============================================================================= 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 -8.011 -21.054 3.248 -99.200 -91.000 TRP 11 1.040 -12.989 -18.658 5.761 -99.200 -91.000 TRP6 11 1.020 -14.363 -17.254 7.131 -99.200 -91.000 PHE 14 1.000 1.116 -24.164 6.033 -99.200 -91.000 PHE 17 1.000 -4.072 -16.575 0.861 -99.200 -91.000 HIS 19 0.900 -7.474 -6.481 1.157 -99.200 -91.000 PHE 29 1.000 5.031 -8.742 5.428 -99.200 -91.000 PHE 35 1.000 -5.558 -2.895 6.513 -99.200 -91.000 TYR 37 0.840 -1.537 -3.150 1.369 -99.200 -91.000 HIS 38 0.900 2.068 -10.513 -2.812 -99.200 -91.000 PHE 42 1.000 3.673 0.208 0.934 -99.200 -91.000 TYR 57 0.840 2.976 4.826 5.133 -99.200 -91.000 HIS 62 0.900 -11.202 3.783 -2.597 -99.200 -91.000 TYR 66 0.840 -2.773 8.461 -4.496 -99.200 -91.000 HIS 71 0.900 -1.803 12.276 0.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6aA20 GLY 1 HA2 -0.00 -0.07 0.22 -0.51 4.01 3.66 1x6aA20 GLY 1 HA3 -0.00 -0.03 0.13 -0.51 4.01 3.60 1x6aA20 SER 2 H -0.00 0.25 0.16 -0.55 8.46 8.33 1x6aA20 SER 2 HA -0.00 0.12 0.57 -0.75 4.49 4.42 1x6aA20 SER 2 HB2 -0.00 0.11 -0.26 -0.04 3.95 3.76 1x6aA20 SER 2 HB3 -0.00 -0.03 -0.05 -0.04 3.93 3.81 1x6aA20 SER 3 H -0.00 0.20 -0.00 -0.55 8.46 8.11 1x6aA20 SER 3 HA -0.01 0.06 0.58 -0.75 4.49 4.37 1x6aA20 SER 3 HB2 -0.00 0.04 -0.38 -0.04 3.95 3.57 1x6aA20 SER 3 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.89 1x6aA20 GLY 4 H -0.01 0.13 0.12 -0.55 8.43 8.13 1x6aA20 GLY 4 HA2 -0.00 0.10 0.61 -0.51 4.01 4.21 1x6aA20 GLY 4 HA3 -0.01 0.02 0.32 -0.51 4.01 3.83 1x6aA20 SER 5 H -0.01 0.20 0.04 -0.55 8.46 8.15 1x6aA20 SER 5 HA -0.01 0.01 0.58 -0.75 4.49 4.31 1x6aA20 SER 5 HB2 -0.01 0.13 -0.26 -0.04 3.95 3.77 1x6aA20 SER 5 HB3 -0.01 0.02 0.09 -0.04 3.93 3.99 1x6aA20 SER 6 H -0.01 0.07 0.10 -0.55 8.46 8.07 1x6aA20 SER 6 HA -0.01 0.23 0.92 -0.75 4.49 4.87 1x6aA20 SER 6 HB2 -0.01 -0.04 -0.03 -0.04 3.95 3.84 1x6aA20 SER 6 HB3 -0.01 -0.00 -0.02 -0.04 3.93 3.85 1x6aA20 GLY 7 H -0.02 -0.09 0.04 -0.55 8.43 7.82 1x6aA20 GLY 7 HA2 -0.02 -0.02 0.38 -0.51 4.01 3.84 1x6aA20 GLY 7 HA3 -0.01 0.13 0.49 -0.51 4.01 4.11 1x6aA20 LYS 8 H -0.03 0.24 0.13 -0.55 8.42 8.20 1x6aA20 LYS 8 HA -0.01 0.10 0.38 -0.75 4.32 4.03 1x6aA20 LYS 8 HB2 -0.03 -0.01 0.05 -0.04 1.87 1.85 1x6aA20 LYS 8 HB3 -0.02 0.15 -0.04 -0.04 1.79 1.85 1x6aA20 LYS 8 HG2 -0.06 0.03 -0.11 -0.04 1.46 1.28 1x6aA20 LYS 8 HG3 -0.04 0.02 -0.07 -0.04 1.46 1.33 1x6aA20 LYS 8 HD2 -0.02 0.01 -0.23 -0.04 1.69 1.41 1x6aA20 LYS 8 HD3 -0.04 -0.11 -0.03 -0.04 1.68 1.46 1x6aA20 LYS 8 HE2 -0.04 0.07 -0.02 -0.04 2.99 2.96 1x6aA20 LYS 8 HE3 -0.02 0.04 -0.05 -0.04 2.99 2.91 1x6aA20 ASP 9 H -0.01 0.35 0.18 -0.55 8.40 8.38 1x6aA20 ASP 9 HA -0.12 0.12 0.52 -0.75 4.63 4.40 1x6aA20 ASP 9 HB2 -0.19 0.03 0.11 -0.04 2.71 2.62 1x6aA20 ASP 9 HB3 -0.10 0.07 -0.08 -0.04 2.70 2.56 1x6aA20 TYR 10 H -0.17 0.37 0.22 -0.55 8.29 8.17 1x6aA20 TYR 10 HA 