============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 31 1.040 5.242 0.833 -4.966 -99.200 -91.000 TRP6 31 1.020 3.603 -0.863 -4.923 -99.200 -91.000 TYR 44 0.840 8.992 -0.363 -3.000 -99.200 -91.000 TYR 48 0.840 -4.685 -5.158 3.227 -99.200 -91.000 TYR 49 0.840 -5.845 2.269 8.153 -99.200 -91.000 TYR 58 0.840 -1.203 -2.515 11.271 -99.200 -91.000 TYR 79 0.840 -10.840 -1.720 2.839 -99.200 -91.000 PHE 81 1.000 -5.647 0.253 -0.398 -99.200 -91.000 PHE 94 1.000 3.634 1.702 6.884 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5lA5 GLY 1 HA2 -0.00 -0.01 0.16 -0.51 4.01 3.65 1x5lA5 GLY 1 HA3 -0.00 -0.06 0.15 -0.51 4.01 3.59 1x5lA5 SER 2 H -0.00 0.11 0.08 -0.55 8.46 8.10 1x5lA5 SER 2 HA -0.00 0.10 0.59 -0.75 4.49 4.43 1x5lA5 SER 2 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.00 1x5lA5 SER 2 HB3 -0.00 -0.02 0.17 -0.04 3.93 4.03 1x5lA5 SER 3 H -0.00 0.20 0.13 -0.55 8.46 8.23 1x5lA5 SER 3 HA -0.00 0.12 0.48 -0.75 4.49 4.34 1x5lA5 SER 3 HB2 -0.00 0.07 -0.30 -0.04 3.95 3.68 1x5lA5 SER 3 HB3 -0.00 -0.01 -0.07 -0.04 3.93 3.80 1x5lA5 GLY 4 H -0.00 0.04 0.13 -0.55 8.43 8.06 1x5lA5 GLY 4 HA2 -0.00 0.03 0.29 -0.51 4.01 3.82 1x5lA5 GLY 4 HA3 -0.00 0.21 0.93 -0.51 4.01 4.64 1x5lA5 SER 5 H -0.00 -0.00 0.19 -0.55 8.46 8.10 1x5lA5 SER 5 HA -0.00 0.20 0.90 -0.75 4.49 4.83 1x5lA5 SER 5 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 1x5lA5 SER 5 HB3 -0.00 0.04 0.11 -0.04 3.93 4.04 1x5lA5 SER 6 H -0.00 0.09 0.13 -0.55 8.46 8.14 1x5lA5 SER 6 HA -0.00 0.07 0.48 -0.75 4.49 4.29 1x5lA5 SER 6 HB2 -0.00 0.01 0.07 -0.04 3.95 3.99 1x5lA5 SER 6 HB3 -0.00 0.01 0.02 -0.04 3.93 3.92 1x5lA5 GLY 7 H -0.00 0.08 0.13 -0.55 8.43 8.09 1x5lA5 GLY 7 HA2 -0.00 0.14 0.60 -0.51 4.01 4.24 1x5lA5 GLY 7 HA3 -0.00 -0.03 0.41 -0.51 4.01 3.87 1x5lA5 GLN 8 H -0.01 0.10 0.15 -0.55 8.47 8.17 1x5lA5 GLN 8 HA -0.01 0.24 0.86 -0.75 4.36 4.71 1x5lA5 GLN 8 HB2 -0.01 -0.05 0.01 -0.04 2.15 2.06 1x5lA5 GLN 8 HB3 -0.01 0.10 0.16 -0.04 2.02 2.23 1x5lA5 GLN 8 HG2 -0.00 0.05 -0.06 -0.04 2.40 2.35 1x5lA5 GLN 8 HG3 -0.01 -0.10 -0.42 -0.04 2.39 1.82 1x5lA5 GLN 8 HE21 -0.00 0.04 -0.03 -0.04 6.97 6.93 1x5lA5 GLN 8 HE22 -0.01 -0.04 -0.00 -0.04 7.69 7.60 1x5lA5 ALA 9 H -0.01 0.24 0.16 -0.55 8.40 8.24 1x5lA5 ALA 9 HA -0.01 0.13 0.94 -0.75 4.34 4.65 1x5lA5 ALA 9 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.39 1x5lA5 ALA 10 H -0.01 0.06 0.09 -0.55 8.40 7.99 1x5lA5 ALA 10 HA -0.03 0.01 0.31 -0.75 4.34 3.88 1x5lA5 ALA 10 HB3 -0.03 0.00 0.00 -0.04 1.41 1.35 1x5lA5 PRO 11 HA -0.01 0.24 0.24 -0.51 4.44 4.40 1x5lA5 PRO 11 HB2 -0.03 -0.04 -0.06 -0.04 2.28 2.11 1x5lA5 PRO 11 HB3 -0.03 0.22 0.06 -0.04 2.02 2.22 1x5lA5 PRO 11 HG2 -0.06 0.08 -0.04 -0.04 2.03 1.96 1x5lA5 PRO 11 HG3 -0.07 -0.11 -0.15 -0.04 2.03 1.65 1x5lA5 PRO 11 HD2 -0.05 0.02 0.03 -0.04 3.68 3.65 1x5lA5 PRO 11 HD3 -0.04 0.09 0.14 -0.04 3.65 3.80 1x5lA5 SER 12 H 0.01 0.23 0.13 -0.55 8.46 8.29 1x5lA5 SER 12 HA 0.01 0.08 0.62 -0.75 4.49 4.45 1x5lA5 SER 12 HB2 0.03 -0.03 -0.03 -0.04 3.95 3.88 1x5lA5 SER 12 HB3 0.03 -0.03 -0.08 -0.04 3.93 3.82 1x5lA5 GLN 13 H 0.01 0.15 0.12 -0.55 8.47 8.20 1x5lA5 GLN 13 HA 0.00 -0.00 0.32 -0.75 4.36 3.93 1x5lA5 GLN 13 HB2 -0.01 -0.05 0.02 -0.04 2.15 2.07 1x5lA5 GLN 13 HB3 0.02 -0.05 0.02 -0.04 2.02 1.96 1x5lA5 GLN 13 HG2 0.03 0.12 -0.49 -0.04 2.40 2.02 1x5lA5 GLN 13 HG3 -0.00 0.18 -0.63 -0.04 2.39 1.90 1x5lA5 GLN 13 HE21 0.04 0.04 -0.30 -0.04 6.97 6.71 1x5lA5 GLN 13 HE22 0.04 -0.05 -0.12 -0.04 7.69 7.52 1x5lA5 VAL 14 H 0.06 0.05 0.17 -0.55 8.24 7.97 1x5lA5 VAL 14 HA 0.10 -0.01 0.40 -0.75 4.13 3.86 1x5lA5 VAL 14 HB 0.04 0.07 0.03 -0.04 2.12 2.22 1x5lA5 VAL 14 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.84 1x5lA5 VAL 14 HG23 0.27 0.01 -0.04 -0.04 0.95 1.14 1x5lA5 VAL 15 H 0.07 0.13 0.20 -0.55 8.24 8.09 1x5lA5 VAL 15 HA 0.05 0.15 0.89 -0.75 4.13 4.46 1x5lA5 VAL 15 HB 0.04 -0.02 0.20 -0.04 2.12 2.30 1x5lA5 VAL 15 HG13 0.03 0.04 -0.14 -0.04 0.97 0.87 1x5lA5 VAL 15 HG23 0.04 -0.01 0.02 -0.04 0.95 0.96 1x5lA5 VAL 16 H 0.08 0.10 -0.08 -0.55 8.24 7.79 1x5lA5 VAL 16 HA 0.05 0.21 0.98 -0.75 4.13 4.62 1x5lA5 VAL 16 HB 0.05 0.04 -0.04 -0.04 2.12 2.13 1x5lA5 VAL 16 HG13 0.09 -0.09 0.11 -0.04 0.97 1.04 1x5lA5 VAL 16 HG23 0.04 0.01 -0.12 -0.04 0.95 0.84 1x5lA5 ILE 17 H 0.06 0.27 0.13 -0.55 8.25 8.17 1x5lA5 ILE 17 HA 0.15 0.37 0.97 -0.75 4.18 4.92 1x5lA5 ILE 17 HB 0.05 -0.00 -0.05 -0.04 1.89 1.85 1x5lA5 ILE 17 HG12 0.11 0.02 -0.08 -0.04 1.49 1.50 1x5lA5 ILE 17 HG13 0.08 -0.06 -0.66 -0.04 1.21 0.53 1x5lA5 ILE 17 HG23 0.06 -0.03 -0.13 -0.04 0.93 0.78 1x5lA5 ILE 17 HD13 -0.02 0.01 -0.10 -0.04 0.88 0.73 1x5lA5 ARG 18 H 0.09 0.51 0.39 -0.55 8.46 8.90 1x5lA5 ARG 18 HA 0.02 0.20 0.81 -0.75 4.34 4.61 1x5lA5 ARG 18 HB2 0.00 -0.06 -0.04 -0.04 1.90 1.75 1x5lA5 ARG 18 HB3 0.00 -0.01 0.07 -0.04 1.80 1.83 1x5lA5 ARG 18 HG2 0.01 0.07 -0.12 -0.04 1.67 1.60 1x5lA5 ARG 18 HG3 0.03 -0.10 -0.71 -0.04 1.67 0.85 1x5lA5 ARG 18 HD2 0.00 -0.01 -0.16 -0.04 3.22 3.01 1x5lA5 ARG 18 HD3 -0.01 -0.04 -0.13 -0.04 3.22 2.99 1x5lA5 GLN 19 H -0.01 0.23 0.09 -0.55 8.47 8.23 1x5lA5 GLN 19 HA -0.05 0.27 1.01 -0.75 4.36 4.83 1x5lA5 GLN 19 HB2 -0.03 0.02 -0.07 -0.04 2.15 2.03 1x5lA5 GLN 19 HB3 -0.01 0.00 0.12 -0.04 2.02 2.08 1x5lA5 GLN 19 HG2 -0.03 -0.06 -0.52 -0.04 2.40 1.75 1x5lA5 GLN 19 HG3 -0.07 0.15 -0.11 -0.04 2.39 2.32 1x5lA5 GLN 19 HE21 -0.00 -0.00 -0.05 -0.04 6.97 6.88 1x5lA5 GLN 19 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 1x5lA5 GLU 20 H -0.05 0.16 -0.17 -0.55 8.60 8.00 1x5lA5 GLU 20 HA -0.03 0.09 0.38 -0.75 4.29 3.97 1x5lA5 GLU 20 HB2 -0.05 -0.06 0.03 -0.04 2.09 1.97 1x5lA5 GLU 20 HB3 -0.05 0.04 -0.05 -0.04 1.99 1.90 1x5lA5 GLU 20 HG2 -0.05 -0.03 -0.12 -0.04 2.34 2.10 1x5lA5 GLU 20 HG3 -0.07 0.02 -0.09 -0.04 2.34 2.16 1x5lA5 ARG 21 H -0.05 0.08 0.06 -0.55 8.46 7.99 1x5lA5 ARG 21 HA -0.02 0.24 0.85 -0.75 4.34 4.65 1x5lA5 ARG 21 HB2 -0.03 -0.07 0.00 -0.04 1.90 1.76 1x5lA5 ARG 21 HB3 -0.02 0.04 -0.04 -0.04 1.80 1.73 1x5lA5 ARG 21 HG2 -0.03 0.18 -0.22 -0.04 1.67 1.56 1x5lA5 ARG 21 HG3 -0.03 -0.11 -0.31 -0.04 1.67 1.18 1x5lA5 ARG 21 HD2 -0.02 0.03 -0.08 -0.04 3.22 3.10 1x5lA5 ARG 21 HD3 -0.03 -0.03 -0.08 -0.04 3.22 3.04 1x5lA5 ALA 22 H -0.02 0.24 0.06 -0.55 8.40 8.14 1x5lA5 ALA 22 HA -0.03 0.10 1.08 -0.75 4.34 4.74 1x5lA5 ALA 22 HB3 0.00 0.04 0.06 -0.04 1.41 1.46 1x5lA5 GLY 23 H -0.02 0.52 0.21 -0.55 8.43 8.59 1x5lA5 GLY 23 HA2 -0.00 0.15 0.62 -0.51 4.01 4.26 1x5lA5 GLY 23 HA3 -0.01 -0.08 0.40 -0.51 4.01 3.81 1x5lA5 GLN 24 H 0.00 0.08 0.17 -0.55 8.47 8.18 1x5lA5 GLN 24 HA 0.02 0.11 0.78 -0.75 4.36 4.51 1x5lA5 GLN 24 HB2 0.01 -0.02 0.10 -0.04 2.15 2.20 1x5lA5 GLN 24 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 1x5lA5 GLN 24 HG2 0.03 0.10 -0.01 -0.04 2.40 2.48 1x5lA5 GLN 24 HG3 0.02 0.05 -0.14 -0.04 2.39 2.28 1x5lA5 GLN 24 HE21 0.02 -0.00 -0.11 -0.04 6.97 6.84 1x5lA5 GLN 24 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 1x5lA5 THR 25 H -0.00 0.03 0.08 -0.55 8.28 7.84 1x5lA5 THR 25 HA 0.00 0.31 0.67 -0.75 4.39 4.61 1x5lA5 THR 25 HB 0.00 0.01 0.24 -0.04 4.32 4.52 1x5lA5 THR 25 HG23 0.02 0.02 -0.10 -0.04 1.22 1.12 1x5lA5 SER 26 H -0.02 0.08 -0.29 -0.55 8.46 7.69 1x5lA5 SER 26 HA -0.07 0.36 0.78 -0.75 4.49 4.82 1x5lA5 SER 26 HB2 -0.05 0.06 -0.12 -0.04 3.95 3.81 1x5lA5 SER 26 HB3 -0.04 0.04 -0.13 -0.04 3.93 3.77 1x5lA5 VAL 27 H -0.09 0.66 0.15 -0.55 8.24 8.41 1x5lA5 VAL 27 HA -0.07 0.14 0.93 -0.75 4.13 4.37 1x5lA5 VAL 27 HB -0.12 -0.01 -0.05 -0.04 2.12 1.90 1x5lA5 VAL 27 HG13 -0.20 0.01 -0.14 -0.04 0.97 0.61 1x5lA5 VAL 27 HG23 0.01 0.03 -0.31 -0.04 0.95 0.64 1x5lA5 SER 28 H -0.09 0.63 0.33 -0.55 8.46 8.77 1x5lA5 SER 28 HA -0.09 0.18 1.06 -0.75 4.49 4.88 1x5lA5 SER 28 HB2 -0.06 0.01 0.07 -0.04 3.95 3.93 1x5lA5 SER 28 HB3 -0.06 -0.31 0.21 -0.04 3.93 3.72 1x5lA5 LEU 29 H -0.01 0.62 0.39 -0.55 8.37 8.82 1x5lA5 LEU 29 HA -0.03 0.32 1.06 -0.75 4.35 4.95 1x5lA5 LEU 29 HB2 0.23 -0.05 -0.01 -0.04 1.64 1.77 1x5lA5 LEU 29 HB3 0.10 0.04 -0.01 -0.04 1.64 1.73 1x5lA5 LEU 29 HG -0.38 -0.08 -0.55 -0.04 1.64 0.58 1x5lA5 LEU 29 HD13 -0.46 -0.01 -0.19 -0.04 0.93 0.22 1x5lA5 LEU 29 HD23 -0.45 0.08 -0.13 -0.04 0.89 0.35 1x5lA5 LEU 30 H 0.07 0.73 0.31 -0.55 8.37 8.93 1x5lA5 LEU 30 HA -0.20 0.26 1.09 -0.75 4.35 4.75 1x5lA5 LEU 30 HB2 -0.03 -0.08 -0.03 -0.04 1.64 1.46 1x5lA5 LEU 30 HB3 -0.08 0.04 -0.09 -0.04 1.64 1.48 1x5lA5 LEU 30 HG -0.08 -0.11 -0.20 -0.04 1.64 1.21 1x5lA5 LEU 30 HD13 -0.08 0.01 -0.09 -0.04 0.93 0.73 1x5lA5 LEU 30 HD23 -0.23 0.05 0.06 -0.04 0.89 0.73 1x5lA5 TRP 31 H -0.54 0.50 0.24 -0.55 7.97 7.62 1x5lA5 TRP 31 HA -0.07 0.17 0.82 -0.75 4.62 4.78 1x5lA5 TRP 31 HB2 -0.10 0.13 0.10 -0.04 3.23 3.32 1x5lA5 TRP 31 HB3 -0.09 -0.10 -0.14 -0.04 3.23 2.86 1x5lA5 TRP 31 HD1 -0.56 0.09 -0.32 -0.04 7.22 6.39 1x5lA5 TRP 31 HE1 -1.88 0.00 -0.14 -0.04 10.20 8.14 1x5lA5 TRP 31 HE3 -0.10 -0.13 -0.45 -0.04 7.59 6.86 1x5lA5 TRP 31 HZ2 -0.06 0.17 -0.09 -0.04 7.44 7.42 1x5lA5 TRP 31 HZ3 -0.09 -0.04 -0.10 -0.04 7.13 6.86 1x5lA5 TRP 31 HH2 -0.03 -0.06 -0.29 -0.04 7.19 6.77 1x5lA5 GLN 32 H 0.07 0.16 0.12 -0.55 8.47 8.27 1x5lA5 GLN 32 HA -0.14 0.12 0.77 -0.75 4.36 4.35 1x5lA5 GLN 32 HB2 -0.02 -0.03 0.12 -0.04 2.15 2.18 1x5lA5 GLN 32 HB3 -0.04 -0.04 0.03 -0.04 2.02 1.93 1x5lA5 GLN 32 HG2 0.03 -0.08 0.02 -0.04 2.40 2.33 1x5lA5 GLN 32 HG3 0.05 0.23 -0.31 -0.04 2.39 2.31 1x5lA5 GLN 32 HE21 0.03 0.21 -0.06 -0.04 6.97 7.11 1x5lA5 GLN 32 HE22 0.01 -0.05 -0.04 -0.04 7.69 7.58 1x5lA5 GLU 33 H 0.01 0.05 0.14 -0.55 8.60 8.25 1x5lA5 GLU 33 HA 0.23 0.06 0.35 -0.75 4.29 4.18 1x5lA5 GLU 33 HB2 0.05 -0.07 0.14 -0.04 2.09 2.17 1x5lA5 GLU 33 HB3 0.09 0.16 -0.03 -0.04 1.99 2.18 1x5lA5 GLU 33 HG2 0.19 0.03 0.07 -0.04 2.34 2.59 1x5lA5 GLU 33 HG3 0.13 -0.04 0.07 -0.04 2.34 2.46 1x5lA5 PRO 34 HA 0.09 0.02 0.38 -0.51 4.44 4.42 1x5lA5 PRO 34 HB2 0.07 -0.12 -0.15 -0.04 2.28 2.04 1x5lA5 PRO 34 HB3 0.12 0.14 -0.03 -0.04 2.02 2.20 1x5lA5 PRO 34 HG2 0.09 -0.06 -0.12 -0.04 2.03 1.90 1x5lA5 PRO 34 HG3 0.13 0.08 0.02 -0.04 2.03 2.22 1x5lA5 PRO 34 HD2 0.21 0.05 0.17 -0.04 3.68 4.07 1x5lA5 PRO 34 HD3 0.37 0.15 0.14 -0.04 3.65 4.26 1x5lA5 GLU 35 H 0.05 0.11 0.08 -0.55 8.60 8.29 1x5lA5 GLU 35 HA 0.03 0.08 0.34 -0.75 4.29 3.99 1x5lA5 GLU 35 HB2 0.03 -0.06 0.12 -0.04 2.09 2.13 1x5lA5 GLU 35 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 1x5lA5 GLU 35 HG2 0.03 0.03 0.06 -0.04 2.34 2.42 1x5lA5 GLU 35 HG3 0.03 -0.01 0.08 -0.04 2.34 2.40 1x5lA5 GLN 36 H 0.03 0.06 -0.20 -0.55 8.47 7.82 1x5lA5 GLN 36 HA 0.02 0.26 0.91 -0.75 4.36 4.80 1x5lA5 GLN 36 HB2 0.02 -0.03 0.07 -0.04 2.15 2.16 1x5lA5 GLN 36 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.97 1x5lA5 GLN 36 HG2 0.01 0.12 -0.01 -0.04 2.40 2.48 1x5lA5 GLN 36 HG3 0.01 -0.04 -0.21 -0.04 2.39 2.11 1x5lA5 GLN 36 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 1x5lA5 GLN 36 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.63 1x5lA5 PRO 37 HA 0.02 -0.01 0.42 -0.51 4.44 4.37 1x5lA5 PRO 37 HB2 0.01 0.27 0.02 -0.04 2.28 2.54 1x5lA5 PRO 37 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 1x5lA5 PRO 37 HG2 0.02 -0.09 0.11 -0.04 2.03 2.03 1x5lA5 PRO 37 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 1x5lA5 PRO 37 HD2 0.02 0.08 0.23 -0.04 3.68 3.98 1x5lA5 PRO 37 HD3 0.04 0.38 -0.05 -0.04 3.65 3.98 1x5lA5 ASN 38 H 0.01 0.08 -0.18 -0.55 8.53 7.89 1x5lA5 ASN 38 HA 0.00 -0.03 0.24 -0.75 4.76 4.22 1x5lA5 ASN 38 HB2 -0.01 0.18 -0.52 -0.04 2.88 2.50 1x5lA5 ASN 38 HB3 -0.01 0.01 0.11 -0.04 2.79 2.87 1x5lA5 ASN 38 HD21 -0.00 0.40 -0.19 -0.04 7.03 7.19 1x5lA5 ASN 38 HD22 0.00 -0.10 -0.10 -0.04 7.74 7.50 1x5lA5 GLY 39 H 0.00 0.04 -0.19 -0.55 8.43 7.74 1x5lA5 GLY 39 HA2 -0.00 -0.01 0.24 -0.51 4.01 3.73 1x5lA5 GLY 39 HA3 -0.01 0.22 0.81 -0.51 4.01 4.52 1x5lA5 ILE 40 H -0.01 0.12 0.12 -0.55 8.25 7.93 1x5lA5 ILE 40 HA -0.00 0.12 0.69 -0.75 4.18 4.23 1x5lA5 ILE 40 HB -0.01 -0.05 0.16 -0.04 1.89 1.95 1x5lA5 ILE 40 HG12 0.00 0.04 0.01 -0.04 1.49 1.50 1x5lA5 ILE 40 HG13 0.00 0.03 -0.06 -0.04 1.21 1.15 1x5lA5 ILE 40 HG23 0.00 0.01 -0.18 -0.04 0.93 0.71 1x5lA5 ILE 40 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.85 1x5lA5 ILE 41 H -0.01 0.18 0.12 -0.55 8.25 7.99 1x5lA5 ILE 41 HA -0.09 0.10 0.53 -0.75 4.18 3.96 1x5lA5 ILE 41 HB -0.07 0.01 0.12 -0.04 1.89 1.91 1x5lA5 ILE 41 HG12 -0.14 -0.01 -0.13 -0.04 1.49 1.17 1x5lA5 ILE 41 HG13 -0.04 0.03 -0.13 -0.04 1.21 1.03 1x5lA5 ILE 41 HG23 -0.49 0.01 -0.19 -0.04 0.93 