============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 16 0.900 14.257 92.120 21.543 -99.200 -91.000 HIS 19 0.900 15.803 102.324 28.605 -99.200 -91.000 PHE 41 1.000 -12.813 90.644 37.230 -99.200 -91.000 TYR 44 0.840 -13.113 88.604 29.405 -99.200 -91.000 TYR 45 0.840 -17.590 92.494 35.782 -99.200 -91.000 PHE 52 1.000 -19.720 85.314 32.015 -99.200 -91.000 PHE 67 1.000 -1.644 81.921 38.045 -99.200 -91.000 PHE 70 1.000 5.642 85.821 44.159 -99.200 -91.000 HIS 71 0.900 6.785 79.261 47.367 -99.200 -91.000 TYR 84 0.840 11.128 84.283 32.140 -99.200 -91.000 TYR 89 0.840 -0.650 79.693 33.377 -99.200 -91.000 HIS 112 0.900 -10.212 94.148 21.085 -99.200 -91.000 TYR 137 0.840 20.109 86.768 41.381 -99.200 -91.000 HIS 138 0.900 26.587 85.142 35.207 -99.200 -91.000 HIS 141 0.900 17.132 76.906 30.928 -99.200 -91.000 TYR 146 0.840 4.284 76.807 25.244 -99.200 -91.000 PHE 156 1.000 -20.773 79.440 30.240 -99.200 -91.000 TYR 169 0.840 -3.323 90.989 35.498 -99.200 -91.000 PHE 180 1.000 9.421 90.570 42.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q7nD1 SER 1 HA -0.00 -0.04 0.10 -0.75 4.49 3.80 2q7nD1 SER 1 HB2 0.00 -0.02 0.00 -0.04 3.95 3.89 2q7nD1 SER 1 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.93 2q7nD1 PRO 2 HA -0.01 0.02 0.27 -0.51 4.44 4.21 2q7nD1 PRO 2 HB2 -0.02 -0.01 0.03 -0.04 2.28 2.24 2q7nD1 PRO 2 HB3 -0.01 -0.03 0.02 -0.04 2.02 1.97 2q7nD1 PRO 2 HG2 0.00 -0.02 0.07 -0.04 2.03 2.05 2q7nD1 PRO 2 HG3 0.01 -0.01 0.06 -0.04 2.03 2.05 2q7nD1 PRO 2 HD2 -0.01 0.03 0.09 -0.04 3.68 3.75 2q7nD1 PRO 2 HD3 0.01 0.43 0.16 -0.04 3.65 4.21 2q7nD1 LEU 3 H -0.02 0.15 0.25 -0.55 8.37 8.21 2q7nD1 LEU 3 HA -0.04 0.18 0.78 -0.75 4.35 4.51 2q7nD1 LEU 3 HB2 -0.01 -0.04 0.16 -0.04 1.64 1.71 2q7nD1 LEU 3 HB3 -0.02 0.01 0.04 -0.04 1.64 1.63 2q7nD1 LEU 3 HG -0.02 0.07 -0.31 -0.04 1.64 1.35 2q7nD1 LEU 3 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.90 2q7nD1 LEU 3 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 2q7nD1 PRO 4 HA -0.03 0.10 0.49 -0.51 4.44 4.49 2q7nD1 PRO 4 HB2 -0.04 -0.08 0.11 -0.04 2.28 2.23 2q7nD1 PRO 4 HB3 -0.05 0.03 0.10 -0.04 2.02 2.06 2q7nD1 PRO 4 HG2 -0.04 0.03 -0.00 -0.04 2.03 1.97 2q7nD1 PRO 4 HG3 -0.06 0.02 0.01 -0.04 2.03 1.95 2q7nD1 PRO 4 HD2 -0.04 0.09 0.19 -0.04 3.68 3.88 2q7nD1 PRO 4 HD3 -0.06 0.24 0.20 -0.04 3.65 3.99 2q7nD1 ILE 5 H -0.03 0.15 0.03 -0.55 8.25 7.85 2q7nD1 ILE 5 HA -0.02 0.01 0.05 -0.75 4.18 3.47 2q7nD1 ILE 5 HB -0.01 0.25 0.17 -0.04 1.89 2.27 2q7nD1 ILE 5 HG12 0.00 -0.05 -0.14 -0.04 1.49 1.27 2q7nD1 ILE 5 HG13 -0.00 0.01 0.02 -0.04 1.21 1.20 2q7nD1 ILE 5 HG23 0.00 -0.03 -0.21 -0.04 0.93 0.65 2q7nD1 ILE 5 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.83 2q7nD1 THR 6 H -0.02 0.27 0.04 -0.55 8.28 8.01 2q7nD1 THR 6 HA -0.02 0.17 0.47 -0.75 4.39 4.25 2q7nD1 THR 6 HB -0.05 -0.02 -0.17 -0.04 4.32 4.04 2q7nD1 THR 6 HG23 -0.09 0.02 -0.16 -0.04 1.22 0.95 2q7nD1 PRO 7 HA -0.00 0.08 0.65 -0.51 4.44 4.65 2q7nD1 PRO 7 HB2 0.03 0.01 -0.17 -0.04 2.28 2.11 2q7nD1 PRO 7 HB3 0.03 0.04 0.00 -0.04 2.02 2.06 2q7nD1 PRO 7 HG2 0.05 0.03 -0.02 -0.04 2.03 2.05 2q7nD1 PRO 7 HG3 0.06 0.05 -0.00 -0.04 2.03 2.10 2q7nD1 PRO 7 HD2 -0.01 0.13 0.16 -0.04 3.68 3.91 2q7nD1 PRO 7 HD3 0.01 0.18 -0.01 -0.04 3.65 3.79 2q7nD1 VAL 8 H -0.03 -0.06 0.17 -0.55 8.24 7.78 2q7nD1 VAL 8 HA -0.15 0.28 0.94 -0.75 4.13 4.43 2q7nD1 VAL 8 HB -0.30 0.00 -0.04 -0.04 2.12 1.74 2q7nD1 VAL 8 HG13 -0.44 0.02 -0.15 -0.04 0.97 0.36 2q7nD1 VAL 8 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.93 2q7nD1 ASN 9 H -0.01 -0.10 0.11 -0.55 8.53 7.98 2q7nD1 ASN 9 HA -0.01 0.16 0.60 -0.75 4.76 4.76 2q7nD1 ASN 9 HB2 0.00 0.03 0.13 -0.04 2.88 3.01 2q7nD1 ASN 9 HB3 0.00 0.02 0.09 -0.04 2.79 2.85 2q7nD1 ASN 9 HD21 0.01 0.02 0.05 -0.04 7.03 7.07 2q7nD1 ASN 9 HD22 0.01 0.02 0.05 -0.04 7.74 7.78 2q7nD1 ALA 10 H 0.06 0.44 0.05 -0.55 8.40 8.40 2q7nD1 ALA 10 HA 0.05 0.27 0.92 -0.75 4.34 4.83 2q7nD1 ALA 10 HB3 0.17 -0.00 -0.15 -0.04 1.41 1.39 2q7nD1 THR 11 H 0.03 0.60 0.21 -0.55 8.28 8.57 2q7nD1 THR 11 HA 0.06 0.18 0.91 -0.75 4.39 4.79 2q7nD1 THR 11 HB 0.01 -0.38 0.02 -0.04 4.32 3.94 2q7nD1 THR 11 HG23 0.05 0.01 0.15 -0.04 1.22 1.39 2q7nD1 CYS 12 H 0.03 0.45 0.02 -0.55 8.50 8.46 2q7nD1 CYS 12 HA -0.01 0.10 0.39 -0.75 4.58 4.30 2q7nD1 CYS 12 HB2 0.03 0.09 0.09 -0.04 2.97 3.13 2q7nD1 CYS 12 HB3 0.01 0.05 0.01 -0.04 2.97 3.00 2q7nD1 ALA 13 H 0.02 -0.00 -0.31 -0.55 8.40 7.56 2q7nD1 ALA 13 HA 0.00 0.14 0.71 -0.75 4.34 4.45 2q7nD1 ALA 13 