============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 10 1.000 13.076 1.891 30.822 -99.200 -91.000 PHE 16 1.000 -3.551 4.876 34.675 -99.200 -91.000 PHE 26 1.000 17.307 0.002 33.294 -99.200 -91.000 HIS 28 0.900 13.621 -5.270 42.349 -99.200 -91.000 PHE 39 1.000 21.903 2.644 34.558 -99.200 -91.000 PHE 45 1.000 9.864 11.662 30.963 -99.200 -91.000 TYR 50 0.840 -4.729 11.075 25.764 -99.200 -91.000 HIS 51 0.900 -4.234 7.706 32.167 -99.200 -91.000 HIS 58 0.900 -6.815 -1.839 39.529 -99.200 -91.000 HIS 67 0.900 6.478 -10.438 39.869 -99.200 -91.000 HIS 73 0.900 6.220 7.987 36.886 -99.200 -91.000 HIS 82 0.900 11.272 15.699 28.719 -99.200 -91.000 PHE 83 1.000 12.845 12.804 21.629 -99.200 -91.000 TYR 86 0.840 15.577 11.354 30.340 -99.200 -91.000 TYR 88 0.840 21.021 3.665 25.760 -99.200 -91.000 PHE 115 1.000 13.267 -2.442 28.434 -99.200 -91.000 TRP 118 1.040 19.344 -3.616 24.748 -99.200 -91.000 TRP6 118 1.020 18.269 -1.532 24.358 -99.200 -91.000 TRP 133 1.040 -7.409 0.568 28.812 -99.200 -91.000 TRP6 133 1.020 -7.026 1.514 30.947 -99.200 -91.000 TYR 134 0.840 -9.552 -1.429 25.305 -99.200 -91.000 PHE 140 1.000 -2.087 -4.123 33.545 -99.200 -91.000 TYR 142 0.840 4.573 -12.230 27.808 -99.200 -91.000 PHE 144 1.000 7.869 -8.003 37.543 -99.200 -91.000 TYR 149 0.840 14.992 -12.461 28.148 -99.200 -91.000 PHE 150 1.000 12.232 -7.384 26.015 -99.200 -91.000 PHE 154 1.000 19.936 -0.179 28.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1qA1 ILE 2 HA -0.01 -0.08 0.17 -0.75 4.18 3.51 1d1qA1 ILE 2 HB -0.01 0.01 -0.01 -0.04 1.89 1.84 1d1qA1 ILE 2 HG12 -0.01 -0.02 0.04 -0.04 1.49 1.47 1d1qA1 ILE 2 HG13 -0.01 0.05 -0.02 -0.04 1.21 1.19 1d1qA1 ILE 2 HG23 -0.01 -0.03 -0.45 -0.04 0.93 0.40 1d1qA1 ILE 2 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 1d1qA1 GLU 3 H -0.01 0.06 0.09 -0.55 8.60 8.20 1d1qA1 GLU 3 HA -0.00 0.18 0.72 -0.75 4.29 4.43 1d1qA1 GLU 3 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 1d1qA1 GLU 3 HB3 -0.00 0.03 0.08 -0.04 1.99 2.05 1d1qA1 GLU 3 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.30 1d1qA1 GLU 3 HG3 -0.00 0.06 -0.05 -0.04 2.34 2.31 1d1qA1 LYS 4 H -0.01 -0.04 -0.15 -0.55 8.42 7.67 1d1qA1 LYS 4 HA -0.02 0.26 0.82 -0.75 4.32 4.63 1d1qA1 LYS 4 HB2 -0.02 -0.11 0.13 -0.04 1.87 1.83 1d1qA1 LYS 4 HB3 -0.03 0.07 0.12 -0.04 1.79 1.91 1d1qA1 LYS 4 HG2 -0.01 -0.13 -0.15 -0.04 1.46 1.12 1d1qA1 LYS 4 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.38 1d1qA1 LYS 4 HD2 -0.02 0.09 0.07 -0.04 1.69 1.79 1d1qA1 LYS 4 HD3 -0.01 0.11 -0.11 -0.04 1.68 1.63 1d1qA1 LYS 4 HE2 -0.01 -0.14 -0.03 -0.04 2.99 2.78 1d1qA1 LYS 4 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 1d1qA1 PRO 5 HA -0.02 -0.02 0.33 -0.51 4.44 4.22 1d1qA1 PRO 5 HB2 -0.01 0.06 -0.08 -0.04 2.28 2.21 1d1qA1 PRO 5 HB3 -0.01 0.04 0.01 -0.04 2.02 2.01 1d1qA1 PRO 5 HG2 -0.01 0.01 -0.06 -0.04 2.03 1.93 1d1qA1 PRO 5 HG3 -0.01 0.03 -0.04 -0.04 2.03 1.98 1d1qA1 PRO 5 HD2 -0.01 0.21 -0.03 -0.04 3.68 3.81 1d1qA1 PRO 5 HD3 -0.01 0.15 -0.50 -0.04 3.65 3.25 1d1qA1 LYS 6 H -0.02 0.04 0.11 -0.55 8.42 7.99 1d1qA1 LYS 6 HA -0.10 0.24 0.42 -0.75 4.32 4.13 1d1qA1 LYS 6 HB2 -0.01 -0.10 0.05 -0.04 1.87 1.77 1d1qA1 LYS 6 HB3 -0.00 -0.06 -0.35 -0.04 1.79 1.34 1d1qA1 LYS 6 HG2 -0.03 0.26 -0.06 -0.04 1.46 1.59 1d1qA1 LYS 6 HG3 -0.01 -0.09 0.01 -0.04 1.46 1.33 1d1qA1 LYS 6 HD2 0.01 -0.12 -0.09 -0.04 1.69 1.45 1d1qA1 LYS 6 HD3 0.03 0.16 -0.33 -0.04 1.68 1.50 1d1qA1 LYS 6 HE2 0.01 0.23 0.06 -0.04 2.99 3.25 1d1qA1 LYS 6 HE3 0.00 -0.08 0.01 -0.04 2.99 2.88 1d1qA1 ILE 7 H -0.22 0.81 0.37 -0.55 8.25 8.66 1d1qA1 ILE 7 HA 0.06 0.09 0.63 -0.75 4.18 4.20 1d1qA1 ILE 7 HB -0.27 0.03 0.10 -0.04 1.89 1.71 1d1qA1 ILE 7 HG12 -0.20 0.21 0.09 -0.04 1.49 1.55 1d1qA1 ILE 7 HG13 0.08 -0.03 -0.03 -0.04 1.21 1.19 1d1qA1 ILE 7 HG23 0.41 -0.04 -0.15 -0.04 0.93 1.11 1d1qA1 ILE 7 HD13 0.04 -0.03 -0.31 -0.04 0.88 0.53 1d1qA1 SER 8 H 0.14 0.18 0.26 -0.55 8.46 8.50 1d1qA1 SER 8 HA 0.18 0.34 1.08 -0.75 4.49 5.34 1d1qA1 SER 8 HB2 -0.02 -0.06 0.25 -0.04 3.95 4.08 1d1qA1 SER 8 HB3 -0.16 0.04 0.15 -0.04 3.93 3.91 1d1qA1 VAL 9 H 0.19 0.75 0.37 -0.55 8.24 9.01 1d1qA1 VAL 9 HA -0.02 0.20 1.06 -0.75 4.13 4.62 1d1qA1 VAL 9 HB -0.42 -0.01 0.09 -0.04 2.12 1.74 1d1qA1 VAL 9 HG13 -1.38 -0.02 -0.19 -0.04 0.97 -0.66 1d1qA1 VAL 9 HG23 -0.05 0.02 -0.24 -0.04 0.95 0.63 1d1qA1 ALA 10 H -0.41 0.67 0.29 -0.55 8.40 8.41 1d1qA1 ALA 10 HA -0.35 0.21 0.93 -0.75 4.34 4.37 1d1qA1 ALA 10 HB3 -0.96 -0.00 -0.09 -0.04 1.41 0.31 1d1qA1 PHE 11 H -0.13 0.73 0.36 -0.55 8.34 8.74 1d1qA1 PHE 11 HA -0.26 0.26 0.92 -0.75 4.62 4.78 1d1qA1 PHE 11 HB2 -0.24 0.02 0.20 -0.04 3.15 3.08 1d1qA1 PHE 11 HB3 -0.23 -0.11 0.05 -0.04 3.06 2.73 1d1qA1 PHE 11 HD2 -0.51 0.05 -0.06 -0.04 7.28 6.72 1d1qA1 PHE 11 HE2 -1.51 0.03 -0.11 -0.04 7.38 5.75 1d1qA1 PHE 11 HZ -1.98 0.06 -0.10 -0.04 7.32 5.26 1d1qA1 ILE 12 H 0.02 0.86 0.32 -0.55 8.25 8.90 1d1qA1 ILE 12 HA 0.06 0.33 1.10 -0.75 4.18 4.91 1d1qA1 ILE 12 HB 0.00 -0.11 -0.14 -0.04 1.89 1.60 1d1qA1 ILE 12 HG12 -0.13 0.08 -0.40 -0.04 1.49 1.01 1d1qA1 ILE 12 HG13 -0.13 0.04 -0.30 -0.04 1.21 0.78 1d1qA1 ILE 12 HG23 0.02 0.01 -0.21 -0.04 0.93 0.72 1d1qA1 ILE 12 HD13 -0.13 0.04 -0.43 -0.04 0.88 0.31 1d1qA1 ALA 13 H 0.06 0.48 0.33 -0.55 8.40 8.72 1d1qA1 ALA 13 HA 0.06 0.12 0.80 -0.75 4.34 4.56 1d1qA1 ALA 13 HB3 0.05 -0.04 0.19 -0.04 1.41 1.57 1d1qA1 LEU 14 H 0.06 0.06 0.25 -0.55 8.37 8.19 1d1qA1 LEU 14 HA 0.05 0.19 0.83 -0.75 4.35 4.67 1d1qA1 LEU 14 HB2 0.06 0.06 0.12 -0.04 1.64 1.84 1d1qA1 LEU 14 HB3 0.05 -0.11 0.25 -0.04 1.64 1.80 1d1qA1 LEU 14 HG 0.13 0.01 -0.26 -0.04 1.64 1.48 1d1qA1 LEU 14 HD13 0.10 0.01 0.04 -0.04 0.93 1.04 1d1qA1 LEU 14 HD23 0.06 0.02 0.01 -0.04 0.89 0.95 1d1qA1 GLY 15 H 0.07 -0.05 0.16 -0.55 8.43 8.07 1d1qA1 GLY 15 HA2 0.16 0.23 0.58 -0.51 4.01 4.46 1d1qA1 GLY 15 HA3 0.14 0.06 0.24 -0.51 4.01 3.94 1d1qA1 ASN 16 H 0.09 -0.14 -0.18 -0.55 8.53 7.76 1d1qA1 ASN 16 HA 0.08 -0.04 0.10 -0.75 4.76 4.14 1d1qA1 ASN 16 HB2 0.13 -0.01 -0.68 -0.04 2.88 2.28 1d1qA1 ASN 16 HB3 0.16 0.22 0.13 -0.04 2.79 3.27 1d1qA1 ASN 16 HD21 -0.18 0.09 -0.40 -0.04 7.03 6.49 1d1qA1 ASN 16 HD22 0.00 -0.21 -0.23 -0.04 7.74 7.26 1d1qA1 PHE 17 H 0.15 -0.37 -0.10 -0.55 8.34 7.46 1d1qA1 PHE 17 HA 0.01 0.36 0.68 -0.75 4.62 4.92 1d1qA1 PHE 17 HB2 -0.35 0.18 -0.43 -0.04 3.15 2.51 1d1qA1 PHE 17 HB3 -0.26 -0.20 -0.06 -0.04 3.06 2.50 1d1qA1 PHE 17 HD2 -0.11 0.05 -0.07 -0.04 7.28 7.10 1d1qA1 PHE 17 HE2 0.28 0.17 -0.05 -0.04 7.38 7.74 1d1qA1 PHE 17 HZ 0.19 0.04 -0.04 -0.04 7.32 7.47 1d1qA1 CYS 18 H 0.12 -0.18 0.11 -0.55 8.50 8.01 1d1qA1 CYS 18 HA 0.09 0.28 0.99 -0.75 4.58 