============================================================================= 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 12 0.900 -21.138 -21.607 -0.149 -99.200 -91.000 TYR 35 0.840 14.227 -2.119 -3.748 -99.200 -91.000 TRP 38 1.040 1.352 -5.712 -0.577 -99.200 -91.000 TRP6 38 1.020 2.731 -4.957 -2.335 -99.200 -91.000 PHE 46 1.000 -15.218 -14.491 -6.895 -99.200 -91.000 PHE 51 1.000 -2.063 -7.355 -3.829 -99.200 -91.000 TYR 55 0.840 2.705 9.573 -2.939 -99.200 -91.000 TRP 64 1.040 -3.612 8.853 2.959 -99.200 -91.000 TRP6 64 1.020 -1.904 7.321 3.506 -99.200 -91.000 TYR 89 0.840 7.630 10.966 0.803 -99.200 -91.000 PHE 91 1.000 6.196 5.226 0.830 -99.200 -91.000 TYR 111 0.840 12.594 5.955 3.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4zA11 GLY 1 HA2 -0.00 -0.04 0.16 -0.51 4.01 3.63 1x4zA11 GLY 1 HA3 -0.00 -0.05 0.16 -0.51 4.01 3.61 1x4zA11 SER 2 H -0.00 0.19 0.12 -0.55 8.46 8.22 1x4zA11 SER 2 HA -0.00 0.08 0.55 -0.75 4.49 4.37 1x4zA11 SER 2 HB2 -0.00 -0.06 -0.14 -0.04 3.95 3.71 1x4zA11 SER 2 HB3 -0.00 -0.01 -0.03 -0.04 3.93 3.84 1x4zA11 SER 3 H -0.00 0.27 0.20 -0.55 8.46 8.38 1x4zA11 SER 3 HA -0.00 0.13 0.59 -0.75 4.49 4.46 1x4zA11 SER 3 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.04 1x4zA11 SER 3 HB3 -0.00 0.07 -0.21 -0.04 3.93 3.74 1x4zA11 GLY 4 H -0.00 0.26 0.12 -0.55 8.43 8.26 1x4zA11 GLY 4 HA2 -0.00 0.06 0.30 -0.51 4.01 3.86 1x4zA11 GLY 4 HA3 -0.00 0.06 0.58 -0.51 4.01 4.14 1x4zA11 SER 5 H -0.00 0.16 0.14 -0.55 8.46 8.21 1x4zA11 SER 5 HA -0.00 0.04 0.34 -0.75 4.49 4.11 1x4zA11 SER 5 HB2 -0.00 -0.06 -0.17 -0.04 3.95 3.68 1x4zA11 SER 5 HB3 -0.00 0.17 0.26 -0.04 3.93 4.32 1x4zA11 SER 6 H -0.00 0.05 -0.03 -0.55 8.46 7.93 1x4zA11 SER 6 HA -0.00 0.22 0.93 -0.75 4.49 4.88 1x4zA11 SER 6 HB2 0.00 0.05 0.04 -0.04 3.95 4.00 1x4zA11 SER 6 HB3 0.00 0.02 -0.16 -0.04 3.93 3.75 1x4zA11 GLY 7 H 0.00 0.20 0.17 -0.55 8.43 8.25 1x4zA11 GLY 7 HA2 -0.00 0.19 0.91 -0.51 4.01 4.61 1x4zA11 GLY 7 HA3 -0.00 0.04 0.27 -0.51 4.01 3.81 1x4zA11 SER 8 H -0.00 0.22 0.17 -0.55 8.46 8.30 1x4zA11 SER 8 HA 0.00 0.16 0.82 -0.75 4.49 4.71 1x4zA11 SER 8 HB2 0.00 0.01 -0.02 -0.04 3.95 3.89 1x4zA11 SER 8 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 1x4zA11 GLN 9 H 0.01 0.10 0.13 -0.55 8.47 8.16 1x4zA11 GLN 9 HA 0.01 0.11 0.47 -0.75 4.36 4.20 1x4zA11 GLN 9 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 1x4zA11 GLN 9 HB3 0.02 0.08 -0.09 -0.04 2.02 1.98 1x4zA11 GLN 9 HG2 0.01 0.04 0.03 -0.04 2.40 2.44 1x4zA11 GLN 9 HG3 0.01 -0.04 0.02 -0.04 2.39 2.33 1x4zA11 GLN 9 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 1x4zA11 GLN 9 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 1x4zA11 PRO 10 HA -0.01 0.06 0.41 -0.51 4.44 4.39 1x4zA11 PRO 10 HB2 0.00 -0.00 0.08 -0.04 2.28 2.32 1x4zA11 PRO 10 HB3 -0.01 0.04 0.11 -0.04 2.02 2.11 1x4zA11 PRO 10 HG2 0.03 0.02 0.17 -0.04 2.03 2.21 1x4zA11 PRO 10 HG3 0.01 0.04 0.12 -0.04 2.03 2.15 1x4zA11 PRO 10 HD2 0.02 0.05 0.21 -0.04 3.68 3.91 1x4zA11 PRO 10 HD3 0.01 0.18 0.23 -0.04 3.65 4.03 1x4zA11 ASP 11 H 0.01 0.24 0.18 -0.55 8.40 8.28 1x4zA11 ASP 11 HA 0.08 0.12 0.91 -0.75 4.63 4.99 1x4zA11 ASP 11 HB2 0.03 -0.02 0.19 -0.04 2.71 2.88 1x4zA11 ASP 11 HB3 0.04 0.05 0.06 -0.04 2.70 2.81 1x4zA11 HIS 12 H 0.30 0.16 0.04 -0.55 8.41 8.35 1x4zA11 HIS 12 HA -0.02 -0.03 0.27 -0.75 4.63 4.10 1x4zA11 HIS 12 HB2 -0.02 0.00 0.04 -0.04 3.26 3.25 1x4zA11 HIS 12 HB3 -0.04 0.03 -0.03 -0.04 3.20 3.12 1x4zA11 HIS 12 HD2 -0.01 0.06 0.05 -0.04 6.97 7.02 1x4zA11 HIS 12 HE1 -0.02 0.00 -0.00 -0.04 7.75 7.68 1x4zA11 GLY 13 H 0.01 0.08 0.04 -0.55 8.43 8.01 1x4zA11 GLY 13 HA2 0.05 0.07 0.42 -0.51 4.01 4.04 1x4zA11 GLY 13 HA3 0.03 0.11 0.38 -0.51 4.01 4.02 1x4zA11 ARG 14 H -0.01 0.10 0.12 -0.55 8.46 8.11 1x4zA11 ARG 14 HA 0.01 0.06 0.45 -0.75 4.34 4.11 1x4zA11 ARG 14 HB2 -0.03 -0.07 0.22 -0.04 1.90 1.97 1x4zA11 ARG 14 HB3 -0.01 0.08 0.09 -0.04 1.80 1.92 1x4zA11 ARG 14 HG2 0.00 0.04 0.07 -0.04 1.67 1.73 1x4zA11 ARG 14 HG3 -0.02 -0.03 0.09 -0.04 1.67 1.67 1x4zA11 ARG 14 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.17 1x4zA11 ARG 14 HD3 -0.01 0.04 0.03 -0.04 3.22 3.24 1x4zA11 LEU 15 H 0.02 0.15 0.37 -0.55 8.37 8.37 1x4zA11 LEU 15 HA -0.05 0.13 0.83 -0.75 4.35 4.50 1x4zA11 LEU 15 HB2 -0.02 -0.00 0.11 -0.04 1.64 1.69 1x4zA11 LEU 15 HB3 -0.11 0.09 0.19 -0.04 1.64 1.76 1x4zA11 LEU 15 HG -0.17 -0.03 -0.23 -0.04 1.64 1.16 1x4zA11 LEU 15 HD13 -1.10 -0.01 -0.08 -0.04 0.93 -0.30 1x4zA11 LEU 15 HD23 -0.25 -0.02 0.05 -0.04 0.89 0.63 1x4zA11 SER 16 H -0.03 0.45 0.29 -0.55 8.46 8.62 1x4zA11 