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 2q7nD1 ILE 14 H -0.00 -0.02 -0.20 -0.55 8.25 7.48 2q7nD1 ILE 14 HA -0.04 0.23 1.00 -0.75 4.18 4.61 2q7nD1 ILE 14 HB -0.04 0.03 0.01 -0.04 1.89 1.85 2q7nD1 ILE 14 HG12 -0.01 -0.06 -0.03 -0.04 1.49 1.35 2q7nD1 ILE 14 HG13 -0.01 -0.06 0.18 -0.04 1.21 1.29 2q7nD1 ILE 14 HG23 -0.03 -0.01 -0.22 -0.04 0.93 0.64 2q7nD1 ILE 14 HD13 -0.01 0.02 0.00 -0.04 0.88 0.85 2q7nD1 ARG 15 H -0.05 0.40 0.14 -0.55 8.46 8.40 2q7nD1 ARG 15 HA -0.03 0.05 0.58 -0.75 4.34 4.18 2q7nD1 ARG 15 HB2 0.02 -0.04 0.07 -0.04 1.90 1.92 2q7nD1 ARG 15 HB3 -0.00 0.18 -0.16 -0.04 1.80 1.78 2q7nD1 ARG 15 HG2 -0.01 -0.00 -0.22 -0.04 1.67 1.39 2q7nD1 ARG 15 HG3 0.00 0.04 -0.71 -0.04 1.67 0.96 2q7nD1 ARG 15 HD2 0.00 0.04 -0.11 -0.04 3.22 3.11 2q7nD1 ARG 15 HD3 -0.02 -0.06 -0.25 -0.04 3.22 2.85 2q7nD1 HIS 16 H 0.10 0.10 0.14 -0.55 8.41 8.21 2q7nD1 HIS 16 HA 0.01 0.13 0.79 -0.75 4.63 4.81 2q7nD1 HIS 16 HB2 0.02 -0.05 0.15 -0.04 3.26 3.34 2q7nD1 HIS 16 HB3 0.01 0.09 0.03 -0.04 3.20 3.29 2q7nD1 HIS 16 HD2 0.01 -0.01 -0.00 -0.04 6.97 6.92 2q7nD1 HIS 16 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 2q7nD1 PRO 17 HA 0.03 0.10 0.31 -0.51 4.44 4.37 2q7nD1 PRO 17 HB2 0.01 -0.03 0.13 -0.04 2.28 2.35 2q7nD1 PRO 17 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 2q7nD1 PRO 17 HG2 0.03 0.01 -0.09 -0.04 2.03 1.95 2q7nD1 PRO 17 HG3 0.03 0.03 0.06 -0.04 2.03 2.10 2q7nD1 PRO 17 HD2 0.17 0.06 0.15 -0.04 3.68 4.01 2q7nD1 PRO 17 HD3 0.05 0.20 0.28 -0.04 3.65 4.13 2q7nD1 CYS 18 H 0.01 0.16 0.16 -0.55 8.50 8.28 2q7nD1 CYS 18 HA 0.05 0.17 1.03 -0.75 4.58 5.08 2q7nD1 CYS 18 HB2 0.03 0.01 -0.01 -0.04 2.97 2.97 2q7nD1 CYS 18 HB3 0.06 -0.09 -0.01 -0.04 2.97 2.90 2q7nD1 HIS 19 H 0.19 0.09 0.09 -0.55 8.41 8.24 2q7nD1 HIS 19 HA 0.00 0.09 0.51 -0.75 4.63 4.48 2q7nD1 HIS 19 HB2 0.00 -0.01 0.07 -0.04 3.26 3.28 2q7nD1 HIS 19 HB3 -0.00 -0.11 0.22 -0.04 3.20 3.27 2q7nD1 HIS 19 HD2 -0.00 0.02 0.02 -0.04 6.97 6.97 2q7nD1 HIS 19 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 2q7nD1 ASN 20 H 0.15 0.12 0.14 -0.55 8.53 8.39 2q7nD1 ASN 20 HA 0.04 0.22 0.88 -0.75 4.76 5.15 2q7nD1 ASN 20 HB2 0.05 -0.01 0.11 -0.04 2.88 2.99 2q7nD1 ASN 20 HB3 0.03 0.01 0.02 -0.04 2.79 2.81 2q7nD1 ASN 20 HD21 0.01 0.03 -0.03 -0.04 7.03 7.01 2q7nD1 ASN 20 HD22 0.03 -0.03 -0.02 -0.04 7.74 7.67 2q7nD1 ASN 21 H 0.02 0.21 0.06 -0.55 8.53 8.28 2q7nD1 ASN 21 HA 0.01 0.06 0.37 -0.75 4.76 4.44 2q7nD1 ASN 21 HB2 0.01 0.01 -0.42 -0.04 2.88 2.43 2q7nD1 ASN 21 HB3 -0.00 0.11 0.08 -0.04 2.79 2.93 2q7nD1 ASN 21 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 2q7nD1 ASN 21 HD22 -0.00 0.05 -0.07 -0.04 7.74 7.68 2q7nD1 LEU 22 H 0.01 0.36 -0.14 -0.55 8.37 8.05 2q7nD1 LEU 22 HA 0.00 0.08 0.28 -0.75 4.35 3.96 2q7nD1 LEU 22 HB2 0.01 0.05 -0.29 -0.04 1.64 1.36 2q7nD1 LEU 22 HB3 0.01 0.10 -0.10 -0.04 1.64 1.61 2q7nD1 LEU 22 HG 0.02 -0.01 -0.25 -0.04 1.64 1.37 2q7nD1 LEU 22 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 2q7nD1 LEU 22 HD23 0.01 0.05 -0.14 -0.04 0.89 0.77 2q7nD1 MET 23 H -0.00 0.45 0.44 -0.55 8.47 8.81 2q7nD1 MET 23 HA -0.06 0.08 0.39 -0.75 4.52 4.18 2q7nD1 MET 23 HB2 -0.01 0.02 0.20 -0.04 2.15 2.31 2q7nD1 MET 23 HB3 -0.04 0.03 0.06 -0.04 2.03 2.05 2q7nD1 MET 23 HG2 0.02 0.00 0.13 -0.04 2.63 2.75 2q7nD1 MET 23 HG3 0.03 0.02 0.08 -0.04 2.56 2.64 2q7nD1 MET 23 HE3 0.01 0.01 0.04 -0.04 2.10 2.12 2q7nD1 ASN 24 H -0.02 0.24 -0.25 -0.55 8.53 7.95 2q7nD1 ASN 24 HA -0.05 0.12 0.44 -0.75 4.76 4.52 2q7nD1 ASN 24 HB2 -0.02 -0.01 -0.03 -0.04 2.88 2.79 2q7nD1 ASN 24 HB3 -0.03 0.03 -0.08 -0.04 2.79 2.68 2q7nD1 ASN 24 HD21 -0.01 0.02 -0.00 -0.04 7.03 7.00 2q7nD1 ASN 24 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 2q7nD1 GLN 25 H -0.04 0.43 -0.76 -0.55 8.47 7.55 2q7nD1 GLN 25 HA -0.04 0.15 0.68 -0.75 4.36 4.38 2q7nD1 GLN 25 HB2 -0.03 -0.14 0.01 -0.04 2.15 1.95 2q7nD1 GLN 25 HB3 -0.03 0.05 0.05 -0.04 2.02 2.05 2q7nD1 GLN 25 HG2 -0.05 0.02 -0.10 -0.04 2.40 2.23 2q7nD1 GLN 25 HG3 -0.06 0.03 -0.02 -0.04 2.39 2.30 2q7nD1 GLN 25 HE21 -0.08 0.01 0.00 -0.04 6.97 6.86 2q7nD1 GLN 25 HE22 -0.05 -0.06 -0.02 -0.04 7.69 7.51 2q7nD1 ILE 26 H -0.05 0.61 0.15 -0.55 8.25 8.41 2q7nD1 ILE 26 HA -0.04 0.01 0.33 -0.75 4.18 3.73 2q7nD1 ILE 26 HB -0.10 0.03 0.10 -0.04 1.89 1.88 2q7nD1 ILE 26 HG12 -0.07 0.09 0.08 -0.04 1.49 1.55 2q7nD1 ILE 26 HG13 -0.20 0.15 0.03 -0.04 1.21 1.15 2q7nD1 ILE 26 HG23 0.00 0.01 0.01 -0.04 0.93 0.91 2q7nD1 ILE 26 HD13 -0.05 -0.01 -0.01 -0.04 0.88 0.76 2q7nD1 ARG 27 H -0.10 