0.08 0.14 0.55 -0.75 4.56 4.57 1x6aA20 TYR 10 HB2 0.02 0.16 -0.06 -0.04 3.06 3.13 1x6aA20 TYR 10 HB3 -0.11 0.03 -0.04 -0.04 2.98 2.82 1x6aA20 TYR 10 HD2 0.32 0.12 0.07 -0.04 7.15 7.62 1x6aA20 TYR 10 HE2 0.24 0.05 0.04 -0.04 6.85 7.14 1x6aA20 TRP 11 H -0.16 0.15 0.13 -0.55 7.97 7.54 1x6aA20 TRP 11 HA -0.21 0.19 0.56 -0.75 4.62 4.41 1x6aA20 TRP 11 HB2 -0.22 -0.04 0.03 -0.04 3.23 2.95 1x6aA20 TRP 11 HB3 -0.13 0.08 0.09 -0.04 3.23 3.23 1x6aA20 TRP 11 HD1 0.15 -0.06 0.05 -0.04 7.22 7.32 1x6aA20 TRP 11 HE1 0.04 0.03 -0.05 -0.04 10.20 10.18 1x6aA20 TRP 11 HE3 -0.04 0.02 0.01 -0.04 7.59 7.54 1x6aA20 TRP 11 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.37 1x6aA20 TRP 11 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.07 1x6aA20 TRP 11 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 1x6aA20 GLY 12 H -1.41 -0.03 -0.23 -0.55 8.43 6.21 1x6aA20 GLY 12 HA2 0.11 -0.11 0.27 -0.51 4.01 3.77 1x6aA20 GLY 12 HA3 0.16 0.12 0.24 -0.51 4.01 4.02 1x6aA20 LYS 13 H 0.17 -0.04 0.02 -0.55 8.42 8.01 1x6aA20 LYS 13 HA 0.08 0.26 0.68 -0.75 4.32 4.58 1x6aA20 LYS 13 HB2 0.14 -0.03 0.02 -0.04 1.87 1.96 1x6aA20 LYS 13 HB3 0.20 -0.06 0.06 -0.04 1.79 1.95 1x6aA20 LYS 13 HG2 0.11 0.03 -0.08 -0.04 1.46 1.48 1x6aA20 LYS 13 HG3 0.07 0.06 0.05 -0.04 1.46 1.60 1x6aA20 LYS 13 HD2 0.08 -0.03 -0.02 -0.04 1.69 1.68 1x6aA20 LYS 13 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 1x6aA20 LYS 13 HE2 0.06 -0.05 -0.02 -0.04 2.99 2.95 1x6aA20 LYS 13 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1x6aA20 PHE 14 H 0.35 -0.08 0.04 -0.55 8.34 8.10 1x6aA20 PHE 14 HA 0.04 0.11 0.43 -0.75 4.62 4.44 1x6aA20 PHE 14 HB2 0.09 -0.03 0.11 -0.04 3.15 3.28 1x6aA20 PHE 14 HB3 0.08 -0.08 0.10 -0.04 3.06 3.12 1x6aA20 PHE 14 HD2 0.03 -0.01 -0.02 -0.04 7.28 7.24 1x6aA20 PHE 14 HE2 0.01 0.00 -0.02 -0.04 7.38 7.34 1x6aA20 PHE 14 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 1x6aA20 GLY 15 H 0.10 -0.06 -0.12 -0.55 8.43 7.80 1x6aA20 GLY 15 HA2 -0.18 0.21 0.70 -0.51 4.01 4.22 1x6aA20 GLY 15 HA3 -0.19 -0.03 0.21 -0.51 4.01 3.50 1x6aA20 GLU 16 H -0.21 0.18 0.13 -0.55 8.60 8.15 1x6aA20 GLU 16 HA -0.19 0.19 0.79 -0.75 4.29 4.33 1x6aA20 GLU 16 HB2 -0.11 -0.04 0.03 -0.04 2.09 1.94 1x6aA20 GLU 16 HB3 -0.15 0.05 -0.06 -0.04 1.99 1.80 1x6aA20 GLU 16 HG2 -0.08 0.11 -0.09 -0.04 2.34 2.24 1x6aA20 GLU 16 HG3 -0.08 -0.02 -0.26 -0.04 2.34 1.94 1x6aA20 PHE 17 H 0.01 0.20 0.07 -0.55 8.34 8.06 1x6aA20 PHE 17 HA -0.01 0.23 0.55 -0.75 4.62 4.63 1x6aA20 PHE 17 HB2 -0.05 0.02 -0.12 -0.04 3.15 2.95 1x6aA20 PHE 17 HB3 -0.03 -0.06 -0.37 -0.04 3.06 2.56 1x6aA20 PHE 17 HD2 0.01 -0.02 -0.46 -0.04 7.28 6.76 1x6aA20 PHE 17 HE2 0.07 -0.09 -0.11 -0.04 7.38 7.21 1x6aA20 PHE 17 HZ 0.31 -0.05 -0.10 -0.04 7.32 7.44 1x6aA20 CYS 18 H -0.09 0.68 0.16 -0.55 8.50 8.70 1x6aA20 CYS 18 HA -0.30 0.17 0.51 -0.75 4.58 4.20 1x6aA20 CYS 18 HB2 -1.63 0.08 0.07 -0.04 2.97 1.44 1x6aA20 CYS 18 HB3 -0.66 0.02 0.20 -0.04 