0.06 -0.55 8.43 8.08 1x6aA2 GLY 81 HA2 0.01 0.17 0.40 -0.51 4.01 4.08 1x6aA2 GLY 81 HA3 0.01 0.07 0.18 -0.51 4.01 3.76