0.14 -0.88 -0.55 8.46 7.07 2q7nD1 ARG 27 HA -0.16 0.20 0.70 -0.75 4.34 4.33 2q7nD1 ARG 27 HB2 -0.15 0.15 0.07 -0.04 1.90 1.93 2q7nD1 ARG 27 HB3 -0.08 -0.01 0.05 -0.04 1.80 1.73 2q7nD1 ARG 27 HG2 -0.06 -0.06 -0.14 -0.04 1.67 1.37 2q7nD1 ARG 27 HG3 -0.11 0.12 0.04 -0.04 1.67 1.68 2q7nD1 ARG 27 HD2 -0.05 -0.05 -0.03 -0.04 3.22 3.05 2q7nD1 ARG 27 HD3 -0.06 0.01 -0.03 -0.04 3.22 3.10 2q7nD1 SER 28 H -0.05 0.34 -0.11 -0.55 8.46 8.09 2q7nD1 SER 28 HA -0.03 0.04 0.39 -0.75 4.49 4.13 2q7nD1 SER 28 HB2 -0.04 0.13 0.21 -0.04 3.95 4.21 2q7nD1 SER 28 HB3 -0.03 0.00 0.21 -0.04 3.93 4.06 2q7nD1 GLN 29 H -0.04 0.06 -1.43 -0.55 8.47 6.51 2q7nD1 GLN 29 HA -0.01 0.13 0.75 -0.75 4.36 4.47 2q7nD1 GLN 29 HB2 -0.03 0.14 -0.24 -0.04 2.15 1.98 2q7nD1 GLN 29 HB3 -0.02 -0.01 -0.05 -0.04 2.02 1.90 2q7nD1 GLN 29 HG2 0.00 -0.03 -0.15 -0.04 2.40 2.19 2q7nD1 GLN 29 HG3 -0.01 -0.00 0.02 -0.04 2.39 2.36 2q7nD1 GLN 29 HE21 -0.01 -0.03 -0.11 -0.04 6.97 6.77 2q7nD1 GLN 29 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 2q7nD1 LEU 30 H -0.04 0.43 -0.08 -0.55 8.37 8.13 2q7nD1 LEU 30 HA 0.02 0.01 0.55 -0.75 4.35 4.18 2q7nD1 LEU 30 HB2 -0.05 0.54 0.41 -0.04 1.64 2.49 2q7nD1 LEU 30 HB3 -0.04 0.03 0.20 -0.04 1.64 1.79 2q7nD1 LEU 30 HG 0.02 -0.08 0.01 -0.04 1.64 1.55 2q7nD1 LEU 30 HD13 0.06 -0.02 0.06 -0.04 0.93 0.99 2q7nD1 LEU 30 HD23 0.07 0.01 -0.17 -0.04 0.89 0.76 2q7nD1 ALA 31 H -0.03 0.70 0.11 -0.55 8.40 8.63 2q7nD1 ALA 31 HA -0.01 0.06 0.42 -0.75 4.34 4.05 2q7nD1 ALA 31 HB3 -0.02 0.00 0.02 -0.04 1.41 1.37 2q7nD1 GLN 32 H -0.01 0.01 -0.79 -0.55 8.47 7.14 2q7nD1 GLN 32 HA 0.00 0.05 0.44 -0.75 4.36 4.10 2q7nD1 GLN 32 HB2 -0.00 0.03 -0.08 -0.04 2.15 2.06 2q7nD1 GLN 32 HB3 0.01 0.11 0.08 -0.04 2.02 2.17 2q7nD1 GLN 32 HG2 0.01 -0.06 -0.01 -0.04 2.40 2.30 2q7nD1 GLN 32 HG3 -0.00 -0.02 0.01 -0.04 2.39 2.34 2q7nD1 GLN 32 HE21 -0.02 -0.04 0.05 -0.04 6.97 6.92 2q7nD1 GLN 32 HE22 -0.01 0.01 0.05 -0.04 7.69 7.70 2q7nD1 LEU 33 H 0.03 0.66 -0.01 -0.55 8.37 8.50 2q7nD1 LEU 33 HA 0.09 -0.04 0.42 -0.75 4.35 4.07 2q7nD1 LEU 33 HB2 0.07 0.19 0.30 -0.04 1.64 2.15 2q7nD1 LEU 33 HB3 0.18 -0.04 -0.02 -0.04 1.64 1.72 2q7nD1 LEU 33 HG 0.06 0.04 0.02 -0.04 1.64 1.72 2q7nD1 LEU 33 HD13 0.14 -0.01 0.00 -0.04 0.93 1.02 2q7nD1 LEU 33 HD23 0.11 -0.01 0.07 -0.04 0.89 1.01 2q7nD1 ASN 34 H 0.01 0.68 -0.06 -0.55 8.53 8.61 2q7nD1 ASN 34 HA -0.11 -0.06 0.17 -0.75 4.76 4.01 2q7nD1 ASN 34 HB2 -0.04 0.06 -0.02 -0.04 2.88 2.84 2q7nD1 ASN 34 HB3 -0.02 0.10 -0.01 -0.04 2.79 2.81 2q7nD1 ASN 34 HD21 -0.04 -0.04 -0.03 -0.04 7.03 6.89 2q7nD1 ASN 34 HD22 -0.02 0.04 -0.17 -0.04 7.74 7.54 2q7nD1 GLY 35 H 0.01 0.22 -1.21 -0.55 8.43 6.90 2q7nD1 GLY 35 HA2 0.00 -0.01 0.34 -0.51 4.01 3.84 2q7nD1 GLY 35 HA3 0.01 0.01 0.31 -0.51 4.01 3.84 2q7nD1 SER 36 H 0.04 0.29 0.11 -0.55 8.46 8.35 2q7nD1 SER 36 HA 0.05 -0.05 0.36 -0.75 4.49 4.10 2q7nD1 SER 36 HB2 0.07 -0.06 0.10 -0.04 3.95 4.02 2q7nD1 SER 36 HB3 0.06 0.03 0.17 -0.04 3.93 4.15 2q7nD1 ALA 37 H 0.13 0.41 -0.14 -0.55 8.40 8.25 2q7nD1 ALA 37 HA 0.26 -0.06 0.24 -0.75 4.34 4.02 2q7nD1 ALA 37 HB3 -0.17 0.07 -0.01 -0.04 1.41 1.26 2q7nD1 ASN 38 H -0.01 0.29 0.16 -0.55 8.53 8.43 2q7nD1 ASN 38 HA 0.08 -0.03 0.40 -0.75 4.76 4.46 2q7nD1 ASN 38 HB2 -0.00 0.03 0.18 -0.04 2.88 3.04 2q7nD1 ASN 38 HB3 0.03 0.15 0.24 -0.04 2.79 3.17 2q7nD1 ASN 38 HD21 0.15 -0.02 -0.04 -0.04 7.03 7.08 2q7nD1 ASN 38 HD22 0.10 -0.00 0.04 -0.04 7.74 7.84 2q7nD1 ALA 39 H 0.08 0.44 0.07 -0.55 8.40 8.45 2q7nD1 ALA 39 HA 0.10 -0.05 0.35 -0.75 4.34 3.99 2q7nD1 ALA 39 HB3 0.06 0.01 0.10 -0.04 1.41 1.53 2q7nD1 LEU 40 H 0.13 0.32 -0.33 -0.55 8.37 7.94 2q7nD1 LEU 40 HA 0.08 -0.02 0.40 -0.75 4.35 4.06 2q7nD1 LEU 40 HB2 0.11 -0.06 0.00 -0.04 1.64 1.65 2q7nD1 LEU 40 HB3 0.20 0.21 0.04 -0.04 1.64 2.05 2q7nD1 LEU 40 HG 0.09 -0.04 -0.10 -0.04 1.64 1.55 2q7nD1 LEU 40 HD13 0.03 -0.03 -0.23 -0.04 0.93 0.66 2q7nD1 LEU 40 HD23 0.14 0.01 -0.20 -0.04 0.89 0.80 2q7nD1 PHE 41 H 0.32 0.58 -0.12 -0.55 8.34 8.56 2q7nD1 PHE 41 HA 0.14 -0.05 0.31 -0.75 4.62 4.27 2q7nD1 PHE 41 HB2 0.12 -0.06 -0.01 -0.04 3.15 3.16 2q7nD1 PHE 41 HB3 0.11 0.23 0.17 -0.04 3.06 3.54 2q7nD1 PHE 41 HD2 0.15 -0.03 -0.13 -0.04 7.28 7.24 2q7nD1 PHE 41 HE2 0.05 0.04 -0.05 -0.04 7.38 7.37 2q7nD1 PHE 41 HZ -0.06 0.08 -0.02 -0.04 7.32 7.27 2q7nD1 ILE 42 H 0.34 0.77 -0.01 -0.55 8.25 8.80 2q7nD1 ILE 42 HA 0.15 -0.03 0.36 -0.75 4.18 3.92 2q7nD1 ILE 42 HB 0.09 0.08 0.13 -0.04 1.89 2.15 2q7nD1 ILE 42 HG12 0.48 0.09 0.00 -0.04 1.49 2.02 2q7nD1 ILE 42 HG13 0.21 -0.05 -0.08 -0.04 1.21 1.25 2q7nD1 ILE 42 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.71 2q7nD1 ILE 42 HD13 0.44 -0.01 -0.02 -0.04 0.88 1.25 2q7nD1 LEU 43 H -0.01 0.84 -0.10 -0.55 8.37 8.55 2q7nD1 LEU 43 HA -0.16 -0.10 0.30 -0.75 4.35 3.64 2q7nD1 LEU 43 HB2 0.01 0.19 0.27 -0.04 1.64 2.08 2q7nD1 LEU 43 HB3 -0.00 -0.06 -0.00 -0.04 1.64 1.54 2q7nD1 LEU 43 HG -0.00 -0.03 -0.16 -0.04 1.64 1.41 2q7nD1 LEU 43 HD13 -0.07 -0.04 -0.01 -0.04 0.93 0.78 2q7nD1 LEU 43 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.77 2q7nD1 TYR 44 H 0.02 0.57 -0.15 -0.55 8.29 8.17 2q7nD1 TYR 44 HA -0.12 -0.01 0.39 -0.75 4.56 4.06 2q7nD1 TYR 44 HB2 -0.05 -0.01 0.08 -0.04 3.06 3.04 2q7nD1 TYR 44 HB3 -0.15 0.09 0.21 -0.04 2.98 3.09 2q7nD1 TYR 44 HD2 -0.10 -0.00 -0.05 -0.04 7.15 6.96 2q7nD1 TYR 44 HE2 -0.11 0.07 0.09 -0.04 6.85 6.86 2q7nD1 TYR 45 H -0.14 0.59 0.10 -0.55 8.29 8.29 2q7nD1 TYR 45 HA -0.31 -0.00 0.25 -0.75 4.56 3.74 2q7nD1 TYR 45 HB2 -0.06 -0.03 0.01 -0.04 3.06 2.93 2q7nD1 TYR 45 HB3 -0.40 0.03 0.12 -0.04 2.98 2.68 2q7nD1 TYR 45 HD2 -0.54 0.00 -0.28 -0.04 7.15 6.29 2q7nD1 TYR 45 HE2 0.02 -0.10 -0.03 -0.04 6.85 6.70 2q7nD1 THR 46 H -0.71 0.48 -0.37 -0.55 8.28 7.13 2q7nD1 THR 46 HA -0.18 -0.05 0.32 -0.75 4.39 3.73 2q7nD1 THR 46 HB -0.24 0.07 0.04 -0.04 4.32 4.14 2q7nD1 THR 46 HG23 -0.14 -0.04 -0.01 -0.04 1.22 0.99 2q7nD1 ALA 47 H -0.28 0.44 -0.08 -0.55 8.40 7.94 2q7nD1 ALA 47 HA -0.15 -0.04 0.37 -0.75 4.34 3.75 2q7nD1 ALA 47 HB3 -0.24 0.02 0.16 -0.04 1.41 1.31 2q7nD1 GLN 48 H -0.38 0.35 -0.41 -0.55 8.47 7.48 2q7nD1 GLN 48 HA -0.33 0.00 0.42 -0.75 4.36 3.70 2q7nD1 GLN 48 HB2 -0.80 0.12 0.08 -0.04 2.15 1.51 2q7nD1 GLN 48 HB3 -0.92 -0.11 0.09 -0.04 2.02 1.04 2q7nD1 GLN 48 HG2 -0.79 0.23 -0.02 -0.04 2.40 1.78 2q7nD1 GLN 48 HG3 -0.87 -0.06 -0.00 -0.04 2.39 1.42 2q7nD1 GLN 48 HE21 -0.74 -0.06 -0.06 -0.04 6.97 6.06 2q7nD1 GLN 48 HE22 -0.97 0.30 0.01 -0.04 7.69 7.00 2q7nD1 GLY 49 H -0.06 0.36 -0.29 -0.55 8.43 7.90 2q7nD1 GLY 49 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 2q7nD1 GLY 49 HA3 0.05 0.16 0.51 -0.51 4.01 4.22 2q7nD1 GLU 50 H 0.06 0.12 0.17 -0.55 8.60 8.40 2q7nD1 GLU 50 HA 0.10 -0.09 0.57 -0.75 4.29 4.12 2q7nD1 GLU 50 HB2 0.04 0.03 0.16 -0.04 2.09 2.28 2q7nD1 GLU 50 HB3 0.04 0.02 0.02 -0.04 1.99 2.03 2q7nD1 GLU 50 HG2 0.05 -0.03 0.08 -0.04 2.34 2.41 2q7nD1 GLU 50 HG3 0.04 0.02 0.13 -0.04 2.34 2.48 2q7nD1 PRO 51 HA 0.06 -0.03 0.35 -0.51 4.44 4.31 2q7nD1 PRO 51 HB2 -0.02 -0.04 0.19 -0.04 2.28 2.37 2q7nD1 PRO 51 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 2q7nD1 PRO 51 HG2 -0.08 0.02 -0.02 -0.04 2.03 1.92 2q7nD1 PRO 51 HG3 -0.03 0.02 0.05 -0.04 2.03 2.03 2q7nD1 PRO 51 HD2 0.00 0.12 -0.08 -0.04 3.68 3.68 2q7nD1 PRO 51 HD3 0.03 0.17 0.53 -0.04 3.65 4.34 2q7nD1 PHE 52 H 0.27 0.80 0.27 -0.55 8.34 9.13 2q7nD1 PHE 52 HA 0.06 0.05 0.48 -0.75 4.62 4.45 2q7nD1 PHE 52 HB2 0.05 0.29 0.06 -0.04 3.15 3.51 2q7nD1 PHE 52 HB3 0.11 0.01 -0.07 -0.04 3.06 3.07 2q7nD1 PHE 52 HD2 0.06 0.12 -0.07 -0.04 7.28 7.34 2q7nD1 PHE 52 HE2 0.05 -0.04 -0.03 -0.04 7.38 7.32 2q7nD1 PHE 52 HZ -0.24 -0.10 -0.08 -0.04 7.32 6.86 2q7nD1 PRO 53 HA 0.09 0.10 0.29 -0.51 4.44 4.41 2q7nD1 PRO 53 HB2 0.15 0.02 -0.07 -0.04 2.28 2.34 2q7nD1 PRO 53 HB3 0.35 0.04 0.00 -0.04 2.02 2.38 2q7nD1 PRO 53 HG2 0.10 -0.08 -0.02 -0.04 2.03 1.99 2q7nD1 PRO 53 HG3 0.12 0.06 -0.01 -0.04 2.03 2.16 2q7nD1 PRO 53 HD2 0.17 -0.09 -0.11 -0.04 3.68 3.62 2q7nD1 PRO 53 HD3 0.23 0.23 -0.06 -0.04 3.65 4.01 2q7nD1 ASN 54 H 0.06 0.08 -0.34 -0.55 8.53 7.78 2q7nD1 ASN 54 HA 0.02 0.05 0.06 -0.75 4.76 4.13 2q7nD1 ASN 54 HB2 0.01 0.03 0.05 -0.04 2.88 2.94 2q7nD1 ASN 54 HB3 0.01 -0.00 -0.02 -0.04 2.79 2.74 2q7nD1 ASN 54 HD21 0.04 0.02 -0.01 -0.04 7.03 7.04 2q7nD1 ASN 54 HD22 0.05 -0.03 -0.00 -0.04 7.74 7.72 2q7nD1 ASN 55 H -0.02 0.34 -0.18 -0.55 8.53 8.13 2q7nD1 ASN 55 HA -0.02 0.09 0.96 -0.75 4.76 5.03 2q7nD1 ASN 55 HB2 -0.05 -0.06 0.13 -0.04 2.88 2.87 2q7nD1 ASN 55 HB3 -0.03 -0.02 0.09 -0.04 2.79 2.79 2q7nD1 ASN 55 HD21 -0.03 0.00 -0.00 -0.04 7.03 6.96 2q7nD1 ASN 55 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.64 2q7nD1 LEU 56 H -0.02 0.16 -0.05 -0.55 8.37 7.92 2q7nD1 LEU 56 HA -0.00 0.22 0.38 -0.75 4.35 4.19 2q7nD1 LEU 56 HB2 -0.09 0.34 0.04 -0.04 1.64 1.88 2q7nD1 LEU 56 HB3 -0.04 -0.10 -0.04 -0.04 1.64 1.43 2q7nD1 LEU 56 HG -0.01 -0.02 -0.08 -0.04 1.64 1.50 2q7nD1 LEU 56 HD13 -0.26 0.02 -0.00 -0.04 0.93 0.65 2q7nD1 LEU 56 HD23 -0.54 0.01 -0.00 -0.04 0.89 0.32 2q7nD1 ASP 57 H -0.01 -0.01 -0.01 -0.55 8.40 7.83 2q7nD1 ASP 57 HA 0.01 0.18 0.55 -0.75 4.63 4.62 2q7nD1 ASP 57 HB2 -0.00 0.05 -0.06 -0.04 2.71 2.66 2q7nD1 ASP 57 HB3 -0.01 0.05 0.04 -0.04 2.70 2.74 2q7nD1 LYS 58 H -0.00 0.01 -0.10 -0.55 8.42 7.76 2q7nD1 LYS 58 HA 0.00 0.03 0.26 -0.75 4.32 3.86 2q7nD1 LYS 58 HB2 -0.02 -0.01 -0.03 -0.04 1.87 1.77 2q7nD1 LYS 58 HB3 -0.01 0.03 -0.03 -0.04 1.79 1.74 2q7nD1 LYS 58 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 2q7nD1 LYS 58 HG3 -0.01 -0.08 0.05 -0.04 1.46 1.39 2q7nD1 LYS 58 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2q7nD1 LYS 58 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 2q7nD1 LYS 58 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 2q7nD1 LYS 58 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 2q7nD1 LEU 59 H -0.01 0.13 -0.64 -0.55 8.37 7.30 2q7nD1 LEU 59 HA 0.03 0.03 0.55 -0.75 4.35 4.20 2q7nD1 LEU 59 HB2 -0.04 0.33 0.17 -0.04 1.64 2.06 2q7nD1 LEU 59 HB3 0.08 -0.08 0.19 -0.04 1.64 1.78 2q7nD1 LEU 59 HG -0.10 -0.08 -0.04 -0.04 1.64 1.38 2q7nD1 LEU 59 HD13 -0.75 0.04 0.01 -0.04 0.93 0.19 2q7nD1 LEU 59 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 2q7nD1 CYS 60 H 0.14 0.18 0.01 -0.55 8.50 8.28 2q7nD1 CYS 60 HA 0.11 0.10 0.54 -0.75 4.58 4.57 2q7nD1 CYS 60 HB2 0.21 -0.04 -0.23 -0.04 2.97 2.87 2q7nD1 CYS 60 HB3 0.25 -0.07 0.09 -0.04 2.97 3.19 2q7nD1 GLY 61 H 0.05 0.37 0.04 -0.55 8.43 8.35 2q7nD1 GLY 61 HA2 0.02 0.15 0.80 -0.51 4.01 4.46 2q7nD1 GLY 61 HA3 0.00 -0.01 0.29 -0.51 4.01 3.79 2q7nD1 PRO 62 HA -0.09 0.07 0.15 -0.51 4.44 4.06 2q7nD1 PRO 62 HB2 -0.12 -0.01 0.20 -0.04 2.28 2.31 2q7nD1 PRO 62 HB3 -0.15 0.04 -0.03 -0.04 2.02 1.84 2q7nD1 PRO 62 HG2 -0.11 -0.02 0.08 -0.04 2.03 1.94 2q7nD1 PRO 62 HG3 -0.15 0.23 0.04 -0.04 2.03 2.11 2q7nD1 PRO 62 HD2 -0.06 0.06 0.07 -0.04 3.68 3.71 2q7nD1 PRO 62 HD3 -0.07 0.12 0.21 -0.04 3.65 3.87 2q7nD1 ASN 63 H -0.04 0.34 0.43 -0.55 8.53 8.72 2q7nD1 ASN 63 HA -0.05 0.21 0.80 -0.75 4.76 4.96 2q7nD1 ASN 63 HB2 -0.00 0.12 0.06 -0.04 2.88 3.02 2q7nD1 ASN 63 HB3 -0.01 -0.08 -0.03 -0.04 2.79 2.63 2q7nD1 ASN 63 HD21 -0.01 -0.04 -0.10 -0.04 7.03 6.84 2q7nD1 ASN 63 HD22 -0.00 -0.04 -0.05 -0.04 7.74 7.61 2q7nD1 VAL 64 H -0.04 0.12 0.10 -0.55 8.24 7.88 2q7nD1 VAL 64 HA 0.02 0.02 0.43 -0.75 4.13 3.84 2q7nD1 VAL 64 HB 0.04 -0.04 0.06 -0.04 2.12 2.14 2q7nD1 VAL 64 HG13 0.08 0.01 0.05 -0.04 0.97 1.07 2q7nD1 VAL 64 HG23 0.08 0.04 -0.03 -0.04 0.95 1.00 2q7nD1 THR 65 H 0.02 0.12 0.21 -0.55 8.28 8.09 2q7nD1 THR 65 HA 0.06 0.21 0.83 -0.75 4.39 4.74 2q7nD1 THR 65 HB 0.04 -0.07 0.22 -0.04 4.32 4.48 2q7nD1 THR 65 HG23 -0.02 0.05 -0.04 -0.04 1.22 1.16 2q7nD1 ASP 66 H 0.06 0.16 0.10 -0.55 8.40 8.18 2q7nD1 ASP 66 HA 0.07 -0.00 0.28 -0.75 4.63 4.22 2q7nD1 ASP 66 HB2 0.19 0.07 -0.02 -0.04 2.71 2.91 2q7nD1 ASP 66 HB3 0.11 -0.04 0.12 -0.04 2.70 2.85 2q7nD1 PHE 67 H 0.14 -0.27 -0.56 -0.55 8.34 7.10 2q7nD1 PHE 67 HA -0.79 0.09 0.35 -0.75 4.62 3.51 2q7nD1 PHE 67 HB2 -0.19 0.20 0.12 -0.04 3.15 3.24 2q7nD1 PHE 67 HB3 -0.15 -0.09 0.06 -0.04 3.06 2.84 2q7nD1 PHE 67 HD2 -0.25 0.07 -0.11 -0.04 7.28 6.96 2q7nD1 PHE 67 HE2 -0.08 -0.06 -0.03 -0.04 7.38 7.17 2q7nD1 PHE 67 HZ -0.06 -0.08 -0.05 -0.04 7.32 7.09 2q7nD1 PRO 68 HA -0.10 0.04 0.32 -0.51 4.44 4.19 2q7nD1 PRO 68 HB2 -0.33 0.03 -0.01 -0.04 2.28 1.92 2q7nD1 PRO 68 HB3 -0.14 0.01 0.05 -0.04 2.02 1.89 2q7nD1 PRO 68 HG2 -0.41 0.06 -0.16 -0.04 2.03 1.48 2q7nD1 PRO 68 HG3 -0.19 0.06 0.02 -0.04 2.03 1.89 2q7nD1 PRO 68 HD2 -2.06 0.04 0.17 -0.04 3.68 1.79 2q7nD1 PRO 68 HD3 -1.43 0.15 0.21 -0.04 3.65 2.54 2q7nD1 PRO 69 HA 0.05 0.15 0.62 -0.51 4.44 4.75 2q7nD1 PRO 69 HB2 -0.08 -0.01 -0.03 -0.04 2.28 2.12 2q7nD1 PRO 69 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 2q7nD1 PRO 69 HG2 0.05 -0.02 0.02 -0.04 2.03 2.04 2q7nD1 PRO 69 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 2q7nD1 PRO 69 HD2 0.02 0.06 0.17 -0.04 3.68 3.89 2q7nD1 PRO 69 HD3 -0.01 0.10 0.18 -0.04 3.65 3.88 2q7nD1 PHE 70 H -0.02 0.21 0.17 -0.55 8.34 8.15 2q7nD1 PHE 70 HA -0.09 0.12 0.53 -0.75 4.62 4.42 2q7nD1 PHE 70 HB2 -0.04 0.09 -0.16 -0.04 3.15 3.00 2q7nD1 PHE 70 HB3 -0.06 -0.04 -0.05 -0.04 3.06 2.87 2q7nD1 PHE 70 HD2 -0.07 -0.03 -0.11 -0.04 7.28 7.03 2q7nD1 PHE 70 HE2 -0.20 0.08 -0.06 -0.04 7.38 7.17 2q7nD1 PHE 70 HZ -0.47 -0.03 -0.00 -0.04 7.32 6.77 2q7nD1 HIS 71 H -0.86 0.24 0.09 -0.55 8.41 7.33 2q7nD1 HIS 71 HA -0.25 0.11 0.87 -0.75 4.63 4.60 2q7nD1 HIS 71 HB2 -0.30 -0.00 -0.03 -0.04 3.26 2.89 2q7nD1 HIS 71 HB3 -0.21 0.05 -0.06 -0.04 3.20 2.93 