SER 16 HA 0.02 0.17 0.84 -0.75 4.49 4.76 1x4zA11 SER 16 HB2 -0.00 -0.07 0.03 -0.04 3.95 3.87 1x4zA11 SER 16 HB3 0.01 0.08 0.05 -0.04 3.93 4.03 1x4zA11 PRO 17 HA 0.05 -0.02 0.27 -0.51 4.44 4.24 1x4zA11 PRO 17 HB2 0.02 0.25 -0.21 -0.04 2.28 2.30 1x4zA11 PRO 17 HB3 0.02 -0.03 -0.24 -0.04 2.02 1.73 1x4zA11 PRO 17 HG2 0.01 0.02 -0.05 -0.04 2.03 1.97 1x4zA11 PRO 17 HG3 0.01 0.04 0.01 -0.04 2.03 2.05 1x4zA11 PRO 17 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 1x4zA11 PRO 17 HD3 0.02 0.17 0.13 -0.04 3.65 3.93 1x4zA11 PRO 18 HA 0.05 -0.20 -0.13 -0.51 4.44 3.65 1x4zA11 PRO 18 HB2 0.08 0.11 -0.05 -0.04 2.28 2.38 1x4zA11 PRO 18 HB3 0.07 0.01 -0.02 -0.04 2.02 2.04 1x4zA11 PRO 18 HG2 0.03 0.12 -0.16 -0.04 2.03 1.98 1x4zA11 PRO 18 HG3 0.03 -0.10 -0.27 -0.04 2.03 1.64 1x4zA11 PRO 18 HD2 0.03 0.14 -0.23 -0.04 3.68 3.58 1x4zA11 PRO 18 HD3 0.05 0.04 0.04 -0.04 3.65 3.74 1x4zA11 GLU 19 H 0.05 0.07 -0.06 -0.55 8.60 8.12 1x4zA11 GLU 19 HA 0.02 0.17 0.80 -0.75 4.29 4.52 1x4zA11 GLU 19 HB2 0.02 0.01 0.14 -0.04 2.09 2.22 1x4zA11 GLU 19 HB3 0.03 -0.01 0.04 -0.04 1.99 2.00 1x4zA11 GLU 19 HG2 0.05 -0.19 0.07 -0.04 2.34 2.23 1x4zA11 GLU 19 HG3 0.04 0.26 -0.40 -0.04 2.34 2.20 1x4zA11 ALA 20 H 0.01 0.08 0.17 -0.55 8.40 8.11 1x4zA11 ALA 20 HA 0.00 0.25 0.54 -0.75 4.34 4.38 1x4zA11 ALA 20 HB3 -0.02 0.01 -0.10 -0.04 1.41 1.26 1x4zA11 PRO 21 HA 0.08 -0.15 0.52 -0.51 4.44 4.39 1x4zA11 PRO 21 HB2 0.16 0.06 -0.13 -0.04 2.28 2.33 1x4zA11 PRO 21 HB3 0.14 -0.07 0.05 -0.04 2.02 2.10 1x4zA11 PRO 21 HG2 -0.07 0.10 0.05 -0.04 2.03 2.07 1x4zA11 PRO 21 HG3 -0.06 -0.07 -0.19 -0.04 2.03 1.66 1x4zA11 PRO 21 HD2 -0.02 0.23 0.38 -0.04 3.68 4.23 1x4zA11 PRO 21 HD3 0.05 0.13 0.28 -0.04 3.65 4.07 1x4zA11 ASP 22 H 0.09 0.52 0.25 -0.55 8.40 8.71 1x4zA11 ASP 22 HA 0.05 0.02 0.38 -0.75 4.63 4.33 1x4zA11 ASP 22 HB2 0.05 0.21 0.26 -0.04 2.71 3.19 1x4zA11 ASP 22 HB3 0.08 -0.13 0.06 -0.04 2.70 2.67 1x4zA11 ARG 23 H 0.06 0.06 0.17 -0.55 8.46 8.19 1x4zA11 ARG 23 HA 0.07 0.24 0.65 -0.75 4.34 4.55 1x4zA11 ARG 23 HB2 0.06 -0.08 0.13 -0.04 1.90 1.96 1x4zA11 ARG 23 HB3 0.07 -0.05 0.11 -0.04 1.80 1.88 1x4zA11 ARG 23 HG2 0.10 0.10 -0.06 -0.04 1.67 1.76 1x4zA11 ARG 23 HG3 0.09 0.24 -0.06 -0.04 1.67 1.89 1x4zA11 ARG 23 HD2 0.09 0.06 -0.29 -0.04 3.22 3.05 1x4zA11 ARG 23 HD3 0.07 -0.06 -0.10 -0.04 3.22 3.09 1x4zA11 PRO 24 HA 0.20 0.21 0.39 -0.51 4.44 4.72 1x4zA11 PRO 24 HB2 0.14 0.05 -0.17 -0.04 2.28 2.26 1x4zA11 PRO 24 HB3 0.18 -0.04 -0.15 -0.04 2.02 1.97 1x4zA11 PRO 24 HG2 0.17 0.05 -0.06 -0.04 2.03 2.14 1x4zA11 PRO 24 HG3 0.07 -0.10 -0.19 -0.04 2.03 1.77 1x4zA11 PRO 24 HD2 0.10 0.21 0.29 -0.04 3.68 4.24 1x4zA11 PRO 24 HD3 0.07 0.24 0.25 -0.04 3.65 4.17 1x4zA11 THR 25 H 0.10 0.50 0.34 -0.55 8.28 8.68 1x4zA11 THR 25 HA 0.07 0.15 0.76 -0.75 4.39 4.62 1x4zA11 THR 25 HB 0.04 0.07 0.13 -0.04 4.32 4.52 1x4zA11 THR 25 HG23 0.03 -0.04 -0.03 -0.04 1.22 1.13 1x4zA11 ILE 26 H 0.05 0.17 0.17 -0.55 8.25 8.09 1x4zA11 ILE 26 HA -0.17 0.23 0.95 -0.75 4.18 4.43 1x4zA11 ILE 26 HB 0.16 -0.03 0.04 -0.04 1.89 2.02 1x4zA11 ILE 26 HG12 0.12 -0.06 -0.10 -0.04 1.49 1.41 1x4zA11 ILE 26 HG13 0.22 0.11 -0.11 -0.04 1.21 1.38 1x4zA11 ILE 26 HG23 -0.61 0.01 -0.09 -0.04 0.93 0.20 1x4zA11 ILE 26 HD13 -0.07 0.03 -0.42 -0.04 0.88 0.38 1x4zA11 SER 27 H -0.12 0.38 0.19 -0.55 8.46 8.36 1x4zA11 SER 27 HA 0.07 0.23 0.90 -0.75 4.49 4.94 1x4zA11 SER 27 HB2 0.10 0.10 0.02 -0.04 3.95 4.13 1x4zA11 SER 27 HB3 0.13 -0.04 0.05 -0.04 3.93 4.03 1x4zA11 THR 28 H 0.10 0.20 0.12 -0.55 8.28 8.15 1x4zA11 THR 28 HA 0.02 0.17 0.84 -0.75 4.39 4.66 1x4zA11 THR 28 HB 0.08 0.01 0.18 -0.04 4.32 4.54 1x4zA11 THR 28 HG23 0.06 0.01 -0.12 -0.04 1.22 1.12 1x4zA11 ALA 29 H -0.18 0.26 0.26 -0.55 8.40 8.19 1x4zA11 ALA 29 HA -0.25 0.22 0.79 -0.75 4.34 4.34 1x4zA11 ALA 29 HB3 -1.29 -0.05 -0.21 -0.04 1.41 -0.18 1x4zA11 SER 30 H -0.15 0.44 0.20 -0.55 8.46 8.40 1x4zA11 SER 30 HA -0.05 0.19 0.48 -0.75 4.49 4.36 1x4zA11 SER 30 HB2 -0.13 0.09 -0.39 -0.04 3.95 3.48 1x4zA11 SER 30 HB3 -0.08 -0.27 -0.00 -0.04 3.93 3.54 1x4zA11 GLU 31 H -0.02 0.15 0.13 -0.55 8.60 8.33 1x4zA11 GLU 31 HA 0.03 0.39 0.60 -0.75 4.29 4.55 1x4zA11 GLU 31 HB2 0.02 -0.09 0.03 -0.04 2.09 2.00 1x4zA11 GLU 31 HB3 0.01 0.01 0.02 -0.04 1.99 1.98 1x4zA11 GLU 31 HG2 -0.00 -0.08 -0.08 -0.04 2.34 2.14 1x4zA11 GLU 31 HG3 0.01 0.02 -0.24 -0.04 2.34 2.09 1x4zA11 THR 32 H -0.02 -0.05 -0.09 -0.55 8.28 7.57 1x4zA11 THR 32 HA 0.02 0.27 0.78 -0.75 4.39 4.71 1x4zA11 THR 32 HB -0.01 -0.07 0.17 -0.04 4.32 4.37 1x4zA11 THR 32 HG23 0.00 0.03 -0.13 -0.04 1.22 1.08 1x4zA11 SER 33 