5.18 1d1qA1 CYS 18 HB2 0.09 -0.20 0.25 -0.04 2.97 3.07 1d1qA1 CYS 18 HB3 0.02 0.13 0.05 -0.04 2.97 3.12 1d1qA1 ARG 19 H 0.03 -0.04 0.17 -0.55 8.46 8.07 1d1qA1 ARG 19 HA -0.02 0.26 0.38 -0.75 4.34 4.21 1d1qA1 ARG 19 HB2 0.02 -0.17 0.17 -0.04 1.90 1.87 1d1qA1 ARG 19 HB3 0.01 0.14 -0.03 -0.04 1.80 1.88 1d1qA1 ARG 19 HG2 -0.05 0.16 -0.04 -0.04 1.67 1.69 1d1qA1 ARG 19 HG3 -0.07 -0.14 0.04 -0.04 1.67 1.46 1d1qA1 ARG 19 HD2 0.03 0.15 -0.08 -0.04 3.22 3.27 1d1qA1 ARG 19 HD3 -0.01 0.19 -0.39 -0.04 3.22 2.97 1d1qA1 SER 20 H 0.01 -0.14 -0.03 -0.55 8.46 7.76 1d1qA1 SER 20 HA -0.06 0.16 0.29 -0.75 4.49 4.12 1d1qA1 SER 20 HB2 0.00 0.24 -0.13 -0.04 3.95 4.02 1d1qA1 SER 20 HB3 0.03 -0.08 -0.27 -0.04 3.93 3.57 1d1qA1 PRO 21 HA -0.35 0.14 0.33 -0.51 4.44 4.05 1d1qA1 PRO 21 HB2 -0.05 0.08 -0.23 -0.04 2.28 2.03 1d1qA1 PRO 21 HB3 -0.11 0.12 -0.14 -0.04 2.02 1.85 1d1qA1 PRO 21 HG2 0.05 0.09 -0.56 -0.04 2.03 1.57 1d1qA1 PRO 21 HG3 -0.01 0.18 -0.43 -0.04 2.03 1.74 1d1qA1 PRO 21 HD2 -0.01 0.13 -0.82 -0.04 3.68 2.94 1d1qA1 PRO 21 HD3 0.00 -0.23 -0.26 -0.04 3.65 3.13 1d1qA1 MET 22 H -0.07 0.19 -0.47 -0.55 8.47 7.58 1d1qA1 MET 22 HA -0.06 0.10 0.38 -0.75 4.52 4.18 1d1qA1 MET 22 HB2 0.01 0.02 0.07 -0.04 2.15 2.21 1d1qA1 MET 22 HB3 -0.05 0.08 0.08 -0.04 2.03 2.10 1d1qA1 MET 22 HG2 -0.12 0.01 -0.20 -0.04 2.63 2.28 1d1qA1 MET 22 HG3 0.05 0.04 -0.01 -0.04 2.56 2.60 1d1qA1 MET 22 HE3 0.21 0.00 -0.01 -0.04 2.10 2.26 1d1qA1 ALA 23 H -0.18 0.44 -0.12 -0.55 8.40 7.99 1d1qA1 ALA 23 HA -0.34 0.04 0.37 -0.75 4.34 3.66 1d1qA1 ALA 23 HB3 -0.61 0.01 0.05 -0.04 1.41 0.81 1d1qA1 GLU 24 H -0.28 0.52 -0.18 -0.55 8.60 8.11 1d1qA1 GLU 24 HA -0.10 0.04 0.29 -0.75 4.29 3.76 1d1qA1 GLU 24 HB2 -0.08 -0.03 -0.19 -0.04 2.09 1.75 1d1qA1 GLU 24 HB3 -0.20 0.04 0.06 -0.04 1.99 1.85 1d1qA1 GLU 24 HG2 -0.05 0.04 -0.42 -0.04 2.34 1.87 1d1qA1 GLU 24 HG3 -0.01 0.03 -0.26 -0.04 2.34 2.07 1d1qA1 ALA 25 H -0.14 0.51 -0.21 -0.55 8.40 8.01 1d1qA1 ALA 25 HA -0.04 0.04 0.35 -0.75 4.34 3.94 1d1qA1 ALA 25 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 1d1qA1 ILE 26 H -0.17 0.64 -0.13 -0.55 8.25 8.04 1d1qA1 ILE 26 HA -0.13 0.05 0.39 -0.75 4.18 3.74 1d1qA1 ILE 26 HB -0.28 0.05 0.06 -0.04 1.89 1.69 1d1qA1 ILE 26 HG12 -0.69 0.00 -0.01 -0.04 1.49 0.75 1d1qA1 ILE 26 HG13 -0.27 0.03 0.03 -0.04 1.21 0.96 1d1qA1 ILE 26 HG23 -0.31 -0.01 -0.25 -0.04 0.93 0.32 1d1qA1 ILE 26 HD13 -0.80 -0.02 -0.06 -0.04 0.88 -0.05 1d1qA1 PHE 27 H -0.10 0.64 -0.16 -0.55 8.34 8.16 1d1qA1 PHE 27 HA -0.16 -0.00 0.36 -0.75 4.62 4.07 1d1qA1 PHE 27 HB2 -0.44 0.04 0.09 -0.04 3.15 2.80 1d1qA1 PHE 27 HB3 -0.16 0.05 0.08 -0.04 3.06 2.99 1d1qA1 PHE 27 HD2 -0.14 -0.01 -0.09 -0.04 7.28 6.99 1d1qA1 PHE 27 HE2 -0.68 0.04 -0.06 -0.04 7.38 6.64 1d1qA1 PHE 27 HZ -0.32 0.05 -0.12 -0.04 7.32 6.90 1d1qA1 LYS 28 H 0.01 0.64 -0.15 -0.55 8.42 8.36 1d1qA1 LYS 28 HA -0.14 0.01 0.40 -0.75 4.32 3.83 1d1qA1 LYS 28 HB2 -0.01 0.14 0.14 -0.04 1.87 2.11 1d1qA1 LYS 28 HB3 -0.02 -0.05 -0.01 -0.04 1.79 1.67 1d1qA1 LYS 28 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.41 1d1qA1 LYS 28 HG3 0.04 0.06 0.04 -0.04 1.46 1.56 1d1qA1 LYS 28 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.54 1d1qA1 LYS 28 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1d1qA1 LYS 28 HE2 0.03 -0.03 0.06 -0.04 2.99 3.01 1d1qA1 LYS 28 HE3 0.03 0.02 -0.01 -0.04 2.99 3.00 1d1qA1 HIS 29 H 0.03 0.52 -0.21 -0.55 8.41 8.20 1d1qA1 HIS 29 HA -0.06 -0.02 0.44 -0.75 4.63 4.23 1d1qA1 HIS 29 HB2 -0.04 0.05 0.16 -0.04 3.26 3.39 1d1qA1 HIS 29 HB3 -0.09 0.14 0.23 -0.04 3.20 3.44 1d1qA1 HIS 29 HD2 -0.03 -0.02 -0.11 -0.04 6.97 6.77 1d1qA1 HIS 29 HE1 0.02 0.07 0.03 -0.04 7.75 7.82 1d1qA1 GLU 30 H -0.12 0.64 -0.08 -0.55 8.60 8.50 1d1qA1 GLU 30 HA -0.19 0.01 0.45 -0.75 4.29 3.80 1d1qA1 GLU 30 HB2 -0.33 0.09 0.08 -0.04 2.09 1.88 1d1qA1 GLU 30 HB3 -0.20 -0.03 -0.05 -0.04 1.99 1.67 1d1qA1 GLU 30 HG2 -0.06 0.14 0.04 -0.04 2.34 2.42 1d1qA1 GLU 30 HG3 -0.11 -0.06 -0.02 -0.04 2.34 2.11 1d1qA1 VAL 31 H -0.37 0.58 -0.22 -0.55 8.24 7.67 1d1qA1 VAL 31 HA -0.23 0.04 0.39 -0.75 4.13 3.57 1d1qA1 VAL 31 HB -0.31 0.15 0.15 -0.04 2.12 2.07 1d1qA1 VAL 31 HG13 -0.06 -0.02 -0.32 -0.04 0.97 0.52 1d1qA1 VAL 31 HG23 -0.99 0.05 -0.06 -0.04 0.95 -0.09 1d1qA1 GLU 32 H -0.17 0.60 -0.12 -0.55 8.60 8.37 1d1qA1 GLU 32 HA -0.07 -0.06 0.38 -0.75 4.29 3.79 1d1qA1 GLU 32 HB2 -0.14 0.14 0.20 -0.04 2.09 2.25 1d1qA1 GLU 32 HB3 -0.08 -0.04 0.02 -0.04 1.99 1.85 1d1qA1 GLU 32 HG2 -0.03 -0.06 0.03 -0.04 2.34 2.24 1d1qA1 GLU 32 HG3 -0.06 -0.00 0.05 -0.04 2.34 2.28 1d1qA1 LYS 33 H -0.23 0.56 -0.08 -0.55 8.42 8.12 1d1qA1 LYS 33 HA -0.13 0.01 0.42 -0.75 4.32 3.86 1d1qA1 LYS 33 HB2 -0.20 0.07 0.15 -0.04 1.87 1.85 1d1qA1 LYS 33 HB3 -0.12 -0.04 0.00 -0.04 1.79 1.59 1d1qA1 LYS 33 HG2 -0.20 -0.05 0.06 -0.04 1.46 1.22 1d1qA1 LYS 33 HG3 -0.53 0.09 0.09 -0.04 1.46 1.06 1d1qA1 LYS 33 HD2 -0.22 -0.01 -0.03 -0.04 1.69 1.38 1d1qA1 LYS 33 HD3 -0.29 -0.01 -0.10 -0.04 1.68 1.24 1d1qA1 LYS 33 HE2 -0.06 -0.00 -0.02 -0.04 2.99 2.87 1d1qA1 LYS 33 HE3 -0.07 -0.00 -0.00 -0.04 2.99 2.88 1d1qA1 ALA 34 H -0.11 0.38 -0.42 -0.55 8.40 7.71 1d1qA1 ALA 34 HA -0.05 0.11 0.67 -0.75 4.34 4.32 1d1qA1 ALA 34 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.39 1d1qA1 ASN 35 H -0.05 0.41 -0.47 -0.55 8.53 7.87 1d1qA1 ASN 35 HA -0.02 -0.02 0.36 -0.75 4.76 4.33 1d1qA1 ASN 35 HB2 -0.01 0.19 -0.05 -0.04 2.88 2.97 1d1qA1 ASN 35 HB3 -0.01 -0.10 0.23 -0.04 2.79 2.87 1d1qA1 ASN 35 HD21 -0.02 -0.04 0.03 -0.04 7.03 6.97 1d1qA1 ASN 35 HD22 -0.02 -0.07 0.08 -0.04 7.74 7.70 1d1qA1 LEU 36 H -0.00 0.62 -0.09 -0.55 8.37 8.35 1d1qA1 LEU 36 HA 0.05 0.23 0.90 -0.75 4.35 4.77 1d1qA1 LEU 36 HB2 0.11 -0.02 0.04 -0.04 1.64 1.73 1d1qA1 LEU 36 HB3 0.19 -0.04 0.14 -0.04 1.64 1.89 1d1qA1 LEU 36 HG 0.01 0.17 -0.34 -0.04 1.64 1.44 1d1qA1 LEU 36 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 1d1qA1 LEU 36 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 1d1qA1 GLU 37 H 0.04 0.15 -0.24 -0.55 8.60 8.00 1d1qA1 GLU 37 HA 0.14 0.06 0.31 -0.75 4.29 4.05 1d1qA1 GLU 37 HB2 0.04 -0.02 0.03 -0.04 2.09 2.10 1d1qA1 GLU 37 HB3 0.05 0.06 -0.01 -0.04 1.99 2.05 1d1qA1 GLU 37 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 1d1qA1 GLU 37 HG3 0.01 -0.01 -0.05 -0.04 2.34 2.25 1d1qA1 ASN 38 H 0.05 0.11 -0.27 -0.55 8.53 7.87 1d1qA1 ASN 38 HA 0.04 0.07 0.36 -0.75 4.76 4.47 1d1qA1 ASN 38 HB2 0.01 0.04 -0.01 -0.04 2.88 2.87 1d1qA1 ASN 38 HB3 0.02 -0.04 0.07 -0.04 2.79 2.80 1d1qA1 ASN 38 HD21 0.01 0.08 -0.01 -0.04 7.03 7.07 1d1qA1 ASN 38 HD22 -0.00 0.05 -0.21 -0.04 7.74 7.53 1d1qA1 ARG 39 H 0.06 0.46 -0.48 -0.55 8.46 7.95 1d1qA1 