============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 12 1.000 12.731 27.938 13.315 -99.200 -91.000 PHE 23 1.000 16.373 23.891 -2.568 -99.200 -91.000 PHE 29 1.000 11.919 22.197 -3.039 -99.200 -91.000 TRP 32 1.040 6.387 18.596 -5.110 -99.200 -91.000 TRP6 32 1.020 5.178 16.726 -5.935 -99.200 -91.000 PHE 47 1.000 11.530 25.632 0.649 -99.200 -91.000 TYR 55 0.840 11.921 18.763 7.677 -99.200 -91.000 TRP 77 1.040 20.139 16.592 8.230 -99.200 -91.000 TRP6 77 1.020 21.259 14.699 7.397 -99.200 -91.000 PHE 88 1.000 1.289 22.003 -1.921 -99.200 -91.000 PHE 95 1.000 9.354 5.561 -5.862 -99.200 -91.000 HIS 96 0.900 11.904 8.321 2.267 -99.200 -91.000 PHE 99 1.000 14.497 -2.926 5.716 -99.200 -91.000 HIS 101 0.900 14.530 5.963 6.022 -99.200 -91.000 TRP 102 1.040 19.528 9.737 11.433 -99.200 -91.000 TRP6 102 1.020 19.198 11.735 12.621 -99.200 -91.000 TYR 103 0.840 13.781 12.689 2.980 -99.200 -91.000 TYR 105 0.840 12.250 18.740 2.285 -99.200 -91.000 HIS 125 0.900 26.409 19.389 12.972 -99.200 -91.000 TYR 136 0.840 15.283 7.639 0.299 -99.200 -91.000 TYR 148 0.840 24.496 13.916 -1.664 -99.200 -91.000 PHE 153 1.000 24.346 9.277 1.893 -99.200 -91.000 TYR 158 0.840 19.091 7.389 -12.093 -99.200 -91.000 TRP 171 1.040 20.528 1.964 2.923 -99.200 -91.000 TRP6 171 1.020 18.598 2.651 4.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qecA1 SER 2 HA -0.00 0.01 0.21 -0.75 4.49 3.95 2qecA1 SER 2 HB2 0.01 0.01 0.02 -0.04 3.95 3.94 2qecA1 SER 2 HB3 0.00 -0.05 0.06 -0.04 3.93 3.90 2qecA1 PRO 3 HA -0.01 0.10 0.44 -0.51 4.44 4.47 2qecA1 PRO 3 HB2 -0.01 -0.06 -0.17 -0.04 2.28 2.00 2qecA1 PRO 3 HB3 -0.01 -0.04 -0.14 -0.04 2.02 1.79 2qecA1 PRO 3 HG2 0.00 0.03 -0.11 -0.04 2.03 1.91 2qecA1 PRO 3 HG3 -0.01 -0.11 -0.17 -0.04 2.03 1.70 2qecA1 PRO 3 HD2 -0.00 0.14 0.03 -0.04 3.68 3.81 2qecA1 PRO 3 HD3 -0.01 0.13 0.05 -0.04 3.65 3.79 2qecA1 THR 4 H -0.01 0.29 0.30 -0.55 8.28 8.30 2qecA1 THR 4 HA -0.01 0.00 0.75 -0.75 4.39 4.38 2qecA1 THR 4 HB -0.01 0.00 0.14 -0.04 4.32 4.41 2qecA1 THR 4 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.11 2qecA1 VAL 5 H -0.04 0.25 0.18 -0.55 8.24 8.08 2qecA1 VAL 5 HA -0.12 0.38 1.05 -0.75 4.13 4.69 2qecA1 VAL 5 HB -0.18 0.03 0.04 -0.04 2.12 1.97 2qecA1 VAL 5 HG13 -0.39 0.00 -0.24 -0.04 0.97 0.31 2qecA1 VAL 5 HG23 -0.01 0.00 -0.48 -0.04 0.95 0.42 2qecA1 LEU 6 H -0.14 0.55 0.35 -0.55 8.37 8.58 2qecA1 LEU 6 HA -0.16 0.17 0.70 -0.75 4.35 4.30 2qecA1 LEU 6 HB2 -0.03 -0.05 -0.02 -0.04 1.64 1.50 2qecA1 LEU 6 HB3 -0.02 0.10 0.13 -0.04 1.64 1.81 2qecA1 LEU 6 HG -0.05 -0.10 -0.55 -0.04 1.64 0.91 2qecA1 LEU 6 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2qecA1 LEU 6 HD23 0.00 0.03 0.07 -0.04 0.89 0.95 2qecA1 PRO 7 HA 0.06 0.23 0.83 -0.51 4.44 5.05 2qecA1 PRO 7 HB2 0.06 0.02 0.07 -0.04 2.28 2.38 2qecA1 PRO 7 HB3 0.09 0.07 0.19 -0.04 2.02 2.33 2qecA1 PRO 7 HG2 0.06 0.04 0.10 -0.04 2.03 2.20 2qecA1 PRO 7 HG3 0.10 0.06 0.08 -0.04 2.03 2.23 2qecA1 PRO 7 HD2 0.03 0.08 0.22 -0.04 3.68 3.96 2qecA1 PRO 7 HD3 0.04 0.13 0.21 -0.04 3.65 3.99 2qecA1 ALA 8 H 0.11 0.54 0.30 -0.55 8.40 8.80 2qecA1 ALA 8 HA 0.08 0.01 0.55 -0.75 4.34 4.22 2qecA1 ALA 8 HB3 0.23 -0.01 -0.04 -0.04 1.41 1.56 2qecA1 THR 9 H 0.03 0.07 0.17 -0.55 8.28 8.00 2qecA1 THR 9 HA -0.03 0.32 0.85 -0.75 4.39 4.77 2qecA1 THR 9 HB -0.07 -0.02 0.17 -0.04 4.32 4.36 2qecA1 THR 9 HG23 -0.00 0.06 -0.08 -0.04 1.22 1.15 2qecA1 GLN 10 H -0.24 0.24 0.15 -0.55 8.47 8.06 2qecA1 GLN 10 HA -1.79 0.12 0.35 -0.75 4.36 2.29 2qecA1 GLN 10 HB2 -0.27 0.07 0.16 -0.04 2.15 2.07 2qecA1 GLN 10 HB3 -0.24 0.00 0.07 -0.04 2.02 1.80 2qecA1 GLN 10 HG2 -0.24 -0.01 -0.01 -0.04 2.40 2.11 2qecA1 GLN 10 HG3 -0.69 0.01 0.09 -0.04 2.39 1.75 2qecA1 GLN 10 HE21 0.06 0.05 0.01 -0.04 6.97 7.04 2qecA1 GLN 10 HE22 0.13 0.01 0.01 -0.04 7.69 7.79 2qecA1 ALA 11 H -0.18 0.09 -0.18 -0.55 8.40 7.58 2qecA1 ALA 11 HA -0.09 0.09 0.34 -0.75 4.34 3.93 2qecA1 ALA 11 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 2qecA1 ASP 12 H -0.12 0.34 -0.52 -0.55 8.40 7.55 2qecA1 ASP 12 HA 0.03 0.08 0.57 -0.75 4.63 4.56 2qecA1 ASP 12 HB2 0.12 0.20 0.06 -0.04 2.71 3.05 2qecA1 ASP 12 HB3 0.08 -0.07 0.09 -0.04 2.70 2.77 2qecA1 PHE 13 H 0.02 0.58 -0.19 -0.55 8.34 8.18 2qecA1 PHE 13 HA 0.03 -0.02 0.26 -0.75 4.62 4.14 2qecA1 PHE 13 HB2 0.03 0.13 0.14 -0.04 3.15 3.41 2qecA1 PHE 13 HB3 0.04 -0.04 -0.00 -0.04 3.06 3.02 2qecA1 PHE 13 HD2 0.04 -0.06 -0.09 -0.04 7.28 7.12 2qecA1 PHE 13 HE2 0.05 0.02 -0.16 -0.04 7.38 7.25 2qecA1 PHE 13 HZ 0.06 0.08 -0.12 -0.04 7.32 7.30 2qecA1 PRO 14 HA 0.08 0.06 0.52 -0.51 4.44 4.59 2qecA1 PRO 14 HB2 0.04 0.02 0.03 -0.04 2.28 2.33 2qecA1 PRO 14 HB3 0.04 0.03 0.06 -0.04 2.02 2.12 2qecA1 PRO 14 HG2 0.04 0.08 0.05 -0.04 2.03 2.16 2qecA1 PRO 14 HG3 0.07 0.04 0.05 -0.04 2.03 2.15 2qecA1 PRO 14 HD2 0.07 0.26 -0.12 -0.04 3.68 3.84 2qecA1 PRO 14 HD3 0.13 0.14 0.08 -0.04 3.65 3.95 2qecA1 LYS 15 H 0.06 0.27 -0.23 -0.55 8.42 7.96 2qecA1 LYS 15 HA 0.01 0.04 0.41 -0.75 4.32 4.03 2qecA1 LYS 15 HB2 0.02 0.02 0.10 -0.04 1.87 1.96 2qecA1 LYS 15 HB3 0.03 0.12 0.12 -0.04 1.79 2.01 2qecA1 LYS 15 HG2 0.00 -0.07 0.04 -0.04 1.46 1.39 2qecA1 LYS 15 HG3 -0.00 -0.02 -0.17 -0.04 1.46 1.22 2qecA1 LYS 15 HD2 -0.00 -0.02 0.07 -0.04 1.69 1.69 2qecA1 LYS 15 HD3 -0.00 0.01 0.04 -0.04 1.68 1.69 2qecA1 LYS 15 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.88 2qecA1 LYS 15 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 2qecA1 ILE 16 H 0.07 0.54 -0.11 -0.55 8.25 8.20 2qecA1 ILE 16 HA -0.02 -0.03 0.39 -0.75 4.18 3.76 2qecA1 ILE 16 HB 0.08 0.17 0.16 -0.04 1.89 2.26 2qecA1 ILE 16 HG12 0.03 -0.05 -0.02 -0.04 1.49 1.41 2qecA1 ILE 16 HG13 0.08 0.04 0.01 -0.04 1.21 1.30 2qecA1 ILE 16 HG23 -0.06 -0.02 -0.16 -0.04 0.93 0.66 2qecA1 ILE 16 HD13 0.20 -0.02 -0.18 -0.04 0.88 0.84 2qecA1 VAL 17 H 0.02 0.61 -0.16 -0.55 8.24 8.16 2qecA1 VAL 17 HA -0.07 -0.01 0.34 -0.75 4.13 3.63 2qecA1 VAL 17 HB 0.04 0.13 0.14 -0.04 2.12 2.39 2qecA1 VAL 17 HG13 0.09 -0.01 -0.10 -0.04 0.97 0.91 2qecA1 VAL 17 HG23 0.05 0.03 -0.08 -0.04 0.95 0.91 2qecA1 ASP 18 H 0.00 0.55 -0.10 -0.55 8.40 8.30 2qecA1 ASP 18 HA -0.00 0.01 0.43 -0.75 4.63 4.31 2qecA1 ASP 18 HB2 -0.01 0.13 0.17 -0.04 2.71 2.95 2qecA1 ASP 18 HB3 -0.02 -0.07 -0.03 -0.04 2.70 2.54 2qecA1 VAL 19 H -0.06 0.62 -0.28 -0.55 8.24 7.98 2qecA1 VAL 19 HA -0.10 -0.03 0.45 -0.75 4.13 3.70 2qecA1 VAL 19 HB -0.09 0.16 0.05 -0.04 2.12 2.19 2qecA1 VAL 19 HG13 -0.12 -0.05 -0.40 -0.04 0.97 0.36 2qecA1 VAL 19 HG23 -0.05 0.02 -0.11 -0.04 0.95 0.77 2qecA1 LEU 20 H -0.21 0.62 -0.06 -0.55 8.37 8.18 2qecA1 LEU 20 HA -0.37 -0.02 0.43 -0.75 4.35 3.63 2qecA1 LEU 20 HB2 -0.57 0.11 0.12 -0.04 1.64 1.26 2qecA1 LEU 20 HB3 -1.71 -0.01 -0.07 -0.04 1.64 -0.19 2qecA1 LEU 20 HG -0.29 0.06 -0.02 -0.04 1.64 1.35 2qecA1 LEU 20 HD13 -0.36 -0.01 -0.15 -0.04 0.93 0.36 2qecA1 LEU 20 HD23 -0.32 -0.02 -0.12 -0.04 0.89 0.39 2qecA1 VAL 21 H -0.09 0.64 -0.17 -0.55 8.24 8.07 2qecA1 VAL 21 HA 0.18 0.02 0.34 -0.75 4.13 3.91 2qecA1 VAL 21 HB 0.02 0.10 0.13 -0.04 2.12 2.32 2qecA1 VAL 21 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.85 2qecA1 VAL 21 HG23 0.16 0.03 -0.02 -0.04 0.95 1.08 2qecA1 GLU 22 H -0.08 0.54 -0.14 -0.55 8.60 8.38 2qecA1 GLU 22 HA -0.04 0.01 0.44 -0.75 4.29 3.95 2qecA1 GLU 22 HB2 -0.05 0.07 0.16 -0.04 2.09 2.23 2qecA1 GLU 22 HB3 -0.10 0.05 0.16 -0.04 1.99 2.06 2qecA1 GLU 22 HG2 -0.07 0.03 -0.05 -0.04 2.34 2.21 2qecA1 GLU 22 HG3 -0.04 0.01 0.08 -0.04 2.34 2.35 2qecA1 ALA 23 H -0.26 0.53 -0.24 -0.55 8.40 7.88 2qecA1 ALA 23 HA -0.28 0.00 0.38 -0.75 4.34 3.68 2qecA1 ALA 23 HB3 -0.79 0.01 0.12 -0.04 1.41 0.70 2qecA1 PHE 24 H -0.11 0.45 -0.27 -0.55 8.34 7.86 2qecA1 PHE 24 HA 0.05 0.10 0.69 -0.75 4.62 4.71 2qecA1 PHE 24 HB2 -0.10 0.15 0.05 -0.04 3.15 3.21 2qecA1 PHE 24 HB3 -0.11 -0.08 0.14 -0.04 3.06 2.96 2qecA1 PHE 24 HD2 -0.14 0.01 -0.02 -0.04 7.28 7.08 2qecA1 PHE 24 HE2 -0.09 -0.04 -0.06 -0.04 7.38 7.15 2qecA1 PHE 24 HZ -0.05 0.07 -0.07 -0.04 7.32 7.23 2qecA1 ALA 25 H 0.04 0.41 -0.17 -0.55 8.40 8.13 2qecA1 ALA 25 HA 0.09 -0.00 0.34 -0.75 4.34 4.01 2qecA1 ALA 25 HB3 0.03 0.03 0.09 -0.04 1.41 1.53 2qecA1 ASN 26 H 0.08 0.13 -0.34 -0.55 8.53 7.86 2qecA1 ASN 26 HA 0.07 0.24 0.94 -0.75 4.76 5.25 2qecA1 ASN 26 HB2 0.04 0.01 0.05 -0.04 2.88 2.94 2qecA1 ASN 26 HB3 0.04 -0.01 0.19 -0.04 2.79 2.97 2qecA1 ASN 26 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.93 2qecA1 ASN 26 HD22 0.03 0.03 0.05 -0.04 7.74 7.81 2qecA1 ASP 27 H 0.20 0.46 -0.19 -0.55 8.40 8.32 2qecA1 ASP 27 HA 0.13 0.18 0.65 -0.75 4.63 4.84 2qecA1 ASP 27 HB2 0.39 0.07 0.17 -0.04 2.71 3.30 2qecA1 ASP 27 HB3 0.47 0.01 0.24 -0.04 2.70 3.37 2qecA1 PRO 28 HA -0.01 0.07 0.32 -0.51 4.44 4.31 2qecA1 PRO 28 HB2 -0.04 0.03 0.00 -0.04 2.28 2.23 2qecA1 PRO 28 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 2qecA1 PRO 28 HG2 0.00 0.01 0.15 -0.04 2.03 2.15 2qecA1 PRO 28 HG3 0.00 0.09 0.15 -0.04 2.03 2.24 2qecA1 PRO 28 HD2 0.06 0.05 0.28 -0.04 3.68 4.02 2qecA1 PRO 28 HD3 0.05 0.40 0.42 -0.04 3.65 4.48 2qecA1 THR 29 H 0.01 0.07 -0.30 -0.55 8.28 7.50 2qecA1 THR 29 HA -0.21 0.11 0.46 -0.75 4.39 4.00 2qecA1 THR 29 HB -0.07 -0.07 0.05 -0.04 4.32 4.19 2qecA1 THR 29 HG23 -0.47 0.02 -0.08 -0.04 1.22 0.64 2qecA1 PHE 30 H 0.18 0.39 -0.12 -0.55 8.34 8.23 2qecA1 PHE 30 HA 0.15 0.17 0.79 -0.75 4.62 4.97 2qecA1 PHE 30 HB2 0.09 0.12 0.16 -0.04 3.15 3.47 2qecA1 PHE 30 HB3 0.06 -0.02 -0.01 -0.04 3.06 3.04 2qecA1 PHE 30 HD2 -0.04 -0.02 -0.00 -0.04 7.28 7.18 2qecA1 PHE 30 HE2 -0.61 -0.02 -0.06 -0.04 7.38 6.66 2qecA1 PHE 30 HZ -0.45 0.00 -0.08 -0.04 7.32 6.75 2qecA1 LEU 31 H 0.13 0.46 0.05 -0.55 8.37 8.47 2qecA1 LEU 31 HA 0.09 0.03 0.33 -0.75 4.35 4.05 2qecA1 LEU 31 HB2 0.01 -0.05 -0.05 -0.04 1.64 1.50 2qecA1 LEU 31 HB3 0.02 0.02 -0.05 -0.04 1.64 1.59 2qecA1 LEU 31 HG 0.10 0.05 -0.31 -0.04 1.64 1.44 2qecA1 LEU 31 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.74 2qecA1 LEU 31 HD23 0.07 0.04 0.01 -0.04 0.89 0.96 2qecA1 ARG 32 H -0.17 0.36 -0.37 -0.55 8.46 7.72 2qecA1 ARG 32 HA -0.15 0.02 0.39 -0.75 4.34 3.84 2qecA1 ARG 32 HB2 -0.55 -0.03 -0.02 -0.04 1.90 1.26 2qecA1 ARG 32 HB3 -0.34 -0.03 0.05 -0.04 1.80 1.44 2qecA1 ARG 32 HG2 -0.63 0.11 -0.19 -0.04 1.67 0.92 2qecA1 ARG 32 HG3 -1.79 0.00 -0.22 -0.04 1.67 -0.38 2qecA1 ARG 32 HD2 -1.19 -0.05 -0.04 -0.04 3.22 1.91 2qecA1 ARG 32 HD3 -0.51 -0.10 -0.00 -0.04 3.22 2.57 2qecA1 TRP 33 H -0.09 0.32 -0.27 -0.55 7.97 7.39 2qecA1 TRP 33 HA 0.08 0.12 0.70 -0.75 4.62 4.77 2qecA1 TRP 33 HB2 0.21 0.03 0.04 -0.04 3.23 3.47 2qecA1 TRP 33 HB3 0.31 -0.05 0.01 -0.04 3.23 3.46 2qecA1 TRP 33 HD1 -0.03 -0.05 0.08 -0.04 7.22 7.17 2qecA1 TRP 33 HE1 -0.09 -0.03 0.02 -0.04 10.20 10.05 2qecA1 TRP 33 HE3 -0.03 0.08 0.02 -0.04 7.59 7.62 2qecA1 TRP 33 HZ2 -0.01 -0.03 -0.01 -0.04 7.44 7.36 2qecA1 TRP 33 HZ3 -0.04 -0.01 -0.03 -0.04 7.13 7.02 2qecA1 TRP 33 HH2 -0.01 -0.03 -0.02 -0.04 7.19 7.09 2qecA1 ILE 34 H 0.22 0.21 -0.17 -0.55 8.25 7.97 2qecA1 ILE 34 HA 0.19 0.23 0.65 -0.75 4.18 4.51 2qecA1 ILE 34 HB 0.12 -0.04 0.04 -0.04 1.89 1.96 2qecA1 ILE 34 HG12 -0.06 0.03 -0.18 -0.04 1.49 1.24 2qecA1 ILE 34 HG13 0.25 -0.02 -0.30 -0.04 1.21 1.10 2qecA1 ILE 34 HG23 0.01 0.01 -0.14 -0.04 0.93 0.78 2qecA1 ILE 34 HD13 0.07 -0.04 -0.13 -0.04 0.88 0.74 2qecA1 PRO 35 HA 0.07 -0.01 0.56 -0.51 4.44 4.54 2qecA1 PRO 35 HB2 0.05 -0.03 0.00 -0.04 2.28 2.26 2qecA1 PRO 35 HB3 0.06 -0.02 0.05 -0.04 2.02 2.07 2qecA1 PRO 35 HG2 0.10 0.03 -0.01 -0.04 2.03 2.10 2qecA1 PRO 35 HG3 0.13 0.05 0.09 -0.04 2.03 2.26 2qecA1 PRO 35 HD2 0.08 0.22 0.34 -0.04 3.68 4.27 2qecA1 PRO 35 HD3 0.26 0.36 0.32 -0.04 3.65 4.54 2qecA1 GLN 36 H 0.04 0.11 0.19 -0.55 8.47 8.27 2qecA1 GLN 36 HA 0.03 0.05 0.56 -0.75 4.36 4.25 2qecA1 GLN 36 HB2 0.02 -0.01 0.07 -0.04 2.15 2.20 2qecA1 GLN 36 HB3 0.02 -0.12 0.09 -0.04 2.02 1.96 2qecA1 GLN 36 HG2 0.04 0.35 -0.03 -0.04 2.40 2.71 2qecA1 GLN 36 HG3 0.02 -0.07 -0.01 -0.04 2.39 2.30 2qecA1 GLN 36 HE21 0.05 -0.19 -0.10 -0.04 6.97 6.69 2qecA1 GLN 36 HE22 0.06 0.59 -0.19 -0.04 7.69 8.10 2qecA1 PRO 37 HA 0.02 0.04 0.39 -0.51 4.44 4.38 2qecA1 PRO 37 HB2 0.01 -0.02 -0.04 -0.04 2.28 2.19 2qecA1 PRO 37 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2qecA1 PRO 37 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 2qecA1 PRO 37 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 2qecA1 PRO 37 HD2 0.01 0.14 0.47 -0.04 3.68 4.27 2qecA1 PRO 37 HD3 0.01 0.07 0.06 -0.04 3.65 3.75 2qecA1 ASP 38 H 0.02 0.10 0.03 -0.55 8.40 8.00 2qecA1 ASP 38 HA 0.01 0.29 0.83 -0.75 4.63 5.01 2qecA1 ASP 38 HB2 0.02 0.31 -0.08 -0.04 2.71 2.92 2qecA1 ASP 38 HB3 0.02 -0.04 0.20 -0.04 2.70 2.84 2qecA1 PRO 39 HA 0.01 -0.02 0.42 -0.51 4.44 4.35 2qecA1 PRO 39 HB2 0.01 0.03 0.10 -0.04 2.28 2.38 2qecA1 PRO 39 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 2qecA1 PRO 39 HG2 0.01 0.09 0.04 -0.04 2.03 2.12 2qecA1 PRO 39 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 2qecA1 PRO 39 HD2 0.01 0.17 0.09 -0.04 3.68 3.91 2qecA1 PRO 39 HD3 0.01 0.18 -0.39 -0.04 3.65 3.41 2qecA1 GLY 40 H 0.01 0.14 0.25 -0.55 8.43 8.29 2qecA1 GLY 40 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 2qecA1 GLY 40 HA3 0.01 0.09 0.43 -0.51 4.01 4.03 2qecA1 SER 41 H 