H -0.05 0.01 -0.23 -0.55 8.46 7.64 1x4zA11 SER 33 HA -0.08 0.48 0.75 -0.75 4.49 4.88 1x4zA11 SER 33 HB2 -0.12 0.06 -0.61 -0.04 3.95 3.24 1x4zA11 SER 33 HB3 -0.08 -0.11 -0.32 -0.04 3.93 3.38 1x4zA11 VAL 34 H -0.20 0.40 0.12 -0.55 8.24 8.01 1x4zA11 VAL 34 HA -0.30 -0.15 0.84 -0.75 4.13 3.76 1x4zA11 VAL 34 HB -0.50 0.22 0.13 -0.04 2.12 1.93 1x4zA11 VAL 34 HG13 -0.47 -0.00 -0.21 -0.04 0.97 0.25 1x4zA11 VAL 34 HG23 -0.60 0.02 -0.09 -0.04 0.95 0.24 1x4zA11 TYR 35 H -0.17 0.16 -0.06 -0.55 8.29 7.68 1x4zA11 TYR 35 HA -0.06 0.10 0.53 -0.75 4.56 4.37 1x4zA11 TYR 35 HB2 -0.06 -0.08 -0.05 -0.04 3.06 2.83 1x4zA11 TYR 35 HB3 -0.04 0.08 -0.17 -0.04 2.98 2.81 1x4zA11 TYR 35 HD2 -0.02 0.04 -0.28 -0.04 7.15 6.84 1x4zA11 TYR 35 HE2 -0.01 0.05 -0.05 -0.04 6.85 6.81 1x4zA11 VAL 36 H 0.10 0.75 0.44 -0.55 8.24 8.98 1x4zA11 VAL 36 HA -0.01 0.46 1.03 -0.75 4.13 4.86 1x4zA11 VAL 36 HB 0.09 -0.04 0.16 -0.04 2.12 2.30 1x4zA11 VAL 36 HG13 0.14 0.01 -0.14 -0.04 0.97 0.94 1x4zA11 VAL 36 HG23 -0.39 0.02 -0.08 -0.04 0.95 0.45 1x4zA11 THR 37 H 0.10 0.29 0.21 -0.55 8.28 8.32 1x4zA11 THR 37 HA -0.01 0.26 1.18 -0.75 4.39 5.06 1x4zA11 THR 37 HB -0.01 -0.07 0.09 -0.04 4.32 4.29 1x4zA11 THR 37 HG23 -0.17 0.03 -0.13 -0.04 1.22 0.91 1x4zA11 TRP 38 H -0.34 0.63 0.28 -0.55 7.97 7.99 1x4zA11 TRP 38 HA -0.05 0.20 0.77 -0.75 4.62 4.79 1x4zA11 TRP 38 HB2 -0.09 0.04 -0.12 -0.04 3.23 3.01 1x4zA11 TRP 38 HB3 -0.07 -0.03 -0.19 -0.04 3.23 2.90 1x4zA11 TRP 38 HD1 -0.32 -0.08 -0.31 -0.04 7.22 6.47 1x4zA11 TRP 38 HE1 -1.76 0.00 -0.11 -0.04 10.20 8.29 1x4zA11 TRP 38 HE3 -0.06 -0.13 -0.28 -0.04 7.59 7.08 1x4zA11 TRP 38 HZ2 -0.16 0.10 -0.05 -0.04 7.44 7.29 1x4zA11 TRP 38 HZ3 -0.02 -0.08 -0.17 -0.04 7.13 6.82 1x4zA11 TRP 38 HH2 0.02 -0.03 -0.27 -0.04 7.19 6.88 1x4zA11 ILE 39 H 0.16 0.16 -0.07 -0.55 8.25 7.95 1x4zA11 ILE 39 HA -0.19 0.27 0.90 -0.75 4.18 4.41 1x4zA11 ILE 39 HB 0.01 -0.10 0.12 -0.04 1.89 1.88 1x4zA11 ILE 39 HG12 -0.04 -0.08 -0.50 -0.04 1.49 0.83 1x4zA11 ILE 39 HG13 -0.03 -0.02 -0.10 -0.04 1.21 1.01 1x4zA11 ILE 39 HG23 -0.04 0.03 -0.06 -0.04 0.93 0.82 1x4zA11 ILE 39 HD13 -0.14 0.02 -0.09 -0.04 0.88 0.63 1x4zA11 PRO 40 HA 0.14 -0.05 0.49 -0.51 4.44 4.51 1x4zA11 PRO 40 HB2 0.21 0.06 -0.13 -0.04 2.28 2.38 1x4zA11 PRO 40 HB3 0.22 0.02 0.03 -0.04 2.02 2.25 1x4zA11 PRO 40 HG2 0.06 0.04 0.07 -0.04 2.03 2.15 1x4zA11 PRO 40 HG3 0.08 0.10 0.00 -0.04 2.03 2.18 1x4zA11 PRO 40 HD2 -0.16 0.12 0.20 -0.04 3.68 3.81 1x4zA11 PRO 40 HD3 -0.35 0.16 -0.03 -0.04 3.65 3.39 1x4zA11 ARG 41 H 0.09 0.09 0.16 -0.55 8.46 8.26 1x4zA11 ARG 41 HA 0.04 0.21 0.83 -0.75 4.34 4.66 1x4zA11 ARG 41 HB2 0.04 -0.12 0.16 -0.04 1.90 1.94 1x4zA11 ARG 41 HB3 0.03 0.01 0.06 -0.04 1.80 1.86 1x4zA11 ARG 41 HG2 0.06 -0.04 0.17 -0.04 1.67 1.82 1x4zA11 ARG 41 HG3 0.04 0.03 0.04 -0.04 1.67 1.74 1x4zA11 ARG 41 HD2 0.04 0.07 -0.45 -0.04 3.22 2.83 1x4zA11 ARG 41 HD3 0.04 0.12 0.04 -0.04 3.22 3.38 1x4zA11 GLY 42 H 0.06 0.11 0.13 -0.55 8.43 8.18 1x4zA11 GLY 42 HA2 0.05 0.25 0.89 -0.51 4.01 4.68 1x4zA11 GLY 42 HA3 0.04 0.00 0.34 -0.51 4.01 3.89 1x4zA11 ASN 43 H 0.05 0.11 0.18 -0.55 8.53 8.32 1x4zA11 ASN 43 HA 0.08 0.22 0.91 -0.75 4.76 5.21 1x4zA11 ASN 43 HB2 0.07 0.23 0.23 -0.04 2.88 3.37 1x4zA11 ASN 43 HB3 0.09 0.03 -0.06 -0.04 2.79 2.81 1x4zA11 ASN 43 HD21 0.06 -0.07 -0.11 -0.04 7.03 6.87 1x4zA11 ASN 43 HD22 0.04 0.01 -0.25 -0.04 7.74 7.50 1x4zA11 GLY 44 H 0.03 -0.04 0.04 -0.55 8.43 7.92 1x4zA11 GLY 44 HA2 0.01 0.07 0.14 -0.51 4.01 3.72 1x4zA11 GLY 44 HA3 0.04 0.22 0.10 -0.51 4.01 3.86 1x4zA11 GLY 45 H 0.01 -0.07 -0.43 -0.55 8.43 7.40 1x4zA11 GLY 45 HA2 -0.07 -0.03 0.29 -0.51 4.01 3.69 1x4zA11 GLY 45 HA3 -0.17 0.21 0.84 -0.51 4.01 4.39 1x4zA11 PHE 46 H 0.08 0.24 -0.39 -0.55 8.34 7.70 1x4zA11 PHE 46 HA 0.00 0.22 0.84 -0.75 4.62 4.93 1x4zA11 PHE 46 HB2 -0.00 0.00 -0.05 -0.04 3.15 3.06 1x4zA11 PHE 46 HB3 -0.01 0.03 -0.04 -0.04 3.06 3.00 1x4zA11 PHE 46 HD2 0.00 0.02 -0.03 -0.04 7.28 7.23 1x4zA11 PHE 46 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1x4zA11 PHE 46 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 1x4zA11 PRO 47 HA 0.07 0.01 0.44 -0.51 4.44 4.45 1x4zA11 PRO 47 HB2 0.02 0.12 0.02 -0.04 2.28 2.40 1x4zA11 PRO 47 HB3 0.06 0.01 0.09 -0.04 2.02 2.14 1x4zA11 PRO 47 HG2 0.00 0.01 0.13 -0.04 2.03 2.13 1x4zA11 PRO 47 HG3 0.06 0.04 0.09 -0.04 2.03 2.18 1x4zA11 PRO 47 HD2 0.29 0.06 0.19 -0.04 3.68 4.18 1x4zA11 PRO 47 HD3 0.30 0.17 0.18 -0.04 3.65 4.26 1x4zA11 ILE 48 H 0.03 0.10 0.20 -0.55 8.25 8.02 1x4zA11 ILE 48 HA -0.05 -0.03 0.32 -0.75 4.18 3.66 1x4zA11 ILE 48 HB -0.10 -0.01 