ARG 39 HA -0.13 0.17 0.66 -0.75 4.34 4.29 1d1qA1 ARG 39 HB2 -0.23 0.09 0.06 -0.04 1.90 1.78 1d1qA1 ARG 39 HB3 -0.37 -0.02 0.14 -0.04 1.80 1.51 1d1qA1 ARG 39 HG2 -0.01 -0.11 -0.05 -0.04 1.67 1.46 1d1qA1 ARG 39 HG3 -0.04 0.00 0.02 -0.04 1.67 1.62 1d1qA1 ARG 39 HD2 -0.06 0.03 -0.16 -0.04 3.22 3.00 1d1qA1 ARG 39 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.06 1d1qA1 PHE 40 H 0.14 0.54 -0.19 -0.55 8.34 8.28 1d1qA1 PHE 40 HA 0.08 0.13 1.14 -0.75 4.62 5.21 1d1qA1 PHE 40 HB2 0.06 0.01 0.00 -0.04 3.15 3.18 1d1qA1 PHE 40 HB3 0.09 -0.03 -0.21 -0.04 3.06 2.87 1d1qA1 PHE 40 HD2 0.09 0.10 -0.15 -0.04 7.28 7.28 1d1qA1 PHE 40 HE2 0.17 -0.04 -0.12 -0.04 7.38 7.35 1d1qA1 PHE 40 HZ 0.33 -0.02 -0.12 -0.04 7.32 7.47 1d1qA1 ASN 41 H 0.15 0.68 0.05 -0.55 8.53 8.87 1d1qA1 ASN 41 HA 0.06 0.10 0.63 -0.75 4.76 4.80 1d1qA1 ASN 41 HB2 0.02 0.03 -0.08 -0.04 2.88 2.81 1d1qA1 ASN 41 HB3 0.04 -0.03 -0.06 -0.04 2.79 2.70 1d1qA1 ASN 41 HD21 -0.05 -0.03 -0.02 -0.04 7.03 6.89 1d1qA1 ASN 41 HD22 -0.04 0.06 -0.03 -0.04 7.74 7.69 1d1qA1 LYS 42 H 0.08 0.12 0.20 -0.55 8.42 8.27 1d1qA1 LYS 42 HA 0.09 0.24 0.91 -0.75 4.32 4.80 1d1qA1 LYS 42 HB2 -0.04 -0.05 0.08 -0.04 1.87 1.82 1d1qA1 LYS 42 HB3 0.12 -0.01 -0.05 -0.04 1.79 1.81 1d1qA1 LYS 42 HG2 0.01 0.05 -0.09 -0.04 1.46 1.38 1d1qA1 LYS 42 HG3 -0.05 -0.02 -0.07 -0.04 1.46 1.28 1d1qA1 LYS 42 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.51 1d1qA1 LYS 42 HD3 -0.08 0.00 -0.04 -0.04 1.68 1.52 1d1qA1 LYS 42 HE2 -1.07 -0.08 -0.05 -0.04 2.99 1.75 1d1qA1 LYS 42 HE3 -0.56 -0.06 -0.04 -0.04 2.99 2.30 1d1qA1 ILE 43 H 0.10 0.29 0.14 -0.55 8.25 8.24 1d1qA1 ILE 43 HA 0.06 0.23 0.89 -0.75 4.18 4.61 1d1qA1 ILE 43 HB 0.06 -0.01 0.12 -0.04 1.89 2.01 1d1qA1 ILE 43 HG12 0.03 0.01 -0.04 -0.04 1.49 1.45 1d1qA1 ILE 43 HG13 0.12 -0.02 -0.54 -0.04 1.21 0.74 1d1qA1 ILE 43 HG23 0.13 -0.02 -0.09 -0.04 0.93 0.90 1d1qA1 ILE 43 HD13 -0.25 0.01 -0.13 -0.04 0.88 0.46 1d1qA1 ASP 44 H -0.01 0.65 0.38 -0.55 8.40 8.87 1d1qA1 ASP 44 HA -0.05 0.22 0.99 -0.75 4.63 5.04 1d1qA1 ASP 44 HB2 0.08 -0.01 -0.06 -0.04 2.71 2.68 1d1qA1 ASP 44 HB3 -0.44 0.02 0.02 -0.04 2.70 2.26 1d1qA1 SER 45 H -0.31 0.31 0.21 -0.55 8.46 8.12 1d1qA1 SER 45 HA -0.06 0.21 0.92 -0.75 4.49 4.80 1d1qA1 SER 45 HB2 -0.14 -0.15 -0.16 -0.04 3.95 3.47 1d1qA1 SER 45 HB3 -0.18 0.04 -0.12 -0.04 3.93 3.63 1d1qA1 PHE 46 H 0.10 0.65 0.35 -0.55 8.34 8.89 1d1qA1 PHE 46 HA 0.04 0.28 0.78 -0.75 4.62 4.97 1d1qA1 PHE 46 HB2 -0.12 -0.06 -0.17 -0.04 3.15 2.75 1d1qA1 PHE 46 HB3 -0.04 -0.04 0.02 -0.04 3.06 2.96 1d1qA1 PHE 46 HD2 -0.18 -0.03 -0.52 -0.04 7.28 6.50 1d1qA1 PHE 46 HE2 -0.42 0.02 -0.18 -0.04 7.38 6.76 1d1qA1 PHE 46 HZ -0.18 0.04 -0.13 -0.04 7.32 7.01 1d1qA1 GLY 47 H 0.21 0.57 0.43 -0.55 8.43 9.09 1d1qA1 GLY 47 HA2 0.08 -0.03 0.79 -0.51 4.01 4.35 1d1qA1 GLY 47 HA3 0.09 0.02 -0.03 -0.51 4.01 3.58 1d1qA1 THR 48 H 0.04 0.30 0.42 -0.55 8.28 8.49 1d1qA1 THR 48 HA 0.02 0.15 0.66 -0.75 4.39 4.46 1d1qA1 THR 48 HB 0.01 0.06 0.07 -0.04 4.32 4.42 1d1qA1 THR 48 HG23 0.04 0.02 0.01 -0.04 1.22 1.25 1d1qA1 SER 49 H -0.04 0.30 0.12 -0.55 8.46 8.29 1d1qA1 SER 49 HA -0.26 0.23 0.68 -0.75 4.49 4.38 1d1qA1 SER 49 HB2 -1.34 -0.01 0.14 -0.04 3.95 2.70 1d1qA1 SER 49 HB3 -0.23 -0.02 0.07 -0.04 3.93 3.71 1d1qA1 ASN 50 H -0.51 0.18 0.12 -0.55 8.53 7.78 1d1qA1 ASN 50 HA -0.07 0.22 0.81 -0.75 4.76 4.97 1d1qA1 ASN 50 HB2 -0.05 0.03 0.15 -0.04 2.88 2.97 1d1qA1 ASN 50 HB3 -0.08 0.07 -0.01 -0.04 2.79 2.73 1d1qA1 ASN 50 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.96 1d1qA1 ASN 50 HD22 -0.03 0.03 0.01 -0.04 7.74 7.71 1d1qA1 TYR 51 H -0.48 0.02 -0.16 -0.55 8.29 7.11 1d1qA1 TYR 51 HA -0.19 0.14 0.33 -0.75 4.56 4.08 1d1qA1 TYR 51 HB2 -0.14 -0.07 -0.01 -0.04 3.06 2.79 1d1qA1 TYR 51 HB3 -0.42 0.06 0.05 -0.04 2.98 2.64 1d1qA1 TYR 51 HD2 -0.08 0.01 -0.03 -0.04 7.15 7.00 1d1qA1 TYR 51 HE2 -0.04 0.03 -0.00 -0.04 6.85 6.79 1d1qA1 HIS 52 H 0.03 0.08 -0.45 -0.55 8.41 7.52 1d1qA1 HIS 52 HA -0.12 0.26 0.81 -0.75 4.63 4.83 1d1qA1 HIS 52 HB2 -0.03 0.24 -0.07 -0.04 3.26 3.36 1d1qA1 HIS 52 HB3 -0.13 0.04 0.07 -0.04 3.20 3.13 1d1qA1 HIS 52 HD2 -0.11 -0.14 -0.16 -0.04 6.97 6.51 1d1qA1 HIS 52 HE1 -0.66 0.02 -0.05 -0.04 7.75 7.01 1d1qA1 VAL 53 H -0.01 0.37 -0.23 -0.55 8.24 7.82 1d1qA1 VAL 53 HA 0.04 0.02 0.17 -0.75 4.13 3.61 1d1qA1 VAL 53 HB -0.00 0.09 0.13 -0.04 2.12 2.30 1d1qA1 VAL 53 HG13 0.02 0.03 -0.11 -0.04 0.97 0.86 1d1qA1 VAL 53 HG23 0.02 -0.07 -0.02 -0.04 0.95 0.84 1d1qA1 GLY 54 H 0.01 0.62 0.25 -0.55 8.43 8.76 1d1qA1 GLY 54 HA2 -0.01 0.01 0.35 -0.51 4.01 3.85 1d1qA1 GLY 54 HA3 0.01 0.11 0.56 -0.51 4.01 4.18 1d1qA1 GLU 55 H 0.08 0.45 -0.22 -0.55 8.60 8.36 1d1qA1 GLU 55 HA 0.09 0.14 0.78 -0.75 4.29 4.55 1d1qA1 GLU 55 HB2 0.22 0.02 0.06 -0.04 2.09 2.36 1d1qA1 GLU 55 HB3 0.26 0.03 0.07 -0.04 1.99 2.31 1d1qA1 GLU 55 HG2 0.08 -0.00 -0.07 -0.04 2.34 2.30 1d1qA1 GLU 55 HG3 0.05 0.09 -0.27 -0.04 2.34 2.17 1d1qA1 SER 56 H 0.14 0.06 0.21 -0.55 8.46 8.32 1d1qA1 SER 56 HA 0.09 0.43 0.68 -0.75 4.49 4.95 1d1qA1 SER 56 HB2 0.09 -0.08 0.16 -0.04 3.95 4.09 1d1qA1 SER 56 HB3 0.07 0.04 0.09 -0.04 3.93 4.08 1d1qA1 PRO 57 HA -0.07 0.03 0.44 -0.51 4.44 4.34 1d1qA1 PRO 57 HB2 -0.07 -0.01 -0.10 -0.04 2.28 2.07 1d1qA1 PRO 57 HB3 -0.05 -0.01 0.02 -0.04 2.02 1.94 1d1qA1 PRO 57 HG2 0.04 0.02 -0.10 -0.04 2.03 1.95 1d1qA1 PRO 57 HG3 0.13 0.02 -0.08 -0.04 2.03 2.06 1d1qA1 PRO 57 HD2 0.04 0.08 0.12 -0.04 3.68 3.87 1d1qA1 PRO 57 HD3 0.10 0.37 0.28 -0.04 3.65 4.35 1d1qA1 ASP 58 H -0.82 0.56 0.25 -0.55 8.40 7.85 1d1qA1 ASP 58 HA -0.72 0.10 0.41 -0.75 4.63 3.67 1d1qA1 ASP 58 HB2 -0.85 0.00 -0.00 -0.04 2.71 1.82 1d1qA1 ASP 58 HB3 -0.24 -0.10 0.14 -0.04 2.70 2.46 1d1qA1 HIS 59 H 0.04 0.19 0.19 -0.55 8.41 8.29 1d1qA1 HIS 59 HA -0.11 0.16 0.37 -0.75 4.63 4.29 1d1qA1 HIS 59 HB2 -0.08 0.06 0.11 -0.04 3.26 3.31 1d1qA1 HIS 59 HB3 -0.05 0.08 0.16 -0.04 3.20 3.35 1d1qA1 HIS 59 HD2 -0.06 0.00 0.08 -0.04 6.97 6.95 1d1qA1 HIS 59 HE1 -0.13 0.02 -0.03 -0.04 7.75 7.57 1d1qA1 ARG 60 H -0.87 0.04 -0.33 -0.55 8.46 6.75 1d1qA1 ARG 60 HA -0.56 0.13 0.42 -0.75 4.34 3.58 1d1qA1 ARG 60 HB2 -1.79 -0.04 -0.00 -0.04 1.90 0.03 1d1qA1 ARG 60 HB3 -1.54 -0.00 -0.04 -0.04 1.80 0.17 1d1qA1 ARG 60 HG2 -0.61 0.03 -0.01 -0.04 1.67 1.04 1d1qA1 ARG 60 HG3 -1.38 -0.02 -0.03 -0.04 1.67 0.20 1d1qA1 ARG 60 HD2 -0.58 -0.05 -0.14 -0.04 3.22 2.42 1d1qA1 ARG 60 HD3 -0.37 0.07 -0.03 -0.04 3.22 2.85 1d1qA1 THR 61 H -0.35 0.15 -0.17 -0.55 8.28 7.36 1d1qA1 THR 61 HA 0.08 0.04 0.44 -0.75 4.39 4.20 1d1qA1 THR 61 HB -0.07 0.14 0.15 -0.04 4.32 4.50 1d1qA1 THR 61 HG23 0.01 0.00 -0.20 -0.04 1.22 0.99 1d1qA1 VAL 62 H -0.13 0.45 -0.25 -0.55 8.24 