0.02 0.48 -0.06 -0.55 8.46 8.36 2qecA1 SER 41 HA 0.02 0.08 0.31 -0.75 4.49 4.15 2qecA1 SER 41 HB2 0.03 0.14 -0.00 -0.04 3.95 4.08 2qecA1 SER 41 HB3 0.05 -0.09 0.21 -0.04 3.93 4.05 2qecA1 ALA 42 H 0.01 0.33 -0.39 -0.55 8.40 7.80 2qecA1 ALA 42 HA 0.01 0.07 0.19 -0.75 4.34 3.86 2qecA1 ALA 42 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 2qecA1 LYS 43 H -0.01 0.11 -0.11 -0.55 8.42 7.85 2qecA1 LYS 43 HA -0.06 0.11 0.54 -0.75 4.32 4.15 2qecA1 LYS 43 HB2 -0.04 -0.02 0.09 -0.04 1.87 1.86 2qecA1 LYS 43 HB3 -0.11 0.15 0.12 -0.04 1.79 1.91 2qecA1 LYS 43 HG2 -0.05 0.08 0.08 -0.04 1.46 1.52 2qecA1 LYS 43 HG3 -0.02 -0.16 0.04 -0.04 1.46 1.27 2qecA1 LYS 43 HD2 -0.04 0.24 0.08 -0.04 1.69 1.93 2qecA1 LYS 43 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 2qecA1 LYS 43 HE2 -0.00 -0.22 0.10 -0.04 2.99 2.82 2qecA1 LYS 43 HE3 0.00 0.05 0.03 -0.04 2.99 3.03 2qecA1 LEU 44 H -0.02 0.06 -0.27 -0.55 8.37 7.59 2qecA1 LEU 44 HA -0.15 0.09 0.35 -0.75 4.35 3.89 2qecA1 LEU 44 HB2 -0.00 0.04 0.03 -0.04 1.64 1.67 2qecA1 LEU 44 HB3 0.01 0.10 0.07 -0.04 1.64 1.79 2qecA1 LEU 44 HG 0.01 -0.05 -0.31 -0.04 1.64 1.25 2qecA1 LEU 44 HD13 -0.37 -0.00 -0.06 -0.04 0.93 0.46 2qecA1 LEU 44 HD23 0.12 0.01 -0.15 -0.04 0.89 0.82 2qecA1 ARG 45 H 0.02 0.67 -0.09 -0.55 8.46 8.51 2qecA1 ARG 45 HA 0.16 -0.02 0.50 -0.75 4.34 4.23 2qecA1 ARG 45 HB2 0.06 0.08 0.09 -0.04 1.90 2.09 2qecA1 ARG 45 HB3 0.03 0.15 0.12 -0.04 1.80 2.05 2qecA1 ARG 45 HG2 0.05 -0.02 -0.26 -0.04 1.67 1.40 2qecA1 ARG 45 HG3 0.08 -0.08 -0.02 -0.04 1.67 1.61 2qecA1 ARG 45 HD2 0.03 0.03 -0.04 -0.04 3.22 3.21 2qecA1 ARG 45 HD3 0.04 -0.05 -0.05 -0.04 3.22 3.11 2qecA1 ALA 46 H -0.02 0.53 -0.21 -0.55 8.40 8.15 2qecA1 ALA 46 HA 0.01 -0.04 0.37 -0.75 4.34 3.93 2qecA1 ALA 46 HB3 -0.04 0.05 0.10 -0.04 1.41 1.48 2qecA1 LEU 47 H -0.11 0.50 -0.27 -0.55 8.37 7.94 2qecA1 LEU 47 HA -0.07 -0.01 0.34 -0.75 4.35 3.85 2qecA1 LEU 47 HB2 -0.20 0.07 0.06 -0.04 1.64 1.52 2qecA1 LEU 47 HB3 -0.31 0.15 0.16 -0.04 1.64 1.61 2qecA1 LEU 47 HG -0.09 -0.06 -0.33 -0.04 1.64 1.12 2qecA1 LEU 47 HD13 0.11 -0.02 -0.02 -0.04 0.93 0.96 2qecA1 LEU 47 HD23 0.10 0.02 -0.07 -0.04 0.89 0.89 2qecA1 PHE 48 H -0.12 0.60 -0.04 -0.55 8.34 8.23 2qecA1 PHE 48 HA 0.09 -0.01 0.48 -0.75 4.62 4.42 2qecA1 PHE 48 HB2 0.00 0.14 0.14 -0.04 3.15 3.39 2qecA1 PHE 48 HB3 0.01 -0.09 -0.02 -0.04 3.06 2.92 2qecA1 PHE 48 HD2 0.04 -0.03 -0.10 -0.04 7.28 7.15 2qecA1 PHE 48 HE2 -0.15 0.02 -0.19 -0.04 7.38 7.02 2qecA1 PHE 48 HZ -1.41 0.01 -0.09 -0.04 7.32 5.79 2qecA1 GLU 49 H 0.13 0.66 -0.15 -0.55 8.60 8.69 2qecA1 GLU 49 HA 0.07 -0.03 0.44 -0.75 4.29 4.02 2qecA1 GLU 49 HB2 0.05 0.15 0.13 -0.04 2.09 2.38 2qecA1 GLU 49 HB3 0.06 -0.06 -0.00 -0.04 1.99 1.95 2qecA1 GLU 49 HG2 0.07 -0.09 0.00 -0.04 2.34 2.29 2qecA1 GLU 49 HG3 0.09 0.16 0.04 -0.04 2.34 2.59 2qecA1 LEU 50 H 0.06 0.56 -0.20 -0.55 8.37 8.24 2qecA1 LEU 50 HA 0.04 -0.00 0.45 -0.75 4.35 4.08 2qecA1 LEU 50 HB2 0.02 0.03 0.09 -0.04 1.64 1.74 2qecA1 LEU 50 HB3 0.04 0.20 0.16 -0.04 1.64 2.00 2qecA1 LEU 50 HG 0.03 -0.02 -0.23 -0.04 1.64 1.38 2qecA1 LEU 50 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 2qecA1 LEU 50 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.81 2qecA1 GLN 51 H 0.12 0.65 -0.00 -0.55 8.47 8.69 2qecA1 GLN 51 HA 0.09 0.04 0.45 -0.75 4.36 4.19 2qecA1 GLN 51 HB2 0.29 0.08 0.16 -0.04 2.15 2.64 2qecA1 GLN 51 HB3 0.39 -0.06 -0.03 -0.04 2.02 2.28 2qecA1 GLN 51 HG2 0.09 -0.02 -0.00 -0.04 2.40 2.43 2qecA1 GLN 51 HG3 0.12 0.05 0.01 -0.04 2.39 2.52 2qecA1 GLN 51 HE21 0.30 0.03 -0.07 -0.04 6.97 7.18 2qecA1 GLN 51 HE22 0.04 -0.00 -0.05 -0.04 7.69 7.63 2qecA1 ILE 52 H 0.12 0.65 -0.13 -0.55 8.25 8.34 2qecA1 ILE 52 HA 0.11 -0.07 0.45 -0.75 4.18 3.92 2qecA1 ILE 52 HB -0.08 0.17 0.14 -0.04 1.89 2.08 2qecA1 ILE 52 HG12 -0.11 -0.06 -0.03 -0.04 1.49 1.25 2qecA1 ILE 52 HG13 0.05 0.04 0.02 -0.04 1.21 1.28 2qecA1 ILE 52 HG23 -0.76 -0.02 -0.17 -0.04 0.93 -0.05 2qecA1 ILE 52 HD13 -0.11 -0.01 -0.12 -0.04 0.88 0.60 2qecA1 GLU 53 H 0.02 0.47 -0.20 -0.55 8.60 8.34 2qecA1 GLU 53 HA 0.06 0.00 0.30 -0.75 4.29 3.90 2qecA1 GLU 53 HB2 0.06 0.03 0.14 -0.04 2.09 2.28 2qecA1 GLU 53 HB3 0.05 0.06 0.20 -0.04 1.99 2.26 2qecA1 GLU 53 HG2 0.06 0.02 -0.15 -0.04 2.34 2.22 2qecA1 GLU 53 HG3 0.09 -0.05 0.02 -0.04 2.34 2.37 2qecA1 LYS 54 H 0.03 0.51 -0.12 -0.55 8.42 8.29 2qecA1 LYS 54 HA 0.01 0.16 0.64 -0.75 4.32 4.37 2qecA1 LYS 54 HB2 0.00 0.14 0.06 -0.04 1.87 2.04 2qecA1 LYS 54 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.79 2qecA1 LYS 54 HG2 0.03 -0.08 -0.09 -0.04 1.46 1.28 2qecA1 LYS 54 HG3 0.02 -0.05 0.01 -0.04 1.46 1.39 2qecA1 LYS 54 HD2 0.01 0.00 0.01 -0.04 1.69 1.66 2qecA1 LYS 54 HD3 0.02 0.06 -0.07 -0.04 1.68 1.65 2qecA1 LYS 54 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.92 2qecA1 LYS 54 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 2qecA1 GLN 55 H -0.01 0.26 -0.11 -0.55 8.47 8.07 2qecA1 GLN 55 HA -0.14 0.22 1.03 -0.75 4.36 4.72 2qecA1 GLN 55 HB2 -0.16 -0.04 -0.04 -0.04 2.15 1.87 2qecA1 GLN 55 HB3 -0.31 0.10 0.20 -0.04 2.02 1.97 2qecA1 GLN 55 HG2 -0.86 -0.01 -0.20 -0.04 2.40 1.29 2qecA1 GLN 55 HG3 -0.30 0.03 0.03 -0.04 2.39 2.11 2qecA1 GLN 55 HE21 -0.15 0.01 -0.05 -0.04 6.97 6.73 2qecA1 GLN 55 HE22 -0.30 0.02 -0.06 -0.04 7.69 7.31 2qecA1 TYR 56 H 0.06 0.45 0.24 -0.55 8.29 8.49 2qecA1 TYR 56 HA 0.07 0.13 0.34 -0.75 4.56 4.35 2qecA1 TYR 56 HB2 0.02 -0.03 0.05 -0.04 3.06 3.06 2qecA1 TYR 56 HB3 0.08 0.00 -0.09 -0.04 2.98 2.94 2qecA1 TYR 56 HD2 0.11 0.08 -0.14 -0.04 7.15 7.16 2qecA1 TYR 56 HE2 -0.03 -0.00 -0.30 -0.04 6.85 6.47 2qecA1 ALA 57 H 0.07 0.52 0.05 -0.55 8.40 8.50 2qecA1 ALA 57 HA 0.17 0.01 0.35 -0.75 4.34 4.11 2qecA1 ALA 57 HB3 0.13 -0.00 0.05 -0.04 1.41 1.54 2qecA1 VAL 58 H 0.04 -0.02 -0.54 -0.55 8.24 7.18 2qecA1 VAL 58 HA 0.05 0.04 0.30 -0.75 4.13 3.77 2qecA1 VAL 58 HB -0.01 0.02 -0.09 -0.04 2.12 1.99 2qecA1 VAL 58 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.83 2qecA1 VAL 58 HG23 0.03 0.00 -0.04 -0.04 0.95 0.90 2qecA1 ALA 59 H -0.02 0.47 0.01 -0.55 8.40 8.31 2qecA1 ALA 59 HA -0.00 0.18 0.65 -0.75 4.34 4.42 2qecA1 ALA 59 HB3 -0.06 -0.01 0.09 -0.04 1.41 1.40 2qecA1 GLY 60 H 0.08 0.23 -0.24 -0.55 8.43 7.95 2qecA1 GLY 60 HA2 0.12 0.07 1.00 -0.51 4.01 4.69 2qecA1 GLY 60 HA3 0.23 -0.03 0.49 -0.51 4.01 4.19 2qecA1 ASN 61 H 0.44 0.59 0.36 -0.55 8.53 9.38 2qecA1 ASN 61 HA 0.23 0.17 0.66 -0.75 4.76 5.07 2qecA1 ASN 61 HB2 0.39 -0.05 0.04 -0.04 2.88 3.22 2qecA1 ASN 61 HB3 0.20 -0.05 -0.13 -0.04 2.79 2.76 2qecA1 ASN 61 HD21 0.16 0.01 -0.01 -0.04 7.03 7.15 2qecA1 ASN 61 HD22 0.14 -0.07 0.02 -0.04 