0.21 1x5lA5 ILE 41 HD13 0.06 0.00 0.01 -0.04 0.88 0.91 1x5lA5 LEU 42 H -0.06 0.29 0.36 -0.55 8.37 8.41 1x5lA5 LEU 42 HA -0.01 -0.00 0.39 -0.75 4.35 3.97 1x5lA5 LEU 42 HB2 -0.03 0.03 0.21 -0.04 1.64 1.81 1x5lA5 LEU 42 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.62 1x5lA5 LEU 42 HG -0.03 -0.05 0.26 -0.04 1.64 1.78 1x5lA5 LEU 42 HD13 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1x5lA5 LEU 42 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.87 1x5lA5 GLU 43 H -0.08 0.27 0.13 -0.55 8.60 8.37 1x5lA5 GLU 43 HA 0.07 0.22 0.61 -0.75 4.29 4.44 1x5lA5 GLU 43 HB2 0.10 0.03 -0.04 -0.04 2.09 2.13 1x5lA5 GLU 43 HB3 0.05 0.09 -0.16 -0.04 1.99 1.93 1x5lA5 GLU 43 HG2 0.00 -0.07 -0.11 -0.04 2.34 2.12 1x5lA5 GLU 43 HG3 0.02 -0.01 -0.23 -0.04 2.34 2.08 1x5lA5 TYR 44 H 0.30 0.76 0.29 -0.55 8.29 9.09 1x5lA5 TYR 44 HA 0.01 0.19 0.96 -0.75 4.56 4.96 1x5lA5 TYR 44 HB2 0.33 0.08 0.11 -0.04 3.06 3.54 1x5lA5 TYR 44 HB3 -0.24 -0.05 -0.09 -0.04 2.98 2.56 1x5lA5 TYR 44 HD2 0.09 0.04 -0.26 -0.04 7.15 6.99 1x5lA5 TYR 44 HE2 0.16 -0.01 -0.13 -0.04 6.85 6.82 1x5lA5 GLU 45 H 0.01 0.49 0.35 -0.55 8.60 8.90 1x5lA5 GLU 45 HA 0.09 0.17 0.82 -0.75 4.29 4.62 1x5lA5 GLU 45 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 1x5lA5 GLU 45 HB3 0.08 -0.01 0.13 -0.04 1.99 2.15 1x5lA5 GLU 45 HG2 0.15 -0.02 -0.07 -0.04 2.34 2.37 1x5lA5 GLU 45 HG3 0.16 0.09 -0.02 -0.04 2.34 2.52 1x5lA5 ILE 46 H 0.11 0.74 0.36 -0.55 8.25 8.91 1x5lA5 ILE 46 HA 0.04 0.17 0.85 -0.75 4.18 4.49 1x5lA5 ILE 46 HB 0.10 -0.05 0.02 -0.04 1.89 1.92 1x5lA5 ILE 46 HG12 -0.48 -0.03 -0.20 -0.04 1.49 0.74 1x5lA5 ILE 46 HG13 -0.23 0.05 -0.38 -0.04 1.21 0.60 1x5lA5 ILE 46 HG23 0.13 -0.03 -0.32 -0.04 0.93 0.66 1x5lA5 ILE 46 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.62 1x5lA5 LYS 47 H 0.07 0.75 0.25 -0.55 8.42 8.94 1x5lA5 LYS 47 HA 0.09 0.21 1.02 -0.75 4.32 4.88 1x5lA5 LYS 47 HB2 -0.32 -0.02 0.02 -0.04 1.87 1.51 1x5lA5 LYS 47 HB3 -0.56 0.00 0.22 -0.04 1.79 1.41 1x5lA5 LYS 47 HG2 -0.14 -0.03 -0.26 -0.04 1.46 0.98 1x5lA5 LYS 47 HG3 0.04 0.17 -0.06 -0.04 1.46 1.57 1x5lA5 LYS 47 HD2 -0.68 -0.01 -0.09 -0.04 1.69 0.86 1x5lA5 LYS 47 HD3 -1.06 -0.02 -0.07 -0.04 1.68 0.49 1x5lA5 LYS 47 HE2 -0.14 -0.01 -0.12 -0.04 2.99 2.67 1x5lA5 LYS 47 HE3 -0.56 -0.01 -0.13 -0.04 2.99 2.25 1x5lA5 TYR 48 H -0.06 0.47 0.11 -0.55 8.29 8.26 1x5lA5 TYR 48 HA -0.36 0.44 1.06 -0.75 4.56 4.95 1x5lA5 TYR 48 HB2 -0.41 -0.02 -0.13 -0.04 3.06 2.46 1x5lA5 TYR 48 HB3 0.18 -0.07 -0.24 -0.04 2.98 2.81 1x5lA5 TYR 48 HD2 0.03 0.02 -0.27 -0.04 7.15 6.89 1x5lA5 TYR 48 HE2 0.05 0.08 -0.24 -0.04 6.85 6.70 1x5lA5 TYR 49 H -0.48 0.52 0.28 -0.55 8.29 8.07 1x5lA5 TYR 49 HA -0.02 0.12 0.82 -0.75 4.56 4.72 1x5lA5 TYR 49 HB2 -0.03 0.25 0.15 -0.04 3.06 3.39 1x5lA5 TYR 49 HB3 -0.01 -0.11 -0.05 -0.04 2.98 2.77 1x5lA5 TYR 49 HD2 -0.11 0.01 -0.65 -0.04 7.15 6.35 1x5lA5 TYR 49 HE2 -0.14 -0.02 -0.17 -0.04 6.85 6.48 1x5lA5 GLU 50 H 0.10 0.24 0.08 -0.55 8.60 8.47 1x5lA5 GLU 50 HA -0.69 0.18 0.60 -0.75 4.29 3.62 1x5lA5 GLU 50 HB2 -0.08 0.09 0.14 -0.04 2.09 2.20 1x5lA5 GLU 50 HB3 -0.17 -0.29 0.03 -0.04 1.99 1.51 1x5lA5 GLU 50 HG2 -0.48 0.05 0.02 -0.04 2.34 1.89 1x5lA5 GLU 50 HG3 -0.63 0.01 0.00 -0.04 2.34 1.69 1x5lA5 LYS 51 H -0.24 0.58 0.23 -0.55 8.42 8.43 1x5lA5 LYS 51 HA 0.16 0.09 0.20 -0.75 4.32 4.02 1x5lA5 LYS 51 HB2 -0.04 0.03 -0.25 -0.04 1.87 1.57 1x5lA5 LYS 51 HB3 -0.07 -0.02 -0.05 -0.04 1.79 1.60 1x5lA5 LYS 51 HG2 -0.01 -0.02 -0.11 -0.04 1.46 1.28 1x5lA5 LYS 51 HG3 -0.01 0.02 -0.42 -0.04 1.46 1.01 1x5lA5 LYS 51 HD2 0.05 0.01 -0.03 -0.04 1.69 1.68 1x5lA5 LYS 51 HD3 0.02 0.02 -0.10 -0.04 1.68 1.58 1x5lA5 LYS 51 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 1x5lA5 LYS 51 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 1x5lA5 ASP 52 H -0.09 0.13 -0.20 -0.55 8.40 7.70 1x5lA5 ASP 52 HA -0.03 0.12 0.47 -0.75 4.63 4.44 1x5lA5 ASP 52 HB2 -0.05 -0.01 0.11 -0.04 2.71 2.71 1x5lA5 ASP 52 HB3 -0.06 -0.00 0.03 -0.04 2.70 2.63 1x5lA5 LYS 53 H -0.07 0.03 -0.24 -0.55 8.42 7.59 1x5lA5 LYS 53 HA -0.05 0.09 0.65 -0.75 4.32 4.25 1x5lA5 LYS 53 HB2 -0.05 0.02 0.10 -0.04 1.87 1.91 1x5lA5 LYS 