0.06 -0.04 1.89 1.81 1x4zA11 ILE 48 HG12 0.01 -0.02 0.04 -0.04 1.49 1.49 1x4zA11 ILE 48 HG13 0.05 -0.00 0.13 -0.04 1.21 1.35 1x4zA11 ILE 48 HG23 -0.63 -0.01 -0.17 -0.04 0.93 0.09 1x4zA11 ILE 48 HD13 0.31 0.01 -0.05 -0.04 0.88 1.11 1x4zA11 GLN 49 H -0.11 0.26 0.36 -0.55 8.47 8.44 1x4zA11 GLN 49 HA -0.08 0.11 0.73 -0.75 4.36 4.37 1x4zA11 GLN 49 HB2 -0.08 0.26 0.30 -0.04 2.15 2.59 1x4zA11 GLN 49 HB3 -0.07 -0.04 0.03 -0.04 2.02 1.90 1x4zA11 GLN 49 HG2 -0.07 0.05 0.05 -0.04 2.40 2.39 1x4zA11 GLN 49 HG3 -0.07 -0.17 0.14 -0.04 2.39 2.25 1x4zA11 GLN 49 HE21 -0.10 -0.02 0.00 -0.04 6.97 6.80 1x4zA11 GLN 49 HE22 -0.07 0.02 -0.06 -0.04 7.69 7.54 1x4zA11 SER 50 H -0.19 0.40 0.34 -0.55 8.46 8.47 1x4zA11 SER 50 HA -0.19 0.38 0.57 -0.75 4.49 4.50 1x4zA11 SER 50 HB2 -0.06 -0.09 -0.08 -0.04 3.95 3.68 1x4zA11 SER 50 HB3 -0.02 -0.14 0.10 -0.04 3.93 3.82 1x4zA11 PHE 51 H 0.08 0.38 0.25 -0.55 8.34 8.49 1x4zA11 PHE 51 HA -0.01 0.30 1.12 -0.75 4.62 5.27 1x4zA11 PHE 51 HB2 0.17 -0.00 0.01 -0.04 3.15 3.28 1x4zA11 PHE 51 HB3 -0.22 -0.02 0.09 -0.04 3.06 2.87 1x4zA11 PHE 51 HD2 0.23 0.16 -0.13 -0.04 7.28 7.50 1x4zA11 PHE 51 HE2 0.18 0.02 -0.07 -0.04 7.38 7.46 1x4zA11 PHE 51 HZ 0.18 -0.01 -0.07 -0.04 7.32 7.38 1x4zA11 ARG 52 H 0.01 0.43 0.40 -0.55 8.46 8.75 1x4zA11 ARG 52 HA -0.02 0.15 0.93 -0.75 4.34 4.64 1x4zA11 ARG 52 HB2 -0.04 -0.04 0.03 -0.04 1.90 1.80 1x4zA11 ARG 52 HB3 -0.03 0.07 0.03 -0.04 1.80 1.83 1x4zA11 ARG 52 HG2 -0.00 -0.01 -0.01 -0.04 1.67 1.61 1x4zA11 ARG 52 HG3 -0.00 -0.01 -0.45 -0.04 1.67 1.16 1x4zA11 ARG 52 HD2 -0.02 -0.01 -0.12 -0.04 3.22 3.03 1x4zA11 ARG 52 HD3 -0.03 0.00 -0.11 -0.04 3.22 3.05 1x4zA11 VAL 53 H -0.04 0.55 0.31 -0.55 8.24 8.51 1x4zA11 VAL 53 HA -0.12 0.37 1.13 -0.75 4.13 4.76 1x4zA11 VAL 53 HB 0.02 -0.17 0.16 -0.04 2.12 2.09 1x4zA11 VAL 53 HG13 0.14 0.05 0.07 -0.04 0.97 1.19 1x4zA11 VAL 53 HG23 -0.28 0.00 -0.19 -0.04 0.95 0.44 1x4zA11 GLU 54 H 0.07 0.31 0.24 -0.55 8.60 8.67 1x4zA11 GLU 54 HA 0.05 0.16 1.14 -0.75 4.29 4.88 1x4zA11 GLU 54 HB2 0.01 -0.07 -0.07 -0.04 2.09 1.91 1x4zA11 GLU 54 HB3 0.21 0.01 0.05 -0.04 1.99 2.22 1x4zA11 GLU 54 HG2 -0.03 0.05 -0.36 -0.04 2.34 1.95 1x4zA11 GLU 54 HG3 -0.02 -0.04 -0.50 -0.04 2.34 1.73 1x4zA11 TYR 55 H -0.29 0.50 0.37 -0.55 8.29 8.31 1x4zA11 TYR 55 HA -0.10 0.29 0.84 -0.75 4.56 4.84 1x4zA11 TYR 55 HB2 -0.66 0.03 0.07 -0.04 3.06 2.45 1x4zA11 TYR 55 HB3 -0.61 0.00 -0.08 -0.04 2.98 2.25 1x4zA11 TYR 55 HD2 -0.20 -0.05 -0.30 -0.04 7.15 6.56 1x4zA11 TYR 55 HE2 -0.10 0.03 -0.22 -0.04 6.85 6.51 1x4zA11 LYS 56 H -0.50 0.27 0.21 -0.55 8.42 7.84 1x4zA11 LYS 56 HA -0.56 0.23 0.90 -0.75 4.32 4.14 1x4zA11 LYS 56 HB2 -2.97 -0.03 -0.14 -0.04 1.87 -1.30 1x4zA11 LYS 56 HB3 -1.38 -0.06 0.04 -0.04 1.79 0.34 1x4zA11 LYS 56 HG2 -0.47 0.02 -0.39 -0.04 1.46 0.58 1x4zA11 LYS 56 HG3 -0.57 0.16 -0.08 -0.04 1.46 0.92 1x4zA11 LYS 56 HD2 -0.27 0.02 -0.08 -0.04 1.69 1.32 1x4zA11 LYS 56 HD3 -1.14 -0.07 -0.07 -0.04 1.68 0.36 1x4zA11 LYS 56 HE2 -0.47 -0.02 -0.07 -0.04 2.99 2.39 1x4zA11 LYS 56 HE3 -0.23 0.01 -0.10 -0.04 2.99 2.63 1x4zA11 LYS 57 H -0.17 0.30 0.04 -0.55 8.42 8.04 1x4zA11 LYS 57 HA 0.05 0.14 0.65 -0.75 4.32 4.41 1x4zA11 LYS 57 HB2 -0.03 0.12 -0.00 -0.04 1.87 1.92 1x4zA11 LYS 57 HB3 0.00 -0.07 -0.16 -0.04 1.79 1.51 1x4zA11 LYS 57 HG2 0.18 0.00 -0.11 -0.04 1.46 1.49 1x4zA11 LYS 57 HG3 0.15 -0.04 -0.13 -0.04 1.46 1.40 1x4zA11 LYS 57 HD2 0.04 -0.02 -0.11 -0.04 1.69 1.56 1x4zA11 LYS 57 HD3 0.09 -0.02 -0.09 -0.04 1.68 1.63 1x4zA11 LYS 57 HE2 0.11 -0.02 -0.09 -0.04 2.99 2.95 1x4zA11 LYS 57 HE3 0.01 0.11 -0.09 -0.04 2.99 2.98 1x4zA11 LEU 58 H -0.07 0.68 0.38 -0.55 8.37 8.82 1x4zA11 LEU 58 HA -0.09 0.14 0.60 -0.75 4.35 4.25 1x4zA11 LEU 58 HB2 -0.08 -0.05 0.05 -0.04 1.64 1.51 1x4zA11 LEU 58 HB3 -0.06 -0.02 0.02 -0.04 1.64 1.54 1x4zA11 LEU 58 HG -0.08 0.08 -0.15 -0.04 1.64 1.44 1x4zA11 LEU 58 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 1x4zA11 LEU 58 HD23 -0.11 0.01 -0.13 -0.04 0.89 0.62 1x4zA11 LYS 59 H -0.07 0.17 0.07 -0.55 8.42 8.04 1x4zA11 LYS 59 HA -0.04 0.16 0.67 -0.75 4.32 4.35 1x4zA11 LYS 59 HB2 -0.07 -0.08 0.15 -0.04 1.87 1.83 1x4zA11 LYS 59 HB3 -0.05 0.02 0.20 -0.04 1.79 1.92 1x4zA11 LYS 59 HG2 -0.04 0.04 0.13 -0.04 1.46 1.55 1x4zA11 LYS 59 HG3 -0.03 0.01 0.18 -0.04 1.46 1.58 1x4zA11 LYS 59 HD2 -0.03 -0.02 0.04 -0.04 1.69 1.64 1x4zA11 LYS 59 HD3 -0.04 0.05 0.04 -0.04 1.68 1.69 1x4zA11 LYS 59 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.90 1x4zA11 LYS 59 HE3 -0.06 -0.05 0.03 -0.04 2.99 2.87 1x4zA11 LYS 60 H -0.04 0.41 -0.91 -0.55 8.42 7.33 1x4zA11 