7.76 1d1qA1 VAL 62 HA -0.03 0.07 0.35 -0.75 4.13 3.76 1d1qA1 VAL 62 HB -0.04 0.05 0.07 -0.04 2.12 2.16 1d1qA1 VAL 62 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 1d1qA1 VAL 62 HG23 -0.04 0.04 -0.14 -0.04 0.95 0.77 1d1qA1 SER 63 H -0.12 0.57 -0.12 -0.55 8.46 8.25 1d1qA1 SER 63 HA -0.05 0.05 0.40 -0.75 4.49 4.14 1d1qA1 SER 63 HB2 -0.15 -0.01 0.17 -0.04 3.95 3.92 1d1qA1 SER 63 HB3 -0.08 -0.03 0.01 -0.04 3.93 3.79 1d1qA1 ILE 64 H -0.08 0.49 -0.22 -0.55 8.25 7.89 1d1qA1 ILE 64 HA -0.03 0.02 0.40 -0.75 4.18 3.82 1d1qA1 ILE 64 HB 0.05 0.07 0.11 -0.04 1.89 2.08 1d1qA1 ILE 64 HG12 -0.07 0.15 0.06 -0.04 1.49 1.59 1d1qA1 ILE 64 HG13 0.12 -0.17 -0.19 -0.04 1.21 0.93 1d1qA1 ILE 64 HG23 -0.03 0.01 -0.19 -0.04 0.93 0.68 1d1qA1 ILE 64 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.84 1d1qA1 CYS 65 H 0.01 0.53 -0.14 -0.55 8.50 8.36 1d1qA1 CYS 65 HA 0.09 -0.02 0.37 -0.75 4.58 4.27 1d1qA1 CYS 65 HB2 0.01 0.04 0.15 -0.04 2.97 3.13 1d1qA1 CYS 65 HB3 0.02 0.34 -0.04 -0.04 2.97 3.25 1d1qA1 LYS 66 H -0.02 0.59 -0.14 -0.55 8.42 8.30 1d1qA1 LYS 66 HA -0.02 0.02 0.35 -0.75 4.32 3.92 1d1qA1 LYS 66 HB2 -0.02 0.04 0.10 -0.04 1.87 1.95 1d1qA1 LYS 66 HB3 -0.04 0.07 0.12 -0.04 1.79 1.90 1d1qA1 LYS 66 HG2 -0.03 0.00 -0.13 -0.04 1.46 1.26 1d1qA1 LYS 66 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 1d1qA1 LYS 66 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1d1qA1 LYS 66 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1d1qA1 LYS 66 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.93 1d1qA1 LYS 66 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1d1qA1 GLN 67 H -0.06 0.50 -0.21 -0.55 8.47 8.15 1d1qA1 GLN 67 HA -0.11 -0.00 0.41 -0.75 4.36 3.89 1d1qA1 GLN 67 HB2 -0.11 -0.04 0.12 -0.04 2.15 2.08 1d1qA1 GLN 67 HB3 -0.13 0.12 0.19 -0.04 2.02 2.15 1d1qA1 GLN 67 HG2 -0.46 0.04 -0.18 -0.04 2.40 1.76 1d1qA1 GLN 67 HG3 -0.19 -0.03 0.06 -0.04 2.39 2.18 1d1qA1 GLN 67 HE21 -0.13 -0.08 -0.02 -0.04 6.97 6.70 1d1qA1 GLN 67 HE22 -0.35 0.04 -0.04 -0.04 7.69 7.29 1d1qA1 HIS 68 H -0.04 0.38 -0.34 -0.55 8.41 7.87 1d1qA1 HIS 68 HA -0.16 0.10 0.63 -0.75 4.63 4.44 1d1qA1 HIS 68 HB2 -0.36 0.06 0.07 -0.04 3.26 2.99 1d1qA1 HIS 68 HB3 -0.17 -0.03 0.09 -0.04 3.20 3.05 1d1qA1 HIS 68 HD2 -0.62 0.36 0.04 -0.04 6.97 6.71 1d1qA1 HIS 68 HE1 -0.25 -0.03 -0.04 -0.04 7.75 7.39 1d1qA1 GLY 69 H -0.04 0.40 -0.38 -0.55 8.43 7.87 1d1qA1 GLY 69 HA2 -0.01 -0.00 0.27 -0.51 4.01 3.76 1d1qA1 GLY 69 HA3 0.00 0.03 0.43 -0.51 4.01 3.96 1d1qA1 VAL 70 H -0.03 0.63 -0.11 -0.55 8.24 8.18 1d1qA1 VAL 70 HA -0.21 0.14 0.84 -0.75 4.13 4.15 1d1qA1 VAL 70 HB 0.03 -0.09 0.06 -0.04 2.12 2.08 1d1qA1 VAL 70 HG13 -0.09 0.00 -0.26 -0.04 0.97 0.58 1d1qA1 VAL 70 HG23 -0.36 0.01 -0.17 -0.04 0.95 0.39 1d1qA1 LYS 71 H 0.02 0.17 0.07 -0.55 8.42 8.13 1d1qA1 LYS 71 HA 0.01 0.04 0.40 -0.75 4.32 4.01 1d1qA1 LYS 71 HB2 0.03 0.00 0.01 -0.04 1.87 1.87 1d1qA1 LYS 71 HB3 0.02 -0.01 -0.05 -0.04 1.79 1.70 1d1qA1 LYS 71 HG2 0.02 -0.00 -0.01 -0.04 1.46 1.43 1d1qA1 LYS 71 HG3 0.04 0.03 0.00 -0.04 1.46 1.49 1d1qA1 LYS 71 HD2 0.06 0.05 0.02 -0.04 1.69 1.77 1d1qA1 LYS 71 HD3 0.06 -0.01 0.03 -0.04 1.68 1.73 1d1qA1 LYS 71 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1d1qA1 LYS 71 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1d1qA1 ILE 72 H 0.01 0.24 0.12 -0.55 8.25 8.07 1d1qA1 ILE 72 HA 0.01 0.12 0.65 -0.75 4.18 4.21 1d1qA1 ILE 72 HB -0.01 0.10 -0.24 -0.04 1.89 1.70 1d1qA1 ILE 72 HG12 0.02 -0.04 -0.29 -0.04 1.49 1.14 1d1qA1 ILE 72 HG13 -0.01 0.02 -0.08 -0.04 1.21 1.10 1d1qA1 ILE 72 HG23 0.00 -0.00 -0.01 -0.04 0.93 0.88 1d1qA1 ILE 72 HD13 -0.02 -0.04 -0.29 -0.04 0.88 0.49 1d1qA1 ASN 73 H 0.04 0.30 -0.02 -0.55 8.53 8.30 1d1qA1 ASN 73 HA 0.04 0.10 0.67 -0.75 4.76 4.82 1d1qA1 ASN 73 HB2 0.02 0.04 -0.15 -0.04 2.88 2.75 1d1qA1 ASN 73 HB3 0.03 0.01 0.08 -0.04 2.79 2.87 1d1qA1 ASN 73 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.96 1d1qA1 ASN 73 HD22 0.02 0.00 -0.04 -0.04 7.74 7.68 1d1qA1 HIS 74 H 0.08 0.27 0.12 -0.55 8.41 8.34 1d1qA1 HIS 74 HA -0.02 0.13 0.64 -0.75 4.63 4.63 1d1qA1 HIS 74 HB2 -0.02 0.05 -0.33 -0.04 3.26 2.92 1d1qA1 HIS 74 HB3 -0.01 -0.07 -0.13 -0.04 3.20 2.96 1d1qA1 HIS 74 HD2 0.01 -0.01 -0.38 -0.04 6.97 6.54 1d1qA1 HIS 74 HE1 -0.26 0.07 0.11 -0.04 7.75 7.63 1d1qA1 LYS 75 H -0.70 0.25 0.12 -0.55 8.42 7.54 1d1qA1 LYS 75 HA -0.07 0.30 0.59 -0.75 4.32 4.39 1d1qA1 LYS 75 HB2 -0.17 -0.03 0.06 -0.04 1.87 1.69 1d1qA1 LYS 75 HB3 -0.08 -0.01 -0.07 -0.04 1.79 1.59 1d1qA1 LYS 75 HG2 -0.07 -0.11 -0.32 -0.04 1.46 0.92 1d1qA1 LYS 75 HG3 -0.04 0.00 -0.07 -0.04 1.46 1.31 1d1qA1 LYS 75 HD2 0.00 0.33 -0.08 -0.04 1.69 1.90 1d1qA1 LYS 75 HD3 0.00 0.06 -0.27 -0.04 1.68 1.43 1d1qA1 LYS 75 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1d1qA1 LYS 75 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 1d1qA1 GLY 76 H 0.04 0.64 0.19 -0.55 8.43 8.76 1d1qA1 GLY 76 HA2 0.13 0.01 0.40 -0.51 4.01 4.04 1d1qA1 GLY 76 HA3 0.11 0.24 0.32 -0.51 4.01 4.17 1d1qA1 LYS 77 H 0.11 0.19 0.25 -0.55 8.42 8.42 1d1qA1 LYS 77 HA 0.07 0.08 0.67 -0.75 4.32 4.38 1d1qA1 LYS 77 HB2 0.14 -0.00 0.10 -0.04 1.87 2.06 1d1qA1 LYS 77 HB3 -0.03 0.13 -0.01 -0.04 1.79 1.84 1d1qA1 LYS 77 HG2 -0.14 -0.05 0.20 -0.04 1.46 1.43 1d1qA1 LYS 77 HG3 -0.40 -0.05 -0.07 -0.04 1.46 0.90 1d1qA1 LYS 77 HD2 -0.13 -0.02 0.00 -0.04 1.69 1.50 1d1qA1 LYS 77 HD3 -0.25 0.09 0.04 -0.04 1.68 1.52 1d1qA1 LYS 77 HE2 -0.31 -0.05 0.12 -0.04 2.99 2.71 1d1qA1 LYS 77 HE3 -1.52 -0.04 -0.02 -0.04 2.99 1.36 1d1qA1 GLN 78 H 0.16 0.17 0.14 -0.55 8.47 8.40 1d1qA1 GLN 78 HA 0.15 0.14 0.84 -0.75 4.36 4.74 1d1qA1 GLN 78 HB2 0.04 -0.08 -0.05 -0.04 2.15 2.02 1d1qA1 GLN 78 HB3 0.08 -0.05 0.05 -0.04 2.02 2.07 1d1qA1 GLN 78 HG2 0.04 0.20 -0.26 -0.04 2.40 2.35 1d1qA1 GLN 78 HG3 0.01 0.14 -0.29 -0.04 2.39 2.22 1d1qA1 GLN 78 HE21 -0.08 -0.13 -0.02 -0.04 6.97 6.70 1d1qA1 GLN 78 HE22 -0.06 0.64 0.08 -0.04 7.69 8.30 1d1qA1 ILE 79 H 0.08 0.56 0.26 -0.55 8.25 8.60 1d1qA1 ILE 79 HA -0.39 0.04 0.46 -0.75 4.18 3.53 1d1qA1 ILE 79 HB -0.27 -0.09 -0.09 -0.04 1.89 1.40 1d1qA1 ILE 79 HG12 -0.30 -0.01 -0.19 -0.04 1.49 0.95 1d1qA1 ILE 79 HG13 -0.08 0.10 -0.15 -0.04 1.21 1.03 1d1qA1 ILE 79 HG23 0.01 0.04 -0.15 -0.04 0.93 0.79 1d1qA1 ILE 79 HD13 -0.96 -0.00 -0.14 -0.04 0.88 -0.26 1d1qA1 LYS 80 H 0.57 0.12 0.17 -0.55 8.42 8.73 1d1qA1 LYS 80 HA 0.04 0.26 0.87 -0.75 4.32 4.74 1d1qA1 LYS 80 HB2 -0.47 -0.07 0.03 -0.04 1.87 1.32 1d1qA1 LYS 80 HB3 -0.11 -0.06 0.10 -0.04 1.79 1.68 1d1qA1 LYS 80 HG2 0.09 0.17 -0.29 -0.04 1.46 1.38 1d1qA1 LYS 80 HG3 -0.04 0.00 -0.04 -0.04 1.46 1.34 1d1qA1 LYS 80 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.61 