53 HB3 -0.04 -0.04 0.20 -0.04 1.79 1.87 1x5lA5 LYS 53 HG2 -0.06 -0.10 -0.02 -0.04 1.46 1.23 1x5lA5 LYS 53 HG3 -0.04 0.03 0.03 -0.04 1.46 1.44 1x5lA5 LYS 53 HD2 -0.03 0.02 0.03 -0.04 1.69 1.66 1x5lA5 LYS 53 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 1x5lA5 LYS 53 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1x5lA5 LYS 53 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1x5lA5 GLU 54 H -0.04 0.20 -0.96 -0.55 8.60 7.24 1x5lA5 GLU 54 HA -0.51 -0.01 0.13 -0.75 4.29 3.15 1x5lA5 GLU 54 HB2 0.05 0.13 0.05 -0.04 2.09 2.28 1x5lA5 GLU 54 HB3 -0.13 -0.05 -0.03 -0.04 1.99 1.73 1x5lA5 GLU 54 HG2 -1.66 -0.02 -0.07 -0.04 2.34 0.55 1x5lA5 GLU 54 HG3 -0.07 -0.04 -0.08 -0.04 2.34 2.11 1x5lA5 MET 55 H -0.12 0.05 -0.54 -0.55 8.47 7.32 1x5lA5 MET 55 HA -0.13 0.11 0.47 -0.75 4.52 4.21 1x5lA5 MET 55 HB2 -0.07 -0.05 0.07 -0.04 2.15 2.07 1x5lA5 MET 55 HB3 -0.06 0.02 -0.07 -0.04 2.03 1.88 1x5lA5 MET 55 HG2 -0.08 -0.01 -0.06 -0.04 2.63 2.44 1x5lA5 MET 55 HG3 -0.05 -0.02 -0.02 -0.04 2.56 2.43 1x5lA5 MET 55 HE3 -0.14 -0.03 -0.27 -0.04 2.10 1.62 1x5lA5 GLN 56 H -0.07 -0.05 -0.06 -0.55 8.47 7.75 1x5lA5 GLN 56 HA -0.04 -0.04 0.34 -0.75 4.36 3.87 1x5lA5 GLN 56 HB2 -0.04 -0.08 0.18 -0.04 2.15 2.16 1x5lA5 GLN 56 HB3 -0.05 0.07 0.22 -0.04 2.02 2.22 1x5lA5 GLN 56 HG2 -0.03 -0.04 0.00 -0.04 2.40 2.29 1x5lA5 GLN 56 HG3 -0.04 0.05 -0.19 -0.04 2.39 2.17 1x5lA5 GLN 56 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.89 1x5lA5 GLN 56 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.61 1x5lA5 SER 57 H -0.06 0.40 -0.07 -0.55 8.46 8.17 1x5lA5 SER 57 HA -0.04 0.14 0.48 -0.75 4.49 4.32 1x5lA5 SER 57 HB2 -0.06 0.08 -0.25 -0.04 3.95 3.68 1x5lA5 SER 57 HB3 -0.07 -0.08 -0.12 -0.04 3.93 3.62 1x5lA5 TYR 58 H -0.21 0.19 0.15 -0.55 8.29 7.86 1x5lA5 TYR 58 HA -0.02 0.09 0.94 -0.75 4.56 4.82 1x5lA5 TYR 58 HB2 0.06 0.01 -0.07 -0.04 3.06 3.01 1x5lA5 TYR 58 HB3 -0.19 0.10 -0.14 -0.04 2.98 2.70 1x5lA5 TYR 58 HD2 -0.09 0.13 -0.22 -0.04 7.15 6.93 1x5lA5 TYR 58 HE2 -0.01 -0.02 -0.10 -0.04 6.85 6.67 1x5lA5 SER 59 H -0.11 0.33 0.20 -0.55 8.46 8.33 1x5lA5 SER 59 HA -0.32 0.12 0.88 -0.75 4.49 4.42 1x5lA5 SER 59 HB2 -0.48 -0.08 0.13 -0.04 3.95 3.48 1x5lA5 SER 59 HB3 -2.37 0.06 0.12 -0.04 3.93 1.71 1x5lA5 THR 60 H -0.14 0.20 0.24 -0.55 8.28 8.03 1x5lA5 THR 60 HA 0.11 0.23 1.05 -0.75 4.39 5.03 1x5lA5 THR 60 HB 0.07 -0.03 0.01 -0.04 4.32 4.33 1x5lA5 THR 60 HG23 0.18 0.00 -0.06 -0.04 1.22 1.30 1x5lA5 LEU 61 H 0.21 0.62 0.35 -0.55 8.37 9.01 1x5lA5 LEU 61 HA 0.18 0.15 0.90 -0.75 4.35 4.82 1x5lA5 LEU 61 HB2 0.35 0.03 -0.14 -0.04 1.64 1.84 1x5lA5 LEU 61 HB3 0.20 -0.03 0.04 -0.04 1.64 1.81 1x5lA5 LEU 61 HG 0.11 0.08 -0.03 -0.04 1.64 1.76 1x5lA5 LEU 61 HD13 0.08 0.03 0.11 -0.04 0.93 1.11 1x5lA5 LEU 61 HD23 0.04 -0.03 -0.14 -0.04 0.89 0.72 1x5lA5 LYS 62 H 0.11 0.19 0.20 -0.55 8.42 8.37 1x5lA5 LYS 62 HA 0.11 0.23 1.00 -0.75 4.32 4.91 1x5lA5 LYS 62 HB2 0.08 -0.02 0.10 -0.04 1.87 1.99 1x5lA5 LYS 62 HB3 0.08 0.02 -0.07 -0.04 1.79 1.79 1x5lA5 LYS 62 HG2 0.06 0.02 -0.08 -0.04 1.46 1.41 1x5lA5 LYS 62 HG3 0.08 0.05 -0.13 -0.04 1.46 1.42 1x5lA5 LYS 62 HD2 0.10 -0.01 -0.67 -0.04 1.69 1.07 1x5lA5 LYS 62 HD3 0.09 -0.01 -0.10 -0.04 1.68 1.61 1x5lA5 LYS 62 HE2 0.07 0.02 -0.13 -0.04 2.99 2.91 1x5lA5 LYS 62 HE3 0.07 0.03 -0.15 -0.04 2.99 2.90 1x5lA5 ALA 63 H 0.17 0.46 0.20 -0.55 8.40 8.68 1x5lA5 ALA 63 HA 0.16 0.10 0.96 -0.75 4.34 4.81 1x5lA5 ALA 63 HB3 0.37 0.06 -0.01 -0.04 1.41 1.79 1x5lA5 VAL 64 H 0.13 0.13 0.22 -0.55 8.24 8.16 1x5lA5 VAL 64 HA 0.15 0.19 0.81 -0.75 4.13 4.53 1x5lA5 VAL 64 HB 0.07 0.05 0.13 -0.04 2.12 2.33 1x5lA5 VAL 64 HG13 0.07 0.02 0.01 -0.04 0.97 1.02 1x5lA5 VAL 64 HG23 0.06 -0.01 0.06 -0.04 0.95 1.02 1x5lA5 THR 65 H 0.11 -0.02 0.11 -0.55 8.28 7.94 1x5lA5 THR 65 HA 0.04 0.25 0.86 -0.75 4.39 4.78 1x5lA5 THR 65 HB -0.02 0.06 0.10 -0.04 4.32 4.41 1x5lA5 THR 65 HG23 -0.02 0.04 0.13 -0.04 1.22 1.33 1x5lA5 THR 66 H -0.22 0.15 0.15 -0.55 8.28 7.81 1x5lA5 THR 66 HA -1.04 0.17 0.50 -0.75 4.39 3.26 1x5lA5 THR 66 HB -0.81 0.34 0.32 -0.04 4.32 4.13 1x5lA5 THR 66 HG23 -0.20 -0.01 0.03 -0.04 1.22 1.00 1x5lA5 ARG 67 H -0.42 0.01 -0.74 -0.55 8.46 6.76 1x5lA5 ARG 67 HA -0.71 0.27 0.97 -0.75 4.34 4.12 1x5lA5 ARG 67 HB2 -0.20 -0.05 0.05 -0.04 1.90 1.65 1x5lA5 ARG 67 HB3 -0.21 0.03 0.02 -0.04 1.80 1.60 1x5lA5 ARG 67 HG2 -0.30 0.05 -0.05 -0.04 1.67 1.33 1x5lA5 ARG 67 HG3 -0.40 -0.13 -0.58 -0.04 1.67 0.53 1x5lA5 ARG 67 HD2 -0.14 0.01 -0.04 -0.04 3.22 3.00 1x5lA5 ARG 67 HD3 -0.16 0.02 -0.06 -0.04 3.22 2.98 1x5lA5 ALA 68 H -0.03 0.45 0.28 -0.55 8.40 8.54 1x5lA5 ALA 68 HA 0.07 0.15 0.76 -0.75 4.34 4.57 1x5lA5 ALA 68 HB3 0.38 0.02 -0.09 -0.04 1.41 1.68 1x5lA5 THR 69 H 0.03 0.23 0.09 -0.55 8.28 8.08 1x5lA5 THR 69 HA -0.06 0.18 0.97 -0.75 4.39 4.73 1x5lA5 THR 69 HB -0.03 -0.01 0.06 -0.04 4.32 4.30 1x5lA5 THR 69 HG23 -0.06 0.02 -0.36 -0.04 1.22 0.78 1x5lA5 VAL 70 H -0.15 0.44 0.19 -0.55 8.24 8.17 1x5lA5 VAL 70 HA -0.20 0.05 0.53 -0.75 4.13 3.76 1x5lA5 VAL 70 HB -0.09 -0.01 0.09 -0.04 2.12 2.07 1x5lA5 VAL 70 HG13 -0.74 0.03 -0.26 -0.04 0.97 -0.05 1x5lA5 VAL 70 HG23 -0.10 -0.02 -0.13 -0.04 0.95 0.66 1x5lA5 SER 71 H -0.14 0.21 0.27 -0.55 8.46 8.25 1x5lA5 SER 71 HA -0.09 0.19 1.04 -0.75 4.49 4.88 1x5lA5 SER 71 HB2 -0.05 -0.03 -0.01 -0.04 3.95 3.82 1x5lA5 SER 71 HB3 -0.04 0.03 0.11 -0.04 3.93 3.99 1x5lA5 GLY 72 H -0.04 0.29 0.27 -0.55 8.43 8.40 1x5lA5 GLY 72 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 1x5lA5 GLY 72 HA3 0.02 0.12 0.72 -0.51 4.01 4.36 1x5lA5 LEU 73 H -0.04 0.22 0.12 -0.55 8.37 8.12 1x5lA5 LEU 73 HA 0.08 0.20 0.79 -0.75 4.35 4.67 1x5lA5 LEU 73 HB2 -0.17 -0.01 -0.22 -0.04 1.64 1.20 1x5lA5 LEU 73 HB3 -0.64 -0.01 -0.02 -0.04 1.64 0.93 1x5lA5 LEU 73 HG -0.21 -0.08 -0.59 -0.04 1.64 0.72 1x5lA5 LEU 73 HD13 -0.26 -0.00 -0.28 -0.04 0.93 0.34 1x5lA5 LEU 73 HD23 -0.43 0.01 -0.28 -0.04 0.89 0.15 1x5lA5 LYS 74 H 0.40 0.12 0.09 -0.55 8.42 8.47 1x5lA5 LYS 74 HA 0.10 0.19 0.84 -0.75 4.32 4.69 1x5lA5 LYS 74 HB2 0.18 -0.08 0.08 -0.04 1.87 2.01 1x5lA5 LYS 74 HB3 0.09 0.13 -0.03 -0.04 1.79 1.94 1x5lA5 LYS 74 HG2 0.07 0.03 -0.01 -0.04 1.46 1.50 1x5lA5 LYS 74 HG3 0.11 -0.02 -0.18 -0.04 1.46 1.32 1x5lA5 LYS 74 HD2 0.04 0.00 -0.02 -0.04 1.69 1.67 1x5lA5 LYS 74 HD3 0.05 -0.00 -0.03 -0.04 1.68 1.66 1x5lA5 LYS 74 HE2 0.16 -0.03 -0.02 -0.04 2.99 3.05 1x5lA5 LYS 74 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.95 1x5lA5 PRO 75 HA 0.08 0.20 0.36 -0.51 4.44 4.57 1x5lA5 PRO 75 HB2 0.04 -0.04 -0.01 -0.04 2.28 2.22 1x5lA5 PRO 75 HB3 0.04 0.05 0.01 -0.04 2.02 2.08 1x5lA5 PRO 75 HG2 0.04 0.01 0.01 -0.04 2.03 2.04 1x5lA5 PRO 75 HG3 0.03 0.01 0.03 -0.04 2.03 2.07 1x5lA5 PRO 75 HD2 0.06 0.06 0.19 -0.04 3.68 3.95 1x5lA5 PRO 75 HD3 0.05 0.17 0.16 -0.04 3.65 3.99 1x5lA5 GLY 76 H 0.05 0.31 -0.37 -0.55 8.43 7.88 1x5lA5 GLY 76 HA2 0.04 0.07 0.24 -0.51 4.01 3.85 1x5lA5 GLY 76 HA3 0.03 -0.03 0.34 -0.51 4.01 3.85 1x5lA5 THR 77 H 0.09 0.12 -0.34 -0.55 8.28 7.61 1x5lA5 THR 77 HA -0.02 0.06 0.79 -0.75 4.39 4.47 1x5lA5 THR 77 HB 0.08 0.14 -0.06 -0.04 4.32 4.45 1x5lA5 THR 77 HG23 -0.24 -0.01 -0.06 -0.04 1.22 0.86 1x5lA5 ARG 78 H -0.04 0.12 0.11 -0.55 8.46 8.10 1x5lA5 ARG 78 HA 0.04 0.07 0.40 -0.75 4.34 4.10 1x5lA5 ARG 78 HB2 -0.04 -0.05 0.14 -0.04 1.90 1.91 1x5lA5 ARG 78 HB3 -0.03 0.04 -0.05 -0.04 1.80 1.72 1x5lA5 ARG 78 HG2 0.02 0.01 -0.07 -0.04 1.67 1.59 1x5lA5 ARG 78 HG3 0.01 0.01 0.00 -0.04 1.67 1.65 1x5lA5 ARG 78 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1x5lA5 ARG 78 HD3 0.01 0.03 -0.06 -0.04 3.22 3.15 1x5lA5 TYR 79 H 0.09 0.48 0.32 -0.55 8.29 8.62 1x5lA5 TYR 79 HA -0.16 0.03 1.08 -0.75 4.56 4.76 1x5lA5 TYR 79 HB2 -0.08 0.19 0.12 -0.04 3.06 3.25 1x5lA5 TYR 79 HB3 -0.64 -0.04 -0.04 -0.04 2.98 2.21 1x5lA5 TYR 79 HD2 -0.10 0.10 -0.19 -0.04 7.15 6.93 1x5lA5 TYR 79 HE2 0.06 0.14 -0.07 -0.04 6.85 6.94 1x5lA5 VAL 80 H -0.45 0.60 0.30 -0.55 8.24 8.14 1x5lA5 VAL 80 HA -0.24 0.38 1.14 -0.75 4.13 4.65 1x5lA5 VAL 80 HB -1.86 -0.03 0.07 -0.04 2.12 0.27 1x5lA5 VAL 80 HG13 -0.22 0.03 -0.18 -0.04 0.97 0.56 1x5lA5 VAL 80 HG23 -0.08 -0.03 -0.25 -0.04 0.95 0.54 1x5lA5 PHE 81 H -0.00 0.59 0.29 -0.55 8.34 8.66 1x5lA5 PHE 81 HA -0.08 0.36 0.99 -0.75 4.62 5.14 1x5lA5 PHE 81 HB2 -0.04 0.01 0.00 -0.04 3.15 3.08 1x5lA5 PHE 81 HB3 -0.04 -0.07 -0.08 -0.04 3.06 2.82 1x5lA5 PHE 81 HD2 0.00 0.03 -0.19 -0.04 7.28 7.09 1x5lA5 PHE 81 HE2 -0.12 0.00 -0.17 -0.04 7.38 7.06 1x5lA5 PHE 81 HZ -0.22 0.01 -0.19 -0.04 7.32 6.89 1x5lA5 GLN 82 H 0.06 0.27 0.14 -0.55 8.47 8.39 1x5lA5 GLN 82 HA 0.02 0.12 0.63 -0.75 4.36 4.37 1x5lA5 GLN 82 HB2 -0.36 0.04 0.02 -0.04 2.15 1.81 1x5lA5 GLN 82 HB3 -0.18 -0.05 -0.03 -0.04 2.02 1.72 1x5lA5 GLN 82 HG2 -0.02 0.14 -0.19 -0.04 2.40 2.28 1x5lA5 GLN 82 HG3 -0.13 -0.01 -0.44 -0.04 2.39 1.78 1x5lA5 GLN 82 HE21 0.03 0.29 -0.20 -0.04 6.97 7.04 1x5lA5 GLN 82 HE22 0.02 -0.10 -0.08 -0.04 7.69 7.49 1x5lA5 VAL 83 H -0.01 0.17 0.08 -0.55 8.24 7.93 1x5lA5 VAL 83 HA -0.05 0.28 0.83 -0.75 4.13 4.43 1x5lA5 VAL 83 HB -0.32 -0.00 -0.01 -0.04 2.12 1.75 1x5lA5 VAL 83 HG13 -0.97 0.01 -0.17 -0.04 0.97 -0.20 1x5lA5 VAL 83 HG23 -0.51 -0.03 -0.17 -0.04 0.95 0.20 1x5lA5 ARG 84 H 0.01 0.48 0.27 -0.55 8.46 8.67 1x5lA5 ARG 84 HA -0.02 0.03 0.82 -0.75 4.34 4.42 1x5lA5 ARG 84 HB2 -0.33 0.30 0.05 -0.04 1.90 1.87 1x5lA5 ARG 84 HB3 -0.33 -0.09 -0.15 -0.04 1.80 1.18 1x5lA5 ARG 84 HG2 -0.12 0.16 0.10 -0.04 1.67 1.77 1x5lA5 ARG 84 HG3 -0.22 -0.15 -0.15 -0.04 1.67 1.11 1x5lA5 ARG 84 HD2 -0.70 0.31 -0.09 -0.04 3.22 2.70 1x5lA5 ARG 84 HD3 -2.66 -0.05 -0.13 -0.04 3.22 0.34 1x5lA5 ALA 85 H -0.06 0.16 0.15 -0.55 8.40 8.10 1x5lA5 ALA 85 HA -0.36 0.17 0.92 -0.75 4.34 4.31 1x5lA5 ALA 85 HB3 -0.19 0.02 -0.01 -0.04 1.41 1.19 1x5lA5 ARG 86 H -0.22 0.37 0.27 -0.55 8.46 8.32 1x5lA5 ARG 86 HA -0.11 0.16 1.16 -0.75 4.34 4.80 1x5lA5 ARG 86 HB2 -0.11 -0.01 -0.03 -0.04 1.90 1.72 1x5lA5 ARG 86 HB3 -0.08 -0.00 0.17 -0.04 1.80 1.84 1x5lA5 ARG 86 HG2 -0.06 0.11 -0.36 -0.04 1.67 1.33 1x5lA5 ARG 86 HG3 -0.07 -0.06 -0.14 -0.04 1.67 1.36 1x5lA5 ARG 86 HD2 -0.04 -0.01 -0.08 -0.04 3.22 3.05 1x5lA5 ARG 86 HD3 -0.03 -0.05 -0.10 -0.04 3.22 2.99 1x5lA5 THR 87 H -0.07 0.54 0.32 -0.55 8.28 8.53 1x5lA5 THR 87 HA -0.06 0.08 1.08 -0.75 4.39 4.74 1x5lA5 THR 87 HB -0.03 -0.05 0.05 -0.04 4.32 4.25 1x5lA5 THR 87 HG23 -0.06 -0.00 -0.45 -0.04 1.22 0.66 1x5lA5 SER 88 H -0.03 0.23 0.22 -0.55 8.46 8.34 1x5lA5 SER 88 HA -0.02 0.05 0.30 -0.75 4.49 4.07 1x5lA5 SER 88 HB2 -0.01 0.04 0.05 -0.04 3.95 3.99 1x5lA5 SER 88 HB3 -0.01 0.01 0.17 -0.04 3.93 4.06 1x5lA5 ALA 89 H -0.02 -0.04 -0.48 -0.55 8.40 7.32 1x5lA5 ALA 89 HA -0.01 -0.01 0.37 -0.75 4.34 3.93 1x5lA5 ALA 89 HB3 -0.02 -0.02 -0.07 -0.04 1.41 1.26 1x5lA5 GLY 90 H -0.03 0.13 0.03 -0.55 8.43 8.01 1x5lA5 GLY 90 HA2 -0.03 0.13 0.47 -0.51 4.01 4.07 1x5lA5 GLY 90 HA3 -0.03 -0.01 0.32 -0.51 4.01 3.77 1x5lA5 CYS 91 H -0.05 0.16 0.17 -0.55 8.50 8.24 1x5lA5 CYS 91 HA -0.09 0.09 1.04 -0.75 4.58 4.87 1x5lA5 CYS 91 HB2 -0.13 0.10 0.01 -0.04 2.97 2.91 1x5lA5 CYS 91 HB3 -0.07 -0.02 -0.00 -0.04 2.97 2.84 1x5lA5 GLY 92 H -0.13 0.31 0.25 -0.55 8.43 8.32 1x5lA5 GLY 92 HA2 -0.08 0.10 0.79 -0.51 4.01 4.31 1x5lA5 GLY 92 HA3 -0.09 0.07 0.34 -0.51 4.01 3.82 1x5lA5 ARG 93 H -0.07 0.06 0.14 -0.55 8.46 8.04 1x5lA5 ARG 93 HA -0.11 0.06 0.32 -0.75 4.34 3.86 1x5lA5 ARG 93 HB2 -0.02 -0.03 0.06 -0.04 1.90 1.87 1x5lA5 ARG 93 HB3 0.01 0.04 0.15 -0.04 1.80 1.95 1x5lA5 ARG 93 HG2 -0.01 0.02 0.06 -0.04 1.67 1.70 1x5lA5 ARG 93 HG3 -0.03 -0.03 0.11 -0.04 1.67 1.68 1x5lA5 ARG 93 HD2 0.01 0.04 0.03 -0.04 3.22 3.26 1x5lA5 ARG 93 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.21 1x5lA5 PHE 94 H 0.09 0.08 0.14 -0.55 8.34 8.09 1x5lA5 PHE 94 HA -0.02 0.15 0.69 -0.75 4.62 4.69 1x5lA5 PHE 94 HB2 -0.02 -0.07 0.08 -0.04 3.15 3.10 1x5lA5 PHE 94 HB3 -0.02 0.11 -0.08 -0.04 3.06 3.03 1x5lA5 PHE 94 HD2 -0.04 -0.05 -0.22 -0.04 7.28 6.93 1x5lA5 PHE 94 HE2 -0.05 0.06 -0.05 -0.04 7.38 7.29 1x5lA5 PHE 94 HZ -0.00 -0.05 -0.10 -0.04 7.32 7.13 1x5lA5 SER 95 H 0.21 0.30 0.07 -0.55 8.46 8.51 1x5lA5 SER 95 HA 0.07 0.09 0.33 -0.75 4.49 4.23 1x5lA5 SER 95 HB2 0.05 -0.14 0.17 -0.04 3.95 3.98 1x5lA5 SER 95 HB3 0.04 0.18 0.24 -0.04 3.93 4.34 1x5lA5 GLN 96 H 0.05 0.10 0.14 -0.55 8.47 8.21 1x5lA5 GLN 96 HA 0.04 0.04 0.44 -0.75 4.36 4.12 1x5lA5 GLN 96 HB2 0.04 -0.02 0.11 -0.04 2.15 2.23 1x5lA5 GLN 96 HB3 0.03 0.06 -0.07 -0.04 2.02 1.99 1x5lA5 GLN 96 HG2 0.03 -0.00 0.05 -0.04 2.40 2.44 1x5lA5 GLN 96 