2.97 2.49 1x6aA20 HIS 19 H -0.14 0.43 0.32 -0.55 8.41 8.47 1x6aA20 HIS 19 HA -0.11 0.05 0.28 -0.75 4.63 4.09 1x6aA20 HIS 19 HB2 -0.26 0.06 0.19 -0.04 3.26 3.21 1x6aA20 HIS 19 HB3 -0.25 -0.00 0.18 -0.04 3.20 3.08 1x6aA20 HIS 19 HD2 -0.15 -0.02 0.09 -0.04 6.97 6.84 1x6aA20 HIS 19 HE1 -0.15 0.00 -0.01 -0.04 7.75 7.55 1x6aA20 GLY 20 H 0.06 0.04 -0.22 -0.55 8.43 7.76 1x6aA20 GLY 20 HA2 -0.16 0.09 0.31 -0.51 4.01 3.75 1x6aA20 GLY 20 HA3 0.02 -0.00 0.28 -0.51 4.01 3.79 1x6aA20 CYS 21 H -0.09 0.26 -0.28 -0.55 8.50 7.84 1x6aA20 CYS 21 HA -0.05 0.21 0.82 -0.75 4.58 4.80 1x6aA20 CYS 21 HB2 0.03 0.02 0.11 -0.04 2.97 3.09 1x6aA20 CYS 21 HB3 0.03 0.01 -0.12 -0.04 2.97 2.85 1x6aA20 SER 22 H -0.06 0.54 0.07 -0.55 8.46 8.46 1x6aA20 SER 22 HA -0.04 -0.03 0.17 -0.75 4.49 3.83 1x6aA20 SER 22 HB2 -0.10 0.16 -0.02 -0.04 3.95 3.94 1x6aA20 SER 22 HB3 -0.23 -0.08 0.15 -0.04 3.93 3.73 1x6aA20 LEU 23 H 0.10 0.06 -0.21 -0.55 8.37 7.77 1x6aA20 LEU 23 HA 0.26 0.15 0.82 -0.75 4.35 4.83 1x6aA20 LEU 23 HB2 0.30 -0.04 -0.01 -0.04 1.64 1.85 1x6aA20 LEU 23 HB3 0.19 0.01 0.07 -0.04 1.64 1.87 1x6aA20 LEU 23 HG 0.08 0.12 -0.21 -0.04 1.64 1.59 1x6aA20 LEU 23 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.94 1x6aA20 LEU 23 HD23 0.06 0.04 -0.10 -0.04 0.89 0.84 1x6aA20 LEU 24 H 0.34 0.12 0.09 -0.55 8.37 8.37 1x6aA20 LEU 24 HA -0.03 0.17 0.43 -0.75 4.35 4.16 1x6aA20 LEU 24 HB2 0.15 -0.02 0.03 -0.04 1.64 1.75 1x6aA20 LEU 24 HB3 0.13 0.00 0.01 -0.04 1.64 1.74 1x6aA20 LEU 24 HG 0.00 0.12 -0.10 -0.04 1.64 1.62 1x6aA20 LEU 24 HD13 -0.30 0.02 0.01 -0.04 0.93 0.62 1x6aA20 LEU 24 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.85 1x6aA20 MET 25 H 0.02 0.27 0.23 -0.55 8.47 8.45 1x6aA20 MET 25 HA 0.06 0.12 0.83 -0.75 4.52 4.77 1x6aA20 MET 25 HB2 0.15 0.09 -0.02 -0.04 2.15 2.33 1x6aA20 MET 25 HB3 0.39 -0.03 -0.07 -0.04 2.03 2.29 1x6aA20 MET 25 HG2 0.06 0.13 0.09 -0.04 2.63 2.87 1x6aA20 MET 25 HG3 0.13 -0.00 -0.05 -0.04 2.56 2.60 1x6aA20 MET 25 HE3 -0.22 -0.01 -0.30 -0.04 2.10 1.54 1x6aA20 THR 26 H 0.01 0.20 -0.03 -0.55 8.28 7.91 1x6aA20 THR 26 HA 0.01 0.13 0.74 -0.75 4.39 4.51 1x6aA20 THR 26 HB 0.00 0.02 0.14 -0.04 4.32 4.44 1x6aA20 THR 26 HG23 0.02 -0.00 -0.20 -0.04 1.22 1.00 1x6aA20 GLY 27 H 0.03 0.27 -0.03 -0.55 8.43 8.15 1x6aA20 GLY 27 HA2 -0.02 0.03 0.28 -0.51 4.01 3.79 1x6aA20 GLY 27 HA3 -0.00 0.12 0.60 -0.51 4.01 4.21 1x6aA20 PRO 28 HA -0.27 0.08 0.39 -0.51 4.44 4.12 1x6aA20 PRO 28 HB2 -0.19 0.08 0.10 -0.04 2.28 2.23 1x6aA20 PRO 28 HB3 -0.18 0.02 0.13 -0.04 2.02 1.95 1x6aA20 PRO 28 HG2 -0.05 0.02 0.03 -0.04 2.03 1.99 1x6aA20 PRO 28 HG3 -0.07 0.05 0.08 -0.04 2.03 2.04 1x6aA20 PRO 28 HD2 -0.03 0.12 0.23 -0.04 3.68 3.96 1x6aA20 PRO 28 HD3 -0.06 0.12 0.17 -0.04 3.65 3.85 1x6aA20 PHE 29 H -0.70 0.23 0.22 -0.55 8.34 7.55 1x6aA20 PHE 29 HA 0.00 0.08 0.65 -0.75 4.62 4.60 1x6aA20 PHE 29 HB2 -0.01 0.18 0.19 -0.04 3.15 3.47 1x6aA20 PHE 29 HB3 0.05 0.04 -0.06 -0.04 3.06 