1d1qA1 LYS 80 HD3 0.03 0.26 -0.22 -0.04 1.68 1.70 1d1qA1 LYS 80 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 1d1qA1 LYS 80 HE3 0.04 0.00 -0.07 -0.04 2.99 2.92 1d1qA1 THR 81 H 0.00 0.20 0.15 -0.55 8.28 8.09 1d1qA1 THR 81 HA 0.07 0.16 0.34 -0.75 4.39 4.20 1d1qA1 THR 81 HB -0.05 -0.09 0.16 -0.04 4.32 4.30 1d1qA1 THR 81 HG23 -0.12 0.04 0.01 -0.04 1.22 1.10 1d1qA1 LYS 82 H -0.08 0.05 -0.21 -0.55 8.42 7.63 1d1qA1 LYS 82 HA 0.01 0.13 0.35 -0.75 4.32 4.06 1d1qA1 LYS 82 HB2 -0.05 0.06 0.05 -0.04 1.87 1.90 1d1qA1 LYS 82 HB3 -0.08 -0.00 0.07 -0.04 1.79 1.74 1d1qA1 LYS 82 HG2 -0.40 -0.11 -0.05 -0.04 1.46 0.86 1d1qA1 LYS 82 HG3 -0.27 0.05 -0.32 -0.04 1.46 0.87 1d1qA1 LYS 82 HD2 -0.06 0.04 -0.05 -0.04 1.69 1.58 1d1qA1 LYS 82 HD3 -0.09 0.00 -0.02 -0.04 1.68 1.53 1d1qA1 LYS 82 HE2 -0.20 -0.03 -0.04 -0.04 2.99 2.68 1d1qA1 LYS 82 HE3 -0.05 0.02 -0.06 -0.04 2.99 2.85 1d1qA1 HIS 83 H -0.11 0.30 -0.36 -0.55 8.41 7.70 1d1qA1 HIS 83 HA 0.07 0.07 0.38 -0.75 4.63 4.40 1d1qA1 HIS 83 HB2 -0.23 0.17 0.05 -0.04 3.26 3.21 1d1qA1 HIS 83 HB3 -0.16 -0.01 -0.01 -0.04 3.20 2.97 1d1qA1 HIS 83 HD2 0.11 0.05 -0.07 -0.04 6.97 7.02 1d1qA1 HIS 83 HE1 -0.01 0.25 0.06 -0.04 7.75 8.00 1d1qA1 PHE 84 H 0.44 0.49 -0.37 -0.55 8.34 8.35 1d1qA1 PHE 84 HA 0.05 0.03 0.35 -0.75 4.62 4.30 1d1qA1 PHE 84 HB2 -0.01 0.20 0.14 -0.04 3.15 3.44 1d1qA1 PHE 84 HB3 0.00 0.00 0.09 -0.04 3.06 3.10 1d1qA1 PHE 84 HD2 -0.01 0.11 0.01 -0.04 7.28 7.34 1d1qA1 PHE 84 HE2 -0.03 -0.06 -0.25 -0.04 7.38 7.01 1d1qA1 PHE 84 HZ -0.03 -0.09 -0.10 -0.04 7.32 7.06 1d1qA1 ASP 85 H 0.13 0.41 -0.43 -0.55 8.40 7.97 1d1qA1 ASP 85 HA 0.06 0.11 1.07 -0.75 4.63 5.12 1d1qA1 ASP 85 HB2 0.06 -0.02 0.04 -0.04 2.71 2.75 1d1qA1 ASP 85 HB3 0.03 0.04 0.05 -0.04 2.70 2.79 1d1qA1 GLU 86 H 0.10 0.41 -0.21 -0.55 8.60 8.35 1d1qA1 GLU 86 HA -0.07 0.20 0.82 -0.75 4.29 4.49 1d1qA1 GLU 86 HB2 0.01 -0.00 0.02 -0.04 2.09 2.07 1d1qA1 GLU 86 HB3 -0.16 -0.03 0.08 -0.04 1.99 1.85 1d1qA1 GLU 86 HG2 0.01 0.05 -0.16 -0.04 2.34 2.20 1d1qA1 GLU 86 HG3 0.08 0.10 -0.04 -0.04 2.34 2.43 1d1qA1 TYR 87 H 0.10 0.23 -0.10 -0.55 8.29 7.97 1d1qA1 TYR 87 HA -0.01 0.15 0.89 -0.75 4.56 4.84 1d1qA1 TYR 87 HB2 -0.14 -0.00 -0.15 -0.04 3.06 2.72 1d1qA1 TYR 87 HB3 -0.08 0.06 -0.19 -0.04 2.98 2.74 1d1qA1 TYR 87 HD2 -0.07 0.05 -0.37 -0.04 7.15 6.72 1d1qA1 TYR 87 HE2 -0.06 -0.03 -0.22 -0.04 6.85 6.50 1d1qA1 ASP 88 H 0.13 0.40 0.29 -0.55 8.40 8.68 1d1qA1 ASP 88 HA -0.06 0.17 0.54 -0.75 4.63 4.52 1d1qA1 ASP 88 HB2 0.17 0.04 0.20 -0.04 2.71 3.09 1d1qA1 ASP 88 HB3 -0.18 0.05 0.08 -0.04 2.70 2.61 1d1qA1 TYR 89 H 0.20 0.37 0.22 -0.55 8.29 8.53 1d1qA1 TYR 89 HA 0.05 0.27 0.96 -0.75 4.56 5.09 1d1qA1 TYR 89 HB2 -0.10 -0.09 0.11 -0.04 3.06 2.94 1d1qA1 TYR 89 HB3 0.03 -0.03 -0.05 -0.04 2.98 2.89 1d1qA1 TYR 89 HD2 0.31 -0.02 -0.08 -0.04 7.15 7.32 1d1qA1 TYR 89 HE2 0.26 0.02 -0.06 -0.04 6.85 7.03 1d1qA1 ILE 90 H 0.03 0.80 0.09 -0.55 8.25 8.62 1d1qA1 ILE 90 HA -0.28 0.17 0.79 -0.75 4.18 4.10 1d1qA1 ILE 90 HB -0.20 0.03 -0.07 -0.04 1.89 1.61 1d1qA1 ILE 90 HG12 -0.45 -0.00 -0.13 -0.04 1.49 0.86 1d1qA1 ILE 90 HG13 -0.21 0.01 -0.55 -0.04 1.21 0.42 1d1qA1 ILE 90 HG23 -0.36 -0.03 -0.18 -0.04 0.93 0.32 1d1qA1 ILE 90 HD13 -0.88 0.02 -0.26 -0.04 0.88 -0.28 1d1qA1 ILE 91 H -0.30 0.72 0.21 -0.55 8.25 8.33 1d1qA1 ILE 91 HA 0.05 0.36 0.96 -0.75 4.18 4.79 1d1qA1 ILE 91 HB -0.54 -0.06 0.10 -0.04 1.89 1.35 1d1qA1 ILE 91 HG12 0.09 0.05 -0.28 -0.04 1.49 1.31 1d1qA1 ILE 91 HG13 -0.39 0.02 -0.28 -0.04 1.21 0.52 1d1qA1 ILE 91 HG23 -0.00 0.00 -0.23 -0.04 0.93 0.66 1d1qA1 ILE 91 HD13 -0.75 0.02 -0.13 -0.04 0.88 -0.03 1d1qA1 GLY 92 H 0.07 0.68 0.38 -0.55 8.43 9.02 1d1qA1 GLY 92 HA2 0.05 0.23 0.73 -0.51 4.01 4.51 1d1qA1 GLY 92 HA3 0.06 -0.04 0.31 -0.51 4.01 3.83 1d1qA1 MET 93 H 0.08 0.12 0.36 -0.55 8.47 8.49 1d1qA1 MET 93 HA 0.18 0.17 0.80 -0.75 4.52 4.92 1d1qA1 MET 93 HB2 0.08 -0.17 0.27 -0.04 2.15 2.28 1d1qA1 MET 93 HB3 0.09 0.16 0.16 -0.04 2.03 2.39 1d1qA1 MET 93 HG2 0.08 0.34 0.14 -0.04 2.63 3.15 1d1qA1 MET 93 HG3 0.06 -0.25 0.05 -0.04 2.56 2.37 1d1qA1 MET 93 HE3 0.14 0.07 -0.20 -0.04 2.10 2.07 1d1qA1 ASP 94 H 0.08 0.01 0.22 -0.55 8.40 8.17 1d1qA1 ASP 94 HA 0.07 0.26 0.78 -0.75 4.63 4.99 1d1qA1 ASP 94 HB2 0.06 0.00 0.16 -0.04 2.71 2.89 1d1qA1 ASP 94 HB3 0.07 0.21 -0.13 -0.04 2.70 2.81 1d1qA1 GLU 95 H 0.05 0.24 0.15 -0.55 8.60 8.48 1d1qA1 GLU 95 HA 0.04 0.13 0.38 -0.75 4.29 4.08 1d1qA1 GLU 95 HB2 0.03 0.01 0.09 -0.04 2.09 2.19 1d1qA1 GLU 95 HB3 0.03 0.11 0.06 -0.04 1.99 2.14 1d1qA1 GLU 95 HG2 0.03 -0.11 0.07 -0.04 2.34 2.29 1d1qA1 GLU 95 HG3 0.02 0.10 0.03 -0.04 2.34 2.46 1d1qA1 SER 96 H 0.05 0.05 -0.14 -0.55 8.46 7.87 1d1qA1 SER 96 HA 0.04 0.18 0.46 -0.75 4.49 4.41 1d1qA1 SER 96 HB2 0.04 0.11 0.07 -0.04 3.95 4.14 1d1qA1 SER 96 HB3 0.04 0.03 0.10 -0.04 3.93 4.06 1d1qA1 ASN 97 H 0.05 0.04 -0.29 -0.55 8.53 7.78 1d1qA1 ASN 97 HA 0.05 0.08 0.35 -0.75 4.76 4.48 1d1qA1 ASN 97 HB2 0.06 0.15 0.16 -0.04 2.88 3.21 1d1qA1 ASN 97 HB3 0.05 0.11 -0.04 -0.04 2.79 2.87 1d1qA1 ASN 97 HD21 0.06 -0.14 -0.04 -0.04 7.03 6.86 1d1qA1 ASN 97 HD22 0.05 0.15 -0.15 -0.04 7.74 7.75 1d1qA1 ILE 98 H 0.05 0.24 -0.17 -0.55 8.25 7.81 1d1qA1 ILE 98 HA 0.06 0.06 0.30 -0.75 4.18 3.84 1d1qA1 ILE 98 HB 0.04 0.09 0.11 -0.04 1.89 2.09 1d1qA1 ILE 98 HG12 0.05 0.07 -0.07 -0.04 1.49 1.50 1d1qA1 ILE 98 HG13 0.04 0.01 -0.14 -0.04 1.21 1.08 1d1qA1 ILE 98 HG23 0.04 0.03 -0.15 -0.04 0.93 0.80 1d1qA1 ILE 98 HD13 0.06 -0.00 -0.26 -0.04 0.88 0.64 1d1qA1 ASN 99 H 0.03 0.52 -0.13 -0.55 8.53 8.41 1d1qA1 ASN 99 HA 0.02 0.06 0.35 -0.75 4.76 4.44 1d1qA1 ASN 99 HB2 0.02 -0.01 0.10 -0.04 2.88 2.95 1d1qA1 ASN 99 HB3 0.03 0.05 0.18 -0.04 2.79 3.00 1d1qA1 ASN 99 HD21 0.01 0.02 -0.08 -0.04 7.03 6.95 1d1qA1 ASN 99 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.65 1d1qA1 ASN 100 H 0.04 0.36 -0.19 -0.55 8.53 8.19 1d1qA1 ASN 100 HA 0.02 0.07 0.43 -0.75 4.76 4.52 1d1qA1 ASN 100 HB2 0.04 0.03 0.14 -0.04 2.88 3.05 1d1qA1 ASN 100 HB3 0.03 0.01 -0.01 -0.04 2.79 2.78 1d1qA1 ASN 100 HD21 0.04 -0.06 -0.02 -0.04 7.03 6.95 1d1qA1 ASN 100 HD22 0.04 -0.11 -0.02 -0.04 7.74 7.61 1d1qA1 LEU 101 H 0.06 0.50 -0.13 -0.55 8.37 8.25 1d1qA1 LEU 101 HA 0.19 0.02 0.40 -0.75 4.35 4.21 1d1qA1 LEU 101 HB2 0.10 0.06 0.10 -0.04 1.64 1.87 1d1qA1 LEU 101 HB3 0.25 0.02 -0.08 -0.04 1.64 1.79 1d1qA1 LEU 101 HG 0.07 0.02 -0.04 -0.04 1.64 1.65 1d1qA1 LEU 101 HD13 0.02 -0.03 -0.23 -0.04 0.93 0.65 1d1qA1 LEU 101 HD23 0.08 -0.00 -0.14 -0.04 0.89 0.78 1d1qA1 LYS 102 H 0.05 0.59 -0.11 -0.55 8.42 8.40 1d1qA1 LYS 102 HA 0.01 0.06 0.45 -0.75 4.32 4.08 1d1qA1 LYS 102 HB2 0.01 0.09 0.13 -0.04 1.87 2.06 