2q7nD1 HIS 71 HD2 -0.09 -0.04 0.00 -0.04 6.97 6.80 2q7nD1 HIS 71 HE1 -0.03 0.01 -0.10 -0.04 7.75 7.58 2q7nD1 ALA 72 H -0.09 0.02 0.12 -0.55 8.40 7.90 2q7nD1 ALA 72 HA -0.17 0.15 0.41 -0.75 4.34 3.97 2q7nD1 ALA 72 HB3 -0.03 -0.04 0.12 -0.04 1.41 1.42 2q7nD1 ASN 73 H -0.05 -0.04 0.10 -0.55 8.53 8.00 2q7nD1 ASN 73 HA -0.03 0.16 0.52 -0.75 4.76 4.66 2q7nD1 ASN 73 HB2 -0.04 -0.02 0.02 -0.04 2.88 2.81 2q7nD1 ASN 73 HB3 -0.02 -0.06 0.15 -0.04 2.79 2.83 2q7nD1 ASN 73 HD21 -0.01 0.02 0.02 -0.04 7.03 7.03 2q7nD1 ASN 73 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.71 2q7nD1 GLY 74 H -0.04 0.03 0.06 -0.55 8.43 7.94 2q7nD1 GLY 74 HA2 -0.05 -0.05 0.35 -0.51 4.01 3.75 2q7nD1 GLY 74 HA3 -0.09 0.19 0.63 -0.51 4.01 4.23 2q7nD1 THR 75 H -0.03 0.09 0.13 -0.55 8.28 7.93 2q7nD1 THR 75 HA 0.02 0.05 0.18 -0.75 4.39 3.90 2q7nD1 THR 75 HB 0.04 -0.30 0.08 -0.04 4.32 4.10 2q7nD1 THR 75 HG23 0.09 0.02 0.11 -0.04 1.22 1.41 2q7nD1 GLU 76 H 0.08 0.14 0.16 -0.55 8.60 8.44 2q7nD1 GLU 76 HA 0.07 0.17 0.55 -0.75 4.29 4.32 2q7nD1 GLU 76 HB2 0.12 -0.00 0.20 -0.04 2.09 2.36 2q7nD1 GLU 76 HB3 0.17 0.02 0.07 -0.04 1.99 2.21 2q7nD1 GLU 76 HG2 0.16 0.02 0.12 -0.04 2.34 2.60 2q7nD1 GLU 76 HG3 0.13 0.02 0.09 -0.04 2.34 2.54 2q7nD1 LYS 77 H 0.11 0.03 -0.18 -0.55 8.42 7.82 2q7nD1 LYS 77 HA -0.44 0.12 0.42 -0.75 4.32 3.66 2q7nD1 LYS 77 HB2 0.41 0.03 0.13 -0.04 1.87 2.40 2q7nD1 LYS 77 HB3 0.08 -0.13 0.11 -0.04 1.79 1.81 2q7nD1 LYS 77 HG2 0.01 0.00 -0.12 -0.04 1.46 1.31 2q7nD1 LYS 77 HG3 -0.10 0.03 0.03 -0.04 1.46 1.39 2q7nD1 LYS 77 HD2 0.33 0.08 0.04 -0.04 1.69 2.10 2q7nD1 LYS 77 HD3 0.39 -0.02 0.05 -0.04 1.68 2.06 2q7nD1 LYS 77 HE2 0.09 0.02 0.02 -0.04 2.99 3.08 2q7nD1 LYS 77 HE3 0.07 -0.07 0.01 -0.04 2.99 2.96 2q7nD1 ALA 78 H -0.01 0.00 -0.13 -0.55 8.40 7.71 2q7nD1 ALA 78 HA -0.03 0.02 0.31 -0.75 4.34 3.89 2q7nD1 ALA 78 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 2q7nD1 LYS 79 H -0.08 0.62 -0.17 -0.55 8.42 8.24 2q7nD1 LYS 79 HA -0.14 0.01 0.35 -0.75 4.32 3.79 2q7nD1 LYS 79 HB2 -0.10 0.01 0.14 -0.04 1.87 1.88 2q7nD1 LYS 79 HB3 -0.50 -0.03 0.00 -0.04 1.79 1.23 2q7nD1 LYS 79 HG2 -0.30 0.06 -0.06 -0.04 1.46 1.13 2q7nD1 LYS 79 HG3 -0.11 0.19 -0.20 -0.04 1.46 1.30 2q7nD1 LYS 79 HD2 -0.08 -0.11 -0.04 -0.04 1.69 1.42 2q7nD1 LYS 79 HD3 -0.10 0.39 -0.00 -0.04 1.68 1.93 2q7nD1 LYS 79 HE2 0.01 0.17 -0.12 -0.04 2.99 3.01 2q7nD1 LYS 79 HE3 0.10 -0.16 -0.01 -0.04 2.99 2.88 2q7nD1 LEU 80 H -0.07 0.57 -0.22 -0.55 8.37 8.10 2q7nD1 LEU 80 HA 0.06 -0.03 0.40 -0.75 4.35 4.03 2q7nD1 LEU 80 HB2 -0.14 0.19 0.27 -0.04 1.64 1.92 2q7nD1 LEU 80 HB3 -0.06 -0.07 0.04 -0.04 1.64 1.50 2q7nD1 LEU 80 HG 0.24 -0.01 0.09 -0.04 1.64 1.91 2q7nD1 LEU 80 HD13 -0.13 -0.00 -0.07 -0.04 0.93 0.69 2q7nD1 LEU 80 HD23 0.14 -0.01 0.07 -0.04 0.89 1.05 2q7nD1 VAL 81 H -0.04 0.57 0.04 -0.55 8.24 8.25 2q7nD1 VAL 81 HA 0.02 -0.03 0.39 -0.75 4.13 3.76 2q7nD1 VAL 81 HB 0.00 0.08 0.24 -0.04 2.12 2.41 2q7nD1 VAL 81 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.86 2q7nD1 VAL 81 HG23 -0.05 0.06 0.01 -0.04 0.95 0.93 2q7nD1 GLU 82 H 0.05 0.70 0.02 -0.55 8.60 8.82 2q7nD1 GLU 82 HA 0.06 -0.02 0.28 -0.75 4.29 3.85 2q7nD1 GLU 82 HB2 0.15 0.10 0.10 -0.04 2.09 2.40 2q7nD1 GLU 82 HB3 0.29 0.11 0.10 -0.04 1.99 2.45 2q7nD1 GLU 82 HG2 0.10 0.12 -0.00 -0.04 2.34 2.52 2q7nD1 GLU 82 HG3 0.07 -0.08 0.01 -0.04 2.34 2.30 2q7nD1 LEU 83 H 0.05 0.42 -0.47 -0.55 8.37 7.83 2q7nD1 LEU 83 HA -0.11 0.03 0.63 -0.75 4.35 4.14 2q7nD1 LEU 83 HB2 -0.11 0.06 0.12 -0.04 1.64 1.66 2q7nD1 LEU 83 HB3 0.08 0.21 0.23 -0.04 1.64 2.12 2q7nD1 LEU 83 HG 0.02 -0.15 -0.12 -0.04 1.64 1.35 2q7nD1 LEU 83 HD13 0.03 -0.00 0.02 -0.04 0.93 0.94 2q7nD1 LEU 83 HD23 0.19 -0.01 -0.05 -0.04 0.89 0.98 2q7nD1 TYR 84 H 0.16 0.64 0.16 -0.55 8.29 8.71 2q7nD1 TYR 84 HA -0.00 -0.05 0.35 -0.75 4.56 4.10 2q7nD1 TYR 84 HB2 -0.00 0.02 0.14 -0.04 3.06 3.18 2q7nD1 TYR 84 HB3 -0.01 0.16 0.22 -0.04 2.98 3.30 2q7nD1 TYR 84 HD2 -0.01 0.02 -0.04 -0.04 7.15 7.08 2q7nD1 TYR 84 HE2 -0.00 0.04 -0.07 -0.04 6.85 6.78 2q7nD1 ARG 85 H 0.09 0.61 -0.21 -0.55 8.46 8.41 2q7nD1 ARG 85 HA -0.10 -0.01 0.44 -0.75 4.34 3.92 2q7nD1 ARG 85 HB2 -0.02 0.32 0.07 -0.04 1.90 2.23 2q7nD1 ARG 85 HB3 -0.05 -0.06 0.02 -0.04 1.80 1.67 2q7nD1 ARG 85 HG2 0.09 0.03 -0.01 -0.04 1.67 1.73 2q7nD1 ARG 85 HG3 0.04 -0.10 -0.14 -0.04 1.67 1.43 2q7nD1 ARG 85 HD2 0.01 -0.05 0.02 -0.04 3.22 3.16 2q7nD1 ARG 85 HD3 0.02 0.04 0.11 -0.04 3.22 3.36 2q7nD1 ILE 86 H -0.09 0.43 -0.09 -0.55 8.25 7.96 2q7nD1 ILE 86 HA -0.33 -0.03 0.44 -0.75 4.18 3.51 2q7nD1 ILE 86 HB -0.11 0.05 0.26 -0.04 1.89 2.05 2q7nD1 ILE 86 HG12 -0.34 -0.03 0.02 -0.04 1.49 1.11 2q7nD1 ILE 86 HG13 -0.12 0.45 0.18 -0.04 1.21 1.68 2q7nD1 ILE 86 HG23 -0.05 -0.04 -0.11 -0.04 0.93 0.68 2q7nD1 ILE 86 HD13 -0.09 -0.04 -0.09 -0.04 0.88 0.62 2q7nD1 VAL 87 H -0.06 0.88 -0.02 -0.55 8.24 8.49 2q7nD1 VAL 87 HA -0.02 -0.08 0.34 -0.75 4.13 3.61 2q7nD1 VAL 87 HB -0.09 0.11 0.17 -0.04 2.12 2.28 2q7nD1 VAL 87 HG13 -0.03 -0.03 -0.08 -0.04 0.97 0.79 2q7nD1 VAL 87 HG23 0.03 0.02 -0.04 -0.04 0.95 0.91 2q7nD1 VAL 88 H -0.24 0.81 -0.01 -0.55 8.24 8.24 2q7nD1 VAL 88 HA -0.18 -0.07 0.26 -0.75 4.13 3.38 2q7nD1 VAL 88 HB -0.27 0.12 0.17 -0.04 2.12 2.10 2q7nD1 VAL 88 HG13 -0.24 -0.02 -0.16 -0.04 0.97 0.51 2q7nD1 VAL 88 HG23 -0.71 0.06 0.07 -0.04 0.95 0.33 2q7nD1 TYR 89 H -0.01 0.65 -0.15 -0.55 8.29 8.23 2q7nD1 TYR 89 HA -0.10 -0.10 0.68 -0.75 4.56 4.28 2q7nD1 TYR 89 HB2 -0.27 0.17 0.24 -0.04 3.06 3.17 2q7nD1 TYR 89 HB3 -0.25 -0.11 0.35 -0.04 2.98 2.92 2q7nD1 TYR 89 HD2 -0.09 0.05 -0.03 -0.04 7.15 7.04 2q7nD1 TYR 89 HE2 0.06 0.06 -0.10 -0.04 6.85 6.84 2q7nD1 LEU 90 H 0.11 0.58 0.20 -0.55 8.37 8.71 2q7nD1 LEU 90 HA 0.13 -0.08 0.30 -0.75 4.35 3.95 2q7nD1 LEU 90 HB2 -0.01 0.08 0.14 -0.04 1.64 1.81 2q7nD1 LEU 90 HB3 -0.05 -0.10 0.07 -0.04 1.64 1.51 2q7nD1 LEU 90 HG 0.06 0.30 0.04 -0.04 1.64 2.00 2q7nD1 LEU 90 HD13 0.19 -0.03 -0.00 -0.04 0.93 1.05 2q7nD1 LEU 90 HD23 0.34 -0.03 0.06 -0.04 0.89 1.21 2q7nD1 GLY 91 H -0.04 0.79 -0.27 -0.55 8.43 8.36 2q7nD1 GLY 91 HA2 -0.07 -0.07 0.31 -0.51 4.01 3.68 2q7nD1 GLY 91 HA3 -0.06 0.06 0.23 -0.51 4.01 3.72 2q7nD1 THR 92 H -0.08 0.61 0.09 -0.55 8.28 8.35 2q7nD1 THR 92 HA -0.03 -0.01 0.46 -0.75 4.39 4.06 2q7nD1 THR 92 HB -0.01 -0.03 0.00 -0.04 4.32 4.25 2q7nD1 THR 92 HG23 0.01 0.03 0.07 -0.04 1.22 1.29 2q7nD1 SER 93 H -0.11 0.49 -0.15 -0.55 8.46 8.15 2q7nD1 SER 93 HA -0.08 0.09 0.33 -0.75 4.49 4.08 2q7nD1 SER 93 HB2 -0.10 -0.06 0.06 -0.04 3.95 3.82 2q7nD1 SER 93 HB3 -0.01 0.17 0.15 -0.04 3.93 4.20 2q7nD1 LEU 94 H -0.06 1.00 0.13 -0.55 8.37 8.89 2q7nD1 LEU 94 HA -0.07 -0.08 0.38 -0.75 4.35 3.82 2q7nD1 LEU 94 HB2 -0.09 0.23 0.14 -0.04 1.64 1.87 2q7nD1 LEU 94 HB3 -0.08 0.00 0.01 -0.04 1.64 1.54 2q7nD1 LEU 94 HG -0.09 -0.04 -0.02 -0.04 1.64 1.44 2q7nD1 LEU 94 HD13 -0.13 -0.02 0.05 -0.04 0.93 0.79 2q7nD1 LEU 94 HD23 -0.17 -0.01 -0.06 -0.04 0.89 0.61 2q7nD1 GLY 95 H -0.05 0.54 -0.21 -0.55 8.43 8.16 2q7nD1 GLY 95 HA2 -0.05 -0.08 0.34 -0.51 4.01 3.71 2q7nD1 GLY 95 HA3 -0.04 0.08 0.31 -0.51 4.01 3.85 2q7nD1 ASN 96 H -0.04 0.84 -0.38 -0.55 8.53 8.40 2q7nD1 ASN 96 HA -0.02 0.07 0.95 -0.75 4.76 5.00 2q7nD1 ASN 96 HB2 -0.03 0.10 0.27 -0.04 2.88 3.18 2q7nD1 ASN 96 HB3 -0.02 -0.11 0.06 -0.04 2.79 2.67 2q7nD1 ASN 96 HD21 -0.04 -0.02 -0.08 -0.04 7.03 6.85 2q7nD1 ASN 96 HD22 -0.03 0.03 -0.23 -0.04 7.74 7.47 2q7nD1 ILE 97 H -0.03 0.36 0.17 -0.55 8.25 8.20 2q7nD1 ILE 97 HA 0.01 -0.03 0.33 -0.75 4.18 3.74 2q7nD1 ILE 97 HB -0.08 0.06 0.09 -0.04 1.89 1.92 2q7nD1 ILE 97 HG12 -0.05 0.20 -0.11 -0.04 1.49 1.49 2q7nD1 ILE 97 HG13 -0.09 -0.03 0.02 -0.04 1.21 1.07 2q7nD1 ILE 97 HG23 -0.17 -0.01 0.11 -0.04 0.93 0.82 2q7nD1 ILE 97 HD13 -0.03 -0.03 0.02 -0.04 0.88 0.80 2q7nD1 THR 98 H -0.03 0.26 -1.08 -0.55 8.28 6.88 2q7nD1 THR 98 HA 0.01 0.03 0.72 -0.75 4.39 4.40 2q7nD1 THR 98 HB -0.06 0.02 0.04 -0.04 4.32 4.28 2q7nD1 THR 98 HG23 -0.17 -0.01 -0.10 -0.04 1.22 0.89 2q7nD1 ARG 99 H -0.02 0.31 0.08 -0.55 8.46 8.27 2q7nD1 ARG 99 HA -0.00 0.01 0.37 -0.75 4.34 3.96 2q7nD1 ARG 99 HB2 -0.02 0.16 0.25 -0.04 1.90 2.26 2q7nD1 ARG 99 HB3 -0.01 -0.02 0.06 -0.04 1.80 1.79 2q7nD1 ARG 99 HG2 -0.00 -0.04 -0.00 -0.04 1.67 1.58 2q7nD1 ARG 99 HG3 -0.01 -0.01 0.08 -0.04 1.67 1.69 2q7nD1 ARG 99 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 2q7nD1 ARG 99 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 2q7nD1 ASP 100 H 0.01 0.57 -0.58 -0.55 8.40 7.85 2q7nD1 ASP 100 HA 0.02 0.00 0.44 -0.75 4.63 4.35 2q7nD1 ASP 100 HB2 0.06 0.19 -0.08 -0.04 2.71 2.83 2q7nD1 ASP 100 HB3 0.05 -0.02 -0.03 -0.04 2.70 2.66 2q7nD1 GLN 101 H 0.08 0.47 0.05 -0.55 8.47 8.53 2q7nD1 GLN 101 HA 0.03 -0.15 0.16 -0.75 4.36 3.65 2q7nD1 GLN 101 HB2 0.17 0.08 0.16 -0.04 2.15 2.52 2q7nD1 GLN 101 HB3 0.09 -0.03 0.16 -0.04 2.02 2.19 2q7nD1 GLN 101 HG2 0.23 0.27 0.22 -0.04 2.40 3.08 2q7nD1 GLN 101 HG3 0.28 -0.05 0.08 -0.04 2.39 2.66 2q7nD1 GLN 101 HE21 -0.12 -0.01 -0.06 -0.04 6.97 6.74 2q7nD1 GLN 101 HE22 0.12 0.05 -0.01 -0.04 7.69 7.80 2q7nD1 LYS 102 H 