============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 9 0.900 27.032 7.080 -20.120 -99.200 -91.000 PHE 33 1.000 -13.932 0.335 -0.026 -99.200 -91.000 TRP 38 1.040 0.574 6.783 2.322 -99.200 -91.000 TRP6 38 1.020 -1.038 5.897 0.844 -99.200 -91.000 HIS 46 0.900 5.082 19.881 6.415 -99.200 -91.000 TYR 52 0.840 2.459 10.353 -0.333 -99.200 -91.000 PHE 55 1.000 2.460 1.715 -8.594 -99.200 -91.000 TYR 56 0.840 -5.337 -1.861 -7.629 -99.200 -91.000 HIS 71 0.900 -8.573 15.656 -3.384 -99.200 -91.000 TYR 88 0.840 -6.777 -8.479 -5.138 -99.200 -91.000 PHE 90 1.000 -4.444 -3.160 -1.778 -99.200 -91.000 HIS 98 0.900 13.621 15.101 -7.995 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5fA12 GLY 1 HA2 -0.00 -0.07 0.23 -0.51 4.01 3.66 1x5fA12 GLY 1 HA3 -0.00 -0.03 0.13 -0.51 4.01 3.60 1x5fA12 SER 2 H -0.00 0.22 0.15 -0.55 8.46 8.27 1x5fA12 SER 2 HA -0.00 0.09 0.56 -0.75 4.49 4.38 1x5fA12 SER 2 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.94 1x5fA12 SER 2 HB3 -0.00 0.17 -0.14 -0.04 3.93 3.91 1x5fA12 SER 3 H -0.00 0.28 0.20 -0.55 8.46 8.39 1x5fA12 SER 3 HA -0.00 0.10 0.58 -0.75 4.49 4.41 1x5fA12 SER 3 HB2 -0.00 0.07 -0.26 -0.04 3.95 3.72 1x5fA12 SER 3 HB3 -0.00 -0.02 -0.08 -0.04 3.93 3.79 1x5fA12 GLY 4 H -0.00 0.19 0.18 -0.55 8.43 8.25 1x5fA12 GLY 4 HA2 -0.00 0.19 0.92 -0.51 4.01 4.61 1x5fA12 GLY 4 HA3 -0.00 0.06 0.32 -0.51 4.01 3.88 1x5fA12 SER 5 H -0.00 0.13 0.16 -0.55 8.46 8.20 1x5fA12 SER 5 HA -0.00 0.22 0.89 -0.75 4.49 4.84 1x5fA12 SER 5 HB2 -0.00 0.03 0.01 -0.04 3.95 3.95 1x5fA12 SER 5 HB3 -0.00 0.04 -0.04 -0.04 3.93 3.89 1x5fA12 SER 6 H -0.00 0.00 0.16 -0.55 8.46 8.08 1x5fA12 SER 6 HA -0.00 0.24 0.95 -0.75 4.49 4.92 1x5fA12 SER 6 HB2 -0.01 0.05 -0.02 -0.04 3.95 3.94 1x5fA12 SER 6 HB3 -0.01 0.03 -0.07 -0.04 3.93 3.84 1x5fA12 GLY 7 H -0.00 -0.06 0.12 -0.55 8.43 7.93 1x5fA12 GLY 7 HA2 0.00 -0.02 0.38 -0.51 4.01 3.86 1x5fA12 GLY 7 HA3 0.01 0.19 0.67 -0.51 4.01 4.37 1x5fA12 GLU 8 H 0.00 0.22 0.14 -0.55 8.60 8.41 1x5fA12 GLU 8 HA 0.03 0.07 0.54 -0.75 4.29 4.17 1x5fA12 GLU 8 HB2 -0.08 -0.07 0.08 -0.04 2.09 1.97 1x5fA12 GLU 8 HB3 -0.02 0.14 -0.28 -0.04 1.99 1.79 1x5fA12 GLU 8 HG2 -0.06 0.04 -0.24 -0.04 2.34 2.03 1x5fA12 GLU 8 HG3 -0.07 0.12 -0.08 -0.04 2.34 2.27 1x5fA12 HIS 9 H 0.10 0.13 0.15 -0.55 8.41 8.24 1x5fA12 HIS 9 HA -0.00 0.12 0.54 -0.75 4.63 4.54 1x5fA12 HIS 9 HB2 -0.00 0.03 0.07 -0.04 3.26 3.32 1x5fA12 HIS 9 HB3 -0.00 -0.00 0.12 -0.04 3.20 3.27 1x5fA12 HIS 9 HD2 -0.01 0.02 -0.18 -0.04 6.97 6.76 1x5fA12 HIS 9 HE1 -0.00 0.03 0.04 -0.04 7.75 7.78 1x5fA12 ALA 10 H -0.97 -0.01 0.02 -0.55 8.40 6.90 1x5fA12 ALA 10 HA -0.19 0.20 0.63 -0.75 4.34 4.22 1x5fA12 ALA 10 HB3 -0.42 0.01 0.10 -0.04 1.41 1.06 1x5fA12 PRO 11 HA -0.05 0.13 0.34 -0.51 4.44 4.35 1x5fA12 PRO 11 HB2 -0.03 0.06 0.01 -0.04 2.28 2.28 1x5fA12 PRO 11 HB3 -0.03 0.06 0.10 -0.04 2.02 2.10 1x5fA12 PRO 11 HG2 -0.04 -0.06 0.01 -0.04 2.03 1.90 1x5fA12 PRO 11 HG3 -0.03 0.07 0.07 -0.04 2.03 2.10 1x5fA12 PRO 11 HD2 -0.07 0.02 0.24 -0.04 3.68 3.84 1x5fA12 PRO 11 HD3 -0.04 0.26 0.26 -0.04 3.65 4.09 1x5fA12 ALA 12 H -0.09 -0.07 -0.74 -0.55 8.40 6.96 1x5fA12 ALA 12 HA -0.05 -0.01 0.20 -0.75 4.34 3.73 1x5fA12 ALA 12 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 1x5fA12 THR 13 H -0.04 -0.07 -0.10 -0.55 8.28 7.52 1x5fA12 THR 13 HA -0.02 0.21 0.60 -0.75 4.39 4.42 1x5fA12 THR 13 HB -0.03 0.02 -0.06 -0.04 4.32 4.21 1x5fA12 THR 13 HG23 -0.03 -0.03 -0.05 -0.04 1.22 1.06 1x5fA12 THR 14 H -0.03 0.28 0.11 -0.55 8.28 8.09 1x5fA12 THR 14 HA -0.02 0.04 0.82 -0.75 4.39 4.47 1x5fA12 THR 14 HB 0.03 -0.04 -0.01 -0.04 4.32 4.26 1x5fA12 THR 14 HG23 0.00 0.07 -0.30 -0.04 1.22 0.96 1x5fA12 GLY 15 H -0.04 0.05 0.05 -0.55 8.43 7.94 1x5fA12 GLY 15 HA2 -0.09 -0.02 0.37 -0.51 4.01 3.76 1x5fA12 GLY 15 HA3 -0.19 0.08 0.37 -0.51 4.01 3.76 1x5fA12 PRO 16 HA -0.13 0.06 0.38 -0.51 4.44 4.24 1x5fA12 PRO 16 HB2 -0.06 0.09 -0.00 -0.04 2.28 2.27 1x5fA12 PRO 16 HB3 -0.06 0.00 0.09 -0.04 2.02 2.01 1x5fA12 PRO 16 HG2 -0.04 0.03 -0.03 -0.04 2.03 1.95 1x5fA12 PRO 16 HG3 -0.02 0.03 0.04 -0.04 2.03 2.03 1x5fA12 PRO 16 HD2 -0.11 0.09 0.19 -0.04 3.68 3.81 1x5fA12 PRO 16 HD3 -0.07 0.09 0.15 -0.04 3.65 3.77 1x5fA12 LEU 17 H -0.07 0.13 0.15 -0.55 8.37 8.03 1x5fA12 LEU 17 HA -0.01 0.19 0.88 -0.75 4.35 4.65 1x5fA12 LEU 17 HB2 -0.03 -0.05 0.04 -0.04 1.64 1.56 1x5fA12 LEU 17 HB3 -0.00 -0.00 0.03 -0.04 1.64 1.63 1x5fA12 