3.04 1x6aA20 PHE 29 HD2 -0.04 0.12 -0.34 -0.04 7.28 6.98 1x6aA20 PHE 29 HE2 -0.05 0.01 -0.09 -0.04 7.38 7.21 1x6aA20 PHE 29 HZ -0.05 0.02 -0.05 -0.04 7.32 7.20 1x6aA20 MET 30 H 0.12 0.21 0.15 -0.55 8.47 8.41 1x6aA20 MET 30 HA -0.08 0.09 0.71 -0.75 4.52 4.49 1x6aA20 MET 30 HB2 -0.09 -0.02 0.07 -0.04 2.15 2.07 1x6aA20 MET 30 HB3 -0.47 0.01 0.05 -0.04 2.03 1.57 1x6aA20 MET 30 HG2 -0.16 -0.10 -0.00 -0.04 2.63 2.33 1x6aA20 MET 30 HG3 -0.17 0.23 -0.10 -0.04 2.56 2.47 1x6aA20 MET 30 HE3 -0.01 0.00 -0.19 -0.04 2.10 1.86 1x6aA20 VAL 31 H -0.09 0.15 0.15 -0.55 8.24 7.91 1x6aA20 VAL 31 HA -0.02 0.18 0.80 -0.75 4.13 4.34 1x6aA20 VAL 31 HB -0.01 -0.02 0.13 -0.04 2.12 2.18 1x6aA20 VAL 31 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 1x6aA20 VAL 31 HG23 0.13 0.02 -0.07 -0.04 0.95 0.99 1x6aA20 ALA 32 H -0.12 0.41 0.14 -0.55 8.40 8.28 1x6aA20 ALA 32 HA -0.03 0.08 0.47 -0.75 4.34 4.11 1x6aA20 ALA 32 HB3 -0.51 0.03 -0.19 -0.04 1.41 0.70 1x6aA20 GLY 33 H 0.14 0.17 0.07 -0.55 8.43 8.26 1x6aA20 GLY 33 HA2 0.06 0.07 0.31 -0.51 4.01 3.93 1x6aA20 GLY 33 HA3 0.15 0.08 0.28 -0.51 4.01 4.01 1x6aA20 GLU 34 H -0.11 0.02 -0.33 -0.55 8.60 7.63 1x6aA20 GLU 34 HA -0.19 0.01 0.21 -0.75 4.29 3.57 1x6aA20 GLU 34 HB2 -0.28 0.02 0.14 -0.04 2.09 1.93 1x6aA20 GLU 34 HB3 -0.23 -0.06 -0.04 -0.04 1.99 1.62 1x6aA20 GLU 34 HG2 -0.64 -0.04 -0.47 -0.04 2.34 1.15 1x6aA20 GLU 34 HG3 -1.67 0.08 -0.07 -0.04 2.34 0.64 1x6aA20 PHE 35 H -0.19 0.26 -0.57 -0.55 8.34 7.29 1x6aA20 PHE 35 HA -0.17 0.18 0.80 -0.75 4.62 4.67 1x6aA20 PHE 35 HB2 -0.44 -0.01 0.08 -0.04 3.15 2.75 1x6aA20 PHE 35 HB3 -0.32 -0.07 0.20 -0.04 3.06 2.83 1x6aA20 PHE 35 HD2 0.02 -0.01 0.01 -0.04 7.28 7.26 1x6aA20 PHE 35 HE2 0.01 -0.04 -0.01 -0.04 7.38 7.30 1x6aA20 PHE 35 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 1x6aA20 LYS 36 H -0.39 0.23 0.17 -0.55 8.42 7.87 1x6aA20 LYS 36 HA -0.45 0.15 0.60 -0.75 4.32 3.86 1x6aA20 LYS 36 HB2 -0.44 -0.02 0.04 -0.04 1.87 1.41 1x6aA20 LYS 36 HB3 -0.99 0.01 -0.05 -0.04 1.79 0.72 1x6aA20 LYS 36 HG2 -0.57 0.07 0.03 -0.04 1.46 0.95 1x6aA20 LYS 36 HG3 -0.27 -0.01 -0.42 -0.04 1.46 0.72 1x6aA20 LYS 36 HD2 -0.29 -0.02 -0.08 -0.04 1.69 1.26 1x6aA20 LYS 36 HD3 -0.89 -0.02 -0.08 -0.04 1.68 0.65 1x6aA20 LYS 36 HE2 0.11 -0.01 -0.06 -0.04 2.99 2.99 1x6aA20 LYS 36 HE3 0.06 0.02 -0.06 -0.04 2.99 2.96 1x6aA20 TYR 37 H -0.19 0.36 0.16 -0.55 8.29 8.07 1x6aA20 TYR 37 HA -0.09 -0.02 0.86 -0.75 4.56 4.56 1x6aA20 TYR 37 HB2 0.15 0.03 -0.04 -0.04 3.06 3.16 1x6aA20 TYR 37 HB3 0.15 0.11 -0.11 -0.04 2.98 3.09 1x6aA20 TYR 37 HD2 0.09 -0.06 -0.06 -0.04 7.15 7.08 1x6aA20 TYR 37 HE2 0.11 0.02 -0.10 -0.04 6.85 6.85 1x6aA20 HIS 38 H 0.08 0.06 0.08 -0.55 8.41 8.09 1x6aA20 HIS 38 HA 0.11 0.21 0.48 -0.75 4.63 4.67 1x6aA20 HIS 38 HB2 0.09 -0.03 0.01 -0.04 3.26 3.29 1x6aA20 HIS 38 HB3 0.08 -0.02 -0.03 -0.04 3.20 3.19 1x6aA20 HIS 38 HD2 0.07 0.07 -0.08 -0.04 6.97 6.98 1x6aA20 HIS 38 HE1 0.07 0.03 -0.14 -0.04 7.75 7.67 1x6aA20 PRO 39 HA 0.16 0.06 0.32 -0.51 4.44 4.47 1x6aA20 PRO 39 HB2 0.07 0.05 0.02 -0.04 2.28 2.38 1x6aA20 PRO 39 HB3 0.09 0.02 0.11 -0.04 2.02 2.20 1x6aA20 PRO 39 HG2 0.06 -0.06 0.12 -0.04 2.03 2.10 1x6aA20 PRO 39 HG3 0.07 0.26 0.11 -0.04 2.03 2.43 1x6aA20 PRO 39 HD2 0.20 0.06 0.24 -0.04 3.68 4.14 1x6aA20 PRO 39 HD3 0.24 0.22 0.36 -0.04 3.65 4.43 1x6aA20 GLU 40 H 0.10 0.13 -0.16 -0.55 8.60 8.13 1x6aA20 GLU 40 HA 0.06 0.13 0.37 -0.75 4.29 4.10 1x6aA20 GLU 40 HB2 0.04 -0.02 -0.02 -0.04 2.09 2.05 1x6aA20 GLU 40 HB3 0.03 0.05 0.07 -0.04 1.99 2.11 1x6aA20 GLU 40 HG2 0.03 0.04 -0.01 -0.04 2.34 2.35 1x6aA20 GLU 40 HG3 0.03 -0.06 -0.01 -0.04 2.34 2.25 1x6aA20 CYS 41 H 0.17 0.36 -0.66 -0.55 8.50 7.82 1x6aA20 CYS 41 HA 0.03 0.21 0.69 -0.75 4.58 4.75 1x6aA20 CYS 41 HB2 0.16 -0.11 -0.02 -0.04 2.97 2.96 1x6aA20 CYS 41 HB3 0.04 -0.00 0.11 -0.04 2.97 3.08 1x6aA20 PHE 42 H 0.18 0.33 -0.27 -0.55 8.34 8.03 1x6aA20 PHE 42 HA -0.12 0.11 0.81 -0.75 4.62 4.66 1x6aA20 PHE 42 HB2 0.08 0.01 -0.11 -0.04 3.15 3.09 1x6aA20 PHE 42 HB3 0.03 0.04 0.16 -0.04 3.06 3.26 1x6aA20 PHE 42 HD2 -0.03 0.06 -0.01 -0.04 7.28 7.26 1x6aA20 PHE 42 HE2 -0.13 -0.00 -0.16 -0.04 7.38 7.05 1x6aA20 PHE 42 HZ -0.64 -0.05 -0.16 -0.04 7.32 6.43 1x6aA20 ALA 43 H -0.35 0.33 -0.15 -0.55 8.40 7.69 1x6aA20 ALA 43 HA -0.17 0.13 0.53 -0.75 4.34 4.08 1x6aA20 ALA 43 HB3 -0.06 -0.01 -0.54 -0.04 1.41 0.76 1x6aA20 CYS 44 H -0.08 0.53 -0.03 -0.55 8.50 8.37 1x6aA20 CYS 44 HA -0.11 0.09 0.19 -0.75 4.58 4.00 1x6aA20 CYS 44 HB2 0.01 0.07 0.04 -0.04 2.97 3.05 1x6aA20 CYS 44 HB3 0.01 -0.10 0.11 -0.04 2.97 2.95 1x6aA20 MET 45 H -0.26 0.79 0.40 -0.55 8.47 8.86 1x6aA20 MET 45 HA -0.11 0.09 0.22 -0.75 4.52 3.97 1x6aA20 MET 45 HB2 -0.38 0.08 0.27 -0.04 2.15 2.09 1x6aA20 MET 45 HB3 -0.17 -0.06 0.15 -0.04 2.03 1.90 1x6aA20 MET 45 HG2 -0.07 -0.00 0.02 -0.04 2.63 2.54 1x6aA20 MET 45 HG3 -0.03 0.02 0.02 -0.04 2.56 2.53 1x6aA20 MET 45 HE3 -0.10 0.01 0.04 -0.04 2.10 2.01 1x6aA20 SER 46 H 0.18 0.02 -0.17 -0.55 8.46 7.94 1x6aA20 SER 46 HA 0.07 0.17 0.44 -0.75 4.49 4.42 1x6aA20 SER 46 HB2 0.22 -0.06 0.06 -0.04 3.95 4.13 1x6aA20 SER 46 HB3 0.08 -0.02 -0.07 -0.04 3.93 3.88 1x6aA20 CYS 47 H 0.03 0.29 -0.20 -0.55 8.50 8.07 1x6aA20 CYS 47 HA 0.02 0.25 0.80 -0.75 4.58 4.89 1x6aA20 CYS 47 HB2 0.02 0.06 0.13 -0.04 2.97 3.13 1x6aA20 CYS 47 HB3 0.03 -0.04 -0.20 -0.04 2.97 2.73 1x6aA20 LYS 48 H -0.01 0.53 0.08 -0.55 8.42 8.46 1x6aA20 LYS 48 HA -0.03 0.04 0.12 -0.75 4.32 3.69 1x6aA20 LYS 48 HB2 -0.00 0.06 -0.37 -0.04 1.87 1.51 1x6aA20 LYS 48 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.79 1x6aA20 LYS 48 HG2 -0.01 -0.00 -0.06 -0.04 1.46 1.34 1x6aA20 LYS 48 HG3 -0.02 -0.01 -0.04 -0.04 1.46 1.35 1x6aA20 LYS 48 HD2 -0.04 0.02 -0.10 -0.04 1.69 1.53 1x6aA20 LYS 48 HD3 -0.01 -0.04 -0.18 -0.04 1.68 1.42 1x6aA20 LYS 48 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.84 1x6aA20 LYS 48 HE3 -0.03 0.13 0.05 -0.04 2.99 3.10 1x6aA20 VAL 49 H 0.00 -0.02 -0.66 -0.55 8.24 7.01 1x6aA20 VAL 49 HA 0.01 0.08 0.45 -0.75 4.13 3.92 1x6aA20 VAL 49 HB 0.01 0.05 0.05 -0.04 2.12 2.20 1x6aA20 VAL 49 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.83 1x6aA20 VAL 49 HG23 0.02 0.05 0.04 -0.04 0.95 1.02 1x6aA20 ILE 50 H 0.02 0.09 0.19 -0.55 8.25 8.00 1x6aA20 ILE 50 HA 0.03 0.27 0.53 -0.75 4.18 4.26 1x6aA20 ILE 50 HB 0.05 -0.10 0.07 -0.04 1.89 1.87 1x6aA20 ILE 50 HG12 0.03 -0.04 0.10 -0.04 1.49 1.54 1x6aA20 ILE 50 HG13 0.05 -0.04 0.01 -0.04 1.21 1.18 1x6aA20 ILE 50 HG23 0.12 0.03 -0.09 -0.04 0.93 0.94 1x6aA20 ILE 50 HD13 0.05 0.07 -0.08 -0.04 0.88 0.87 1x6aA20 ILE 51 H 0.14 0.60 0.17 -0.55 8.25 8.60 1x6aA20 ILE 51 HA 0.10 0.04 0.83 -0.75 4.18 4.40 1x6aA20 ILE 51 HB 0.03 0.02 -0.01 -0.04 1.89 1.89 1x6aA20 ILE 51 HG12 0.03 -0.04 -0.08 -0.04 1.49 1.36 1x6aA20 ILE 51 HG13 -0.06 0.05 -0.27 -0.04 1.21 0.90 1x6aA20 ILE 51 HG23 0.23 0.01 -0.13 -0.04 0.93 1.01 1x6aA20 ILE 51 HD13 -0.16 -0.04 -0.28 -0.04 0.88 0.37 1x6aA20 GLU 52 H 0.10 0.12 0.05 -0.55 8.60 8.32 1x6aA20 GLU 52 HA 0.08 0.13 0.53 -0.75 4.29 4.27 1x6aA20 GLU 52 HB2 0.06 -0.07 0.03 -0.04 2.09 2.07 1x6aA20 GLU 52 HB3 0.04 0.04 -0.02 -0.04 1.99 2.01 1x6aA20 GLU 52 HG2 0.05 0.04 -0.03 -0.04 2.34 2.36 1x6aA20 GLU 52 HG3 0.06 0.04 -0.06 -0.04 2.34 2.34 1x6aA20 ASP 53 H 0.02 0.17 0.07 -0.55 8.40 8.12 1x6aA20 ASP 53 HA 0.01 0.17 0.57 -0.75 4.63 4.63 1x6aA20 ASP 53 HB2 -0.04 -0.02 0.18 -0.04 2.71 2.79 1x6aA20 ASP 53 HB3 -0.02 0.03 0.25 -0.04 2.70 2.92 1x6aA20 GLY 54 H 0.08 0.54 0.09 -0.55 8.43 8.59 1x6aA20 GLY 54 HA2 0.05 0.06 0.30 -0.51 4.01 3.90 1x6aA20 GLY 54 HA3 0.04 0.03 0.28 -0.51 4.01 3.85 1x6aA20 ASP 55 H 0.09 0.23 0.03 -0.55 8.40 8.21 1x6aA20 ASP 55 HA 0.08 0.05 0.56 -0.75 4.63 4.56 1x6aA20 ASP 55 HB2 0.08 -0.03 0.13 -0.04 2.71 2.85 1x6aA20 ASP 55 HB3 0.12 0.03 0.16 -0.04 2.70 2.97 1x6aA20 ALA 56 H 0.08 0.08 0.23 -0.55 8.40 8.24 1x6aA20 ALA 56 HA 0.09 0.09 0.48 -0.75 4.34 4.25 1x6aA20 ALA 56 HB3 0.03 0.02 0.13 -0.04 1.41 1.54 1x6aA20 TYR 57 H -0.12 0.21 0.22 -0.55 8.29 8.05 1x6aA20 TYR 57 HA 0.03 0.02 0.71 -0.75 4.56 4.57 1x6aA20 TYR 57 HB2 0.02 0.07 0.16 -0.04 3.06 3.27 1x6aA20 TYR 57 HB3 0.10 0.06 -0.17 -0.04 2.98 2.94 1x6aA20 TYR 57 HD2 0.08 0.13 -0.11 -0.04 7.15 7.20 1x6aA20 TYR 57 HE2 0.06 0.02 -0.05 -0.04 6.85 6.83 1x6aA20 ALA 58 H 0.15 0.38 0.18 -0.55 8.40 8.57 1x6aA20 ALA 58 HA -0.22 0.11 0.56 -0.75 4.34 4.04 1x6aA20 ALA 58 HB3 -0.29 0.03 -0.09 -0.04 1.41 1.02 1x6aA20 LEU 59 H -0.04 0.24 0.12 -0.55 8.37 8.15 1x6aA20 LEU 59 HA 0.06 0.15 0.96 -0.75 4.35 4.76 1x6aA20 LEU 59 HB2 0.21 -0.12 0.02 -0.04 1.64 1.71 1x6aA20 LEU 59 HB3 0.07 0.04 0.08 -0.04 1.64 1.79 1x6aA20 LEU 59 HG 0.11 -0.07 0.02 -0.04 1.64 1.66 1x6aA20 LEU 59 HD13 0.09 0.02 -0.04 -0.04 0.93 0.96 1x6aA20 LEU 59 HD23 0.15 -0.01 0.01 -0.04 0.89 1.00 1x6aA20 VAL 60 H 0.02 0.26 0.21 -0.55 8.24 8.18 1x6aA20 VAL 60 HA 0.07 0.12 0.75 -0.75 4.13 4.32 1x6aA20 VAL 60 HB 0.12 0.17 0.14 -0.04 2.12 2.50 1x6aA20 VAL 60 HG13 0.18 -0.03 0.07 -0.04 0.97 1.14 1x6aA20 VAL 60 HG23 0.15 0.01 -0.07 -0.04 0.95 1.00 1x6aA20 GLN 61 H 0.09 0.12 0.15 -0.55 8.47 8.29 1x6aA20 GLN 61 HA 0.08 0.06 0.33 -0.75 4.36 4.08 1x6aA20 GLN 61 HB2 0.08 0.03 0.07 -0.04 2.15 2.28 1x6aA20 GLN 61 HB3 0.07 0.01 0.14 -0.04 2.02 2.20 1x6aA20 GLN 61 HG2 0.12 -0.13 0.07 -0.04 2.40 2.42 1x6aA20 GLN 61 HG3 0.12 0.03 -0.20 -0.04 2.39 2.30 1x6aA20 GLN 61 HE21 0.07 -0.02 0.01 -0.04 6.97 6.99 1x6aA20 GLN 61 HE22 0.04 0.03 0.01 -0.04 7.69 7.73 1x6aA20 HIS 62 H 0.17 -0.02 -0.30 -0.55 8.41 7.73 1x6aA20 HIS 62 HA 0.04 0.14 0.73 -0.75 4.63 4.79 1x6aA20 HIS 62 HB2 0.04 -0.01 0.01 -0.04 3.26 3.26 1x6aA20 HIS 62 HB3 0.05 -0.01 -0.05 -0.04 3.20 3.15 1x6aA20 HIS 62 HD2 0.03 0.04 0.06 -0.04 6.97 7.05 1x6aA20 HIS 62 HE1 -0.00 0.03 -0.03 -0.04 7.75 7.71 1x6aA20 ALA 63 H -0.69 0.14 0.11 -0.55 8.40 7.40 1x6aA20 ALA 63 HA -0.09 0.10 0.33 -0.75 4.34 3.92 1x6aA20 ALA 63 HB3 -0.20 0.01 0.16 -0.04 1.41 1.35 1x6aA20 THR 64 H -0.13 0.70 0.37 -0.55 8.28 8.67 1x6aA20 THR 64 HA -0.25 0.07 0.66 -0.75 4.39 4.12 1x6aA20 THR 64 HB -0.06 -0.04 -0.16 -0.04 4.32 4.02 1x6aA20 THR 64 HG23 -0.44 -0.02 -0.07 -0.04 1.22 0.65 1x6aA20 LEU 65 H -0.40 0.19 0.22 -0.55 8.37 7.84 1x6aA20 LEU 65 HA -0.27 0.16 0.88 -0.75 4.35 4.37 1x6aA20 LEU 65 HB2 -0.42 0.00 0.01 -0.04 1.64 1.19 1x6aA20 LEU 65 HB3 -0.46 0.11 0.15 -0.04 1.64 1.40 1x6aA20 LEU 65 HG -0.40 -0.02 -0.38 -0.04 1.64 0.80 1x6aA20 LEU 65 HD13 -0.17 -0.03 0.09 -0.04 0.93 0.78 1x6aA20 LEU 65 HD23 -1.38 -0.01 -0.14 -0.04 0.89 -0.68 1x6aA20 TYR 66 H -0.10 0.33 0.27 -0.55 8.29 8.24 1x6aA20 TYR 66 HA -0.04 -0.02 0.82 -0.75 4.56 4.58 1x6aA20 TYR 66 HB2 0.01 0.07 -0.00 -0.04 3.06 3.09 1x6aA20 TYR 66 HB3 0.09 -0.03 0.01 -0.04 2.98 3.01 1x6aA20 TYR 66 HD2 0.06 -0.07 -0.03 -0.04 7.15 7.07 1x6aA20 TYR 66 HE2 0.04 -0.01 -0.06 -0.04 6.85 6.78 1x6aA20 CYS 67 H 0.19 0.10 0.16 -0.55 8.50 8.40 1x6aA20 CYS 67 HA 0.08 0.28 0.86 -0.75 4.58 5.05 1x6aA20 CYS 67 HB2 0.06 0.12 0.11 -0.04 2.97 3.22 1x6aA20 CYS 67 HB3 0.05 0.04 0.08 -0.04 2.97 3.10 1x6aA20 GLY 68 H 0.10 0.43 0.19 -0.55 8.43 8.61 1x6aA20 GLY 68 HA2 0.10 0.08 0.11 -0.51 4.01 3.79 1x6aA20 GLY 68 HA3 0.07 0.14 0.25 -0.51 4.01 3.96 1x6aA20 LYS 69 H 0.06 0.10 -0.14 -0.55 8.42 7.88 1x6aA20 LYS 69 HA 0.02 0.14 0.40 -0.75 4.32 4.13 1x6aA20 LYS 69 HB2 0.03 0.03 0.10 -0.04 1.87 1.99 1x6aA20 LYS 69 HB3 0.03 -0.06 0.09 -0.04 1.79 1.81 1x6aA20 LYS 69 HG2 0.01 0.02 -0.10 -0.04 1.46 1.34 1x6aA20 LYS 69 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 1x6aA20 LYS 69 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 1x6aA20 LYS 69 HD3 0.01 0.05 -0.02 -0.04 1.68 1.67 1x6aA20 LYS 69 HE2 0.01 0.03 0.00 -0.04 2.99 3.00 1x6aA20 LYS 69 HE3 0.02 -0.05 0.02 -0.04 2.99 2.94 1x6aA20 CYS 70 H 0.05 0.03 -0.14 -0.55 8.50 7.89 1x6aA20 CYS 70 HA -0.01 0.11 0.46 -0.75 4.58 