LYS 60 HA -0.02 0.02 0.40 -0.75 4.32 3.97 1x4zA11 LYS 60 HB2 -0.01 0.02 -0.45 -0.04 1.87 1.39 1x4zA11 LYS 60 HB3 -0.01 0.05 -0.19 -0.04 1.79 1.60 1x4zA11 LYS 60 HG2 0.01 -0.00 0.01 -0.04 1.46 1.43 1x4zA11 LYS 60 HG3 -0.01 -0.15 0.16 -0.04 1.46 1.43 1x4zA11 LYS 60 HD2 -0.00 -0.06 0.07 -0.04 1.69 1.66 1x4zA11 LYS 60 HD3 -0.01 0.11 0.22 -0.04 1.68 1.96 1x4zA11 LYS 60 HE2 -0.00 -0.01 0.05 -0.04 2.99 2.98 1x4zA11 LYS 60 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1x4zA11 VAL 61 H -0.01 0.08 0.13 -0.55 8.24 7.88 1x4zA11 VAL 61 HA -0.03 0.17 0.73 -0.75 4.13 4.25 1x4zA11 VAL 61 HB -0.01 -0.00 0.06 -0.04 2.12 2.12 1x4zA11 VAL 61 HG13 -0.01 0.00 0.02 -0.04 0.97 0.94 1x4zA11 VAL 61 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.90 1x4zA11 GLY 62 H -0.03 0.06 0.07 -0.55 8.43 7.99 1x4zA11 GLY 62 HA2 -0.01 -0.12 0.40 -0.51 4.01 3.76 1x4zA11 GLY 62 HA3 -0.03 0.25 0.90 -0.51 4.01 4.62 1x4zA11 ASP 63 H -0.00 0.02 0.14 -0.55 8.40 8.01 1x4zA11 ASP 63 HA 0.04 0.02 0.35 -0.75 4.63 4.28 1x4zA11 ASP 63 HB2 0.04 0.01 0.12 -0.04 2.71 2.84 1x4zA11 ASP 63 HB3 0.13 -0.03 0.18 -0.04 2.70 2.93 1x4zA11 TRP 64 H 0.40 -0.00 0.14 -0.55 7.97 7.96 1x4zA11 TRP 64 HA -0.15 0.17 0.49 -0.75 4.62 4.38 1x4zA11 TRP 64 HB2 -0.09 -0.06 0.03 -0.04 3.23 3.06 1x4zA11 TRP 64 HB3 -0.15 0.02 -0.01 -0.04 3.23 3.04 1x4zA11 TRP 64 HD1 -0.04 -0.09 0.06 -0.04 7.22 7.11 1x4zA11 TRP 64 HE1 -0.02 0.00 -0.04 -0.04 10.20 10.10 1x4zA11 TRP 64 HE3 -0.11 -0.04 -0.48 -0.04 7.59 6.93 1x4zA11 TRP 64 HZ2 -0.00 0.01 -0.06 -0.04 7.44 7.35 1x4zA11 TRP 64 HZ3 -0.02 0.06 -0.48 -0.04 7.13 6.65 1x4zA11 TRP 64 HH2 0.01 0.04 -0.14 -0.04 7.19 7.06 1x4zA11 ILE 65 H -0.28 0.61 0.42 -0.55 8.25 8.45 1x4zA11 ILE 65 HA -0.17 0.17 0.90 -0.75 4.18 4.32 1x4zA11 ILE 65 HB -1.52 -0.04 -0.06 -0.04 1.89 0.23 1x4zA11 ILE 65 HG12 -0.41 0.06 -0.06 -0.04 1.49 1.04 1x4zA11 ILE 65 HG13 -0.19 -0.04 -0.08 -0.04 1.21 0.85 1x4zA11 ILE 65 HG23 -0.12 0.02 0.04 -0.04 0.93 0.84 1x4zA11 ILE 65 HD13 -0.09 0.09 -0.25 -0.04 0.88 0.59 1x4zA11 LEU 66 H -0.13 0.18 0.13 -0.55 8.37 8.00 1x4zA11 LEU 66 HA -0.05 0.18 0.96 -0.75 4.35 4.70 1x4zA11 LEU 66 HB2 -0.03 -0.03 -0.01 -0.04 1.64 1.52 1x4zA11 LEU 66 HB3 -0.02 -0.00 0.13 -0.04 1.64 1.71 1x4zA11 LEU 66 HG 0.01 0.04 -0.37 -0.04 1.64 1.28 1x4zA11 LEU 66 HD13 -0.01 0.04 -0.01 -0.04 0.93 0.91 1x4zA11 LEU 66 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 1x4zA11 ALA 67 H 0.10 0.48 0.31 -0.55 8.40 8.75 1x4zA11 ALA 67 HA 0.25 0.15 0.63 -0.75 4.34 4.61 1x4zA11 ALA 67 HB3 0.26 -0.01 0.01 -0.04 1.41 1.62 1x4zA11 THR 68 H 0.08 0.15 0.23 -0.55 8.28 8.19 1x4zA11 THR 68 HA 0.05 0.25 0.91 -0.75 4.39 4.84 1x4zA11 THR 68 HB 0.06 -0.01 -0.07 -0.04 4.32 4.26 1x4zA11 THR 68 HG23 0.05 -0.03 -0.15 -0.04 1.22 1.06 1x4zA11 SER 69 H 0.04 0.30 0.21 -0.55 8.46 8.46 1x4zA11 SER 69 HA 0.03 0.17 0.68 -0.75 4.49 4.61 1x4zA11 SER 69 HB2 0.02 0.00 -0.13 -0.04 3.95 3.80 1x4zA11 SER 69 HB3 0.01 -0.06 0.13 -0.04 3.93 3.97 1x4zA11 ALA 70 H 0.02 0.25 0.21 -0.55 8.40 8.33 1x4zA11 ALA 70 HA 0.02 0.04 0.34 -0.75 4.34 3.97 1x4zA11 ALA 70 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1x4zA11 ILE 71 H 0.10 0.18 -0.06 -0.55 8.25 7.91 1x4zA11 ILE 71 HA 0.14 0.15 0.56 -0.75 4.18 4.28 1x4zA11 ILE 71 HB 0.37 -0.14 0.05 -0.04 1.89 2.12 1x4zA11 ILE 71 HG12 0.18 0.03 -0.12 -0.04 1.49 1.54 1x4zA11 ILE 71 HG13 0.12 -0.08 -0.26 -0.04 1.21 0.96 1x4zA11 ILE 71 HG23 0.47 0.07 -0.06 -0.04 0.93 1.37 1x4zA11 ILE 71 HD13 0.18 -0.01 -0.22 -0.04 0.88 0.79 1x4zA11 PRO 72 HA 0.05 0.24 0.49 -0.51 4.44 4.71 1x4zA11 PRO 72 HB2 0.07 -0.18 0.07 -0.04 2.28 2.20 1x4zA11 PRO 72 HB3 0.05 0.09 0.16 -0.04 2.02 2.29 1x4zA11 PRO 72 HG2 0.11 -0.08 0.11 -0.04 2.03 2.13 1x4zA11 PRO 72 HG3 0.07 0.06 0.11 -0.04 2.03 2.23 1x4zA11 PRO 72 HD2 0.17 0.06 0.25 -0.04 3.68 4.12 1x4zA11 PRO 72 HD3 0.09 0.25 0.29 -0.04 3.65 4.24 1x4zA11 PRO 73 HA 0.25 0.11 0.30 -0.51 4.44 4.59 1x4zA11 PRO 73 HB2 0.06 -0.01 -0.04 -0.04 2.28 2.25 1x4zA11 PRO 73 HB3 -0.05 0.11 -0.01 -0.04 2.02 2.03 1x4zA11 PRO 73 HG2 0.03 -0.05 0.03 -0.04 2.03 2.00 1x4zA11 PRO 73 HG3 -0.01 0.17 0.07 -0.04 2.03 2.22 1x4zA11 PRO 73 HD2 0.03 0.01 0.25 -0.04 3.68 3.92 1x4zA11 PRO 73 HD3 -0.03 0.40 0.19 -0.04 3.65 4.17 1x4zA11 SER 74 H 0.08 0.07 -0.33 -0.55 8.46 7.73 1x4zA11 SER 74 HA 0.03 0.16 0.58 -0.75 4.49 4.51 1x4zA11 SER 74 HB2 0.03 -0.01 -0.00 -0.04 3.95 3.93 1x4zA11 SER 74 HB3 0.01 0.00 0.07 -0.04 3.93 3.97 1x4zA11 ARG 75 H 0.12 0.22 -0.49 -0.55 8.46 7.76 1x4zA11 ARG 75 HA -0.06 0.11 0.84 -0.75 4.34 4.47 1x4zA11 ARG 75 HB2 0.06 -0.05 0.03 -0.04 