HG3 0.03 0.00 0.05 -0.04 2.39 2.44 1x5lA5 GLN 96 HE21 0.03 -0.01 0.08 -0.04 6.97 7.03 1x5lA5 GLN 96 HE22 0.03 0.03 0.08 -0.04 7.69 7.79 1x5lA5 ALA 97 H 0.03 0.08 0.14 -0.55 8.40 8.10 1x5lA5 ALA 97 HA -0.01 0.11 0.36 -0.75 4.34 4.05 1x5lA5 ALA 97 HB3 0.02 -0.01 0.09 -0.04 1.41 1.48 1x5lA5 MET 98 H 0.01 0.47 0.34 -0.55 8.47 8.74 1x5lA5 MET 98 HA 0.04 0.10 0.87 -0.75 4.52 4.77 1x5lA5 MET 98 HB2 0.05 0.03 -0.00 -0.04 2.15 2.19 1x5lA5 MET 98 HB3 0.09 0.07 0.17 -0.04 2.03 2.33 1x5lA5 MET 98 HG2 0.16 -0.10 -0.30 -0.04 2.63 2.35 1x5lA5 MET 98 HG3 0.07 0.05 -0.13 -0.04 2.56 2.52 1x5lA5 MET 98 HE3 0.01 -0.02 -0.24 -0.04 2.10 1.81 1x5lA5 GLU 99 H 0.04 0.19 0.18 -0.55 8.60 8.46 1x5lA5 GLU 99 HA 0.01 0.38 1.12 -0.75 4.29 5.04 1x5lA5 GLU 99 HB2 0.03 -0.03 0.13 -0.04 2.09 2.18 1x5lA5 GLU 99 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 1x5lA5 GLU 99 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.21 1x5lA5 GLU 99 HG3 -0.02 0.03 -0.23 -0.04 2.34 2.08 1x5lA5 VAL 100 H 0.10 0.76 0.35 -0.55 8.24 8.90 1x5lA5 VAL 100 HA 0.10 0.14 0.87 -0.75 4.13 4.48 1x5lA5 VAL 100 HB 0.43 -0.04 -0.05 -0.04 2.12 2.41 1x5lA5 VAL 100 HG13 0.11 0.02 -0.20 -0.04 0.97 0.86 1x5lA5 VAL 100 HG23 0.15 0.07 -0.36 -0.04 0.95 0.77 1x5lA5 GLU 101 H 0.08 0.20 0.13 -0.55 8.60 8.46 1x5lA5 GLU 101 HA 0.12 0.12 0.81 -0.75 4.29 4.59 1x5lA5 GLU 101 HB2 0.05 -0.04 0.02 -0.04 2.09 2.07 1x5lA5 GLU 101 HB3 0.05 0.07 0.02 -0.04 1.99 2.09 1x5lA5 GLU 101 HG2 0.06 0.03 -0.15 -0.04 2.34 2.24 1x5lA5 GLU 101 HG3 0.04 -0.11 -0.16 -0.04 2.34 2.07 1x5lA5 THR 102 H 0.15 0.18 0.07 -0.55 8.28 8.13 1x5lA5 THR 102 HA 0.07 0.17 0.52 -0.75 4.39 4.40 1x5lA5 THR 102 HB 0.06 0.23 0.14 -0.04 4.32 4.71 1x5lA5 THR 102 HG23 0.08 -0.03 -0.22 -0.04 1.22 1.01 1x5lA5 GLY 103 H 0.04 0.48 0.28 -0.55 8.43 8.67 1x5lA5 GLY 103 HA2 0.03 0.05 0.51 -0.51 4.01 4.09 1x5lA5 GLY 103 HA3 0.02 0.02 0.29 -0.51 4.01 3.83 1x5lA5 LYS 104 H 0.02 0.17 0.25 -0.55 8.42 8.31 1x5lA5 LYS 104 HA 0.03 0.04 0.46 -0.75 4.32 4.09 1x5lA5 LYS 104 HB2 0.02 0.06 0.21 -0.04 1.87 2.12 1x5lA5 LYS 104 HB3 0.02 -0.10 0.13 -0.04 1.79 1.79 1x5lA5 LYS 104 HG2 0.02 0.02 0.10 -0.04 1.46 1.56 1x5lA5 LYS 104 HG3 0.02 0.02 0.14 -0.04 1.46 1.60 1x5lA5 LYS 104 HD2 0.03 -0.02 0.19 -0.04 1.69 1.85 1x5lA5 LYS 104 HD3 0.02 0.06 0.13 -0.04 1.68 1.85 1x5lA5 LYS 104 HE2 0.02 -0.03 0.04 -0.04 2.99 2.97 1x5lA5 LYS 104 HE3 0.03 0.05 0.01 -0.04 2.99 3.04 1x5lA5 PRO 105 HA 0.02 0.11 0.37 -0.51 4.44 4.43 1x5lA5 PRO 105 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 1x5lA5 PRO 105 HB3 0.02 0.04 0.09 -0.04 2.02 2.12 1x5lA5 PRO 105 HG2 0.01 0.03 0.00 -0.04 2.03 2.04 1x5lA5 PRO 105 HG3 0.02 0.09 0.01 -0.04 2.03 2.11 1x5lA5 PRO 105 HD2 0.02 0.08 0.20 -0.04 3.68 3.93 1x5lA5 PRO 105 HD3 0.03 0.15 0.02 -0.04 3.65 3.80 1x5lA5 SER 106 H 0.01 0.00 -0.46 -0.55 8.46 7.48 1x5lA5 SER 106 HA 0.01 0.08 0.40 -0.75 4.49 4.22 1x5lA5 SER 106 HB2 0.01 0.02 -0.02 -0.04 3.95 3.92 1x5lA5 SER 106 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 1x5lA5 GLY 107 H 0.01 0.19 -0.21 -0.55 8.43 7.88 1x5lA5 GLY 107 HA2 0.01 0.06 0.19 -0.51 4.01 3.75 1x5lA5 GLY 107 HA3 0.01 0.14 0.54 -0.51 4.01 4.19 1x5lA5 PRO 108 HA 0.01 0.07 0.42 -0.51 4.44 4.42 1x5lA5 PRO 108 HB2 0.00 0.01 0.16 -0.04 2.28 2.41 1x5lA5 PRO 108 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1x5lA5 PRO 108 HG2 0.00 0.03 0.13 -0.04 2.03 2.16 1x5lA5 PRO 108 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 1x5lA5 PRO 108 HD2 0.01 0.14 0.16 -0.04 3.68 3.95 1x5lA5 PRO 108 HD3 0.01 0.12 0.14 -0.04 3.65 3.87 1x5lA5 SER 109 H 0.01 0.41 0.29 -0.55 8.46 8.63 1x5lA5 SER 109 HA 0.01 0.10 0.88 -0.75 4.49 4.71 1x5lA5 SER 109 HB2 0.01 -0.06 -0.06 -0.04 3.95 3.79 1x5lA5 SER 109 HB3 0.01 0.03 -0.29 -0.04 3.93 3.64 1x5lA5 SER 110 H 0.01 0.13 0.09 -0.55 8.46 8.14 1x5lA5 SER 110 HA 0.01 0.15 0.52 -0.75 4.49 4.41 1x5lA5 SER 110 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 1x5lA5 SER 110 HB3 0.01 0.04 0.09 -0.04 3.93 4.02 1x5lA5 GLY 111 H 0.01 0.01 -0.04 -0.55 8.43 7.86 1x5lA5 GLY 111 HA2 0.01 0.09 0.07 -0.51 4.01 3.67 1x5lA5 GLY 111 HA3 0.01 0.19 0.40 -0.51 4.01 4.10