7.74 7.79 2qecA1 ILE 62 H 0.20 0.27 0.12 -0.55 8.25 8.28 2qecA1 ILE 62 HA 0.18 0.32 1.07 -0.75 4.18 5.00 2qecA1 ILE 62 HB 0.17 -0.03 0.14 -0.04 1.89 2.12 2qecA1 ILE 62 HG12 0.09 -0.00 -0.14 -0.04 1.49 1.40 2qecA1 ILE 62 HG13 0.20 0.08 -0.43 -0.04 1.21 1.01 2qecA1 ILE 62 HG23 0.06 -0.02 -0.11 -0.04 0.93 0.82 2qecA1 ILE 62 HD13 -0.06 -0.02 -0.16 -0.04 0.88 0.60 2qecA1 ASP 63 H 0.21 0.60 0.32 -0.55 8.40 8.98 2qecA1 ASP 63 HA 0.05 0.25 0.89 -0.75 4.63 5.06 2qecA1 ASP 63 HB2 0.22 -0.09 0.07 -0.04 2.71 2.88 2qecA1 ASP 63 HB3 -0.00 0.02 -0.09 -0.04 2.70 2.59 2qecA1 VAL 64 H -0.01 0.82 0.32 -0.55 8.24 8.81 2qecA1 VAL 64 HA 0.01 0.21 1.14 -0.75 4.13 4.74 2qecA1 VAL 64 HB 0.00 -0.01 0.02 -0.04 2.12 2.09 2qecA1 VAL 64 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 2qecA1 VAL 64 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 2qecA1 ALA 65 H -0.01 0.47 0.25 -0.55 8.40 8.57 2qecA1 ALA 65 HA -0.03 0.45 0.79 -0.75 4.34 4.79 2qecA1 ALA 65 HB3 -0.01 -0.03 -0.10 -0.04 1.41 1.23 2qecA1 ARG 66 H -0.02 0.50 0.28 -0.55 8.46 8.68 2qecA1 ARG 66 HA -0.01 0.24 0.97 -0.75 4.34 4.79 2qecA1 ARG 66 HB2 -0.01 0.03 -0.00 -0.04 1.90 1.87 2qecA1 ARG 66 HB3 -0.01 -0.03 -0.22 -0.04 1.80 1.50 2qecA1 ARG 66 HG2 -0.01 -0.08 -0.44 -0.04 1.67 1.10 2qecA1 ARG 66 HG3 -0.01 -0.01 -0.39 -0.04 1.67 1.22 2qecA1 ARG 66 HD2 -0.01 0.02 -0.11 -0.04 3.22 3.07 2qecA1 ARG 66 HD3 -0.01 0.10 -0.14 -0.04 3.22 3.13 2qecA1 ASP 67 H -0.01 0.41 0.19 -0.55 8.40 8.44 2qecA1 ASP 67 HA -0.01 0.24 0.72 -0.75 4.63 4.83 2qecA1 ASP 67 HB2 -0.01 -0.01 0.18 -0.04 2.71 2.84 2qecA1 ASP 67 HB3 -0.01 0.07 0.06 -0.04 2.70 2.77 2qecA1 SER 68 H -0.01 0.20 0.15 -0.55 8.46 8.25 2qecA1 SER 68 HA -0.01 0.17 0.33 -0.75 4.49 4.24 2qecA1 SER 68 HB2 -0.00 0.06 0.10 -0.04 3.95 4.07 2qecA1 SER 68 HB3 -0.01 0.07 0.10 -0.04 3.93 4.05 2qecA1 GLU 69 H -0.01 -0.03 -0.26 -0.55 8.60 7.75 2qecA1 GLU 69 HA -0.01 0.23 0.70 -0.75 4.29 4.46 2qecA1 GLU 69 HB2 -0.01 -0.09 0.01 -0.04 2.09 1.95 2qecA1 GLU 69 HB3 -0.01 0.06 0.12 -0.04 1.99 2.11 2qecA1 GLU 69 HG2 -0.01 0.05 0.00 -0.04 2.34 2.34 2qecA1 GLU 69 HG3 -0.01 0.06 -0.11 -0.04 2.34 2.25 2qecA1 GLY 70 H -0.01 0.43 -0.44 -0.55 8.43 7.87 2qecA1 GLY 70 HA2 -0.01 0.10 0.21 -0.51 4.01 3.80 2qecA1 GLY 70 HA3 -0.01 0.14 0.41 -0.51 4.01 4.05 2qecA1 GLU 71 H -0.01 -0.05 -0.23 -0.55 8.60 7.76 2qecA1 GLU 71 HA -0.01 0.00 0.69 -0.75 4.29 4.22 2qecA1 GLU 71 HB2 -0.01 0.00 -0.07 -0.04 2.09 1.97 2qecA1 GLU 71 HB3 -0.01 0.08 -0.02 -0.04 1.99 2.00 2qecA1 GLU 71 HG2 -0.01 0.00 -0.23 -0.04 2.34 2.06 2qecA1 GLU 71 HG3 -0.01 0.00 -0.07 -0.04 2.34 2.22 2qecA1 ILE 72 H -0.01 0.17 0.15 -0.55 8.25 8.02 2qecA1 ILE 72 HA -0.01 0.25 0.65 -0.75 4.18 4.32 2qecA1 ILE 72 HB -0.00 -0.04 0.14 -0.04 1.89 1.94 2qecA1 ILE 72 HG12 0.00 0.06 -0.05 -0.04 1.49 1.47 2qecA1 ILE 72 HG13 0.00 -0.01 0.00 -0.04 1.21 1.16 2qecA1 ILE 72 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.82 2qecA1 ILE 72 HD13 0.02 -0.00 0.02 -0.04 0.88 0.88 2qecA1 VAL 73 H -0.02 0.71 0.46 -0.55 8.24 8.84 2qecA1 VAL 73 HA -0.03 0.15 0.86 -0.75 4.13 4.35 2qecA1 VAL 73 HB -0.03 -0.06 0.12 -0.04 2.12 2.11 2qecA1 VAL 73 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.75 2qecA1 VAL 73 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.72 2qecA1 GLY 74 H -0.03 0.34 0.31 -0.55 8.43 8.51 2qecA1 GLY 74 HA2 -0.06 0.21 0.62 -0.51 4.01 4.26 2qecA1 GLY 74 HA3 -0.03 0.01 0.41 -0.51 4.01 3.89 2qecA1 VAL 75 H -0.05 0.67 0.35 -0.55 8.24 8.66 2qecA1 VAL 75 HA 0.01 0.34 0.89 -0.75 4.13 4.61 2qecA1 VAL 75 HB -0.03 0.00 -0.10 -0.04 2.12 1.94 2qecA1 VAL 75 HG13 -0.11 -0.01 -0.10 -0.04 0.97 0.71 2qecA1 VAL 75 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.91 2qecA1 ALA 76 H 0.07 0.60 0.33 -0.55 8.40 8.85 2qecA1 ALA 76 HA -0.07 0.32 0.87 -0.75 4.34 4.70 2qecA1 ALA 76 HB3 0.13 0.00 0.01 -0.04 1.41 1.52 2qecA1 LEU 77 H -0.24 0.58 0.33 -0.55 8.37 8.50 2qecA1 LEU 77 HA 0.01 0.29 1.07 -0.75 4.35 4.96 2qecA1 LEU 77 HB2 -0.26 -0.11 0.18 -0.04 1.64 1.41 2qecA1 LEU 77 HB3 -1.08 0.06 0.03 -0.04 1.64 0.60 2qecA1 LEU 77 HG -0.16 -0.09 -0.22 -0.04 1.64 1.13 2qecA1 LEU 77 HD13 -0.11 -0.00 -0.10 -0.04 0.93 0.68 2qecA1 LEU 77 HD23 -0.12 0.03 -0.09 -0.04 0.89 0.66 2qecA1 TRP 78 H 0.46 0.69 0.42 -0.55 7.97 8.99 2qecA1 TRP 78 HA 0.22 0.29 1.08 -0.75 4.62 5.46 2qecA1 TRP 78 HB2 0.33 -0.03 0.12 -0.04 3.23 3.61 2qecA1 TRP 78 HB3 0.53 0.12 -0.04 -0.04 3.23 3.79 2qecA1 TRP 78 HD1 0.10 0.07 -0.33 -0.04 7.22 7.02 2qecA1 TRP 78 HE1 0.05 -0.05 -0.17 -0.04 10.20 9.99 2qecA1 TRP 78 HE3 0.39 0.07 -0.23 -0.04 7.59 7.78 2qecA1 TRP 78 HZ2 0.02 -0.01 -0.08 -0.04 7.44 7.33 2qecA1 TRP 78 HZ3 0.10 0.07 -0.20 -0.04 7.13 7.06 2qecA1 TRP 78 HH2 0.03 0.06 -0.17 -0.04 7.19 7.06 2qecA1 ASP 79 H 0.53 0.57 0.39 -0.55 8.40 9.34 2qecA1 ASP 79 HA 0.25 0.12 0.97 -0.75 4.63 5.21 2qecA1 ASP 79 HB2 0.43 -0.03 0.15 -0.04 2.71 3.21 2qecA1 ASP 79 HB3 0.12 0.15 0.05 -0.04 2.70 2.98 2qecA1 ARG 80 H -0.07 0.21 0.19 -0.55 8.46 8.24 2qecA1 ARG 80 HA -1.26 0.08 0.53 -0.75 4.34 2.94 2qecA1 ARG 80 HB2 -0.28 0.07 0.10 -0.04 1.90 1.76 2qecA1 ARG 80 HB3 -0.66 0.03 0.10 -0.04 1.80 1.23 2qecA1 ARG 80 HG2 -0.45 -0.03 -0.10 -0.04 1.67 1.05 2qecA1 ARG 80 HG3 -0.05 -0.14 -0.01 -0.04 1.67 1.44 2qecA1 ARG 80 HD2 0.06 0.05 -0.16 -0.04 3.22 3.12 2qecA1 ARG 80 HD3 -0.06 0.20 0.01 -0.04 3.22 3.33 2qecA1 PRO 81 HA -0.28 0.20 0.61 -0.51 4.44 4.46 2qecA1 PRO 81 HB2 -0.19 0.00 -0.05 -0.04 2.28 2.01 2qecA1 PRO 81 HB3 -0.13 -0.10 0.01 -0.04 2.02 1.76 2qecA1 PRO 81 HG2 -0.28 0.04 -0.01 -0.04 2.03 1.74 2qecA1 PRO 81 HG3 -0.40 0.02 -0.22 -0.04 2.03 1.39 2qecA1 PRO 81 HD2 -1.01 0.08 0.15 -0.04 3.68 2.86 2qecA1 PRO 81 HD3 -2.60 0.12 0.13 -0.04 3.65 1.25 2qecA1 ASP 82 H -0.16 0.07 0.12 -0.55 8.40 7.89 2qecA1 ASP 82 HA -0.09 0.11 0.29 -0.75 4.63 4.18 2qecA1 PRO 95 HA 0.02 0.06 0.23 -0.51 4.44 4.24 2qecA1 PRO 95 HB2 0.01 0.01 0.03 -0.04 2.28 2.29 2qecA1 PRO 95 HB3 0.01 0.07 0.05 -0.04 2.02 2.11 2qecA1 PRO 95 HG2 0.01 -0.10 0.11 -0.04 2.03 2.02 2qecA1 PRO 95 HG3 0.01 0.09 0.05 -0.04 2.03 2.14 2qecA1 PRO 95 HD2 0.02 0.02 0.06 -0.04 3.68 3.74 2qecA1 PRO 95 HD3 0.01 0.09 0.04 -0.04 3.65 3.75 2qecA1 ARG 96 H 0.02 0.22 0.12 -0.55 8.46 8.26 2qecA1 ARG 96 HA 0.01 0.14 0.63 -0.75 4.34 4.36 2qecA1 ARG 96 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 2qecA1 ARG 96 HB3 0.01 0.04 -0.03 -0.04 1.80 1.79 2qecA1 ARG 96 HG2 -0.01 -0.00 0.06 -0.04 1.67 1.68 2qecA1 ARG 96 HG3 0.00 0.02 0.05 -0.04 1.67 1.70 2qecA1 ARG 96 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 2qecA1 ARG 96 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2qecA1 