1.90 1.91 1x4zA11 ARG 75 HB3 0.17 0.10 0.16 -0.04 1.80 2.19 1x4zA11 ARG 75 HG2 0.15 -0.06 -0.20 -0.04 1.67 1.53 1x4zA11 ARG 75 HG3 -0.02 0.03 0.06 -0.04 1.67 1.69 1x4zA11 ARG 75 HD2 0.06 -0.04 0.04 -0.04 3.22 3.24 1x4zA11 ARG 75 HD3 0.13 -0.05 0.02 -0.04 3.22 3.28 1x4zA11 LEU 76 H -0.30 0.23 0.09 -0.55 8.37 7.84 1x4zA11 LEU 76 HA -1.55 0.18 0.71 -0.75 4.35 2.93 1x4zA11 LEU 76 HB2 -0.48 -0.05 0.08 -0.04 1.64 1.16 1x4zA11 LEU 76 HB3 -0.88 0.27 0.26 -0.04 1.64 1.24 1x4zA11 LEU 76 HG -0.23 0.03 -0.15 -0.04 1.64 1.24 1x4zA11 LEU 76 HD13 -0.20 -0.01 0.04 -0.04 0.93 0.72 1x4zA11 LEU 76 HD23 -0.25 0.01 -0.22 -0.04 0.89 0.39 1x4zA11 SER 77 H -0.41 0.11 -0.28 -0.55 8.46 7.33 1x4zA11 SER 77 HA -0.17 0.28 0.87 -0.75 4.49 4.72 1x4zA11 SER 77 HB2 -0.19 0.03 0.01 -0.04 3.95 3.76 1x4zA11 SER 77 HB3 -0.20 -0.09 -0.06 -0.04 3.93 3.54 1x4zA11 VAL 78 H 0.31 0.72 0.33 -0.55 8.24 9.05 1x4zA11 VAL 78 HA 0.16 0.13 0.70 -0.75 4.13 4.36 1x4zA11 VAL 78 HB 0.17 -0.02 0.07 -0.04 2.12 2.30 1x4zA11 VAL 78 HG13 0.38 0.00 -0.38 -0.04 0.97 0.93 1x4zA11 VAL 78 HG23 0.21 -0.00 -0.30 -0.04 0.95 0.82 1x4zA11 GLU 79 H 0.13 0.18 0.11 -0.55 8.60 8.49 1x4zA11 GLU 79 HA 0.00 0.24 0.87 -0.75 4.29 4.64 1x4zA11 GLU 79 HB2 0.08 0.01 -0.07 -0.04 2.09 2.06 1x4zA11 GLU 79 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 1x4zA11 GLU 79 HG2 -0.18 -0.00 -0.46 -0.04 2.34 1.65 1x4zA11 GLU 79 HG3 -0.58 -0.07 -0.39 -0.04 2.34 1.26 1x4zA11 ILE 80 H -0.09 0.61 0.26 -0.55 8.25 8.48 1x4zA11 ILE 80 HA 0.02 0.10 0.65 -0.75 4.18 4.20 1x4zA11 ILE 80 HB -0.04 -0.02 0.21 -0.04 1.89 1.99 1x4zA11 ILE 80 HG12 -0.02 0.03 -0.00 -0.04 1.49 1.46 1x4zA11 ILE 80 HG13 0.11 0.04 -0.01 -0.04 1.21 1.30 1x4zA11 ILE 80 HG23 0.13 0.03 -0.11 -0.04 0.93 0.93 1x4zA11 ILE 80 HD13 0.08 -0.01 -0.12 -0.04 0.88 0.80 1x4zA11 THR 81 H -0.01 0.24 0.15 -0.55 8.28 8.11 1x4zA11 THR 81 HA -0.06 0.12 0.68 -0.75 4.39 4.38 1x4zA11 THR 81 HB -0.03 -0.10 0.05 -0.04 4.32 4.21 1x4zA11 THR 81 HG23 -0.04 -0.02 -0.18 -0.04 1.22 0.94 1x4zA11 GLY 82 H -0.04 0.06 0.14 -0.55 8.43 8.04 1x4zA11 GLY 82 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.82 1x4zA11 GLY 82 HA3 -0.03 0.12 0.58 -0.51 4.01 4.17 1x4zA11 LEU 83 H -0.06 0.24 0.15 -0.55 8.37 8.16 1x4zA11 LEU 83 HA -0.28 0.20 0.72 -0.75 4.35 4.24 1x4zA11 LEU 83 HB2 0.00 -0.02 -0.13 -0.04 1.64 1.45 1x4zA11 LEU 83 HB3 -0.09 -0.06 0.05 -0.04 1.64 1.50 1x4zA11 LEU 83 HG -0.11 0.07 -0.17 -0.04 1.64 1.40 1x4zA11 LEU 83 HD13 0.09 -0.06 -0.17 -0.04 0.93 0.75 1x4zA11 LEU 83 HD23 -0.52 0.01 -0.26 -0.04 0.89 0.08 1x4zA11 GLU 84 H 0.11 0.22 0.11 -0.55 8.60 8.50 1x4zA11 GLU 84 HA 0.05 0.12 0.97 -0.75 4.29 4.68 1x4zA11 GLU 84 HB2 0.15 -0.01 0.07 -0.04 2.09 2.25 1x4zA11 GLU 84 HB3 0.06 0.09 -0.02 -0.04 1.99 2.08 1x4zA11 GLU 84 HG2 0.03 -0.00 -0.04 -0.04 2.34 2.28 1x4zA11 GLU 84 HG3 0.01 0.01 -0.41 -0.04 2.34 1.91 1x4zA11 LYS 85 H 0.04 0.10 0.15 -0.55 8.42 8.16 1x4zA11 LYS 85 HA 0.05 0.22 0.61 -0.75 4.32 4.45 1x4zA11 LYS 85 HB2 0.02 -0.03 0.15 -0.04 1.87 1.97 1x4zA11 LYS 85 HB3 0.01 0.02 0.03 -0.04 1.79 1.81 1x4zA11 LYS 85 HG2 0.03 -0.20 0.01 -0.04 1.46 1.26 1x4zA11 LYS 85 HG3 0.05 0.11 0.03 -0.04 1.46 1.60 1x4zA11 LYS 85 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 1x4zA11 LYS 85 HD3 0.02 -0.08 0.04 -0.04 1.68 1.62 1x4zA11 LYS 85 HE2 0.01 -0.07 -0.05 -0.04 2.99 2.85 1x4zA11 LYS 85 HE3 0.03 0.10 -0.02 -0.04 2.99 3.06 1x4zA11 GLY 86 H -0.02 0.67 0.30 -0.55 8.43 8.83 1x4zA11 GLY 86 HA2 -0.05 -0.01 0.29 -0.51 4.01 3.73 1x4zA11 GLY 86 HA3 -0.03 0.06 0.44 -0.51 4.01 3.97 1x4zA11 ILE 87 H -0.10 0.22 -0.45 -0.55 8.25 7.38 1x4zA11 ILE 87 HA -0.13 0.12 0.94 -0.75 4.18 4.36 1x4zA11 ILE 87 HB 0.08 0.14 0.03 -0.04 1.89 2.10 1x4zA11 ILE 87 HG12 -0.00 0.13 -0.49 -0.04 1.49 1.09 1x4zA11 ILE 87 HG13 0.05 -0.06 -0.13 -0.04 1.21 1.03 1x4zA11 ILE 87 HG23 0.07 0.01 -0.18 -0.04 0.93 0.79 1x4zA11 ILE 87 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.77 1x4zA11 SER 88 H -0.21 0.13 0.10 -0.55 8.46 7.94 1x4zA11 SER 88 HA -0.49 0.21 0.56 -0.75 4.49 4.02 1x4zA11 SER 88 HB2 -0.14 -0.06 0.01 -0.04 3.95 3.73 1x4zA11 SER 88 HB3 -0.14 0.03 -0.10 -0.04 3.93 3.68 1x4zA11 TYR 89 H -0.27 0.42 0.31 -0.55 8.29 8.20 1x4zA11 TYR 89 HA -0.16 0.17 0.74 -0.75 4.56 4.56 1x4zA11 TYR 89 HB2 -0.30 -0.00 -0.02 -0.04 3.06 2.70 1x4zA11 TYR 89 HB3 -0.14 -0.03 -0.14 -0.04 2.98 2.63 1x4zA11 TYR 89 HD2 -0.09 -0.04 -0.12 -0.04 7.15 6.85 1x4zA11 TYR 89 HE2 0.07 -0.09 0.04 -0.04 6.85 6.83 1x4zA11 LYS 90 H -0.19 0.24 0.31 -0.55 8.42 8.21 1x4zA11 LYS 90 HA 0.18 0.27 0.89 -0.75 4.32 4.90 1x4zA11 