1d1qA1 LYS 102 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.78 1d1qA1 LYS 102 HG2 0.04 0.02 0.03 -0.04 1.46 1.50 1d1qA1 LYS 102 HG3 0.05 0.01 0.03 -0.04 1.46 1.51 1d1qA1 LYS 102 HD2 0.02 -0.07 -0.11 -0.04 1.69 1.49 1d1qA1 LYS 102 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1d1qA1 LYS 102 HE2 0.02 0.06 -0.01 -0.04 2.99 3.02 1d1qA1 LYS 102 HE3 0.03 -0.05 -0.06 -0.04 2.99 2.87 1d1qA1 LYS 103 H -0.01 0.29 -0.35 -0.55 8.42 7.80 1d1qA1 LYS 103 HA -0.04 0.09 0.49 -0.75 4.32 4.10 1d1qA1 LYS 103 HB2 -0.01 0.07 0.13 -0.04 1.87 2.02 1d1qA1 LYS 103 HB3 -0.03 -0.06 0.05 -0.04 1.79 1.72 1d1qA1 LYS 103 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.41 1d1qA1 LYS 103 HG3 -0.01 0.06 0.02 -0.04 1.46 1.50 1d1qA1 LYS 103 HD2 0.00 -0.04 -0.09 -0.04 1.69 1.53 1d1qA1 LYS 103 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 1d1qA1 LYS 103 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 1d1qA1 LYS 103 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 1d1qA1 ILE 104 H -0.09 0.29 -0.30 -0.55 8.25 7.60 1d1qA1 ILE 104 HA -0.13 0.21 1.01 -0.75 4.18 4.52 1d1qA1 ILE 104 HB -0.09 -0.13 0.11 -0.04 1.89 1.74 1d1qA1 ILE 104 HG12 0.05 0.08 0.03 -0.04 1.49 1.61 1d1qA1 ILE 104 HG13 -0.32 0.11 -0.35 -0.04 1.21 0.60 1d1qA1 ILE 104 HG23 -0.02 0.03 -0.06 -0.04 0.93 0.84 1d1qA1 ILE 104 HD13 0.20 -0.07 -0.21 -0.04 0.88 0.76 1d1qA1 GLN 105 H -0.30 0.20 -0.23 -0.55 8.47 7.59 1d1qA1 GLN 105 HA -1.54 -0.00 0.42 -0.75 4.36 2.49 1d1qA1 GLN 105 HB2 -0.25 0.03 0.10 -0.04 2.15 2.00 1d1qA1 GLN 105 HB3 -0.18 0.09 0.16 -0.04 2.02 2.04 1d1qA1 GLN 105 HG2 -0.12 0.10 -0.27 -0.04 2.40 2.07 1d1qA1 GLN 105 HG3 -0.07 -0.02 -0.01 -0.04 2.39 2.25 1d1qA1 GLN 105 HE21 0.09 -0.12 0.04 -0.04 6.97 6.94 1d1qA1 GLN 105 HE22 0.16 0.19 -0.02 -0.04 7.69 7.98 1d1qA1 PRO 106 HA -0.13 0.05 0.52 -0.51 4.44 4.37 1d1qA1 PRO 106 HB2 -0.06 0.10 -0.02 -0.04 2.28 2.25 1d1qA1 PRO 106 HB3 -0.10 -0.02 0.09 -0.04 2.02 1.95 1d1qA1 PRO 106 HG2 -0.03 -0.03 0.02 -0.04 2.03 1.95 1d1qA1 PRO 106 HG3 -0.05 0.04 0.06 -0.04 2.03 2.04 1d1qA1 PRO 106 HD2 -0.46 0.02 0.23 -0.04 3.68 3.43 1d1qA1 PRO 106 HD3 -0.55 0.19 0.33 -0.04 3.65 3.58 1d1qA1 GLU 107 H -0.06 0.07 0.17 -0.55 8.60 8.23 1d1qA1 GLU 107 HA -0.04 0.08 0.48 -0.75 4.29 4.06 1d1qA1 GLU 107 HB2 -0.04 -0.03 0.18 -0.04 2.09 2.16 1d1qA1 GLU 107 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.92 1d1qA1 GLU 107 HG2 -0.04 0.05 0.06 -0.04 2.34 2.37 1d1qA1 GLU 107 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29 1d1qA1 GLY 108 H -0.01 0.14 0.17 -0.55 8.43 8.19 1d1qA1 GLY 108 HA2 -0.00 0.01 0.33 -0.51 4.01 3.83 1d1qA1 GLY 108 HA3 -0.01 0.05 0.43 -0.51 4.01 3.97 1d1qA1 SER 109 H 0.00 0.30 -0.40 -0.55 8.46 7.82 1d1qA1 SER 109 HA 0.03 0.01 0.42 -0.75 4.49 4.19 1d1qA1 SER 109 HB2 0.15 0.08 -0.17 -0.04 3.95 3.97 1d1qA1 SER 109 HB3 0.06 -0.07 -0.07 -0.04 3.93 3.81 1d1qA1 LYS 110 H 0.04 0.05 0.21 -0.55 8.42 8.17 1d1qA1 LYS 110 HA 0.01 0.10 0.47 -0.75 4.32 4.14 1d1qA1 LYS 110 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 1d1qA1 LYS 110 HB3 0.01 -0.04 0.15 -0.04 1.79 1.86 1d1qA1 LYS 110 HG2 0.02 -0.08 0.05 -0.04 1.46 1.42 1d1qA1 LYS 110 HG3 0.01 0.21 -0.26 -0.04 1.46 1.38 1d1qA1 LYS 110 HD2 -0.02 -0.03 -0.15 -0.04 1.69 1.45 1d1qA1 LYS 110 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1d1qA1 LYS 110 HE2 -0.01 0.10 -0.57 -0.04 2.99 2.48 1d1qA1 LYS 110 HE3 -0.02 -0.13 -0.62 -0.04 2.99 2.18 1d1qA1 ALA 111 H 0.08 0.38 0.03 -0.55 8.40 8.35 1d1qA1 ALA 111 HA -0.03 0.15 0.33 -0.75 4.34 4.04 1d1qA1 ALA 111 HB3 0.01 -0.06 -0.09 -0.04 1.41 1.23 1d1qA1 LYS 112 H -0.09 0.57 0.21 -0.55 8.42 8.55 1d1qA1 LYS 112 HA 0.02 0.14 0.82 -0.75 4.32 4.55 1d1qA1 LYS 112 HB2 -0.07 0.08 0.13 -0.04 1.87 1.96 1d1qA1 LYS 112 HB3 -0.15 0.06 0.29 -0.04 1.79 1.95 1d1qA1 LYS 112 HG2 0.18 -0.15 -0.38 -0.04 1.46 1.07 1d1qA1 LYS 112 HG3 0.06 0.04 -0.12 -0.04 1.46 1.40 1d1qA1 LYS 112 HD2 0.06 -0.02 -0.04 -0.04 1.69 1.65 1d1qA1 LYS 112 HD3 0.04 0.07 0.00 -0.04 1.68 1.75 1d1qA1 LYS 112 HE2 0.61 0.05 -0.04 -0.04 2.99 3.57 1d1qA1 LYS 112 HE3 0.54 -0.10 -0.11 -0.04 2.99 3.27 1d1qA1 VAL 113 H 0.08 0.22 0.09 -0.55 8.24 8.08 1d1qA1 VAL 113 HA 0.06 0.28 0.78 -0.75 4.13 4.49 1d1qA1 VAL 113 HB 0.09 0.01 0.14 -0.04 2.12 2.31 1d1qA1 VAL 113 HG13 0.08 -0.03 -0.14 -0.04 0.97 0.84 1d1qA1 VAL 113 HG23 0.24 0.02 -0.12 -0.04 0.95 1.06 1d1qA1 CYS 114 H 0.11 0.58 0.38 -0.55 8.50 9.02 1d1qA1 CYS 114 HA 0.06 0.14 0.64 -0.75 4.58 4.66 1d1qA1 CYS 114 HB2 0.10 0.05 -0.03 -0.04 2.97 3.05 1d1qA1 CYS 114 HB3 0.03 0.09 0.03 -0.04 2.97 3.07 1d1qA1 LEU 115 H 0.03 0.22 0.14 -0.55 8.37 8.21 1d1qA1 LEU 115 HA 0.13 0.11 0.62 -0.75 4.35 4.45 1d1qA1 LEU 115 HB2 0.02 0.05 0.04 -0.04 1.64 1.71 1d1qA1 LEU 115 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.56 1d1qA1 LEU 115 HG 0.04 0.00 -0.10 -0.04 1.64 1.54 1d1qA1 LEU 115 HD13 0.07 -0.03 -0.39 -0.04 0.93 0.53 1d1qA1 LEU 115 HD23 0.01 0.01 -0.11 -0.04 0.89 0.75 1d1qA1 PHE 116 H 0.32 0.64 0.25 -0.55 8.34 9.00 1d1qA1 PHE 116 HA 0.43 0.13 0.38 -0.75 4.62 4.81 1d1qA1 PHE 116 HB2 0.20 0.08 0.10 -0.04 3.15 3.49 1d1qA1 PHE 116 HB3 0.20 -0.01 0.05 -0.04 3.06 3.25 1d1qA1 PHE 116 HD2 0.23 -0.04 0.03 -0.04 7.28 7.46 1d1qA1 PHE 116 HE2 -0.19 0.05 -0.09 -0.04 7.38 7.11 1d1qA1 PHE 116 HZ 0.01 0.05 -0.11 -0.04 7.32 7.23 1d1qA1 GLY 117 H -0.02 0.06 -0.21 -0.55 8.43 7.72 1d1qA1 GLY 117 HA2 -1.72 0.09 0.36 -0.51 4.01 2.22 1d1qA1 GLY 117 HA3 -0.38 0.16 0.33 -0.51 4.01 3.60 1d1qA1 ASP 118 H -0.07 0.54 -0.68 -0.55 8.40 7.65 1d1qA1 ASP 118 HA -0.22 0.02 0.45 -0.75 4.63 4.12 1d1qA1 ASP 118 HB2 -0.63 0.18 0.07 -0.04 2.71 2.29 1d1qA1 ASP 118 HB3 -0.63 0.05 0.03 -0.04 2.70 2.11 1d1qA1 TRP 119 H 0.09 0.38 -0.28 -0.55 7.97 7.62 1d1qA1 TRP 119 HA 0.03 0.21 0.61 -0.75 4.62 4.71 1d1qA1 TRP 119 HB2 0.08 0.08 0.10 -0.04 3.23 3.45 1d1qA1 TRP 119 HB3 0.13 -0.06 0.07 -0.04 3.23 3.33 1d1qA1 TRP 119 HD1 0.04 0.05 -0.16 -0.04 7.22 7.11 1d1qA1 TRP 119 HE1 -0.14 0.05 -0.10 -0.04 10.20 9.97 1d1qA1 TRP 119 HE3 0.32 0.21 0.10 -0.04 7.59 8.18 1d1qA1 TRP 119 HZ2 -0.00 0.06 -0.07 -0.04 7.44 7.38 1d1qA1 TRP 119 HZ3 0.22 -0.10 -0.21 -0.04 7.13 7.00 1d1qA1 TRP 119 HH2 0.31 -0.01 -0.12 -0.04 7.19 7.33 1d1qA1 ASN 120 H -0.14 0.38 -0.56 -0.55 8.53 7.66 1d1qA1 ASN 120 HA 0.51 -0.01 0.42 -0.75 4.76 4.93 1d1qA1 ASN 120 HB2 -0.10 0.10 0.13 -0.04 2.88 2.97 1d1qA1 ASN 120 HB3 0.03 0.05 -0.02 -0.04 2.79 2.81 1d1qA1 ASN 120 HD21 0.12 0.37 -0.06 -0.04 7.03 7.42 1d1qA1 ASN 120 HD22 0.11 -0.07 -0.08 -0.04 7.74 7.66 1d1qA1 THR 121 H 0.36 0.00 0.18 -0.55 8.28 8.27 1d1qA1 THR 121 HA 0.13 0.29 0.65 -0.75 4.39 4.70 1d1qA1 THR 121 HB 0.14 0.06 