LEU 97 H 0.05 0.13 -0.12 -0.55 8.37 7.89 2qecA1 LEU 97 HA 0.08 0.11 0.53 -0.75 4.35 4.32 2qecA1 LEU 97 HB2 0.10 0.05 -0.00 -0.04 1.64 1.75 2qecA1 LEU 97 HB3 0.28 0.15 -0.00 -0.04 1.64 2.03 2qecA1 LEU 97 HG 0.07 -0.13 0.02 -0.04 1.64 1.56 2qecA1 LEU 97 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 2qecA1 LEU 97 HD23 0.21 0.02 -0.03 -0.04 0.89 1.05 2qecA1 VAL 98 H 0.05 0.14 -0.38 -0.55 8.24 7.50 2qecA1 VAL 98 HA 0.08 0.04 0.38 -0.75 4.13 3.88 2qecA1 SER 99 H 0.01 0.13 -0.65 -0.55 8.46 7.39 2qecA1 SER 99 HA -0.01 0.10 0.45 -0.75 4.49 4.28 2qecA1 SER 99 HB2 -0.03 0.19 0.08 -0.04 3.95 4.15 2qecA1 SER 99 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.88 2qecA1 ILE 100 H -0.11 0.14 -0.21 -0.55 8.25 7.52 2qecA1 ILE 100 HA -0.22 0.06 0.69 -0.75 4.18 3.96 2qecA1 ILE 100 HB -0.65 0.00 0.14 -0.04 1.89 1.35 2qecA1 ILE 100 HG12 -0.21 0.02 -0.04 -0.04 1.49 1.22 2qecA1 ILE 100 HG13 -0.15 -0.03 -0.11 -0.04 1.21 0.87 2qecA1 ILE 100 HG23 -1.02 0.00 -0.14 -0.04 0.93 -0.27 2qecA1 ILE 100 HD13 -0.11 -0.02 -0.20 -0.04 0.88 0.52 2qecA1 PHE 101 H -0.02 0.46 0.06 -0.55 8.34 8.29 2qecA1 PHE 101 HA 0.05 0.25 0.86 -0.75 4.62 5.03 2qecA1 PHE 101 HB2 0.02 0.04 0.07 -0.04 3.15 3.24 2qecA1 PHE 101 HB3 0.05 0.08 0.07 -0.04 3.06 3.23 2qecA1 PHE 101 HD2 0.05 0.23 0.01 -0.04 7.28 7.53 2qecA1 PHE 101 HE2 0.04 -0.09 -0.11 -0.04 7.38 7.18 2qecA1 PHE 101 HZ -0.07 -0.07 -0.08 -0.04 7.32 7.06 2qecA1 GLY 102 H 0.08 0.25 -0.15 -0.55 8.43 8.06 2qecA1 GLY 102 HA2 0.06 0.13 0.31 -0.51 4.01 3.99 2qecA1 GLY 102 HA3 0.08 0.11 0.60 -0.51 4.01 4.28 2qecA1 LYS 104 HA -0.09 -0.08 0.19 -0.75 4.32 3.59 2qecA1 LYS 104 HB2 0.02 0.05 -0.30 -0.04 1.87 1.59 2qecA1 LYS 104 HB3 -0.05 0.04 -0.01 -0.04 1.79 1.72 2qecA1 LYS 104 HG2 -0.01 -0.03 0.09 -0.04 1.46 1.47 2qecA1 LYS 104 HG3 0.04 -0.09 1.51 -0.04 1.46 2.87 2qecA1 LYS 104 HD2 0.06 0.06 -0.32 -0.04 1.69 1.45 2qecA1 LYS 104 HD3 0.02 -0.00 -0.07 -0.04 1.68 1.59 2qecA1 LYS 104 HE2 0.03 -0.00 0.02 -0.04 2.99 2.99 2qecA1 LYS 104 HE3 0.02 -0.07 0.03 -0.04 2.99 2.93 2qecA1 ALA 105 H -0.26 -0.01 -0.00 -0.55 8.40 7.58 2qecA1 ALA 105 HA -0.36 0.05 0.10 -0.75 4.34 3.37 2qecA1 ALA 105 HB3 -0.91 0.06 0.11 -0.04 1.41 0.63 2qecA1 ALA 106 H -0.31 0.08 0.03 -0.55 8.40 7.65 2qecA1 ALA 106 HA -0.19 0.05 0.19 -0.75 4.34 3.63 2qecA1 ALA 106 HB3 -0.13 0.04 -0.09 -0.04 1.41 1.19 2qecA1 ALA 116 HA -0.52 0.01 0.22 -0.75 4.34 3.30 2qecA1 ALA 116 HB3 -0.16 -0.01 0.05 -0.04 1.41 1.25 2qecA1 ARG 117 H -0.02 0.19 0.05 -0.55 8.46 8.13 2qecA1 ARG 117 HA -0.16 0.08 0.01 -0.75 4.34 3.51 2qecA1 PHE 118 H 0.23 0.05 -0.22 -0.55 8.34 7.85 2qecA1 PHE 118 HA -0.00 0.17 0.61 -0.75 4.62 4.65 2qecA1 PHE 118 HB2 0.13 -0.02 -0.02 -0.04 3.15 3.20 2qecA1 PHE 118 HB3 0.10 0.00 0.04 -0.04 3.06 3.16 2qecA1 PHE 118 HD2 0.06 0.01 -0.03 -0.04 7.28 7.29 2qecA1 PHE 118 HE2 0.05 0.01 -0.02 -0.04 7.38 7.38 2qecA1 PHE 118 HZ 0.04 -0.01 -0.00 -0.04 7.32 7.31 2qecA1 HIS 119 H 0.13 0.25 -0.27 -0.55 8.41 7.97 2qecA1 HIS 119 HA -1.02 0.03 0.52 -0.75 4.63 3.40 2qecA1 HIS 119 HB2 -0.18 0.11 0.06 -0.04 3.26 3.22 2qecA1 HIS 119 HB3 -0.30 0.08 -0.03 -0.04 3.20 2.90 2qecA1 HIS 119 HD2 -0.18 -0.18 -0.17 -0.04 6.97 6.40 2qecA1 HIS 119 HE1 -1.25 -0.06 -0.09 -0.04 7.75 6.31 2qecA1 PRO 120 HA -0.11 0.03 0.44 -0.51 4.44 4.30 2qecA1 PRO 120 HB2 -0.42 0.02 -0.01 -0.04 2.28 1.83 2qecA1 PRO 120 HB3 -0.28 -0.01 0.06 -0.04 2.02 1.75 2qecA1 PRO 120 HG2 -0.82 0.05 0.04 -0.04 2.03 1.26 2qecA1 PRO 120 HG3 -0.28 0.06 0.06 -0.04 2.03 1.83 2qecA1 PRO 120 HD2 -0.34 0.06 0.16 -0.04 3.68 3.52 2qecA1 PRO 120 HD3 -0.33 0.18 0.28 -0.04 3.65 3.74 2qecA1 LYS 121 H -0.21 0.09 0.05 -0.55 8.42 7.80 2qecA1 LYS 121 HA -0.12 0.19 0.54 -0.75 4.32 4.17 2qecA1 LYS 121 HB2 -0.51 -0.05 0.19 -0.04 1.87 1.47 2qecA1 LYS 121 HB3 -0.29 -0.04 0.16 -0.04 1.79 1.58 2qecA1 LYS 121 HG2 -0.16 0.04 0.02 -0.04 1.46 1.32 2qecA1 LYS 121 HG3 -0.17 -0.07 0.03 -0.04 1.46 1.21 2qecA1 LYS 121 HD2 -0.13 -0.08 -0.02 -0.04 1.69 1.42 2qecA1 LYS 121 HD3 -0.11 0.18 -0.14 -0.04 1.68 1.57 2qecA1 LYS 121 HE2 -0.12 0.12 -0.04 -0.04 2.99 2.91 2qecA1 LYS 121 HE3 -0.12 -0.10 -0.02 -0.04 2.99 2.71 2qecA1 PHE 122 H 0.22 0.66 -0.46 -0.55 8.34 8.21 2qecA1 PHE 122 HA 0.11 0.10 0.65 -0.75 4.62 4.72 2qecA1 PHE 122 HB2 0.27 0.02 -0.15 -0.04 3.15 3.24 2qecA1 PHE 122 HB3 0.23 0.04 0.02 -0.04 3.06 3.31 2qecA1 PHE 122 HD2 -0.06 -0.03 -0.10 -0.04 7.28 7.05 2qecA1 PHE 122 HE2 -0.06 -0.04 -0.03 -0.04 7.38 7.21 2qecA1 PHE 122 HZ -0.04 -0.04 -0.03 -0.04 7.32 7.17 2qecA1 PRO 123 HA 0.10 -0.05 0.42 -0.51 4.44 4.40 2qecA1 PRO 123 HB2 0.12 0.04 0.06 -0.04 2.28 2.46 2qecA1 PRO 123 HB3 0.04 -0.05 0.08 -0.04 2.02 2.04 2qecA1 PRO 123 HG2 0.12 0.04 0.09 -0.04 2.03 2.23 2qecA1 PRO 123 HG3 0.08 0.02 0.07 -0.04 2.03 2.15 2qecA1 PRO 123 HD2 0.31 0.12 0.19 -0.04 3.68 4.25 2qecA1 PRO 123 HD3 0.22 0.13 0.20 -0.04 3.65 4.16 2qecA1 HIS 124 H -0.13 0.16 0.27 -0.55 8.41 8.16 2qecA1 HIS 124 HA 0.15 0.11 0.56 -0.75 4.63 4.69 2qecA1 HIS 124 HB2 0.17 0.02 -0.20 -0.04 3.26 3.20 2qecA1 HIS 124 HB3 0.37 0.10 -0.28 -0.04 3.20 3.34 2qecA1 HIS 124 HD2 0.47 0.15 -0.41 -0.04 6.97 7.13 2qecA1 HIS 124 HE1 0.14 0.08 -0.04 -0.04 7.75 7.88 2qecA1 TRP 125 H 0.58 0.81 0.32 -0.55 7.97 9.14 2qecA1 TRP 125 HA 0.25 0.21 0.79 -0.75 4.62 5.11 2qecA1 TRP 125 HB2 0.30 0.03 0.16 -0.04 3.23 3.68 2qecA1 TRP 125 HB3 0.52 -0.06 0.03 -0.04 3.23 3.68 2qecA1 TRP 125 HD1 0.04 0.18 0.01 -0.04 7.22 7.40 2qecA1 TRP 125 HE1 -0.02 0.02 0.04 -0.04 10.20 10.20 2qecA1 TRP 125 HE3 0.28 -0.01 -0.14 -0.04 7.59 7.68 2qecA1 TRP 125 HZ2 -0.05 0.04 -0.06 -0.04 7.44 7.33 2qecA1 TRP 125 HZ3 -0.01 -0.07 -0.18 -0.04 7.13 6.83 2qecA1 TRP 125 HH2 -0.06 -0.02 -0.09 -0.04 7.19 6.97 2qecA1 TYR 126 H 0.67 0.58 0.31 -0.55 8.29 9.30 2qecA1 TYR 126 HA 0.49 0.32 0.96 -0.75 4.56 5.58 2qecA1 TYR 126 HB2 0.57 0.08 -0.07 -0.04 3.06 3.60 2qecA1 TYR 126 HB3 0.38 -0.13 0.17 -0.04 2.98 3.36 2qecA1 TYR 126 HD2 0.34 0.09 -0.10 -0.04 7.15 7.44 2qecA1 TYR 126 HE2 0.22 -0.05 -0.11 -0.04 6.85 6.87 2qecA1 LEU 127 H 0.09 0.56 0.19 -0.55 8.37 8.66 2qecA1 LEU 127 HA -0.89 0.09 0.87 -0.75 4.35 3.67 2qecA1 LEU 127 HB2 -1.32 0.03 0.01 -0.04 1.64 0.32 2qecA1 LEU 127 HB3 -0.49 0.03 0.16 -0.04 1.64 1.30 2qecA1 LEU 127 HG -0.56 -0.05 -0.37 -0.04 1.64 0.62 2qecA1 LEU 127 HD13 -1.38 0.03 -0.10 -0.04 0.93 -0.56 2qecA1 LEU 127 HD23 -0.48 -0.01 -0.12 -0.04 0.89 0.23 2qecA1 TYR 128 H -0.42 0.56 0.32 -0.55 8.29 8.19 2qecA1 TYR 128 HA -0.86 0.08 0.40 -0.75 4.56 3.42 2qecA1 TYR 128 HB2 -0.30 0.01 -0.02 -0.04 3.06 2.71 2qecA1 TYR 128 HB3 -0.35 0.05 0.09 -0.04 2.98 2.73 