LYS 90 HB2 -0.03 -0.10 0.01 -0.04 1.87 1.71 1x4zA11 LYS 90 HB3 0.20 0.30 0.04 -0.04 1.79 2.29 1x4zA11 LYS 90 HG2 0.06 -0.06 -0.26 -0.04 1.46 1.15 1x4zA11 LYS 90 HG3 -0.09 -0.08 -0.04 -0.04 1.46 1.21 1x4zA11 LYS 90 HD2 0.07 -0.10 -0.05 -0.04 1.69 1.58 1x4zA11 LYS 90 HD3 0.16 0.34 -0.13 -0.04 1.68 2.01 1x4zA11 LYS 90 HE2 0.08 0.04 -0.04 -0.04 2.99 3.03 1x4zA11 LYS 90 HE3 0.03 -0.12 -0.06 -0.04 2.99 2.79 1x4zA11 PHE 91 H 0.38 0.29 0.20 -0.55 8.34 8.66 1x4zA11 PHE 91 HA 0.29 0.38 1.10 -0.75 4.62 5.63 1x4zA11 PHE 91 HB2 0.11 0.01 -0.01 -0.04 3.15 3.22 1x4zA11 PHE 91 HB3 0.09 -0.01 0.10 -0.04 3.06 3.21 1x4zA11 PHE 91 HD2 0.09 -0.00 -0.12 -0.04 7.28 7.21 1x4zA11 PHE 91 HE2 -0.00 0.01 -0.09 -0.04 7.38 7.26 1x4zA11 PHE 91 HZ -0.14 -0.03 -0.11 -0.04 7.32 7.00 1x4zA11 ARG 92 H 0.28 0.33 0.40 -0.55 8.46 8.91 1x4zA11 ARG 92 HA 0.07 0.23 0.70 -0.75 4.34 4.59 1x4zA11 ARG 92 HB2 -0.18 0.02 0.09 -0.04 1.90 1.79 1x4zA11 ARG 92 HB3 -0.07 0.08 -0.26 -0.04 1.80 1.51 1x4zA11 ARG 92 HG2 0.00 0.01 -0.22 -0.04 1.67 1.42 1x4zA11 ARG 92 HG3 -0.07 -0.18 -0.18 -0.04 1.67 1.20 1x4zA11 ARG 92 HD2 -0.31 -0.05 -0.18 -0.04 3.22 2.64 1x4zA11 ARG 92 HD3 -0.38 0.02 -0.11 -0.04 3.22 2.71 1x4zA11 VAL 93 H -0.13 0.26 0.26 -0.55 8.24 8.08 1x4zA11 VAL 93 HA -0.33 0.38 1.05 -0.75 4.13 4.47 1x4zA11 VAL 93 HB -0.35 0.04 0.05 -0.04 2.12 1.82 1x4zA11 VAL 93 HG13 -1.15 -0.01 -0.10 -0.04 0.97 -0.34 1x4zA11 VAL 93 HG23 -0.71 0.03 -0.21 -0.04 0.95 0.01 1x4zA11 ARG 94 H -0.18 0.53 0.41 -0.55 8.46 8.67 1x4zA11 ARG 94 HA -0.04 0.25 0.95 -0.75 4.34 4.74 1x4zA11 ARG 94 HB2 -0.07 -0.05 0.00 -0.04 1.90 1.74 1x4zA11 ARG 94 HB3 -0.04 0.01 -0.08 -0.04 1.80 1.65 1x4zA11 ARG 94 HG2 -0.10 0.20 -0.20 -0.04 1.67 1.53 1x4zA11 ARG 94 HG3 -0.14 -0.09 -0.29 -0.04 1.67 1.11 1x4zA11 ARG 94 HD2 -0.09 -0.08 -0.13 -0.04 3.22 2.87 1x4zA11 ARG 94 HD3 -0.07 0.20 -0.09 -0.04 3.22 3.22 1x4zA11 ALA 95 H 0.06 0.21 0.17 -0.55 8.40 8.29 1x4zA11 ALA 95 HA 0.19 0.21 1.03 -0.75 4.34 5.03 1x4zA11 ALA 95 HB3 0.22 0.03 0.07 -0.04 1.41 1.69 1x4zA11 LEU 96 H -0.09 0.57 0.36 -0.55 8.37 8.66 1x4zA11 LEU 96 HA -0.02 0.32 1.15 -0.75 4.35 5.05 1x4zA11 LEU 96 HB2 -0.05 0.07 0.12 -0.04 1.64 1.75 1x4zA11 LEU 96 HB3 -0.04 0.02 -0.04 -0.04 1.64 1.55 1x4zA11 LEU 96 HG -0.02 -0.00 -0.09 -0.04 1.64 1.49 1x4zA11 LEU 96 HD13 -0.01 -0.05 -0.40 -0.04 0.93 0.43 1x4zA11 LEU 96 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.72 1x4zA11 ASN 97 H -0.01 0.82 0.38 -0.55 8.53 9.17 1x4zA11 ASN 97 HA -0.05 0.14 1.02 -0.75 4.76 5.12 1x4zA11 ASN 97 HB2 0.03 0.03 0.04 -0.04 2.88 2.94 1x4zA11 ASN 97 HB3 0.02 0.04 -0.08 -0.04 2.79 2.73 1x4zA11 ASN 97 HD21 0.16 0.10 -0.03 -0.04 7.03 7.22 1x4zA11 ASN 97 HD22 0.13 0.09 -0.04 -0.04 7.74 7.88 1x4zA11 MET 98 H -0.06 0.25 0.12 -0.55 8.47 8.23 1x4zA11 MET 98 HA -0.07 0.12 0.42 -0.75 4.52 4.23 1x4zA11 MET 98 HB2 -0.18 0.03 0.14 -0.04 2.15 2.10 1x4zA11 MET 98 HB3 -0.18 0.02 0.12 -0.04 2.03 1.95 1x4zA11 MET 98 HG2 -0.28 -0.04 0.05 -0.04 2.63 2.32 1x4zA11 MET 98 HG3 -0.33 0.04 -0.20 -0.04 2.56 2.03 1x4zA11 MET 98 HE3 -0.52 0.00 -0.02 -0.04 2.10 1.52 1x4zA11 LEU 99 H 0.03 -0.13 -0.81 -0.55 8.37 6.92 1x4zA11 LEU 99 HA 0.05 0.22 0.81 -0.75 4.35 4.67 1x4zA11 LEU 99 HB2 0.09 -0.01 -0.16 -0.04 1.64 1.51 1x4zA11 LEU 99 HB3 0.08 0.02 -0.19 -0.04 1.64 1.52 1x4zA11 LEU 99 HG 0.33 -0.13 -0.21 -0.04 1.64 1.59 1x4zA11 LEU 99 HD13 0.17 -0.04 -0.28 -0.04 0.93 0.73 1x4zA11 LEU 99 HD23 0.29 0.03 -0.25 -0.04 0.89 0.93 1x4zA11 GLY 100 H 0.01 0.03 0.01 -0.55 8.43 7.94 1x4zA11 GLY 100 HA2 -0.00 0.04 0.28 -0.51 4.01 3.82 1x4zA11 GLY 100 HA3 0.01 0.20 0.74 -0.51 4.01 4.44 1x4zA11 GLU 101 H -0.01 0.13 0.19 -0.55 8.60 8.37 1x4zA11 GLU 101 HA -0.01 0.28 1.12 -0.75 4.29 4.93 1x4zA11 GLU 101 HB2 -0.02 0.02 0.05 -0.04 2.09 2.09 1x4zA11 GLU 101 HB3 -0.02 -0.08 0.03 -0.04 1.99 1.89 1x4zA11 GLU 101 HG2 -0.02 0.07 -0.21 -0.04 2.34 2.14 1x4zA11 GLU 101 HG3 -0.03 0.00 -0.06 -0.04 2.34 2.21 1x4zA11 SER 102 H 0.00 0.31 0.29 -0.55 8.46 8.52 1x4zA11 SER 102 HA 0.00 0.34 0.72 -0.75 4.49 4.80 1x4zA11 SER 102 HB2 0.03 -0.18 -0.69 -0.04 3.95 3.07 1x4zA11 SER 102 HB3 0.04 -0.05 -0.10 -0.04 3.93 3.79 1x4zA11 GLU 103 H -0.01 0.02 0.08 -0.55 8.60 8.14 1x4zA11 GLU 103 HA -0.06 0.13 0.45 -0.75 4.29 4.06 1x4zA11 GLU 103 HB2 -0.02 -0.18 0.15 -0.04 2.09 2.00 1x4zA11 GLU 103 HB3 -0.05 0.12 -0.02 -0.04 1.99 1.99 1x4zA11 GLU 103 HG2 -0.04 0.04 0.05 -0.04 2.34 2.35 1x4zA11 GLU 103 HG3 -0.03 0.01 0.02 -0.04 2.34 2.31 1x4zA11 PRO 104 HA -0.20 0.04 0.43 -0.51 4.44 4.21 1x4zA11 PRO 104 HB2 -0.41 0.11 0.04 -0.04 2.28 1.98 