LEU 17 HG -0.09 0.06 -0.36 -0.04 1.64 1.21 1x5fA12 LEU 17 HD13 -0.03 0.03 -0.05 -0.04 0.93 0.84 1x5fA12 LEU 17 HD23 0.04 0.00 -0.28 -0.04 0.89 0.61 1x5fA12 PRO 18 HA 0.05 0.06 0.40 -0.51 4.44 4.43 1x5fA12 PRO 18 HB2 0.06 0.06 -0.05 -0.04 2.28 2.30 1x5fA12 PRO 18 HB3 0.06 0.02 0.02 -0.04 2.02 2.08 1x5fA12 PRO 18 HG2 0.04 0.05 -0.03 -0.04 2.03 2.04 1x5fA12 PRO 18 HG3 0.04 -0.01 -0.08 -0.04 2.03 1.94 1x5fA12 PRO 18 HD2 0.05 0.15 0.15 -0.04 3.68 3.99 1x5fA12 PRO 18 HD3 0.12 0.13 0.13 -0.04 3.65 4.00 1x5fA12 SER 19 H 0.05 0.05 0.17 -0.55 8.46 8.18 1x5fA12 SER 19 HA 0.02 0.14 0.97 -0.75 4.49 4.86 1x5fA12 SER 19 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 1x5fA12 SER 19 HB3 0.04 -0.11 0.15 -0.04 3.93 3.96 1x5fA12 ALA 20 H 0.01 0.08 0.13 -0.55 8.40 8.06 1x5fA12 ALA 20 HA 0.01 -0.04 0.43 -0.75 4.34 3.98 1x5fA12 ALA 20 HB3 -0.04 0.01 -0.00 -0.04 1.41 1.35 1x5fA12 PRO 21 HA 0.06 0.02 0.39 -0.51 4.44 4.40 1x5fA12 PRO 21 HB2 -0.10 0.15 0.02 -0.04 2.28 2.31 1x5fA12 PRO 21 HB3 -0.12 0.07 0.09 -0.04 2.02 2.01 1x5fA12 PRO 21 HG2 -0.56 -0.01 -0.07 -0.04 2.03 1.36 1x5fA12 PRO 21 HG3 -0.92 0.03 -0.12 -0.04 2.03 0.98 1x5fA12 PRO 21 HD2 -0.15 0.26 0.06 -0.04 3.68 3.80 1x5fA12 PRO 21 HD3 -0.00 0.01 0.03 -0.04 3.65 3.64 1x5fA12 ARG 22 H 0.08 0.29 -0.08 -0.55 8.46 8.20 1x5fA12 ARG 22 HA 0.03 0.21 0.90 -0.75 4.34 4.73 1x5fA12 ARG 22 HB2 0.06 0.08 -0.01 -0.04 1.90 1.99 1x5fA12 ARG 22 HB3 0.04 -0.13 0.17 -0.04 1.80 1.85 1x5fA12 ARG 22 HG2 0.04 -0.01 -0.01 -0.04 1.67 1.65 1x5fA12 ARG 22 HG3 0.03 0.11 -0.20 -0.04 1.67 1.57 1x5fA12 ARG 22 HD2 0.05 -0.16 0.04 -0.04 3.22 3.11 1x5fA12 ARG 22 HD3 0.06 -0.07 -0.11 -0.04 3.22 3.06 1x5fA12 ASP 23 H 0.05 0.17 0.15 -0.55 8.40 8.21 1x5fA12 ASP 23 HA 0.05 0.05 0.31 -0.75 4.63 4.29 1x5fA12 ASP 23 HB2 0.05 -0.01 0.01 -0.04 2.71 2.72 1x5fA12 ASP 23 HB3 0.08 -0.03 -0.12 -0.04 2.70 2.59 1x5fA12 VAL 24 H 0.08 -0.04 -0.47 -0.55 8.24 7.26 1x5fA12 VAL 24 HA 0.25 0.11 0.43 -0.75 4.13 4.17 1x5fA12 VAL 24 HB 0.05 -0.04 0.11 -0.04 2.12 2.20 1x5fA12 VAL 24 HG13 0.06 0.02 -0.17 -0.04 0.97 0.84 1x5fA12 VAL 24 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.76 1x5fA12 VAL 25 H 0.15 0.75 0.49 -0.55 8.24 9.09 1x5fA12 VAL 25 HA 0.05 0.12 0.75 -0.75 4.13 4.29 1x5fA12 VAL 25 HB 0.02 -0.08 0.05 -0.04 2.12 2.08 1x5fA12 VAL 25 HG13 0.04 0.07 -0.34 -0.04 0.97 0.70 1x5fA12 VAL 25 HG23 0.02 0.05 -0.12 -0.04 0.95 0.85 1x5fA12 ALA 26 H 0.00 0.17 0.09 -0.55 8.40 8.12 1x5fA12 ALA 26 HA -0.04 0.16 1.10 -0.75 4.34 4.80 1x5fA12 ALA 26 HB3 -0.09 -0.01 0.01 -0.04 1.41 1.27 1x5fA12 SER 27 H -0.03 0.19 -0.01 -0.55 8.46 8.06 1x5fA12 SER 27 HA -0.03 0.04 0.31 -0.75 4.49 4.07 1x5fA12 SER 27 HB2 -0.05 0.03 -0.04 -0.04 3.95 3.85 1x5fA12 SER 27 HB3 -0.03 -0.04 -0.12 -0.04 3.93 3.70 1x5fA12 LEU 28 H -0.04 0.43 -0.15 -0.55 8.37 8.06 1x5fA12 LEU 28 HA -0.05 0.17 0.55 -0.75 4.35 4.27 1x5fA12 LEU 28 HB2 -0.01 0.16 -0.05 -0.04 1.64 1.70 1x5fA12 LEU 28 HB3 0.02 -0.10 -0.11 -0.04 1.64 1.41 1x5fA12 LEU 28 HG -0.10 -0.01 -0.10 -0.04 1.64 1.40 1x5fA12 LEU 28 HD13 0.04 0.01 -0.09 -0.04 0.93 0.85 1x5fA12 LEU 28 HD23 -0.25 -0.08 -0.39 -0.04 0.89 0.13 1x5fA12 VAL 29 H -0.11 0.23 0.06 -0.55 8.24 7.87 1x5fA12 VAL 29 HA -0.20 0.09 1.05 -0.75 4.13 4.32 1x5fA12 VAL 29 HB -0.07 -0.01 0.13 -0.04 2.12 2.13 1x5fA12 VAL 29 HG13 -0.05 0.05 -0.18 -0.04 0.97 0.75 1x5fA12 VAL 29 HG23 -0.06 0.03 -0.17 -0.04 0.95 0.71 1x5fA12 SER 30 H -0.62 0.23 0.18 -0.55 8.46 7.70 1x5fA12 SER 30 HA -0.31 0.14 0.70 -0.75 4.49 4.27 1x5fA12 SER 30 HB2 -1.27 0.03 -0.03 -0.04 3.95 2.64 1x5fA12 SER 30 HB3 -1.99 0.05 -0.07 -0.04 3.93 1.88 1x5fA12 THR 31 H -0.12 0.15 0.20 -0.55 8.28 7.96 1x5fA12 THR 31 HA -0.03 0.03 0.63 -0.75 4.39 4.27 1x5fA12 THR 31 HB 0.00 0.01 0.17 -0.04 4.32 4.46 1x5fA12 THR 31 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.07 1x5fA12 ARG 32 H -0.04 -0.08 -0.13 -0.55 8.46 7.66 1x5fA12 ARG 32 HA 0.05 0.46 0.85 -0.75 4.34 4.94 1x5fA12 ARG 32 HB2 0.16 -0.06 0.01 -0.04 1.90 1.98 1x5fA12 ARG 32 HB3 0.09 -0.03 0.16 -0.04 1.80 1.97 1x5fA12 ARG 32 HG2 0.04 0.15 -0.05 -0.04 1.67 1.77 1x5fA12 ARG 32 HG3 0.04 -0.11 -0.16 -0.04 1.67 1.41 1x5fA12 ARG 32 HD2 0.05 -0.00 0.02 -0.04 3.22 3.25 1x5fA12 ARG 32 HD3 0.04 0.04 -0.00 -0.04 3.22 3.25 1x5fA12 PHE 33 H -0.15 0.00 -0.26 -0.55 8.34 7.38 1x5fA12 PHE 33 HA -0.05 0.38 0.49 -0.75 4.62 4.69 1x5fA12 PHE 33 HB2 -0.05 0.07 -0.44 -0.04 