4.38 1x6aA20 CYS 70 HB2 0.08 -0.13 0.15 -0.04 2.97 3.03 1x6aA20 CYS 70 HB3 0.03 0.04 0.03 -0.04 2.97 3.03 1x6aA20 HIS 71 H 0.14 0.64 -0.25 -0.55 8.41 8.40 1x6aA20 HIS 71 HA -0.14 0.04 0.38 -0.75 4.63 4.15 1x6aA20 HIS 71 HB2 0.10 -0.09 -0.13 -0.04 3.26 3.10 1x6aA20 HIS 71 HB3 0.03 0.11 -0.10 -0.04 3.20 3.19 1x6aA20 HIS 71 HD2 0.02 -0.02 -0.04 -0.04 6.97 6.88 1x6aA20 HIS 71 HE1 0.03 0.02 -0.06 -0.04 7.75 7.69 1x6aA20 ASN 72 H -0.01 0.35 -0.46 -0.55 8.53 7.86 1x6aA20 ASN 72 HA -0.13 0.10 0.72 -0.75 4.76 4.70 1x6aA20 ASN 72 HB2 -0.01 0.00 0.09 -0.04 2.88 2.92 1x6aA20 ASN 72 HB3 -0.02 0.17 0.20 -0.04 2.79 3.09 1x6aA20 ASN 72 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 1x6aA20 ASN 72 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.66 1x6aA20 GLU 73 H -0.06 0.25 -0.04 -0.55 8.60 8.20 1x6aA20 GLU 73 HA -0.06 0.07 0.43 -0.75 4.29 3.98 1x6aA20 GLU 73 HB2 -0.04 -0.03 0.13 -0.04 2.09 2.11 1x6aA20 GLU 73 HB3 -0.07 0.09 0.12 -0.04 1.99 2.09 1x6aA20 GLU 73 HG2 -0.03 -0.06 0.01 -0.04 2.34 2.22 1x6aA20 GLU 73 HG3 -0.05 0.06 0.04 -0.04 2.34 2.35 1x6aA20 VAL 74 H -0.17 0.20 -0.40 -0.55 8.24 7.32 1x6aA20 VAL 74 HA -0.12 0.12 0.52 -0.75 4.13 3.89 1x6aA20 VAL 74 HB -0.19 -0.02 0.06 -0.04 2.12 1.94 1x6aA20 VAL 74 HG13 -0.35 0.01 -0.02 -0.04 0.97 0.57 1x6aA20 VAL 74 HG23 -0.32 -0.02 -0.07 -0.04 0.95 0.50 1x6aA20 VAL 75 H -0.14 0.17 -0.53 -0.55 8.24 7.19 1x6aA20 VAL 75 HA -0.09 0.15 0.82 -0.75 4.13 4.26 1x6aA20 VAL 75 HB -0.13 -0.02 0.01 -0.04 2.12 1.94 1x6aA20 VAL 75 HG13 -0.15 0.02 0.13 -0.04 0.97 0.93 1x6aA20 VAL 75 HG23 -0.06 -0.02 -0.11 -0.04 0.95 0.72 1x6aA20 SER 76 H -0.08 0.42 0.13 -0.55 8.46 8.38 1x6aA20 SER 76 HA -0.04 -0.06 0.31 -0.75 4.49 3.95 1x6aA20 SER 76 HB2 -0.04 0.01 0.16 -0.04 3.95 4.04 1x6aA20 SER 76 HB3 -0.03 -0.04 0.02 -0.04 3.93 3.83 1x6aA20 GLY 77 H -0.03 0.13 0.08 -0.55 8.43 8.06 1x6aA20 GLY 77 HA2 -0.02 -0.06 0.36 -0.51 4.01 3.77 1x6aA20 GLY 77 HA3 -0.03 0.12 0.48 -0.51 4.01 4.08 1x6aA20 PRO 78 HA -0.01 0.02 0.50 -0.51 4.44 4.43 1x6aA20 PRO 78 HB2 -0.01 0.12 0.08 -0.04 2.28 2.42 1x6aA20 PRO 78 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.08 1x6aA20 PRO 78 HG2 -0.02 0.06 -0.01 -0.04 2.03 2.02 1x6aA20 PRO 78 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 1x6aA20 PRO 78 HD2 -0.03 0.34 0.11 -0.04 3.68 4.06 1x6aA20 PRO 78 HD3 -0.02 0.09 0.12 -0.04 3.65 3.80 1x6aA20 SER 79 H -0.01 0.07 0.19 -0.55 8.46 8.17 1x6aA20 SER 79 HA -0.01 0.13 0.62 -0.75 4.49 4.48 1x6aA20 SER 79 HB2 -0.01 0.07 0.13 -0.04 3.95 4.10 1x6aA20 SER 79 HB3 -0.01 0.03 0.11 -0.04 3.93 4.02 1x6aA20 SER 80 H -0.01 0.07 0.11 -0.55 8.46 8.08 1x6aA20 SER 80 HA -0.01 0.14 0.53 -0.75 4.49 4.40 1x6aA20 SER 80 HB2 -0.01 0.00 0.16 -0.04 3.95 4.06 1x6aA20 SER 80 HB3 -0.01 0.12 -0.06 -0.04 3.93 3.93 1x6aA20 GLY 81 H -0.01 0.06 -0.04 -0.55 8.43 7.90 1x6aA20 GLY 81 HA2 -0.01 0.05 0.18 -0.51 4.01 3.72 1x6aA20 GLY 81 HA3 -0.01 0.18 0.40 -0.51 4.01 4.08