0.07 -0.04 4.32 4.55 1d1qA1 THR 121 HG23 0.21 0.05 0.01 -0.04 1.22 1.44 1d1qA1 ASN 122 H 0.12 -0.03 0.00 -0.55 8.53 8.08 1d1qA1 ASN 122 HA 0.05 -0.03 0.30 -0.75 4.76 4.32 1d1qA1 ASN 122 HB2 0.04 0.32 0.03 -0.04 2.88 3.22 1d1qA1 ASN 122 HB3 0.03 -0.04 0.17 -0.04 2.79 2.91 1d1qA1 ASN 122 HD21 -0.01 0.06 -0.17 -0.04 7.03 6.87 1d1qA1 ASN 122 HD22 0.02 0.11 -0.29 -0.04 7.74 7.55 1d1qA1 ASP 123 H 0.07 -0.04 -0.27 -0.55 8.40 7.62 1d1qA1 ASP 123 HA 0.04 0.24 0.53 -0.75 4.63 4.69 1d1qA1 ASP 123 HB2 0.06 0.07 0.12 -0.04 2.71 2.92 1d1qA1 ASP 123 HB3 0.09 0.09 -0.03 -0.04 2.70 2.81 1d1qA1 GLY 124 H 0.01 0.00 -0.48 -0.55 8.43 7.42 1d1qA1 GLY 124 HA2 0.00 0.02 0.17 -0.51 4.01 3.69 1d1qA1 GLY 124 HA3 0.01 0.21 0.49 -0.51 4.01 4.21 1d1qA1 THR 125 H -0.07 -0.02 -0.30 -0.55 8.28 7.34 1d1qA1 THR 125 HA -0.05 0.14 0.42 -0.75 4.39 4.15 1d1qA1 THR 125 HB -0.52 -0.10 0.05 -0.04 4.32 3.71 1d1qA1 THR 125 HG23 -0.10 0.01 -0.09 -0.04 1.22 1.01 1d1qA1 VAL 126 H -0.23 0.03 -0.04 -0.55 8.24 7.45 1d1qA1 VAL 126 HA 0.03 0.24 0.80 -0.75 4.13 4.44 1d1qA1 VAL 126 HB -0.30 0.09 -0.00 -0.04 2.12 1.86 1d1qA1 VAL 126 HG13 -0.36 0.01 -0.25 -0.04 0.97 0.34 1d1qA1 VAL 126 HG23 -0.65 -0.02 -0.10 -0.04 0.95 0.13 1d1qA1 GLN 127 H 0.22 0.15 0.10 -0.55 8.47 8.39 1d1qA1 GLN 127 HA 0.10 0.08 0.56 -0.75 4.36 4.34 1d1qA1 GLN 127 HB2 0.28 0.03 0.11 -0.04 2.15 2.52 1d1qA1 GLN 127 HB3 0.14 -0.08 0.03 -0.04 2.02 2.07 1d1qA1 GLN 127 HG2 0.11 0.04 -0.03 -0.04 2.40 2.48 1d1qA1 GLN 127 HG3 0.08 0.01 0.03 -0.04 2.39 2.47 1d1qA1 GLN 127 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 1d1qA1 GLN 127 HE22 0.03 0.05 -0.08 -0.04 7.69 7.66 1d1qA1 THR 128 H 0.10 0.12 0.16 -0.55 8.28 8.10 1d1qA1 THR 128 HA 0.18 0.14 0.44 -0.75 4.39 4.41 1d1qA1 THR 128 HB 0.04 -0.06 0.13 -0.04 4.32 4.39 1d1qA1 THR 128 HG23 -0.06 0.01 -0.14 -0.04 1.22 0.99 1d1qA1 ILE 129 H 0.10 0.04 -0.05 -0.55 8.25 7.80 1d1qA1 ILE 129 HA 0.09 0.14 0.59 -0.75 4.18 4.25 1d1qA1 ILE 129 HB 0.08 0.01 0.09 -0.04 1.89 2.03 1d1qA1 ILE 129 HG12 0.05 0.01 0.02 -0.04 1.49 1.53 1d1qA1 ILE 129 HG13 0.05 0.01 0.03 -0.04 1.21 1.26 1d1qA1 ILE 129 HG23 0.07 -0.03 -0.18 -0.04 0.93 0.75 1d1qA1 ILE 129 HD13 0.05 -0.02 -0.01 -0.04 0.88 0.86 1d1qA1 ILE 130 H 0.13 0.52 0.25 -0.55 8.25 8.60 1d1qA1 ILE 130 HA 0.08 0.14 0.65 -0.75 4.18 4.30 1d1qA1 ILE 130 HB 0.14 -0.08 0.28 -0.04 1.89 2.18 1d1qA1 ILE 130 HG12 0.12 0.05 -0.05 -0.04 1.49 1.57 1d1qA1 ILE 130 HG13 0.32 0.10 -0.01 -0.04 1.21 1.58 1d1qA1 ILE 130 HG23 0.03 -0.01 -0.03 -0.04 0.93 0.88 1d1qA1 ILE 130 HD13 0.36 0.00 -0.01 -0.04 0.88 1.19 1d1qA1 GLU 131 H 0.10 0.30 -0.00 -0.55 8.60 8.45 1d1qA1 GLU 131 HA 0.07 -0.05 0.37 -0.75 4.29 3.92 1d1qA1 GLU 131 HB2 0.08 0.04 0.03 -0.04 2.09 2.20 1d1qA1 GLU 131 HB3 0.07 0.06 -0.07 -0.04 1.99 2.00 1d1qA1 GLU 131 HG2 0.07 -0.07 -0.03 -0.04 2.34 2.27 1d1qA1 GLU 131 HG3 0.09 0.08 -0.08 -0.04 2.34 2.39 1d1qA1 ASP 132 H 0.07 0.08 0.16 -0.55 8.40 8.16 1d1qA1 ASP 132 HA 0.02 0.00 0.46 -0.75 4.63 4.36 1d1qA1 ASP 132 HB2 0.08 -0.02 0.20 -0.04 2.71 2.94 1d1qA1 ASP 132 HB3 0.12 0.08 0.20 -0.04 2.70 3.05 1d1qA1 PRO 133 HA -0.06 0.19 0.59 -0.51 4.44 4.65 1d1qA1 PRO 133 HB2 -0.92 0.01 -0.09 -0.04 2.28 1.24 1d1qA1 PRO 133 HB3 -0.40 0.16 -0.14 -0.04 2.02 1.60 1d1qA1 PRO 133 HG2 -0.90 -0.02 -0.09 -0.04 2.03 0.98 1d1qA1 PRO 133 HG3 -0.92 0.08 -0.05 -0.04 2.03 1.10 1d1qA1 PRO 133 HD2 -0.08 -0.12 0.24 -0.04 3.68 3.67 1d1qA1 PRO 133 HD3 -0.15 0.34 0.22 -0.04 3.65 4.02 1d1qA1 TRP 134 H 0.21 -0.00 -0.28 -0.55 7.97 7.35 1d1qA1 TRP 134 HA 0.03 0.04 0.24 -0.75 4.62 4.17 1d1qA1 TRP 134 HB2 -0.05 -0.12 0.09 -0.04 3.23 3.10 1d1qA1 TRP 134 HB3 -0.16 0.01 0.03 -0.04 3.23 3.06 1d1qA1 TRP 134 HD1 -1.67 0.02 -0.15 -0.04 7.22 5.38 1d1qA1 TRP 134 HE1 -0.30 0.06 -0.05 -0.04 10.20 9.88 1d1qA1 TRP 134 HE3 0.13 -0.13 0.01 -0.04 7.59 7.55 1d1qA1 TRP 134 HZ2 0.04 0.07 -0.01 -0.04 7.44 7.50 1d1qA1 TRP 134 HZ3 0.38 -0.06 -0.02 -0.04 7.13 7.39 1d1qA1 TRP 134 HH2 0.27 0.05 -0.01 -0.04 7.19 7.47 1d1qA1 TYR 135 H 0.25 0.06 -0.24 -0.55 8.29 7.80 1d1qA1 TYR 135 HA -0.11 0.19 0.68 -0.75 4.56 4.57 1d1qA1 TYR 135 HB2 0.11 -0.05 0.02 -0.04 3.06 3.10 1d1qA1 TYR 135 HB3 0.06 0.05 0.14 -0.04 2.98 3.19 1d1qA1 TYR 135 HD2 0.14 0.01 0.02 -0.04 7.15 7.28 1d1qA1 TYR 135 HE2 0.20 0.01 -0.01 -0.04 6.85 7.00 1d1qA1 GLY 136 H 0.05 0.48 -0.45 -0.55 8.43 7.96 1d1qA1 GLY 136 HA2 0.06 0.19 0.81 -0.51 4.01 4.56 1d1qA1 GLY 136 HA3 0.06 -0.11 0.39 -0.51 4.01 3.83 1d1qA1 ASP 137 H 0.07 0.01 0.19 -0.55 8.40 8.13 1d1qA1 ASP 137 HA 0.05 0.32 0.76 -0.75 4.63 5.00 1d1qA1 ASP 137 HB2 0.00 -0.07 0.22 -0.04 2.71 2.82 1d1qA1 ASP 137 HB3 0.01 0.20 -0.11 -0.04 2.70 2.76 1d1qA1 ILE 138 H -0.00 0.27 0.16 -0.55 8.25 8.12 1d1qA1 ILE 138 HA 0.05 0.04 0.36 -0.75 4.18 3.88 1d1qA1 ILE 138 HB -0.08 0.05 0.15 -0.04 1.89 1.96 1d1qA1 ILE 138 HG12 -0.07 0.10 0.01 -0.04 1.49 1.49 1d1qA1 ILE 138 HG13 -0.02 -0.03 0.04 -0.04 1.21 1.16 1d1qA1 ILE 138 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.87 1d1qA1 ILE 138 HD13 -0.23 -0.00 0.05 -0.04 0.88 0.66 1d1qA1 GLN 139 H 0.06 0.09 -0.31 -0.55 8.47 7.76 1d1qA1 GLN 139 HA 0.07 0.14 0.44 -0.75 4.36 4.26 1d1qA1 GLN 139 HB2 0.03 -0.02 0.04 -0.04 2.15 2.16 1d1qA1 GLN 139 HB3 0.03 0.08 0.05 -0.04 2.02 2.14 1d1qA1 GLN 139 HG2 0.02 0.01 -0.00 -0.04 2.40 2.39 1d1qA1 GLN 139 HG3 0.02 -0.04 0.04 -0.04 2.39 2.37 1d1qA1 GLN 139 HE21 -0.00 0.06 0.00 -0.04 6.97 6.99 1d1qA1 GLN 139 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 1d1qA1 ASP 140 H 0.11 0.22 -0.09 -0.55 8.40 8.09 1d1qA1 ASP 140 HA 0.09 0.10 0.48 -0.75 4.63 4.55 1d1qA1 ASP 140 HB2 0.03 0.14 0.17 -0.04 2.71 3.01 1d1qA1 ASP 140 HB3 -0.02 0.02 0.07 -0.04 2.70 2.73 1d1qA1 PHE 141 H 0.34 0.28 -0.30 -0.55 8.34 8.11 1d1qA1 PHE 141 HA 0.03 0.01 0.46 -0.75 4.62 4.36 1d1qA1 PHE 141 HB2 -0.03 0.14 0.10 -0.04 3.15 3.33 1d1qA1 PHE 141 HB3 -0.02 0.06 -0.10 -0.04 3.06 2.96 1d1qA1 PHE 141 HD2 -0.05 0.15 -0.19 -0.04 7.28 7.15 1d1qA1 PHE 141 HE2 -0.10 0.06 -0.15 -0.04 7.38 7.15 1d1qA1 PHE 141 HZ -0.03 -0.00 -0.14 -0.04 7.32 7.11 1d1qA1 GLU 142 H 0.18 0.49 -0.05 -0.55 8.60 8.68 1d1qA1 GLU 142 HA 0.11 0.07 0.41 -0.75 4.29 4.13 1d1qA1 GLU 142 HB2 0.08 0.02 0.11 -0.04 2.09 2.26 1d1qA1 GLU 142 HB3 0.11 0.05 0.20 -0.04 1.99 2.31 1d1qA1 GLU 142 HG2 0.07 0.00 -0.02 -0.04 2.34 2.36 1d1qA1 GLU 142 HG3 0.12 -0.01 -0.24 -0.04 2.34 2.17 1d1qA1 TYR 143 H 0.20 0.50 -0.19 -0.55 8.29 8.26 1d1qA1 TYR 143 HA 0.02 0.07 0.45 -0.75 4.56 4.35 1d1qA1 TYR 143 HB2 0.01 0.06 0.13 -0.04 3.06 3.22 1d1qA1 TYR 143 HB3 -0.00 0.04 0.13 -0.04 2.98 3.11 1d1qA1 TYR 143 HD2 -0.01 0.01 0.01 -0.04 7.15 7.12 1d1qA1 TYR 143 HE2 -0.03 0.07 