3.15 2.69 1x5fA12 PHE 33 HB3 -0.03 -0.04 -0.39 -0.04 3.06 2.56 1x5fA12 PHE 33 HD2 -0.04 -0.04 -0.29 -0.04 7.28 6.88 1x5fA12 PHE 33 HE2 -0.03 0.02 -0.16 -0.04 7.38 7.17 1x5fA12 PHE 33 HZ -0.03 0.05 -0.14 -0.04 7.32 7.16 1x5fA12 ILE 34 H 0.29 0.33 0.12 -0.55 8.25 8.44 1x5fA12 ILE 34 HA -0.28 -0.10 0.83 -0.75 4.18 3.88 1x5fA12 ILE 34 HB -0.26 -0.01 0.02 -0.04 1.89 1.60 1x5fA12 ILE 34 HG12 -0.08 0.01 -0.04 -0.04 1.49 1.34 1x5fA12 ILE 34 HG13 0.01 -0.10 -0.85 -0.04 1.21 0.23 1x5fA12 ILE 34 HG23 -0.29 0.08 -0.06 -0.04 0.93 0.61 1x5fA12 ILE 34 HD13 0.25 -0.00 -0.19 -0.04 0.88 0.90 1x5fA12 LYS 35 H -0.04 0.48 0.17 -0.55 8.42 8.47 1x5fA12 LYS 35 HA 0.10 0.10 0.76 -0.75 4.32 4.53 1x5fA12 LYS 35 HB2 0.24 -0.06 0.02 -0.04 1.87 2.02 1x5fA12 LYS 35 HB3 0.03 -0.16 0.13 -0.04 1.79 1.74 1x5fA12 LYS 35 HG2 0.01 -0.00 -0.12 -0.04 1.46 1.31 1x5fA12 LYS 35 HG3 -0.01 0.17 -0.06 -0.04 1.46 1.52 1x5fA12 LYS 35 HD2 0.05 -0.05 -0.12 -0.04 1.69 1.54 1x5fA12 LYS 35 HD3 0.08 -0.02 -0.10 -0.04 1.68 1.60 1x5fA12 LYS 35 HE2 -0.04 0.04 -0.10 -0.04 2.99 2.85 1x5fA12 LYS 35 HE3 -0.05 -0.02 -0.19 -0.04 2.99 2.69 1x5fA12 LEU 36 H 0.00 0.60 0.44 -0.55 8.37 8.87 1x5fA12 LEU 36 HA -0.01 0.19 1.11 -0.75 4.35 4.88 1x5fA12 LEU 36 HB2 0.18 0.09 0.16 -0.04 1.64 2.03 1x5fA12 LEU 36 HB3 0.47 0.01 -0.02 -0.04 1.64 2.06 1x5fA12 LEU 36 HG 0.09 -0.03 -0.14 -0.04 1.64 1.52 1x5fA12 LEU 36 HD13 0.02 0.05 -0.18 -0.04 0.93 0.78 1x5fA12 LEU 36 HD23 -0.51 -0.05 -0.38 -0.04 0.89 -0.09 1x5fA12 THR 37 H 0.11 0.77 0.41 -0.55 8.28 9.02 1x5fA12 THR 37 HA -0.43 0.22 0.93 -0.75 4.39 4.35 1x5fA12 THR 37 HB -0.15 0.08 0.07 -0.04 4.32 4.27 1x5fA12 THR 37 HG23 -0.13 -0.06 -0.16 -0.04 1.22 0.83 1x5fA12 TRP 38 H -0.78 0.66 0.32 -0.55 7.97 7.63 1x5fA12 TRP 38 HA -0.05 0.39 0.77 -0.75 4.62 4.98 1x5fA12 TRP 38 HB2 -0.09 0.21 0.03 -0.04 3.23 3.34 1x5fA12 TRP 38 HB3 -0.06 -0.14 -0.18 -0.04 3.23 2.81 1x5fA12 TRP 38 HD1 -0.37 0.34 -0.22 -0.04 7.22 6.92 1x5fA12 TRP 38 HE1 -1.55 0.06 -0.09 -0.04 10.20 8.58 1x5fA12 TRP 38 HE3 -0.03 -0.05 -0.28 -0.04 7.59 7.19 1x5fA12 TRP 38 HZ2 0.07 0.05 -0.13 -0.04 7.44 7.38 1x5fA12 TRP 38 HZ3 0.01 -0.04 -0.20 -0.04 7.13 6.86 1x5fA12 TRP 38 HH2 0.06 0.01 -0.25 -0.04 7.19 6.96 1x5fA12 ARG 39 H 0.21 0.60 0.11 -0.55 8.46 8.82 1x5fA12 ARG 39 HA -0.01 0.20 0.85 -0.75 4.34 4.63 1x5fA12 ARG 39 HB2 0.07 -0.08 -0.11 -0.04 1.90 1.73 1x5fA12 ARG 39 HB3 0.05 0.02 0.10 -0.04 1.80 1.93 1x5fA12 ARG 39 HG2 -0.00 0.03 0.03 -0.04 1.67 1.69 1x5fA12 ARG 39 HG3 0.01 0.02 -0.12 -0.04 1.67 1.53 1x5fA12 ARG 39 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.12 1x5fA12 ARG 39 HD3 0.02 0.01 0.01 -0.04 3.22 3.23 1x5fA12 THR 40 H 0.06 0.09 0.12 -0.55 8.28 8.00 1x5fA12 THR 40 HA 0.19 0.13 0.47 -0.75 4.39 4.42 1x5fA12 THR 40 HB 0.14 0.25 0.03 -0.04 4.32 4.70 1x5fA12 THR 40 HG23 0.14 0.02 -0.31 -0.04 1.22 1.04 1x5fA12 PRO 41 HA 0.09 0.07 0.45 -0.51 4.44 4.55 1x5fA12 PRO 41 HB2 0.10 -0.28 0.09 -0.04 2.28 2.16 1x5fA12 PRO 41 HB3 0.13 0.28 -0.03 -0.04 2.02 2.36 1x5fA12 PRO 41 HG2 0.17 -0.20 0.17 -0.04 2.03 2.13 1x5fA12 PRO 41 HG3 0.27 0.02 0.08 -0.04 2.03 2.36 1x5fA12 PRO 41 HD2 0.28 0.22 0.27 -0.04 3.68 4.41 1x5fA12 PRO 41 HD3 0.35 0.18 0.22 -0.04 3.65 4.37 1x5fA12 ALA 42 H 0.06 0.23 0.14 -0.55 8.40 8.28 1x5fA12 ALA 42 HA 0.05 0.11 0.30 -0.75 4.34 4.06 1x5fA12 ALA 42 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 1x5fA12 SER 43 H 0.06 0.04 -0.22 -0.55 8.46 7.79 1x5fA12 SER 43 HA 0.04 0.12 0.44 -0.75 4.49 4.34 1x5fA12 SER 43 HB2 0.04 0.03 0.11 -0.04 3.95 4.09 1x5fA12 SER 43 HB3 0.06 -0.12 0.12 -0.04 3.93 3.95 1x5fA12 ASP 44 H 0.09 0.08 -0.34 -0.55 8.40 7.68 1x5fA12 ASP 44 HA 0.07 0.24 0.94 -0.75 4.63 5.13 1x5fA12 ASP 44 HB2 0.11 0.04 0.13 -0.04 2.71 2.95 1x5fA12 ASP 44 HB3 0.12 -0.34 0.15 -0.04 2.70 2.59 1x5fA12 PRO 45 HA 0.12 0.18 0.33 -0.51 4.44 4.56 1x5fA12 PRO 45 HB2 0.19 0.01 0.00 -0.04 2.28 2.44 1x5fA12 PRO 45 HB3 0.09 0.07 0.06 -0.04 2.02 2.20 1x5fA12 PRO 45 HG2 0.03 -0.03 0.02 -0.04 2.03 2.00 1x5fA12 PRO 45 HG3 0.03 0.07 0.04 -0.04 2.03 2.13 1x5fA12 PRO 45 HD2 0.05 0.02 0.22 -0.04 3.68 3.93 1x5fA12 PRO 45 HD3 0.05 0.33 -0.10 -0.04 3.65 3.89 1x5fA12 HIS 46 H 0.20 -0.07 -0.35 -0.55 8.41 7.65 1x5fA12 HIS 46 HA 0.06 0.29 0.88 -0.75 4.63 5.11 1x5fA12 HIS 46 HB2 0.04 -0.05 0.05 -0.04 3.26 3.26 1x5fA12 HIS 46 HB3 0.04 -0.03 0.01 -0.04 3.20 3.17 1x5fA12 HIS 46 HD2 0.03 0.02 -0.49 -0.04 6.97 