2qecA1 TYR 128 HD2 -0.15 -0.00 -0.04 -0.04 7.15 6.92 2qecA1 TYR 128 HE2 0.19 -0.01 -0.08 -0.04 6.85 6.91 2qecA1 THR 129 H -0.38 0.30 0.24 -0.55 8.28 7.89 2qecA1 THR 129 HA -0.27 0.16 0.68 -0.75 4.39 4.21 2qecA1 THR 129 HB -1.00 0.10 -0.39 -0.04 4.32 2.98 2qecA1 THR 129 HG23 -0.26 -0.02 -0.14 -0.04 1.22 0.76 2qecA1 VAL 130 H 0.00 0.29 0.14 -0.55 8.24 8.11 2qecA1 VAL 130 HA -0.06 0.28 0.85 -0.75 4.13 4.45 2qecA1 VAL 130 HB -0.10 0.06 -0.00 -0.04 2.12 2.04 2qecA1 VAL 130 HG13 0.02 -0.00 0.01 -0.04 0.97 0.95 2qecA1 VAL 130 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 2qecA1 ALA 131 H -0.05 0.71 0.33 -0.55 8.40 8.84 2qecA1 ALA 131 HA -0.19 0.18 0.98 -0.75 4.34 4.56 2qecA1 ALA 131 HB3 -0.26 0.02 -0.09 -0.04 1.41 1.04 2qecA1 THR 132 H -0.18 0.29 0.18 -0.55 8.28 8.02 2qecA1 THR 132 HA -0.08 0.20 0.96 -0.75 4.39 4.72 2qecA1 THR 132 HB -0.08 0.01 0.05 -0.04 4.32 4.26 2qecA1 THR 132 HG23 -0.05 0.07 -0.17 -0.04 1.22 1.03 2qecA1 SER 133 H -0.07 0.73 0.23 -0.55 8.46 8.80 2qecA1 SER 133 HA -0.09 0.11 0.48 -0.75 4.49 4.23 2qecA1 SER 133 HB2 -0.05 -0.04 0.10 -0.04 3.95 3.92 2qecA1 SER 133 HB3 -0.05 -0.08 0.08 -0.04 3.93 3.84 2qecA1 SER 134 H -0.07 0.17 0.18 -0.55 8.46 8.20 2qecA1 SER 134 HA -0.06 0.12 0.37 -0.75 4.49 4.17 2qecA1 SER 134 HB2 -0.04 -0.05 0.12 -0.04 3.95 3.94 2qecA1 SER 134 HB3 -0.04 0.05 0.06 -0.04 3.93 3.97 2qecA1 SER 135 H -0.04 0.06 -0.06 -0.55 8.46 7.87 2qecA1 SER 135 HA -0.02 0.12 0.42 -0.75 4.49 4.25 2qecA1 SER 135 HB2 -0.02 0.05 0.07 -0.04 3.95 4.01 2qecA1 SER 135 HB3 -0.02 -0.00 0.10 -0.04 3.93 3.96 2qecA1 ALA 136 H -0.04 0.35 -0.73 -0.55 8.40 7.44 2qecA1 ALA 136 HA -0.02 0.23 0.73 -0.75 4.34 4.52 2qecA1 ALA 136 HB3 -0.03 -0.02 0.05 -0.04 1.41 1.36 2qecA1 ARG 137 H -0.03 0.44 -0.20 -0.55 8.46 8.11 2qecA1 ARG 137 HA -0.04 -0.11 0.47 -0.75 4.34 3.91 2qecA1 ARG 137 HB2 -0.04 0.08 0.17 -0.04 1.90 2.08 2qecA1 ARG 137 HB3 -0.03 0.06 0.09 -0.04 1.80 1.88 2qecA1 ARG 137 HG2 -0.03 -0.03 -0.02 -0.04 1.67 1.55 2qecA1 ARG 137 HG3 -0.03 -0.05 0.08 -0.04 1.67 1.62 2qecA1 ARG 137 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.13 2qecA1 ARG 137 HD3 -0.03 0.00 0.03 -0.04 3.22 3.19 2qecA1 GLY 138 H -0.03 0.04 0.20 -0.55 8.43 8.10 2qecA1 GLY 138 HA2 -0.02 -0.03 0.36 -0.51 4.01 3.81 2qecA1 GLY 138 HA3 -0.02 0.15 0.43 -0.51 4.01 4.05 2qecA1 THR 139 H -0.02 -0.01 -0.03 -0.55 8.28 7.67 2qecA1 THR 139 HA -0.01 0.29 0.82 -0.75 4.39 4.73 2qecA1 THR 139 HB -0.02 -0.10 0.03 -0.04 4.32 4.19 2qecA1 THR 139 HG23 -0.01 -0.01 0.08 -0.04 1.22 1.24 2qecA1 GLY 140 H -0.02 -0.02 0.03 -0.55 8.43 7.88 2qecA1 GLY 140 HA2 -0.01 -0.02 0.28 -0.51 4.01 3.75 2qecA1 GLY 140 HA3 -0.00 0.29 0.60 -0.51 4.01 4.38 2qecA1 VAL 141 H -0.01 0.06 -0.11 -0.55 8.24 7.62 2qecA1 VAL 141 HA -0.00 0.16 0.25 -0.75 4.13 3.79 2qecA1 VAL 141 HB -0.02 -0.08 0.07 -0.04 2.12 2.05 2qecA1 VAL 141 HG13 -0.02 0.04 -0.26 -0.04 0.97 0.69 2qecA1 VAL 141 HG23 -0.02 0.03 -0.08 -0.04 0.95 0.84 2qecA1 GLY 142 H -0.01 0.05 -0.10 -0.55 8.43 7.83 2qecA1 GLY 142 HA2 0.02 0.09 0.25 -0.51 4.01 3.86 2qecA1 GLY 142 HA3 -0.00 0.07 0.19 -0.51 4.01 3.76 2qecA1 SER 143 H 0.01 -0.00 -0.43 -0.55 8.46 7.49 2qecA1 SER 143 HA 0.04 0.10 0.37 -0.75 4.49 4.24 2qecA1 SER 143 HB2 0.00 -0.04 0.02 -0.04 3.95 3.89 2qecA1 SER 143 HB3 0.01 0.07 0.06 -0.04 3.93 4.03 2qecA1 ALA 144 H 0.03 0.48 -0.15 -0.55 8.40 8.21 2qecA1 ALA 144 HA 0.05 0.05 0.38 -0.75 4.34 4.07 2qecA1 ALA 144 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 2qecA1 LEU 145 H 0.06 0.43 -0.27 -0.55 8.37 8.05 2qecA1 LEU 145 HA 0.14 0.02 0.24 -0.75 4.35 3.99 2qecA1 LEU 145 HB2 0.09 0.08 0.02 -0.04 1.64 1.79 2qecA1 LEU 145 HB3 0.18 -0.02 -0.15 -0.04 1.64 1.60 2qecA1 LEU 145 HG 0.04 0.07 -0.16 -0.04 1.64 1.55 2qecA1 LEU 145 HD13 0.02 -0.05 -0.33 -0.04 0.93 0.53 2qecA1 LEU 145 HD23 0.06 -0.02 -0.36 -0.04 0.89 0.54 2qecA1 LEU 146 H 0.15 0.52 -0.12 -0.55 8.37 8.37 2qecA1 LEU 146 HA 0.40 0.02 0.48 -0.75 4.35 4.50 2qecA1 LEU 146 HB2 0.15 0.06 0.12 -0.04 1.64 1.93 2qecA1 LEU 146 HB3 0.22 0.05 -0.12 -0.04 1.64 1.76 2qecA1 LEU 146 HG 0.18 -0.08 -0.05 -0.04 1.64 1.65 2qecA1 LEU 146 HD13 0.23 0.03 -0.09 -0.04 0.93 1.06 2qecA1 LEU 146 HD23 0.19 0.01 -0.07 -0.04 0.89 0.98 2qecA1 ASN 147 H 0.11 0.65 -0.10 -0.55 8.53 8.64 2qecA1 ASN 147 HA 0.05 0.06 0.52 -0.75 4.76 4.64 2qecA1 ASN 147 HB2 0.06 0.08 0.14 -0.04 2.88 3.11 2qecA1 ASN 147 HB3 0.02 -0.03 0.01 -0.04 2.79 2.76 2qecA1 ASN 147 HD21 0.03 -0.05 -0.06 -0.04 7.03 6.92 2qecA1 ASN 147 HD22 0.03 -0.02 -0.09 -0.04 7.74 7.62 2qecA1 HIS 148 H 0.14 0.56 -0.20 -0.55 8.41 8.36 2qecA1 HIS 148 HA -0.08 0.01 0.38 -0.75 4.63 4.19 2qecA1 HIS 148 HB2 -0.01 0.05 0.08 -0.04 3.26 3.34 2qecA1 HIS 148 HB3 0.00 0.09 0.08 -0.04 3.20 3.33 2qecA1 HIS 148 HD2 -0.14 -0.01 -0.26 -0.04 6.97 6.52 2qecA1 HIS 148 HE1 -0.04 0.01 0.01 -0.04 7.75 7.69 2qecA1 GLY 149 H 0.06 0.41 -0.25 -0.55 8.43 8.09 2qecA1 GLY 149 HA2 -0.88 0.00 0.17 -0.51 4.01 2.79 2qecA1 GLY 149 HA3 -0.92 0.02 0.20 -0.51 4.01 2.80 2qecA1 ILE 150 H -0.07 0.59 -0.13 -0.55 8.25 8.10 2qecA1 ILE 150 HA -0.22 0.08 0.57 -0.75 4.18 3.84 2qecA1 ILE 150 HB -0.01 0.02 0.16 -0.04 1.89 2.01 2qecA1 ILE 150 HG12 0.12 0.03 -0.01 -0.04 1.49 1.59 2qecA1 ILE 150 HG13 0.24 -0.05 0.02 -0.04 1.21 1.38 2qecA1 ILE 150 HG23 -0.07 0.02 -0.08 -0.04 0.93 0.75 2qecA1 ILE 150 HD13 0.24 -0.02 -0.12 -0.04 0.88 0.95 2qecA1 ALA 151 H -0.21 0.56 -0.15 -0.55 8.40 8.05 2qecA1 ALA 151 HA -0.17 0.02 0.41 -0.75 4.34 3.85 2qecA1 ALA 151 HB3 -0.19 -0.00 0.10 -0.04 1.41 1.27 2qecA1 ARG 152 H -0.49 0.43 -0.19 -0.55 8.46 7.66 2qecA1 ARG 152 HA -0.29 -0.01 0.48 -0.75 4.34 3.76 2qecA1 ARG 152 HB2 -0.48 -0.04 0.07 -0.04 1.90 1.41 2qecA1 ARG 152 HB3 -0.81 0.09 0.09 -0.04 1.80 1.13 2qecA1 ARG 152 HG2 -0.58 0.04 -0.24 -0.04 1.67 0.84 2qecA1 ARG 152 HG3 -0.17 -0.05 0.02 -0.04 1.67 1.44 2qecA1 ARG 152 HD2 0.07 -0.01 -0.06 -0.04 3.22 3.17 2qecA1 ARG 152 HD3 -0.15 -0.05 -0.04 -0.04 3.22 2.95 2qecA1 ALA 153 H -0.74 0.48 -0.24 -0.55 8.40 7.35 2qecA1 ALA 153 HA -0.81 -0.04 0.47 -0.75 4.34 3.21 2qecA1 ALA 153 HB3 -0.77 0.03 0.01 -0.04 1.41 0.64 2qecA1 GLY 154 H -0.26 0.37 -0.30 -0.55 8.43 7.70 2qecA1 GLY 154 HA2 -0.11 0.01 0.32 -0.51 4.01 3.72 2qecA1 GLY 154 HA3 -0.08 -0.10 0.29 -0.51 4.01 3.61 2qecA1 ASP 155 H -0.02 0.06 0.22 -0.55 8.40 8.11 2qecA1 ASP 155 HA -0.04 0.10 0.56 -0.75 4.63 4.49 2qecA1 ASP 155 HB2 0.01 0.00 0.13 -0.04 2.71 2.81 2qecA1 ASP 155 HB3 0.01 -0.05 0.12 -0.04 2.70 2.74 2qecA1 GLU 156 H 0.02 0.62 -0.19 -0.55 8.60 8.51 2qecA1 GLU 156 HA 0.07 0.02 0.73 -0.75 4.29 4.36 2qecA1 GLU 156 HB2 0.37 0.17 0.10 -0.04 2.09 2.68 2qecA1 GLU 156 HB3 0.30 -0.07 0.09 -0.04 1.99 2.27 2qecA1 GLU 156 HG2 0.13 -0.05 0.00 -0.04 2.34 2.38 2qecA1 GLU 156 HG3 0.13 -0.11 -0.00 -0.04 2.34 2.31 2qecA1 ALA 157 H 0.06 0.05 0.17 -0.55 8.40 8.13 2qecA1 ALA 157 HA -0.38 0.42 0.38 -0.75 4.34 4.01 2qecA1 ALA 157 HB3 -0.62 0.02 0.13 -0.04 1.41 0.89 2qecA1 ILE 158 H -0.57 0.58 0.32 -0.55 8.25 8.03 2qecA1 ILE 158 HA 0.33 0.19 0.92 -0.75 4.18 4.87 2qecA1 ILE 158 HB -0.10 -0.06 0.06 -0.04 1.89 1.75 2qecA1 ILE 158 HG12 0.15 0.02 -0.23 -0.04 1.49 1.38 2qecA1 ILE 158 HG13 -0.12 0.15 -0.34 -0.04 1.21 0.86 2qecA1 ILE 158 HG23 0.58 -0.03 -0.20 -0.04 0.93 1.24 2qecA1 ILE 158 HD13 0.07 -0.01 -0.11 -0.04 0.88 0.79 2qecA1 TYR 159 H 0.54 0.75 0.33 -0.55 8.29 9.35 2qecA1 TYR 159 HA 0.30 0.15 0.89 -0.75 4.56 5.15 2qecA1 TYR 159 HB2 0.12 0.04 0.04 -0.04 3.06 3.23 2qecA1 TYR 159 HB3 0.22 0.02 0.13 -0.04 2.98 3.31 2qecA1 TYR 159 HD2 -0.11 -0.00 -0.06 -0.04 7.15 6.94 2qecA1 TYR 159 HE2 -0.29 -0.01 -0.10 -0.04 6.85 6.41 2qecA1 LEU 160 H -0.37 0.35 0.26 -0.55 8.37 8.07 2qecA1 LEU 160 HA -0.09 0.16 0.29 -0.75 4.35 3.96 2qecA1 LEU 160 HB2 -0.43 -0.03 0.08 -0.04 1.64 1.22 2qecA1 LEU 160 HB3 -0.33 0.04 0.09 -0.04 1.64 1.40 2qecA1 LEU 160 HG -0.54 0.05 -0.14 -0.04 1.64 0.96 2qecA1 LEU 160 HD13 -0.61 -0.01 -0.36 -0.04 0.93 -0.10 2qecA1 LEU 160 HD23 -1.56 -0.01 -0.15 -0.04 0.89 -0.87 2qecA1 GLU 161 H -0.16 0.28 0.07 -0.55 8.60 8.24 2qecA1 GLU 161 HA -0.21 0.22 0.73 -0.75 4.29 4.27 2qecA1 GLU 161 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 2qecA1 GLU 161 HB3 -0.03 -0.02 -0.11 -0.04 1.99 1.78 2qecA1 GLU 161 HG2 -0.05 0.00 -0.13 -0.04 2.34 2.12 2qecA1 GLU 161 HG3 -0.32 0.01 -0.50 -0.04 2.34 1.48 2qecA1 ALA 162 H -0.12 0.83 0.18 -0.55 8.40 8.75 2qecA1 ALA 162 HA 0.03 0.05 0.58 -0.75 4.34 4.25 2qecA1 ALA 162 HB3 0.07 -0.01 0.04 -0.04 1.41 1.48 2qecA1 THR 163 H 0.05 0.08 0.20 -0.55 8.28 8.07 2qecA1 THR 163 HA 0.02 0.29 0.70 -0.75 4.39 4.65 2qecA1 THR 163 HB 0.03 -0.01 0.13 -0.04 4.32 4.43 2qecA1 THR 163 HG23 0.00 0.05 -0.01 -0.04 1.22 1.22 2qecA1 SER 164 H 0.03 0.06 0.02 -0.55 8.46 8.03 2qecA1 SER 164 HA 0.04 0.27 0.48 -0.75 4.49 4.52 2qecA1 SER 164 HB2 0.01 -0.05 0.20 -0.04 3.95 4.06 2qecA1 SER 164 HB3 0.01 0.20 0.04 -0.04 3.93 4.14 2qecA1 THR 165 H 0.03 0.24 0.14 -0.55 8.28 8.14 2qecA1 THR 165 HA 0.04 0.17 0.53 -0.75 4.39 4.38 2qecA1 THR 165 HB 0.02 -0.03 0.13 -0.04 4.32 4.40 2qecA1 THR 165 HG23 0.03 0.03 -0.08 -0.04 1.22 1.15 2qecA1 ARG 166 H -0.01 0.08 -0.08 -0.55 8.46 7.91 2qecA1 ARG 166 HA -0.03 0.14 0.37 -0.75 4.34 4.06 2qecA1 ARG 166 HB2 -0.02 0.04 0.10 -0.04 1.90 1.98 2qecA1 ARG 166 HB3 -0.03 -0.07 0.06 -0.04 1.80 1.72 2qecA1 ARG 166 HG2 -0.06 0.00 -0.22 -0.04 1.67 1.35 2qecA1 ARG 166 HG3 -0.04 0.05 0.02 -0.04 1.67 1.65 2qecA1 ARG 166 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.13 2qecA1 ARG 166 HD3 -0.03 0.03 0.00 -0.04 3.22 3.19 2qecA1 ALA 167 H -0.05 0.02 -0.25 -0.55 8.40 7.57 2qecA1 ALA 167 HA -0.28 0.07 0.43 -0.75 4.34 3.81 2qecA1 ALA 167 HB3 -0.07 0.01 0.09 -0.04 1.41 1.40 2qecA1 ALA 168 H -0.02 0.48 -0.17 -0.55 8.40 8.15 2qecA1 ALA 168 HA 0.10 0.05 0.36 -0.75 4.34 4.10 2qecA1 ALA 168 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 2qecA1 GLN 169 H -0.04 0.46 -0.31 -0.55 8.47 8.03 2qecA1 GLN 169 HA 0.01 0.08 0.46 -0.75 4.36 4.15 2qecA1 GLN 169 HB2 -0.03 0.09 0.15 -0.04 2.15 2.32 2qecA1 GLN 169 HB3 -0.02 -0.04 0.02 -0.04 2.02 1.94 2qecA1 GLN 169 HG2 0.01 0.01 0.00 -0.04 2.40 2.38 2qecA1 GLN 169 HG3 0.00 0.11 0.02 -0.04 2.39 2.48 2qecA1 GLN 169 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 2qecA1 GLN 169 HE22 0.01 0.03 -0.04 -0.04 7.69 7.66 2qecA1 LEU 170 H -0.16 0.34 -0.13 -0.55 8.37 7.87 2qecA1 LEU 170 HA -0.08 0.03 0.45 -0.75 4.35 3.99 2qecA1 LEU 170 HB2 -0.19 -0.05 0.10 -0.04 1.64 1.46 2qecA1 LEU 170 HB3 -0.48 0.14 0.21 -0.04 1.64 1.47 2qecA1 LEU 170 HG -0.38 0.05 -0.21 -0.04 1.64 1.06 2qecA1 LEU 170 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.80 2qecA1 LEU 170 HD23 -0.19 -0.04 -0.06 -0.04 0.89 0.55 2qecA1 TYR 171 H -0.30 0.54 -0.09 -0.55 8.29 7.88 2qecA1 TYR 171 HA -0.02 0.02 0.37 -0.75 4.56 4.17 2qecA1 TYR 171 HB2 -0.17 0.09 0.03 -0.04 3.06 2.96 2qecA1 TYR 171 HB3 -0.58 0.04 -0.09 -0.04 2.98 2.31 2qecA1 TYR 171 HD2 -0.22 0.00 -0.17 -0.04 7.15 6.72 2qecA1 TYR 171 HE2 -0.14 -0.08 -0.10 -0.04 6.85 6.48 2qecA1 ASN 172 H 0.11 0.58 -0.11 -0.55 8.53 8.55 2qecA1 ASN 172 HA 0.18 0.45 0.59 -0.75 4.76 5.22 2qecA1 ASN 172 HB2 0.08 0.05 0.12 -0.04 2.88 3.09 2qecA1 ASN 172 HB3 0.06 -0.02 0.12 -0.04 2.79 2.90 2qecA1 ASN 172 HD21 0.07 -0.12 0.05 -0.04 7.03 6.98 2qecA1 ASN 172 HD22 0.11 0.64 0.24 -0.04 7.74 8.68 2qecA1 ARG 173 H 0.06 0.41 -0.29 -0.55 8.46 8.09 2qecA1 ARG 173 HA 0.05 0.04 0.54 -0.75 4.34 4.22 2qecA1 ARG 173 HB2 0.02 0.12 0.15 -0.04 1.90 2.16 2qecA1 ARG 173 HB3 0.03 -0.08 0.06 -0.04 1.80 1.77 2qecA1 ARG 173 HG2 0.02 -0.03 0.03 -0.04 1.67 1.65 2qecA1 ARG 173 HG3 0.02 0.18 0.07 -0.04 1.67 1.89 2qecA1 ARG 173 HD2 0.01 -0.03 0.01 -0.04 3.22 3.16 2qecA1 ARG 173 HD3 0.00 -0.06 -0.01 -0.04 3.22 3.11 2qecA1 LEU 174 H 0.17 0.29 -0.39 -0.55 8.37 7.89 2qecA1 LEU 174 HA 0.09 0.09 0.71 -0.75 4.35 4.48 2qecA1 LEU 174 HB2 0.38 0.08 0.09 -0.04 1.64 2.15 2qecA1 LEU 174 HB3 0.23 -0.03 0.12 -0.04 1.64 1.92 2qecA1 LEU 174 HG 0.10 0.11 -0.05 -0.04 1.64 1.77 2qecA1 LEU 174 HD13 0.19 -0.05 -0.12 -0.04 0.93 0.90 2qecA1 LEU 174 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.87 2qecA1 GLY 175 H 0.12 0.35 -0.49 -0.55 8.43 7.87 2qecA1 GLY 175 HA2 0.02 -0.01 0.24 -0.51 4.01 3.76 2qecA1 GLY 175 HA3 -0.04 0.11 0.66 -0.51 4.01 4.22 2qecA1 PHE 176 H 0.41 0.35 -0.10 -0.55 8.34 8.45 2qecA1 PHE 176 HA 0.03 0.23 0.53 -0.75 4.62 4.66 2qecA1 PHE 176 HB2 0.09 -0.15 -0.43 -0.04 3.15 2.62 2qecA1 PHE 176 HB3 0.04 0.12 -0.33 -0.04 3.06 2.85 2qecA1 PHE 176 HD2 0.03 0.17 -0.14 -0.04 7.28 7.30 2qecA1 PHE 176 HE2 0.00 -0.03 -0.23 -0.04 7.38 7.08 2qecA1 PHE 176 HZ 0.03 -0.05 -0.14 -0.04 7.32 7.11 2qecA1 VAL 177 H 0.19 0.87 0.31 -0.55 8.24 9.06 2qecA1 VAL 177 HA 0.12 0.09 0.92 -0.75 4.13 4.51 2qecA1 VAL 177 HB 0.09 -0.04 0.13 -0.04 2.12 2.26 2qecA1 VAL 177 HG13 0.08 -0.00 -0.03 -0.04 0.97 0.98 2qecA1 VAL 177 HG23 0.20 0.07 0.02 -0.04 0.95 1.20 2qecA1 PRO 178 HA 0.03 0.15 0.62 -0.51 4.44 4.74 2qecA1 PRO 178 HB2 -0.02 0.00 -0.18 -0.04 2.28 2.04 2qecA1 PRO 178 HB3 -0.03 -0.06 0.01 -0.04 2.02 1.90 2qecA1 PRO 178 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 2qecA1 PRO 178 HG3 0.02 -0.04 0.03 -0.04 2.03 2.00 2qecA1 PRO 178 HD2 0.06 0.07 0.22 -0.04 3.68 3.99 2qecA1 PRO 