1x4zA11 PRO 104 HB3 -0.35 -0.02 0.06 -0.04 2.02 1.67 1x4zA11 PRO 104 HG2 -0.17 0.03 0.12 -0.04 2.03 1.97 1x4zA11 PRO 104 HG3 -0.21 0.01 0.07 -0.04 2.03 1.86 1x4zA11 PRO 104 HD2 -0.09 0.04 0.18 -0.04 3.68 3.77 1x4zA11 PRO 104 HD3 -0.12 0.14 0.17 -0.04 3.65 3.81 1x4zA11 SER 105 H -0.12 0.38 0.38 -0.55 8.46 8.55 1x4zA11 SER 105 HA -0.04 -0.03 0.33 -0.75 4.49 3.99 1x4zA11 SER 105 HB2 -0.01 0.35 0.14 -0.04 3.95 4.39 1x4zA11 SER 105 HB3 -0.07 0.17 0.36 -0.04 3.93 4.35 1x4zA11 ALA 106 H 0.00 0.08 0.12 -0.55 8.40 8.06 1x4zA11 ALA 106 HA 0.01 0.07 0.40 -0.75 4.34 4.06 1x4zA11 ALA 106 HB3 0.04 -0.02 0.05 -0.04 1.41 1.43 1x4zA11 PRO 107 HA 0.32 0.14 0.49 -0.51 4.44 4.88 1x4zA11 PRO 107 HB2 0.28 0.05 0.11 -0.04 2.28 2.68 1x4zA11 PRO 107 HB3 0.53 -0.02 0.09 -0.04 2.02 2.59 1x4zA11 PRO 107 HG2 0.14 -0.01 0.14 -0.04 2.03 2.26 1x4zA11 PRO 107 HG3 0.18 -0.01 0.09 -0.04 2.03 2.25 1x4zA11 PRO 107 HD2 0.07 0.01 0.19 -0.04 3.68 3.91 1x4zA11 PRO 107 HD3 0.05 0.17 0.18 -0.04 3.65 4.01 1x4zA11 SER 108 H 0.22 0.48 0.43 -0.55 8.46 9.04 1x4zA11 SER 108 HA 0.14 -0.06 0.33 -0.75 4.49 4.14 1x4zA11 SER 108 HB2 0.16 0.22 0.21 -0.04 3.95 4.50 1x4zA11 SER 108 HB3 0.27 -0.09 0.21 -0.04 3.93 4.28 1x4zA11 ARG 109 H 0.13 0.03 0.17 -0.55 8.46 8.23 1x4zA11 ARG 109 HA 0.10 0.07 0.40 -0.75 4.34 4.16 1x4zA11 ARG 109 HB2 0.09 0.07 0.08 -0.04 1.90 2.09 1x4zA11 ARG 109 HB3 0.08 -0.04 0.15 -0.04 1.80 1.96 1x4zA11 ARG 109 HG2 0.10 -0.03 0.05 -0.04 1.67 1.75 1x4zA11 ARG 109 HG3 0.14 -0.07 0.10 -0.04 1.67 1.80 1x4zA11 ARG 109 HD2 0.19 -0.06 -0.10 -0.04 3.22 3.21 1x4zA11 ARG 109 HD3 0.20 0.02 -0.68 -0.04 3.22 2.72 1x4zA11 PRO 110 HA 0.12 0.13 0.32 -0.51 4.44 4.50 1x4zA11 PRO 110 HB2 0.00 -0.05 -0.09 -0.04 2.28 2.10 1x4zA11 PRO 110 HB3 0.02 0.03 0.00 -0.04 2.02 2.03 1x4zA11 PRO 110 HG2 0.02 -0.01 0.11 -0.04 2.03 2.12 1x4zA11 PRO 110 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1x4zA11 PRO 110 HD2 0.06 0.04 0.23 -0.04 3.68 3.97 1x4zA11 PRO 110 HD3 0.07 0.18 0.18 -0.04 3.65 4.03 1x4zA11 TYR 111 H 0.27 0.64 0.31 -0.55 8.29 8.95 1x4zA11 TYR 111 HA 0.06 0.14 0.93 -0.75 4.56 4.93 1x4zA11 TYR 111 HB2 0.21 0.07 -0.07 -0.04 3.06 3.23 1x4zA11 TYR 111 HB3 0.42 0.04 0.13 -0.04 2.98 3.53 1x4zA11 TYR 111 HD2 0.12 -0.02 -0.32 -0.04 7.15 6.89 1x4zA11 TYR 111 HE2 0.04 -0.04 -0.23 -0.04 6.85 6.58 1x4zA11 VAL 112 H -0.34 0.22 0.04 -0.55 8.24 7.61 1x4zA11 VAL 112 HA -0.21 0.14 0.65 -0.75 4.13 3.95 1x4zA11 VAL 112 HB -0.18 0.02 0.11 -0.04 2.12 2.03 1x4zA11 VAL 112 HG13 -0.12 0.00 -0.30 -0.04 0.97 0.52 1x4zA11 VAL 112 HG23 -0.13 0.00 -0.12 -0.04 0.95 0.67 1x4zA11 VAL 113 H -0.04 0.37 0.06 -0.55 8.24 8.08 1x4zA11 VAL 113 HA 0.25 0.08 0.39 -0.75 4.13 4.10 1x4zA11 VAL 113 HB 0.19 0.14 0.14 -0.04 2.12 2.55 1x4zA11 VAL 113 HG13 0.12 -0.05 -0.16 -0.04 0.97 0.83 1x4zA11 VAL 113 HG23 0.46 0.02 -0.16 -0.04 0.95 1.23 1x4zA11 SER 114 H 0.03 0.29 0.11 -0.55 8.46 8.35 1x4zA11 SER 114 HA -0.00 0.08 0.88 -0.75 4.49 4.69 1x4zA11 SER 114 HB2 -0.05 0.06 -0.05 -0.04 3.95 3.88 1x4zA11 SER 114 HB3 -0.02 0.06 0.11 -0.04 3.93 4.05 1x4zA11 GLY 115 H 0.04 0.15 -0.29 -0.55 8.43 7.79 1x4zA11 GLY 115 HA2 0.03 0.06 0.38 -0.51 4.01 3.96 1x4zA11 GLY 115 HA3 0.02 -0.00 0.43 -0.51 4.01 3.94 1x4zA11 SER 116 H 0.01 0.10 0.23 -0.55 8.46 8.26 1x4zA11 SER 116 HA 0.02 0.00 0.53 -0.75 4.49 4.29 1x4zA11 SER 116 HB2 0.01 0.06 0.03 -0.04 3.95 4.01 1x4zA11 SER 116 HB3 0.01 -0.07 0.11 -0.04 3.93 3.94 1x4zA11 GLY 117 H 0.03 0.09 0.12 -0.55 8.43 8.13 1x4zA11 GLY 117 HA2 0.01 0.22 0.82 -0.51 4.01 4.55 1x4zA11 GLY 117 HA3 0.04 0.02 0.25 -0.51 4.01 3.81 1x4zA11 PRO 118 HA 0.01 0.04 0.47 -0.51 4.44 4.45 1x4zA11 PRO 118 HB2 0.01 0.02 -0.00 -0.04 2.28 2.27 1x4zA11 PRO 118 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 1x4zA11 PRO 118 HG2 0.01 0.02 0.14 -0.04 2.03 2.17 1x4zA11 PRO 118 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 1x4zA11 PRO 118 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 1x4zA11 PRO 118 HD3 -0.00 0.16 0.19 -0.04 3.65 3.95 1x4zA11 SER 119 H 0.02 0.21 0.26 -0.55 8.46 8.41 1x4zA11 SER 119 HA 0.03 0.15 0.76 -0.75 4.49 4.68 1x4zA11 SER 119 HB2 0.02 0.00 -0.02 -0.04 3.95 3.91 1x4zA11 SER 119 HB3 0.03 0.01 0.04 -0.04 3.93 3.96 1x4zA11 SER 120 H 0.02 0.28 0.20 -0.55 8.46 8.42 1x4zA11 SER 120 HA 0.01 0.11 0.57 -0.75 4.49 4.43 1x4zA11 SER 120 HB2 0.01 0.12 -0.08 -0.04 3.95 3.96 1x4zA11 SER 120 HB3 0.01 -0.01 -0.10 -0.04 3.93 3.79 1x4zA11 GLY 121 H 0.01 0.11 0.06 -0.55 8.43 8.06 1x4zA11 GLY 121 HA2 0.01 0.05 0.19 -0.51 4.01 3.74 1x4zA11 GLY 121 HA3 0.01 0.26 0.72 -0.51 4.01 4.49