6.48 1x5fA12 HIS 46 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71 1x5fA12 GLY 47 H 0.18 -0.09 -0.13 -0.55 8.43 7.84 1x5fA12 GLY 47 HA2 0.11 -0.08 0.32 -0.51 4.01 3.84 1x5fA12 GLY 47 HA3 0.29 0.18 0.34 -0.51 4.01 4.30 1x5fA12 ASP 48 H 0.13 -0.09 -0.61 -0.55 8.40 7.28 1x5fA12 ASP 48 HA 0.08 0.27 0.72 -0.75 4.63 4.94 1x5fA12 ASP 48 HB2 0.12 -0.13 -0.01 -0.04 2.71 2.65 1x5fA12 ASP 48 HB3 0.06 -0.01 0.02 -0.04 2.70 2.74 1x5fA12 ASN 49 H 0.04 -0.04 -0.17 -0.55 8.53 7.82 1x5fA12 ASN 49 HA 0.00 0.27 0.79 -0.75 4.76 5.07 1x5fA12 ASN 49 HB2 -0.02 -0.02 0.18 -0.04 2.88 2.99 1x5fA12 ASN 49 HB3 0.01 0.05 0.02 -0.04 2.79 2.83 1x5fA12 ASN 49 HD21 -0.00 0.10 -0.33 -0.04 7.03 6.75 1x5fA12 ASN 49 HD22 0.03 -0.03 -0.05 -0.04 7.74 7.65 1x5fA12 LEU 50 H -0.05 0.25 -0.53 -0.55 8.37 7.49 1x5fA12 LEU 50 HA -0.08 0.24 0.91 -0.75 4.35 4.67 1x5fA12 LEU 50 HB2 -0.18 -0.05 -0.22 -0.04 1.64 1.15 1x5fA12 LEU 50 HB3 -0.06 -0.07 -0.24 -0.04 1.64 1.22 1x5fA12 LEU 50 HG -0.04 -0.27 -0.17 -0.04 1.64 1.12 1x5fA12 LEU 50 HD13 -0.26 0.10 0.02 -0.04 0.93 0.75 1x5fA12 LEU 50 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 1x5fA12 THR 51 H -0.09 0.40 0.26 -0.55 8.28 8.31 1x5fA12 THR 51 HA -0.07 -0.08 0.67 -0.75 4.39 4.16 1x5fA12 THR 51 HB -0.00 -0.00 -0.06 -0.04 4.32 4.21 1x5fA12 THR 51 HG23 0.06 -0.01 -0.01 -0.04 1.22 1.22 1x5fA12 TYR 52 H 0.19 0.14 0.23 -0.55 8.29 8.30 1x5fA12 TYR 52 HA 0.10 0.34 1.12 -0.75 4.56 5.37 1x5fA12 TYR 52 HB2 0.56 0.01 0.14 -0.04 3.06 3.73 1x5fA12 TYR 52 HB3 0.31 -0.01 -0.05 -0.04 2.98 3.19 1x5fA12 TYR 52 HD2 0.17 0.01 -0.21 -0.04 7.15 7.08 1x5fA12 TYR 52 HE2 0.15 0.06 0.00 -0.04 6.85 7.02 1x5fA12 SER 53 H 0.16 0.74 0.30 -0.55 8.46 9.11 1x5fA12 SER 53 HA 0.05 0.19 0.79 -0.75 4.49 4.77 1x5fA12 SER 53 HB2 0.19 0.07 -0.01 -0.04 3.95 4.16 1x5fA12 SER 53 HB3 -0.24 -0.01 -0.16 -0.04 3.93 3.47 1x5fA12 VAL 54 H -0.07 0.20 0.15 -0.55 8.24 7.96 1x5fA12 VAL 54 HA 0.11 0.39 1.02 -0.75 4.13 4.90 1x5fA12 VAL 54 HB 0.22 0.00 0.12 -0.04 2.12 2.42 1x5fA12 VAL 54 HG13 0.40 -0.01 -0.29 -0.04 0.97 1.03 1x5fA12 VAL 54 HG23 0.21 -0.02 -0.29 -0.04 0.95 0.82 1x5fA12 PHE 55 H 0.41 0.70 0.25 -0.55 8.34 9.15 1x5fA12 PHE 55 HA -0.11 0.41 0.89 -0.75 4.62 5.06 1x5fA12 PHE 55 HB2 -0.04 0.00 0.10 -0.04 3.15 3.17 1x5fA12 PHE 55 HB3 -0.10 0.02 -0.16 -0.04 3.06 2.78 1x5fA12 PHE 55 HD2 -0.05 0.16 -0.17 -0.04 7.28 7.18 1x5fA12 PHE 55 HE2 -0.02 0.01 -0.17 -0.04 7.38 7.16 1x5fA12 PHE 55 HZ -0.01 -0.00 -0.14 -0.04 7.32 7.12 1x5fA12 TYR 56 H -0.52 0.51 0.27 -0.55 8.29 7.99 1x5fA12 TYR 56 HA -0.33 0.41 0.91 -0.75 4.56 4.80 1x5fA12 TYR 56 HB2 -0.77 -0.03 -0.13 -0.04 3.06 2.09 1x5fA12 TYR 56 HB3 -0.81 -0.04 -0.14 -0.04 2.98 1.94 1x5fA12 TYR 56 HD2 -0.14 -0.03 -0.13 -0.04 7.15 6.81 1x5fA12 TYR 56 HE2 -0.06 -0.00 -0.08 -0.04 6.85 6.66 1x5fA12 THR 57 H -0.05 0.29 0.14 -0.55 8.28 8.11 1x5fA12 THR 57 HA 0.09 0.08 0.56 -0.75 4.39 4.36 1x5fA12 THR 57 HB -0.03 0.06 -0.35 -0.04 4.32 3.96 1x5fA12 THR 57 HG23 -0.00 0.00 -0.23 -0.04 1.22 0.95 1x5fA12 LYS 58 H 0.18 0.15 0.09 -0.55 8.42 8.29 1x5fA12 LYS 58 HA -0.15 0.23 0.58 -0.75 4.32 4.24 1x5fA12 LYS 58 HB2 0.07 0.07 0.18 -0.04 1.87 2.15 1x5fA12 LYS 58 HB3 -0.00 -0.25 0.19 -0.04 1.79 1.69 1x5fA12 LYS 58 HG2 -0.11 -0.21 0.02 -0.04 1.46 1.12 1x5fA12 LYS 58 HG3 -0.34 0.30 0.16 -0.04 1.46 1.54 1x5fA12 LYS 58 HD2 -0.18 0.03 0.04 -0.04 1.69 1.54 1x5fA12 LYS 58 HD3 -0.07 0.03 0.05 -0.04 1.68 1.65 1x5fA12 LYS 58 HE2 -0.02 -0.10 0.03 -0.04 2.99 2.86 1x5fA12 LYS 58 HE3 -0.05 0.01 0.02 -0.04 2.99 2.93 1x5fA12 GLU 59 H -0.09 0.22 0.09 -0.55 8.60 8.27 1x5fA12 GLU 59 HA -0.01 0.11 0.26 -0.75 4.29 3.90 1x5fA12 GLU 59 HB2 -0.02 0.03 -0.06 -0.04 2.09 2.00 1x5fA12 GLU 59 HB3 -0.02 0.00 0.02 -0.04 1.99 1.96 1x5fA12 GLU 59 HG2 -0.08 -0.00 -0.04 -0.04 2.34 2.17 1x5fA12 GLU 59 HG3 -0.08 -0.14 0.04 -0.04 2.34 2.11 1x5fA12 GLY 60 H -0.05 -0.13 -0.65 -0.55 8.43 7.05 1x5fA12 GLY 60 HA2 -0.02 0.13 0.63 -0.51 4.01 4.24 1x5fA12 GLY 60 HA3 -0.02 -0.08 0.23 -0.51 4.01 3.62 1x5fA12 ILE 61 H -0.01 -0.13 -0.03 -0.55 8.25 7.53 1x5fA12 ILE 61 HA 0.00 0.02 0.51 -0.75 4.18 3.96 1x5fA12 ILE 61 HB 0.04 -0.05 0.11 -0.04 1.89 1.95 1x5fA12 ILE 61 HG12 0.01 -0.09 0.06 -0.04 1.49 1.43 1x5fA12 ILE 61 HG13 0.04 0.02 0.07 -0.04 1.21 1.31 1x5fA12 ILE 61 HG23 0.02 0.01 0.07 -0.04 0.93 0.99 1x5fA12 ILE 61 HD13 0.01 0.00 0.01 -0.04 0.88 0.87 1x5fA12 ALA 62 H 0.00 -0.01 0.18 -0.55 