178 HD3 0.06 0.11 0.12 -0.04 3.65 3.90 2qecA1 LEU 179 H 0.01 0.61 0.35 -0.55 8.37 8.80 2qecA1 LEU 179 HA 0.01 0.11 0.79 -0.75 4.35 4.51 2qecA1 LEU 179 HB2 0.06 -0.03 0.17 -0.04 1.64 1.79 2qecA1 LEU 179 HB3 0.04 -0.05 0.02 -0.04 1.64 1.61 2qecA1 LEU 179 HG 0.15 0.19 -0.44 -0.04 1.64 1.50 2qecA1 LEU 179 HD13 0.20 -0.03 -0.03 -0.04 0.93 1.03 2qecA1 LEU 179 HD23 -0.15 -0.01 -0.02 -0.04 0.89 0.67 2qecA1 GLY 180 H -0.07 0.38 0.25 -0.55 8.43 8.44 2qecA1 GLY 180 HA2 -0.09 -0.02 0.23 -0.51 4.01 3.62 2qecA1 GLY 180 HA3 0.00 0.14 0.60 -0.51 4.01 4.24 2qecA1 TYR 181 H 0.15 0.11 0.14 -0.55 8.29 8.13 2qecA1 TYR 181 HA -0.05 0.26 0.83 -0.75 4.56 4.85 2qecA1 TYR 181 HB2 -0.02 -0.05 0.07 -0.04 3.06 3.02 2qecA1 TYR 181 HB3 -0.05 0.06 -0.09 -0.04 2.98 2.86 2qecA1 TYR 181 HD2 -0.02 0.04 -0.29 -0.04 7.15 6.84 2qecA1 TYR 181 HE2 -0.01 0.01 -0.13 -0.04 6.85 6.68 2qecA1 ILE 182 H -0.04 0.59 0.31 -0.55 8.25 8.56 2qecA1 ILE 182 HA -0.45 0.16 0.78 -0.75 4.18 3.92 2qecA1 ILE 182 HB -0.19 -0.08 0.15 -0.04 1.89 1.72 2qecA1 ILE 182 HG12 -0.92 0.03 -0.02 -0.04 1.49 0.54 2qecA1 ILE 182 HG13 -0.22 -0.02 -0.07 -0.04 1.21 0.86 2qecA1 ILE 182 HG23 -0.64 0.03 -0.13 -0.04 0.93 0.15 2qecA1 ILE 182 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 2qecA1 PRO 183 HA -0.02 0.01 0.45 -0.51 4.44 4.37 2qecA1 PRO 183 HB2 0.05 -0.00 -0.05 -0.04 2.28 2.24 2qecA1 PRO 183 HB3 0.02 0.01 0.04 -0.04 2.02 2.06 2qecA1 PRO 183 HG2 0.14 0.01 0.06 -0.04 2.03 2.20 2qecA1 PRO 183 HG3 0.05 0.04 0.06 -0.04 2.03 2.14 2qecA1 PRO 183 HD2 -0.27 0.07 0.19 -0.04 3.68 3.63 2qecA1 PRO 183 HD3 -0.10 0.27 0.25 -0.04 3.65 4.03 2qecA1 SER 184 H -0.03 0.15 0.21 -0.55 8.46 8.24 2qecA1 SER 184 HA -0.03 0.14 0.85 -0.75 4.49 4.70 2qecA1 SER 184 HB2 -0.08 -0.01 -0.01 -0.04 3.95 3.81 2qecA1 SER 184 HB3 -0.05 0.01 -0.02 -0.04 3.93 3.83 2qecA1 ASP 185 H -0.03 0.19 0.15 -0.55 8.40 8.15 2qecA1 ASP 185 HA -0.02 0.18 0.83 -0.75 4.63 4.87 2qecA1 ASP 185 HB2 0.01 0.03 0.07 -0.04 2.71 2.77 2qecA1 ASP 185 HB3 -0.02 0.05 0.00 -0.04 2.70 2.69 2qecA1 ASP 186 H -0.03 0.13 0.07 -0.55 8.40 8.01 2qecA1 ASP 186 HA -0.04 -0.01 0.35 -0.75 4.63 4.17 2qecA1 ASP 187 H -0.08 0.27 -0.95 -0.55 8.40 7.09 2qecA1 ASP 187 HA -0.10 0.03 0.03 -0.75 4.63 3.83 2qecA1 GLY 188 H -0.07 0.02 0.02 -0.55 8.43 7.84 2qecA1 GLY 188 HA2 -0.04 0.08 0.32 -0.51 4.01 3.85 2qecA1 GLY 188 HA3 -0.03 -0.10 0.37 -0.51 4.01 3.74 2qecA1 THR 189 H -0.02 -0.00 0.12 -0.55 8.28 7.83 2qecA1 THR 189 HA -0.03 0.03 0.23 -0.75 4.39 3.86 2qecA1 THR 189 HB 0.01 0.09 0.13 -0.04 4.32 4.51 2qecA1 THR 189 HG23 0.01 0.04 0.03 -0.04 1.22 1.26 2qecA1 PRO 190 HA 0.00 0.10 0.64 -0.51 4.44 4.67 2qecA1 PRO 190 HB2 0.01 -0.08 -0.03 -0.04 2.28 2.14 2qecA1 PRO 190 HB3 0.02 0.16 0.06 -0.04 2.02 2.22 2qecA1 PRO 190 HG2 -0.14 -0.04 0.05 -0.04 2.03 1.86 2qecA1 PRO 190 HG3 -0.06 0.06 0.10 -0.04 2.03 2.09 2qecA1 PRO 190 HD2 -0.09 -0.02 0.18 -0.04 3.68 3.70 2qecA1 PRO 190 HD3 -0.06 0.17 0.07 -0.04 3.65 3.79 2qecA1 GLU 191 H 0.02 0.18 0.18 -0.55 8.60 8.44 2qecA1 GLU 191 HA 0.05 0.25 0.81 -0.75 4.29 4.65 2qecA1 GLU 191 HB2 -0.02 -0.04 0.03 -0.04 2.09 2.01 2qecA1 GLU 191 HB3 -0.03 -0.03 -0.22 -0.04 1.99 1.67 2qecA1 GLU 191 HG2 -0.00 0.01 -0.14 -0.04 2.34 2.17 2qecA1 GLU 191 HG3 -0.02 0.04 -0.03 -0.04 2.34 2.30 2qecA1 LEU 192 H -0.04 0.59 0.19 -0.55 8.37 8.57 2qecA1 LEU 192 HA -0.47 0.17 0.74 -0.75 4.35 4.04 2qecA1 LEU 192 HB2 -0.46 -0.02 -0.04 -0.04 1.64 1.08 2qecA1 LEU 192 HB3 -0.15 -0.10 0.17 -0.04 1.64 1.52 2qecA1 LEU 192 HG -0.21 0.10 -0.17 -0.04 1.64 1.33 2qecA1 LEU 192 HD13 -0.73 0.05 -0.17 -0.04 0.93 0.05 2qecA1 LEU 192 HD23 -0.14 -0.02 -0.07 -0.04 0.89 0.62 2qecA1 ALA 193 H -0.15 0.52 0.23 -0.55 8.40 8.46 2qecA1 ALA 193 HA -0.24 0.23 0.62 -0.75 4.34 4.20 2qecA1 ALA 193 HB3 0.07 0.00 0.13 -0.04 1.41 1.57 2qecA1 TRP 195 HA 0.17 0.09 0.45 -0.75 4.62 4.58 2qecA1 TRP 195 HB2 0.10 -0.08 -0.00 -0.04 3.23 3.21 2qecA1 TRP 195 HB3 0.06 -0.01 0.09 -0.04 3.23 3.33 2qecA1 TRP 195 HD1 0.00 -0.02 -0.14 -0.04 7.22 7.02 2qecA1 TRP 195 HE1 -0.03 -0.02 -0.05 -0.04 10.20 10.07 2qecA1 TRP 195 HE3 0.18 -0.06 -0.03 -0.04 7.59 7.64 2qecA1 TRP 195 HZ2 0.04 -0.01 -0.06 -0.04 7.44 7.37 2qecA1 TRP 195 HZ3 -0.27 -0.00 -0.13 -0.04 7.13 6.69 2qecA1 TRP 195 HH2 0.23 0.12 -0.25 -0.04 7.19 7.25 2qecA1 LYS 196 H -0.43 0.55 0.29 -0.55 8.42 8.28 2qecA1 LYS 196 HA -0.43 0.33 0.97 -0.75 4.32 4.43 2qecA1 LYS 196 HB2 -2.07 -0.10 -0.08 -0.04 1.87 -0.41 2qecA1 LYS 196 HB3 -0.85 -0.15 0.18 -0.04 1.79 0.93 2qecA1 LYS 196 HG2 -0.40 0.11 -0.16 -0.04 1.46 0.97 2qecA1 LYS 196 HG3 -0.40 0.16 -0.03 -0.04 1.46 1.15 2qecA1 LYS 196 HD2 -0.55 -0.02 -0.13 -0.04 1.69 0.95 2qecA1 LYS 196 HD3 -0.38 -0.11 -0.05 -0.04 1.68 1.10 2qecA1 LYS 196 HE2 -0.15 0.02 0.06 -0.04 2.99 2.87 2qecA1 LYS 196 HE3 -0.12 -0.10 0.01 -0.04 2.99 2.73 2qecA1 PRO 197 HA -0.47 0.02 0.29 -0.51 4.44 3.78 2qecA1 PRO 197 HB2 0.04 0.18 0.02 -0.04 2.28 2.48 2qecA1 PRO 197 HB3 0.25 -0.06 0.08 -0.04 2.02 2.24 2qecA1 PRO 197 HG2 -0.02 -0.01 0.05 -0.04 2.03 2.01 2qecA1 PRO 197 HG3 0.08 -0.03 0.09 -0.04 2.03 2.12 2qecA1 PRO 197 HD2 -0.16 0.15 0.25 -0.04 3.68 3.88 2qecA1 PRO 197 HD3 -0.05 0.26 0.34 -0.04 3.65 4.16 2qecA1 PRO 198 HA -0.06 0.25 0.37 -0.51 4.44 4.48 2qecA1 PRO 198 HB2 0.04 0.08 0.15 -0.04 2.28 2.51 2qecA1 PRO 198 HB3 0.04 -0.13 0.20 -0.04 2.02 2.08 2qecA1 PRO 198 HG2 0.08 0.04 0.03 -0.04 2.03 2.14 2qecA1 PRO 198 HG3 0.16 -0.02 0.09 -0.04 2.03 2.21 2qecA1 PRO 198 HD2 0.23 0.04 0.20 -0.04 3.68 4.11 2qecA1 PRO 198 HD3 0.07 0.10 0.17 -0.04 3.65 3.95 2qecA1 ALA 199 H -0.01 0.47 0.21 -0.55 8.40 8.52 2qecA1 ALA 199 HA -0.01 0.13 0.36 -0.75 4.34 4.06 2qecA1 ALA 199 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.47 2qecA1 PRO 201 HA 0.01 -0.12 0.12 -0.51 4.44 3.94 2qecA1 PRO 201 HB2 0.01 0.07 -0.06 -0.04 2.28 2.26 2qecA1 PRO 201 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 2qecA1 PRO 201 HG2 0.01 -0.03 0.06 -0.04 2.03 2.02 2qecA1 PRO 201 HG3 0.01 -0.02 0.04 -0.04 2.03 2.02 2qecA1 PRO 201 HD2 0.01 -0.02 -0.06 -0.04 3.68 3.56 2qecA1 PRO 201 HD3 0.02 0.06 -0.12 -0.04 3.65 3.57 2qecA1 THR 202 H 0.01 0.08 0.05 -0.55 8.28 7.88 2qecA1 THR 202 HA 0.00 0.07 0.25 -0.75 4.39 3.96 2qecA1 THR 202 HB 0.01 -0.05 0.08 -0.04 4.32 4.31 2qecA1 THR 202 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.07 2qecA1 VAL 203 H 0.01 0.19 -0.22 -0.55 8.24 7.67 2qecA1 VAL 203 HA 0.01 0.22 0.44 -0.75 4.13 4.04 2qecA1 VAL 203 HB 0.00 0.12 -0.13 -0.04 2.12 2.08 2qecA1 VAL 203 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.82 2qecA1 VAL 203 HG23 0.00 -0.00 0.02 -0.04 0.95 0.94