0.05 -0.04 6.85 6.89 1d1qA1 ASN 144 H 0.06 0.45 -0.21 -0.55 8.53 8.28 1d1qA1 ASN 144 HA -0.16 -0.02 0.40 -0.75 4.76 4.22 1d1qA1 ASN 144 HB2 -0.02 0.19 0.17 -0.04 2.88 3.18 1d1qA1 ASN 144 HB3 -0.06 -0.08 -0.03 -0.04 2.79 2.58 1d1qA1 ASN 144 HD21 -0.01 0.25 -0.01 -0.04 7.03 7.22 1d1qA1 ASN 144 HD22 -0.03 -0.06 0.02 -0.04 7.74 7.63 1d1qA1 PHE 145 H 0.11 0.47 -0.33 -0.55 8.34 8.04 1d1qA1 PHE 145 HA -0.16 -0.02 0.34 -0.75 4.62 4.02 1d1qA1 PHE 145 HB2 -0.14 -0.02 0.08 -0.04 3.15 3.03 1d1qA1 PHE 145 HB3 -0.18 0.22 0.17 -0.04 3.06 3.23 1d1qA1 PHE 145 HD2 -0.28 -0.02 -0.24 -0.04 7.28 6.70 1d1qA1 PHE 145 HE2 -0.25 0.02 -0.07 -0.04 7.38 7.04 1d1qA1 PHE 145 HZ -0.24 0.09 -0.04 -0.04 7.32 7.08 1d1qA1 LYS 146 H 0.02 0.49 -0.10 -0.55 8.42 8.27 1d1qA1 LYS 146 HA -0.01 0.04 0.42 -0.75 4.32 4.02 1d1qA1 LYS 146 HB2 0.06 0.02 0.12 -0.04 1.87 2.03 1d1qA1 LYS 146 HB3 -0.17 0.08 0.21 -0.04 1.79 1.86 1d1qA1 LYS 146 HG2 -0.16 -0.03 -0.20 -0.04 1.46 1.03 1d1qA1 LYS 146 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 1d1qA1 LYS 146 HD2 0.10 -0.01 0.01 -0.04 1.69 1.75 1d1qA1 LYS 146 HD3 0.19 -0.04 0.03 -0.04 1.68 1.81 1d1qA1 LYS 146 HE2 0.11 -0.00 0.03 -0.04 2.99 3.09 1d1qA1 LYS 146 HE3 0.04 0.05 -0.01 -0.04 2.99 3.03 1d1qA1 GLN 147 H -0.48 0.61 -0.09 -0.55 8.47 7.96 1d1qA1 GLN 147 HA -0.73 -0.00 0.39 -0.75 4.36 3.26 1d1qA1 GLN 147 HB2 -0.38 0.06 0.18 -0.04 2.15 1.97 1d1qA1 GLN 147 HB3 -0.50 -0.03 -0.06 -0.04 2.02 1.39 1d1qA1 GLN 147 HG2 -0.62 -0.05 0.03 -0.04 2.40 1.72 1d1qA1 GLN 147 HG3 -1.20 0.18 0.05 -0.04 2.39 1.38 1d1qA1 GLN 147 HE21 0.12 0.35 -0.12 -0.04 6.97 7.28 1d1qA1 GLN 147 HE22 0.03 0.37 -0.11 -0.04 7.69 7.95 1d1qA1 ILE 148 H -0.33 0.77 -0.05 -0.55 8.25 8.09 1d1qA1 ILE 148 HA -0.30 -0.04 0.34 -0.75 4.18 3.43 1d1qA1 ILE 148 HB -0.31 0.13 0.08 -0.04 1.89 1.74 1d1qA1 ILE 148 HG12 0.10 -0.08 -0.01 -0.04 1.49 1.46 1d1qA1 ILE 148 HG13 -0.09 0.05 0.05 -0.04 1.21 1.17 1d1qA1 ILE 148 HG23 -0.11 -0.00 -0.17 -0.04 0.93 0.61 1d1qA1 ILE 148 HD13 -0.10 -0.05 -0.19 -0.04 0.88 0.50 1d1qA1 THR 149 H -0.41 0.64 -0.18 -0.55 8.28 7.78 1d1qA1 THR 149 HA -0.24 0.02 0.40 -0.75 4.39 3.81 1d1qA1 THR 149 HB -0.20 0.08 0.15 -0.04 4.32 4.31 1d1qA1 THR 149 HG23 -0.07 -0.01 -0.09 -0.04 1.22 1.01 1d1qA1 TYR 150 H -0.21 0.53 -0.20 -0.55 8.29 7.85 1d1qA1 TYR 150 HA -0.13 0.01 0.34 -0.75 4.56 4.02 1d1qA1 TYR 150 HB2 -0.30 0.11 0.12 -0.04 3.06 2.96 1d1qA1 TYR 150 HB3 -0.68 0.08 0.15 -0.04 2.98 2.49 1d1qA1 TYR 150 HD2 0.01 0.06 -0.15 -0.04 7.15 7.02 1d1qA1 TYR 150 HE2 0.08 -0.06 0.02 -0.04 6.85 6.85 1d1qA1 PHE 151 H -0.54 0.62 -0.07 -0.55 8.34 7.79 1d1qA1 PHE 151 HA -0.02 0.07 0.34 -0.75 4.62 4.26 1d1qA1 PHE 151 HB2 -1.59 0.01 0.00 -0.04 3.15 1.53 1d1qA1 PHE 151 HB3 -0.72 0.05 -0.02 -0.04 3.06 2.33 1d1qA1 PHE 151 HD2 -0.20 -0.02 -0.26 -0.04 7.28 6.76 1d1qA1 PHE 151 HE2 -0.02 -0.09 -0.12 -0.04 7.38 7.11 1d1qA1 PHE 151 HZ -0.05 0.21 -0.10 -0.04 7.32 7.34 1d1qA1 SER 152 H -0.09 0.57 -0.28 -0.55 8.46 8.12 1d1qA1 SER 152 HA 0.50 -0.02 0.41 -0.75 4.49 4.62 1d1qA1 SER 152 HB2 -0.02 0.15 0.16 -0.04 3.95 4.20 1d1qA1 SER 152 HB3 0.01 -0.04 -0.03 -0.04 3.93 3.84 1d1qA1 LYS 153 H -0.06 0.59 -0.06 -0.55 8.42 8.33 1d1qA1 LYS 153 HA -0.04 0.04 0.43 -0.75 4.32 4.00 1d1qA1 LYS 153 HB2 -0.17 0.09 0.14 -0.04 1.87 1.88 1d1qA1 LYS 153 HB3 -0.09 -0.03 0.03 -0.04 1.79 1.65 1d1qA1 LYS 153 HG2 -0.07 -0.01 0.02 -0.04 1.46 1.35 1d1qA1 LYS 153 HG3 -0.09 0.13 0.09 -0.04 1.46 1.54 1d1qA1 LYS 153 HD2 -0.10 -0.02 -0.05 -0.04 1.69 1.48 1d1qA1 LYS 153 HD3 -0.07 -0.02 -0.01 -0.04 1.68 1.53 1d1qA1 LYS 153 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1d1qA1 LYS 153 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1d1qA1 GLN 154 H -0.04 0.46 -0.16 -0.55 8.47 8.19 1d1qA1 GLN 154 HA 0.03 0.00 0.41 -0.75 4.36 4.05 1d1qA1 GLN 154 HB2 0.26 0.02 0.15 -0.04 2.15 2.53 1d1qA1 GLN 154 HB3 0.28 0.03 0.05 -0.04 2.02 2.33 1d1qA1 GLN 154 HG2 -0.32 0.12 0.08 -0.04 2.40 2.24 1d1qA1 GLN 154 HG3 0.13 -0.01 0.02 -0.04 2.39 2.49 1d1qA1 GLN 154 HE21 -0.08 -0.02 -0.02 -0.04 6.97 6.81 1d1qA1 GLN 154 HE22 -0.47 -0.02 -0.01 -0.04 7.69 7.15 1d1qA1 PHE 155 H 0.16 0.66 -0.15 -0.55 8.34 8.45 1d1qA1 PHE 155 HA -0.71 -0.01 0.42 -0.75 4.62 3.57 1d1qA1 PHE 155 HB2 -0.62 0.01 0.12 -0.04 3.15 2.62 1d1qA1 PHE 155 HB3 0.04 0.11 0.18 -0.04 3.06 3.35 1d1qA1 PHE 155 HD2 -1.32 0.03 -0.26 -0.04 7.28 5.69 1d1qA1 PHE 155 HE2 -0.60 0.00 -0.12 -0.04 7.38 6.62 1d1qA1 PHE 155 HZ -1.02 0.00 -0.11 -0.04 7.32 6.15 1d1qA1 LEU 156 H 0.21 0.58 -0.10 -0.55 8.37 8.52 1d1qA1 LEU 156 HA 0.25 -0.00 0.37 -0.75 4.35 4.21 1d1qA1 LEU 156 HB2 0.03 0.09 0.13 -0.04 1.64 1.85 1d1qA1 LEU 156 HB3 0.06 -0.02 0.01 -0.04 1.64 1.65 1d1qA1 LEU 156 HG 0.03 0.16 0.05 -0.04 1.64 1.84 1d1qA1 LEU 156 HD13 -0.24 -0.03 -0.18 -0.04 0.93 0.45 1d1qA1 LEU 156 HD23 0.09 -0.02 -0.07 -0.04 0.89 0.85 1d1qA1 LYS 157 H 0.04 0.48 -0.24 -0.55 8.42 8.15 1d1qA1 LYS 157 HA 0.02 0.05 0.50 -0.75 4.32 4.14 1d1qA1 LYS 157 HB2 0.01 -0.07 0.08 -0.04 1.87 1.85 1d1qA1 LYS 157 HB3 0.02 0.13 0.17 -0.04 1.79 2.07 1d1qA1 LYS 157 HG2 0.04 0.00 -0.09 -0.04 1.46 1.38 1d1qA1 LYS 157 HG3 0.03 0.01 -0.19 -0.04 1.46 1.26 1d1qA1 LYS 157 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1d1qA1 LYS 157 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1d1qA1 LYS 157 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1d1qA1 LYS 157 HE3 0.03 0.02 -0.04 -0.04 2.99 2.97 1d1qA1 LYS 158 H 0.03 0.45 -0.14 -0.55 8.42 8.21 1d1qA1 LYS 158 HA 0.05 0.14 0.76 -0.75 4.32 4.52 1d1qA1 LYS 158 HB2 0.29 0.03 0.09 -0.04 1.87 2.23 1d1qA1 LYS 158 HB3 0.20 -0.07 0.01 -0.04 1.79 1.89 1d1qA1 LYS 158 HG2 0.14 0.01 -0.01 -0.04 1.46 1.55 1d1qA1 LYS 158 HG3 0.29 -0.04 -0.02 -0.04 1.46 1.64 1d1qA1 LYS 158 HD2 0.10 -0.03 -0.00 -0.04 1.69 1.71 1d1qA1 LYS 158 HD3 0.08 0.04 -0.02 -0.04 1.68 1.73 1d1qA1 LYS 158 HE2 0.07 -0.01 -0.05 -0.04 2.99 2.96 1d1qA1 LYS 158 HE3 0.09 -0.01 -0.03 -0.04 2.99 3.01 1d1qA1 GLU 159 H -0.19 0.61 0.06 -0.55 8.60 8.53 1d1qA1 GLU 159 HA -0.03 0.19 0.89 -0.75 4.29 4.59 1d1qA1 GLU 159 HB2 -0.87 0.08 0.00 -0.04 2.09 1.26 1d1qA1 GLU 159 HB3 -0.32 -0.04 0.04 -0.04 1.99 1.63 1d1qA1 GLU 159 HG2 -0.71 0.02 0.03 -0.04 2.34 1.64 1d1qA1 GLU 159 HG3 -1.74 -0.09 -0.03 -0.04 2.34 0.44 1d1qA1 LEU 160 H -0.04 0.27 -0.20 -0.55 8.37 7.84 1d1qA1 LEU 160 HA -0.03 0.21 0.59 -0.75 4.35 4.37 1d1qA1 LEU 160 HB2 0.01 0.14 0.10 -0.04 1.64 1.84 1d1qA1 LEU 160 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.62 1d1qA1 LEU 160 HG 0.08 -0.00 0.01 -0.04 1.64 1.68 1d1qA1 LEU 160 HD13 0.14 -0.01 0.02 -0.04 0.93 1.04 1d1qA1 LEU 160 HD23 -0.09 0.01 -0.13 -0.04 0.89 0.64