8.40 8.03 1x5fA12 ALA 62 HA -0.01 0.28 0.73 -0.75 4.34 4.60 1x5fA12 ALA 62 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 1x5fA12 ARG 63 H 0.00 -0.09 0.09 -0.55 8.46 7.91 1x5fA12 ARG 63 HA -0.01 0.06 0.46 -0.75 4.34 4.09 1x5fA12 ARG 63 HB2 0.00 -0.07 0.17 -0.04 1.90 1.96 1x5fA12 ARG 63 HB3 -0.01 0.07 -0.02 -0.04 1.80 1.80 1x5fA12 ARG 63 HG2 -0.01 0.06 0.03 -0.04 1.67 1.71 1x5fA12 ARG 63 HG3 -0.00 -0.07 0.06 -0.04 1.67 1.62 1x5fA12 ARG 63 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 1x5fA12 ARG 63 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 1x5fA12 GLU 64 H -0.02 0.16 0.24 -0.55 8.60 8.43 1x5fA12 GLU 64 HA -0.14 0.32 1.00 -0.75 4.29 4.71 1x5fA12 GLU 64 HB2 -0.06 0.01 -0.37 -0.04 2.09 1.64 1x5fA12 GLU 64 HB3 -0.02 0.07 -0.25 -0.04 1.99 1.75 1x5fA12 GLU 64 HG2 0.04 -0.06 0.05 -0.04 2.34 2.33 1x5fA12 GLU 64 HG3 0.22 -0.06 -0.34 -0.04 2.34 2.11 1x5fA12 ARG 65 H -0.64 0.48 0.29 -0.55 8.46 8.04 1x5fA12 ARG 65 HA -0.21 0.12 0.93 -0.75 4.34 4.43 1x5fA12 ARG 65 HB2 -0.98 0.01 0.11 -0.04 1.90 1.01 1x5fA12 ARG 65 HB3 -0.20 0.04 0.05 -0.04 1.80 1.64 1x5fA12 ARG 65 HG2 -0.19 -0.05 -0.23 -0.04 1.67 1.17 1x5fA12 ARG 65 HG3 -0.07 0.03 -0.01 -0.04 1.67 1.58 1x5fA12 ARG 65 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.09 1x5fA12 ARG 65 HD3 -0.05 0.01 0.01 -0.04 3.22 3.15 1x5fA12 VAL 66 H -0.22 0.13 0.18 -0.55 8.24 7.78 1x5fA12 VAL 66 HA -0.69 0.31 0.72 -0.75 4.13 3.72 1x5fA12 VAL 66 HB -0.59 0.03 -0.03 -0.04 2.12 1.49 1x5fA12 VAL 66 HG13 -0.16 -0.01 -0.09 -0.04 0.97 0.66 1x5fA12 VAL 66 HG23 -1.38 -0.02 -0.20 -0.04 0.95 -0.69 1x5fA12 GLU 67 H -0.21 0.26 0.19 -0.55 8.60 8.30 1x5fA12 GLU 67 HA 0.00 0.15 0.94 -0.75 4.29 4.63 1x5fA12 GLU 67 HB2 0.25 0.07 -0.08 -0.04 2.09 2.29 1x5fA12 GLU 67 HB3 0.14 -0.06 0.12 -0.04 1.99 2.15 1x5fA12 GLU 67 HG2 0.07 0.02 0.06 -0.04 2.34 2.45 1x5fA12 GLU 67 HG3 0.09 -0.02 0.01 -0.04 2.34 2.38 1x5fA12 ASN 68 H -0.01 0.17 0.04 -0.55 8.53 8.18 1x5fA12 ASN 68 HA 0.05 0.10 0.52 -0.75 4.76 4.68 1x5fA12 ASN 68 HB2 0.01 0.03 -0.03 -0.04 2.88 2.84 1x5fA12 ASN 68 HB3 0.02 0.03 -0.06 -0.04 2.79 2.74 1x5fA12 ASN 68 HD21 -0.01 0.01 -0.16 -0.04 7.03 6.83 1x5fA12 ASN 68 HD22 -0.04 0.02 -0.13 -0.04 7.74 7.55 1x5fA12 THR 69 H 0.15 0.36 0.25 -0.55 8.28 8.49 1x5fA12 THR 69 HA 0.12 -0.03 0.44 -0.75 4.39 4.16 1x5fA12 THR 69 HB 0.15 -0.05 0.16 -0.04 4.32 4.55 1x5fA12 THR 69 HG23 0.35 0.05 0.08 -0.04 1.22 1.67 1x5fA12 SER 70 H 0.05 0.10 0.25 -0.55 8.46 8.32 1x5fA12 SER 70 HA -0.09 0.06 0.35 -0.75 4.49 4.06 1x5fA12 SER 70 HB2 0.15 -0.05 0.13 -0.04 3.95 4.15 1x5fA12 SER 70 HB3 -0.21 0.01 0.07 -0.04 3.93 3.75 1x5fA12 HIS 71 H 0.15 -0.03 -0.66 -0.55 8.41 7.33 1x5fA12 HIS 71 HA 0.02 0.23 0.91 -0.75 4.63 5.03 1x5fA12 HIS 71 HB2 0.01 -0.09 -0.01 -0.04 3.26 3.13 1x5fA12 HIS 71 HB3 0.01 0.08 0.05 -0.04 3.20 3.30 1x5fA12 HIS 71 HD2 -0.00 0.02 0.01 -0.04 6.97 6.95 1x5fA12 HIS 71 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.62 1x5fA12 PRO 72 HA 0.07 -0.05 0.48 -0.51 4.44 4.42 1x5fA12 PRO 72 HB2 0.02 0.11 -0.14 -0.04 2.28 2.23 1x5fA12 PRO 72 HB3 0.02 -0.01 0.01 -0.04 2.02 1.99 1x5fA12 PRO 72 HG2 0.06 0.05 0.15 -0.04 2.03 2.24 1x5fA12 PRO 72 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 1x5fA12 PRO 72 HD2 0.12 0.07 0.25 -0.04 3.68 4.07 1x5fA12 PRO 72 HD3 0.03 0.19 0.17 -0.04 3.65 4.00 1x5fA12 GLY 73 H 0.11 0.08 0.25 -0.55 8.43 8.33 1x5fA12 GLY 73 HA2 0.25 0.38 0.55 -0.51 4.01 4.68 1x5fA12 GLY 73 HA3 0.13 0.10 0.85 -0.51 4.01 4.58 1x5fA12 GLU 74 H 0.16 0.19 -0.52 -0.55 8.60 7.88 1x5fA12 GLU 74 HA -0.02 -0.05 0.34 -0.75 4.29 3.81 1x5fA12 GLU 74 HB2 0.11 0.15 0.14 -0.04 2.09 2.45 1x5fA12 GLU 74 HB3 0.07 -0.02 0.12 -0.04 1.99 2.12 1x5fA12 GLU 74 HG2 -0.13 -0.07 0.15 -0.04 2.34 2.25 1x5fA12 GLU 74 HG3 -0.05 -0.04 0.09 -0.04 2.34 2.30 1x5fA12 MET 75 H -0.20 0.07 0.20 -0.55 8.47 7.99 1x5fA12 MET 75 HA -0.84 0.22 0.73 -0.75 4.52 3.87 1x5fA12 MET 75 HB2 -0.27 -0.11 0.16 -0.04 2.15 1.89 1x5fA12 MET 75 HB3 -0.42 0.31 0.36 -0.04 2.03 2.24 1x5fA12 MET 75 HG2 -0.10 0.18 -0.03 -0.04 2.63 2.64 1x5fA12 MET 75 HG3 -0.12 -0.09 0.06 -0.04 2.56 2.36 1x5fA12 MET 75 HE3 -0.15 0.06 -0.21 -0.04 2.10 1.75 1x5fA12 GLN 76 H -0.48 0.13 -0.39 -0.55 8.47 7.18 1x5fA12 GLN 76 HA -0.89 0.09 0.47 -0.75 4.36 3.28 1x5fA12 GLN 76 HB2 -0.24 0.19 0.23 -0.04 2.15 2.30 1x5fA12 GLN 76 HB3 -0.35 0.08 -0.04 -0.04 2.02 1.67 1x5fA12 GLN 76 HG2 -0.17 -0.03 -0.18 -0.04 2.40 1.98 1x5fA12 GLN 76 HG3 -0.15 -0.01 -0.07 -0.04 2.39 2.12 1x5fA12 GLN 76 HE21 -0.12 0.02 -0.00 -0.04 6.97 6.82 1x5fA12 GLN 76 HE22 -0.13 -0.01 0.03 -0.04 7.69 7.54 1x5fA12 VAL 77 H -0.16 0.41 0.24 -0.55 8.24 8.17 1x5fA12 VAL 77 HA -0.02 0.07 0.66 -0.75 4.13 4.09 1x5fA12 VAL 77 HB 0.14 0.07 -0.25 -0.04 2.12 2.05 1x5fA12 VAL 77 HG13 0.33 0.01 -0.23 -0.04 0.97 1.04 1x5fA12 VAL 77 HG23 0.09 -0.02 0.02 -0.04 0.95 1.00 1x5fA12 THR 78 H -0.01 0.17 0.16 -0.55 8.28 8.05 1x5fA12 THR 78 HA 0.05 0.20 0.93 -0.75 4.39 4.82 1x5fA12 THR 78 HB -0.16 0.01 0.09 -0.04 4.32 4.23 1x5fA12 THR 78 HG23 -0.54 -0.01 -0.22 -0.04 1.22 0.41 1x5fA12 ILE 79 H 0.11 0.45 0.17 -0.55 8.25 8.43 1x5fA12 ILE 79 HA -0.03 0.18 0.90 -0.75 4.18 4.48 1x5fA12 ILE 79 HB 0.07 -0.07 0.20 -0.04 1.89 2.05 1x5fA12 ILE 79 HG12 0.10 0.01 -0.14 -0.04 1.49 1.42 1x5fA12 ILE 79 HG13 0.38 -0.01 -0.09 -0.04 1.21 1.44 1x5fA12 ILE 79 HG23 -0.72 0.06 -0.11 -0.04 0.93 0.12 1x5fA12 ILE 79 HD13 0.18 0.02 -0.16 -0.04 0.88 0.88 1x5fA12 GLN 80 H -0.05 0.20 0.03 -0.55 8.47 8.10 1x5fA12 GLN 80 HA 0.11 0.13 0.66 -0.75 4.36 4.50 1x5fA12 GLN 80 HB2 -0.04 0.05 0.03 -0.04 2.15 2.15 1x5fA12 GLN 80 HB3 -0.01 -0.07 0.14 -0.04 2.02 2.04 1x5fA12 GLN 80 HG2 -0.22 -0.04 -0.12 -0.04 2.40 1.98 1x5fA12 GLN 80 HG3 -0.17 -0.01 -0.15 -0.04 2.39 2.03 1x5fA12 GLN 80 HE21 -0.24 -0.03 -0.06 -0.04 6.97 6.59 1x5fA12 GLN 80 HE22 -0.14 0.02 -0.03 -0.04 7.69 7.50 1x5fA12 ASN 81 H 0.03 0.10 0.20 -0.55 8.53 8.31 1x5fA12 ASN 81 HA 0.02 -0.01 0.37 -0.75 4.76 4.39 1x5fA12 ASN 81 HB2 0.01 0.21 0.25 -0.04 2.88 3.31 1x5fA12 ASN 81 HB3 0.02 -0.03 0.16 -0.04 2.79 2.90 1x5fA12 ASN 81 HD21 0.00 0.28 -0.45 -0.04 7.03 6.82 1x5fA12 ASN 81 HD22 0.00 -0.03 -0.14 -0.04 7.74 7.53 1x5fA12 LEU 82 H 0.01 0.37 0.09 -0.55 8.37 8.29 1x5fA12 LEU 82 HA -0.11 0.18 0.82 -0.75 4.35 4.48 1x5fA12 LEU 82 HB2 -0.02 -0.06 -0.52 -0.04 1.64 1.00 1x5fA12 LEU 82 HB3 -0.18 -0.00 -0.12 -0.04 1.64 1.30 1x5fA12 LEU 82 HG -0.17 0.06 -0.63 -0.04 1.64 0.87 1x5fA12 LEU 82 HD13 -0.01 -0.08 -0.17 -0.04 0.93 0.63 1x5fA12 LEU 82 HD23 -0.60 0.02 -0.20 -0.04 0.89 0.08 1x5fA12 MET 83 H 0.13 0.12 0.06 -0.55 8.47 8.24 1x5fA12 MET 83 HA 0.09 0.19 0.87 -0.75 4.52 4.91 1x5fA12 MET 83 HB2 0.14 -0.04 -0.00 -0.04 2.15 2.21 1x5fA12 MET 83 HB3 0.27 -0.05 0.06 -0.04 2.03 2.26 1x5fA12 MET 83 HG2 0.08 -0.06 -0.07 -0.04 2.63 2.54 1x5fA12 MET 83 HG3 0.08 0.25 -0.11 -0.04 2.56 2.74 1x5fA12 MET 83 HE3 0.06 -0.02 -0.02 -0.04 2.10 2.08 1x5fA12 PRO 84 HA 0.05 0.02 0.47 -0.51 4.44 4.47 1x5fA12 PRO 84 HB2 0.02 -0.15 0.09 -0.04 2.28 2.20 1x5fA12 PRO 84 HB3 0.02 0.07 0.30 -0.04 2.02 2.37 1x5fA12 PRO 84 HG2 0.03 -0.02 0.04 -0.04 2.03 2.05 1x5fA12 PRO 84 HG3 0.03 0.00 0.10 -0.04 2.03 2.12 1x5fA12 PRO 84 HD2 0.06 0.02 0.24 -0.04 3.68 3.96 1x5fA12 PRO 84 HD3 0.05 0.26 0.30 -0.04 3.65 4.22 1x5fA12 ALA 85 H 0.03 0.11 -0.48 -0.55 8.40 7.51 1x5fA12 ALA 85 HA 0.01 0.17 0.03 -0.75 4.34 3.80 1x5fA12 ALA 85 HB3 0.01 -0.01 -0.11 -0.04 1.41 1.26 1x5fA12 THR 86 H 0.05 0.07 -0.36 -0.55 8.28 7.50 1x5fA12 THR 86 HA -0.10 0.09 0.83 -0.75 4.39 4.46 1x5fA12 THR 86 HB 0.11 0.15 -0.05 -0.04 4.32 4.50 1x5fA12 THR 86 HG23 -0.56 -0.02 -0.07 -0.04 1.22 0.53 1x5fA12 VAL 87 H -0.16 0.12 0.09 -0.55 8.24 7.75 1x5fA12 VAL 87 HA -0.02 0.12 0.45 -0.75 4.13 3.93 1x5fA12 VAL 87 HB -0.11 -0.07 0.09 -0.04 2.12 1.98 1x5fA12 VAL 87 HG13 -0.00 0.02 -0.15 -0.04 0.97 0.80 1x5fA12 VAL 87 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.86 1x5fA12 TYR 88 H 0.14 0.55 0.31 -0.55 8.29 8.74 1x5fA12 TYR 88 HA -0.03 0.07 0.73 -0.75 4.56 4.58 1x5fA12 TYR 88 HB2 0.12 0.09 0.04 -0.04 3.06 3.27 1x5fA12 TYR 88 HB3 -0.38 -0.06 -0.14 -0.04 2.98 2.36 1x5fA12 TYR 88 HD2 0.03 -0.03 -0.26 -0.04 7.15 6.85 1x5fA12 TYR 88 HE2 0.04 0.07 0.01 -0.04 6.85 6.92 1x5fA12 ILE 89 H 0.05 0.76 0.22 -0.55 8.25 8.74 1x5fA12 ILE 89 HA 0.13 0.35 0.88 -0.75 4.18 4.79 1x5fA12 ILE 89 HB 0.02 0.04 0.11 -0.04 1.89 2.02 1x5fA12 ILE 89 HG12 0.02 0.03 -0.04 -0.04 1.49 1.46 1x5fA12 ILE 89 HG13 0.02 0.05 -0.09 -0.04 1.21 1.15 1x5fA12 ILE 89 HG23 0.05 0.01 -0.23 -0.04 0.93 0.73 1x5fA12 ILE 89 HD13 0.04 0.00 -0.23 -0.04 0.88 0.66 1x5fA12 PHE 90 H 0.38 0.65 0.31 -0.55 8.34 9.12 1x5fA12 PHE 90 HA 0.17 0.24 0.73 -0.75 4.62 5.01 1x5fA12 PHE 90 HB2 0.10 -0.00 0.05 -0.04 3.15 3.26 1x5fA12 PHE 90 HB3 0.12 -0.04 -0.14 -0.04 3.06 2.96 1x5fA12 PHE 90 HD2 0.14 0.08 -0.12 -0.04 7.28 7.34 1x5fA12 PHE 90 HE2 -0.02 0.04 -0.08 -0.04 7.38 7.28 1x5fA12 PHE 90 HZ -0.10 0.01 -0.13 -0.04 7.32 7.06 1x5fA12 ARG 91 H 0.23 0.36 0.17 -0.55 8.46 8.66 1x5fA12 ARG 91 HA 0.06 0.22 0.84 -0.75 4.34 4.70 1x5fA12 ARG 91 HB2 0.09 -0.07 0.09 -0.04 1.90 1.96 1x5fA12 ARG 91 HB3 -0.01 0.06 -0.13 -0.04 1.80 1.68 1x5fA12 ARG 91 HG2 0.04 0.03 -0.42 -0.04 1.67 1.28 1x5fA12 ARG 91 HG3 0.05 0.13 -0.30 -0.04 1.67 1.51 1x5fA12 ARG 91 HD2 -0.04 0.16 -0.15 -0.04 3.22 3.14 1x5fA12 ARG 91 HD3 -0.02 -0.05 -0.13 -0.04 3.22 2.98 1x5fA12 VAL 92 H -0.09 0.20 0.09 -0.55 8.24 7.89 1x5fA12 VAL 92 HA -0.23 0.36 0.94 -0.75 4.13 4.45 1x5fA12 VAL 92 HB -0.61 -0.02 0.05 -0.04 2.12 1.49 1x5fA12 VAL 92 HG13 -2.14 0.01 -0.12 -0.04 0.97 -1.32 1x5fA12 VAL 92 HG23 -0.43 0.00 -0.15 -0.04 0.95 0.33 1x5fA12 MET 93 H -0.06 0.57 0.35 -0.55 8.47 8.79 1x5fA12 MET 93 HA -0.01 0.09 0.90 -0.75 4.52 4.75 1x5fA12 MET 93 HB2 -0.02 0.05 -0.06 -0.04 2.15 2.08 1x5fA12 MET 93 HB3 0.17 -0.01 -0.08 -0.04 2.03 2.07 1x5fA12 MET 93 HG2 0.04 0.03 -0.06 -0.04 2.63 2.60 1x5fA12 MET 93 HG3 0.01 0.01 -0.33 -0.04 2.56 2.21 1x5fA12 MET 93 HE3 0.31 -0.01 -0.15 -0.04 2.10 2.20 1x5fA12 ALA 94 H 0.08 0.12 0.13 -0.55 8.40 8.18 1x5fA12 ALA 94 HA -0.01 0.28 0.79 -0.75 4.34 4.65 1x5fA12 ALA 94 HB3 0.07 -0.00 -0.03 -0.04 1.41 1.41 1x5fA12 GLN 95 H -0.17 0.46 0.16 -0.55 8.47 8.38 1x5fA12 GLN 95 HA 0.01 0.39 0.93 -0.75 4.36 4.93 1x5fA12 GLN 95 HB2 -0.01 0.02 -0.07 -0.04 2.15 2.05 1x5fA12 GLN 95 HB3 -0.00 -0.02 -0.10 -0.04 2.02 1.86 1x5fA12 GLN 95 HG2 0.04 -0.06 -0.40 -0.04 2.40 1.94 1x5fA12 GLN 95 HG3 0.05 0.15 -0.21 -0.04 2.39 2.34 1x5fA12 GLN 95 HE21 0.05 -0.05 -0.22 -0.04 6.97 6.71 1x5fA12 GLN 95 HE22 0.03 -0.03 -0.22 -0.04 7.69 7.42 1x5fA12 ASN 96 H 0.02 0.29 0.24 -0.55 8.53 8.52 1x5fA12 ASN 96 HA -0.05 0.31 1.05 -0.75 4.76 5.31 1x5fA12 ASN 96 HB2 -0.06 0.03 0.16 -0.04 2.88 2.97 1x5fA12 ASN 96 HB3 -0.01 -0.03 -0.07 -0.04 2.79 2.64 1x5fA12 ASN 96 HD21 -0.32 0.16 -0.02 -0.04 7.03 6.81 1x5fA12 ASN 96 HD22 -0.26 0.03 0.02 -0.04 7.74 7.49 1x5fA12 LYS 97 H -0.11 0.19 0.17 -0.55 8.42 8.12 1x5fA12 LYS 97 HA -0.07 0.06 0.31 -0.75 4.32 3.87 1x5fA12 LYS 97 HB2 -0.13 0.04 0.08 -0.04 1.87 1.81 1x5fA12 LYS 97 HB3 -0.13 -0.00 0.16 -0.04 1.79 1.78 1x5fA12 LYS 97 HG2 -0.49 -0.13 0.04 -0.04 1.46 0.84 1x5fA12 LYS 97 HG3 -0.64 0.13 -0.22 -0.04 1.46 0.68 1x5fA12 LYS 97 HD2 -0.16 0.02 -0.02 -0.04 1.69 1.49 1x5fA12 LYS 97 HD3 -0.18 -0.02 0.02 -0.04 1.68 1.46 1x5fA12 LYS 97 HE2 -0.29 -0.02 -0.02 -0.04 2.99 2.62 1x5fA12 LYS 97 HE3 -0.45 0.05 -0.06 -0.04 2.99 2.49 1x5fA12 HIS 98 H -0.22 -0.15 -0.70 -0.55 8.41 6.79 1x5fA12 HIS 98 HA -0.00 0.08 0.47 -0.75 4.63 4.42 1x5fA12 HIS 98 HB2 -0.00 -0.21 0.12 -0.04 3.26 3.13 1x5fA12 HIS 98 HB3 -0.00 0.12 -0.01 -0.04 3.20 3.26 1x5fA12 HIS 98 HD2 -0.00 0.05 -0.04 -0.04 6.97 6.93 1x5fA12 HIS 98 HE1 0.00 -0.09 -0.04 -0.04 7.75 7.57 1x5fA12 GLY 99 H 0.12 -0.03 0.09 -0.55 8.43 8.06 1x5fA12 GLY 99 HA2 0.03 0.07 0.25 -0.51 4.01 3.86 1x5fA12 GLY 99 HA3 0.05 0.09 0.56 -0.51 4.01 4.20 1x5fA12 SER 100 H 0.03 0.17 0.11 -0.55 8.46 8.23 1x5fA12 SER 100 HA 0.04 0.15 0.70 -0.75 4.49 4.62 1x5fA12 SER 100 HB2 0.02 0.06 -0.04 -0.04 3.95 3.95 1x5fA12 SER 100 HB3 0.07 -0.04 0.03 -0.04 3.93 3.95 1x5fA12 GLY 101 H 0.03 0.40 0.22 -0.55 8.43 8.53 1x5fA12 GLY 101 HA2 -0.00 0.08 0.50 -0.51 4.01 4.08 1x5fA12 GLY 101 HA3 0.01 0.01 0.41 -0.51 4.01 3.94 1x5fA12 GLU 102 H -0.00 0.23 0.20 -0.55 8.60 8.48 1x5fA12 GLU 102 HA -0.04 0.20 0.77 -0.75 4.29 4.46 1x5fA12 GLU 102 HB2 -0.02 0.06 0.11 -0.04 2.09 2.21 1x5fA12 GLU 102 HB3 -0.01 -0.31 0.16 -0.04 1.99 1.79 1x5fA12 GLU 102 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.24 1x5fA12 GLU 102 HG3 -0.03 0.10 0.00 -0.04 2.34 2.37 1x5fA12 SER 103 H -0.07 0.16 0.14 -0.55 8.46 8.14 1x5fA12 SER 103 HA -0.07 0.12 0.76 -0.75 4.49 4.54 1x5fA12 SER 103 HB2 -0.14 0.06 -0.06 -0.04 3.95 3.76 1x5fA12 SER 103 HB3 -0.20 -0.02 -0.03 -0.04 3.93 3.64 1x5fA12 SER 104 H -0.07 0.62 0.34 -0.55 8.46 8.80 1x5fA12 SER 104 HA -0.03 -0.05 0.33 -0.75 4.49 3.98 1x5fA12 SER 104 HB2 -0.06 -0.01 0.20 -0.04 3.95 4.04 1x5fA12 SER 104 HB3 -0.12 0.17 0.29 -0.04 3.93 4.23 1x5fA12 ALA 105 H -0.01 0.03 0.17 -0.55 8.40 8.04 1x5fA12 ALA 105 HA -0.00 0.13 0.47 -0.75 4.34 4.18 1x5fA12 ALA 105 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 1x5fA12 PRO 106 HA 0.05 0.15 0.34 -0.51 4.44 4.47 1x5fA12 PRO 106 HB2 0.03 -0.02 -0.02 -0.04 2.28 2.23 1x5fA12 PRO 106 HB3 0.01 0.06 0.03 -0.04 2.02 2.08 1x5fA12 PRO 106 HG2 0.02 -0.02 0.15 -0.04 2.03 2.13 1x5fA12 PRO 106 HG3 0.00 0.03 0.08 -0.04 2.03 2.11 1x5fA12 PRO 106 HD2 0.01 0.01 0.21 -0.04 3.68 3.87 1x5fA12 PRO 106 HD3 -0.00 0.19 0.20 -0.04 3.65 4.00 1x5fA12 LEU 107 H 0.11 0.70 0.32 -0.55 8.37 8.96 1x5fA12 LEU 107 HA 0.08 0.07 0.72 -0.75 4.35 4.46 1x5fA12 LEU 107 HB2 0.09 0.06 0.03 -0.04 1.64 1.78 1x5fA12 LEU 107 HB3 0.19 0.01 0.18 -0.04 1.64 1.97 1x5fA12 LEU 107 HG 0.13 -0.02 -0.41 -0.04 1.64 1.29 1x5fA12 LEU 107 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 1x5fA12 LEU 107 HD23 0.06 -0.03 -0.23 -0.04 0.89 0.64 1x5fA12 ARG 108 H 0.08 0.18 0.17 -0.55 8.46 8.33 1x5fA12 ARG 108 HA 0.13 0.17 0.67 -0.75 4.34 4.55 1x5fA12 ARG 108 HB2 0.05 0.04 0.04 -0.04 1.90 1.99 1x5fA12 ARG 108 HB3 0.05 -0.01 0.18 -0.04 1.80 1.98 1x5fA12 ARG 108 HG2 0.05 -0.03 -0.10 -0.04 1.67 1.55 1x5fA12 ARG 108 HG3 0.03 -0.01 -0.05 -0.04 1.67 1.60 1x5fA12 ARG 108 HD2 0.05 0.00 -0.23 -0.04 3.22 3.00 1x5fA12 ARG 108 HD3 0.07 -0.02 -0.69 -0.04 3.22 2.54 1x5fA12 VAL 109 H 0.25 0.83 0.40 -0.55 8.24 9.17 1x5fA12 VAL 109 HA 0.10 0.14 0.96 -0.75 4.13 4.58 1x5fA12 VAL 109 HB 0.47 0.03 0.09 -0.04 2.12 2.67 1x5fA12 VAL 109 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 1x5fA12 VAL 109 HG23 0.08 0.04 -0.26 -0.04 0.95 0.77 1x5fA12 GLU 110 H 0.07 0.22 0.09 -0.55 8.60 8.43 1x5fA12 GLU 110 HA 0.08 0.15 0.77 -0.75 4.29 4.54 1x5fA12 GLU 110 HB2 0.02 -0.06 -0.07 -0.04 2.09 1.94 1x5fA12 GLU 110 HB3 0.02 0.02 0.10 -0.04 1.99 2.10 1x5fA12 GLU 110 HG2 0.02 0.29 -0.30 -0.04 2.34 2.31 1x5fA12 GLU 110 HG3 -0.00 -0.12 -0.28 -0.04 2.34 1.90 1x5fA12 THR 111 H 0.12 0.33 0.02 -0.55 8.28 8.20 1x5fA12 THR 111 HA 0.02 0.12 0.27 -0.75 4.39 4.05 1x5fA12 THR 111 HB 0.03 -0.11 0.20 -0.04 4.32 4.40 1x5fA12 THR 111 HG23 0.10 0.05 -0.10 -0.04 1.22 1.23 1x5fA12 GLN 112 H -0.02 0.22 0.03 -0.55 8.47 8.15 1x5fA12 GLN 112 HA -0.00 0.28 0.92 -0.75 4.36 4.80 1x5fA12 GLN 112 HB2 -0.03 -0.07 -0.06 -0.04 2.15 1.95 1x5fA12 GLN 112 HB3 -0.02 0.06 0.06 -0.04 2.02 2.08 1x5fA12 GLN 112 HG2 -0.03 0.07 -0.19 -0.04 2.40 2.20 1x5fA12 GLN 112 HG3 -0.06 0.01 -0.09 -0.04 2.39 2.21 1x5fA12 GLN 112 HE21 -0.07 0.19 0.16 -0.04 6.97 7.20 1x5fA12 GLN 112 HE22 -0.05 -0.11 0.06 -0.04 7.69 7.55 1x5fA12 PRO 113 HA 0.01 0.03 0.40 -0.51 4.44 4.36 1x5fA12 PRO 113 HB2 0.00 0.06 0.06 -0.04 2.28 2.36 1x5fA12 PRO 113 HB3 0.00 0.06 0.08 -0.04 2.02 2.13 1x5fA12 PRO 113 HG2 -0.00 0.05 0.18 -0.04 2.03 2.21 1x5fA12 PRO 113 HG3 -0.00 0.06 0.11 -0.04 2.03 2.16 1x5fA12 PRO 113 HD2 -0.00 0.11 0.23 -0.04 3.68 3.97 1x5fA12 PRO 113 HD3 0.00 0.19 0.21 -0.04 3.65 4.01 1x5fA12 GLU 114 H 0.01 0.19 0.20 -0.55 8.60 8.44 1x5fA12 GLU 114 HA 0.00 0.20 0.73 -0.75 4.29 4.46 1x5fA12 GLU 114 HB2 0.01 -0.01 0.22 -0.04 2.09 2.27 1x5fA12 GLU 114 HB3 0.00 -0.04 0.08 -0.04 1.99 1.99 1x5fA12 GLU 114 HG2 0.01 0.04 0.18 -0.04 2.34 2.53 1x5fA12 GLU 114 HG3 0.01 0.01 -0.01 -0.04 2.34 2.32 1x5fA12 SER 115 H 0.01 0.12 -0.58 -0.55 8.46 7.46 1x5fA12 SER 115 HA 0.01 0.18 0.89 -0.75 4.49 4.81 1x5fA12 SER 115 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 1x5fA12 SER 115 HB3 0.01 -0.01 -0.06 -0.04 3.93 3.82 1x5fA12 GLY 116 H 0.01 0.05 0.10 -0.55 8.43 8.05 1x5fA12 GLY 116 HA2 0.00 0.04 0.36 -0.51 4.01 3.90 1x5fA12 GLY 116 HA3 0.00 -0.00 0.33 -0.51 4.01 3.83 1x5fA12 PRO 117 HA 0.00 0.08 0.49 -0.51 4.44 4.50 1x5fA12 PRO 117 HB2 0.00 0.04 0.02 -0.04 2.28 2.30 1x5fA12 PRO 117 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 1x5fA12 PRO 117 HG2 0.00 0.00 0.05 -0.04 2.03 2.04 1x5fA12 PRO 117 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1x5fA12 PRO 117 HD2 0.00 0.03 0.22 -0.04 3.68 3.88 1x5fA12 PRO 117 HD3 0.00 0.16 0.15 -0.04 3.65 3.92 1x5fA12 SER 118 H 0.00 0.17 0.21 -0.55 8.46 8.29 1x5fA12 SER 118 HA 0.00 0.19 0.80 -0.75 4.49 4.73 1x5fA12 SER 118 HB2 0.00 -0.01 -0.03 -0.04 3.95 3.87 1x5fA12 SER 118 HB3 0.00 -0.05 0.07 -0.04 3.93 3.90 1x5fA12 SER 119 H 0.00 0.23 0.12 -0.55 8.46 8.26 1x5fA12 SER 119 HA -0.00 0.16 0.92 -0.75 4.49 4.81 1x5fA12 SER 119 HB2 0.00 0.06 -0.10 -0.04 3.95 3.87 1x5fA12 SER 119 HB3 0.00 0.00 0.09 -0.04 3.93 3.98 1x5fA12 GLY 120 H -0.00 0.21 0.04 -0.55 8.43 8.13 1x5fA12 GLY 120 HA2 -0.00 0.27 0.77 -0.51 4.01 4.54 1x5fA12 GLY 120 HA3 -0.00 0.06 0.15 -0.51 4.01 3.71