0.08 0.60 -0.79 -0.55 8.42 7.76 2q7nD1 LYS 102 HA 0.30 0.04 0.41 -0.75 4.32 4.32 2q7nD1 LYS 102 HB2 0.04 0.05 -0.07 -0.04 1.87 1.85 2q7nD1 LYS 102 HB3 0.05 0.02 -0.05 -0.04 1.79 1.77 2q7nD1 LYS 102 HG2 0.09 -0.04 0.02 -0.04 1.46 1.49 2q7nD1 LYS 102 HG3 0.18 -0.02 0.00 -0.04 1.46 1.58 2q7nD1 LYS 102 HD2 -0.03 -0.04 -0.12 -0.04 1.69 1.47 2q7nD1 LYS 102 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 2q7nD1 LYS 102 HE2 -0.04 0.05 -0.08 -0.04 2.99 2.87 2q7nD1 LYS 102 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 2q7nD1 ILE 103 H 0.04 0.53 -0.13 -0.55 8.25 8.14 2q7nD1 ILE 103 HA 0.01 0.16 0.82 -0.75 4.18 4.42 2q7nD1 ILE 103 HB 0.01 0.03 -0.01 -0.04 1.89 1.88 2q7nD1 ILE 103 HG12 0.02 -0.02 -0.17 -0.04 1.49 1.28 2q7nD1 ILE 103 HG13 0.03 0.04 -0.14 -0.04 1.21 1.09 2q7nD1 ILE 103 HG23 0.01 -0.03 0.08 -0.04 0.93 0.95 2q7nD1 ILE 103 HD13 0.01 -0.02 0.01 -0.04 0.88 0.84 2q7nD1 LEU 104 H 0.00 0.08 -0.07 -0.55 8.37 7.83 2q7nD1 LEU 104 HA -0.02 0.14 0.87 -0.75 4.35 4.58 2q7nD1 LEU 104 HB2 -0.02 -0.03 -0.02 -0.04 1.64 1.53 2q7nD1 LEU 104 HB3 -0.06 0.04 -0.08 -0.04 1.64 1.50 2q7nD1 LEU 104 HG -0.01 -0.02 0.02 -0.04 1.64 1.58 2q7nD1 LEU 104 HD13 0.01 0.04 -0.16 -0.04 0.93 0.77 2q7nD1 LEU 104 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 2q7nD1 ASN 105 H -0.04 0.25 -0.03 -0.55 8.53 8.17 2q7nD1 ASN 105 HA -0.08 0.13 0.76 -0.75 4.76 4.82 2q7nD1 ASN 105 HB2 -0.11 -0.00 0.14 -0.04 2.88 2.87 2q7nD1 ASN 105 HB3 -0.13 -0.10 0.15 -0.04 2.79 2.67 2q7nD1 ASN 105 HD21 -0.17 0.60 -0.10 -0.04 7.03 7.32 2q7nD1 ASN 105 HD22 -0.20 -0.10 -0.17 -0.04 7.74 7.23 2q7nD1 PRO 106 HA -0.16 0.21 0.50 -0.51 4.44 4.48 2q7nD1 PRO 106 HB2 -0.05 -0.03 0.04 -0.04 2.28 2.19 2q7nD1 PRO 106 HB3 -0.03 0.22 0.12 -0.04 2.02 2.28 2q7nD1 PRO 106 HG2 -0.05 -0.24 0.10 -0.04 2.03 1.80 2q7nD1 PRO 106 HG3 -0.03 0.08 0.01 -0.04 2.03 2.05 2q7nD1 PRO 106 HD2 -0.06 0.19 -0.19 -0.04 3.68 3.59 2q7nD1 PRO 106 HD3 -0.04 0.13 -0.54 -0.04 3.65 3.16 2q7nD1 SER 107 H -0.08 0.15 -0.04 -0.55 8.46 7.94 2q7nD1 SER 107 HA -0.07 0.03 0.17 -0.75 4.49 3.86 2q7nD1 SER 107 HB2 -0.07 0.00 0.02 -0.04 3.95 3.86 2q7nD1 SER 107 HB3 -0.05 -0.02 0.04 -0.04 3.93 3.86 2q7nD1 ALA 108 H -0.14 0.14 -0.47 -0.55 8.40 7.39 2q7nD1 ALA 108 HA -0.08 -0.02 0.48 -0.75 4.34 3.96 2q7nD1 ALA 108 HB3 -0.10 0.02 0.11 -0.04 1.41 1.40 2q7nD1 LEU 109 H -0.06 0.26 0.37 -0.55 8.37 8.39 2q7nD1 LEU 109 HA -0.07 0.16 0.45 -0.75 4.35 4.14 2q7nD1 LEU 109 HB2 0.02 -0.04 0.09 -0.04 1.64 1.66 2q7nD1 LEU 109 HB3 -0.03 0.16 0.09 -0.04 1.64 1.81 2q7nD1 LEU 109 HG -0.01 -0.07 0.00 -0.04 1.64 1.52 2q7nD1 LEU 109 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 2q7nD1 LEU 109 HD23 -0.03 -0.01 0.20 -0.04 0.89 1.01 2q7nD1 SER 110 H -0.03 0.09 0.00 -0.55 8.46 7.98 2q7nD1 SER 110 HA 0.00 0.05 0.46 -0.75 4.49 4.26 2q7nD1 SER 110 HB2 -0.02 0.07 -0.05 -0.04 3.95 3.91 2q7nD1 SER 110 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 2q7nD1 LEU 111 H -0.02 0.19 -0.40 -0.55 8.37 7.60 2q7nD1 LEU 111 HA 0.04 0.02 0.39 -0.75 4.35 4.05 2q7nD1 LEU 111 HB2 -0.03 -0.03 0.05 -0.04 1.64 1.59 2q7nD1 LEU 111 HB3 0.04 0.16 0.05 -0.04 1.64 1.84 2q7nD1 LEU 111 HG -0.00 0.05 -0.29 -0.04 1.64 1.36 2q7nD1 LEU 111 HD13 0.08 0.01 -0.02 -0.04 0.93 0.96 2q7nD1 LEU 111 HD23 0.13 -0.03 -0.02 -0.04 0.89 0.94 2q7nD1 HIS 112 H 0.10 0.33 0.02 -0.55 8.41 8.32 2q7nD1 HIS 112 HA 0.00 0.02 0.45 -0.75 4.63 4.35 2q7nD1 HIS 112 HB2 -0.01 -0.01 0.27 -0.04 3.26 3.47 2q7nD1 HIS 112 HB3 -0.01 -0.02 0.03 -0.04 3.20 3.16 2q7nD1 HIS 112 HD2 -0.01 -0.04 0.01 -0.04 6.97 6.89 2q7nD1 HIS 112 HE1 -0.00 -0.01 -0.47 -0.04 7.75 7.22 2q7nD1 SER 113 H 0.10 0.70 -0.02 -0.55 8.46 8.69 2q7nD1 SER 113 HA 0.03 -0.01 0.26 -0.75 4.49 4.02 2q7nD1 SER 113 HB2 0.02 -0.05 0.05 -0.04 3.95 3.94 2q7nD1 SER 113 HB3 0.04 0.08 0.09 -0.04 3.93 4.09 2q7nD1 LYS 114 H 0.04 0.37 -0.37 -0.55 8.42 7.91 2q7nD1 LYS 114 HA 0.03 -0.07 0.29 -0.75 4.32 3.81 2q7nD1 LYS 114 HB2 0.05 0.18 0.25 -0.04 1.87 2.31 2q7nD1 LYS 114 HB3 0.05 -0.08 -0.01 -0.04 1.79 1.72 2q7nD1 LYS 114 HG2 0.03 0.01 0.05 -0.04 1.46 1.51 2q7nD1 LYS 114 HG3 0.04 0.01 -0.02 -0.04 1.46 1.45 2q7nD1 LYS 114 HD2 0.07 -0.07 -0.02 -0.04 1.69 1.62 2q7nD1 LYS 114 HD3 0.05 -0.04 0.05 -0.04 1.68 1.69 2q7nD1 LYS 114 HE2 0.04 0.04 -0.08 -0.04 2.99 2.95 2q7nD1 LYS 114 HE3 0.06 -0.05 -0.05 -0.04 2.99 2.91 2q7nD1 LEU 115 H 0.03 0.63 0.08 -0.55 8.37 8.57 2q7nD1 LEU 115 HA -0.03 -0.04 0.55 -0.75 4.35 4.08 2q7nD1 LEU 115 HB2 -0.04 0.08 0.12 -0.04 1.64 1.75 2q7nD1 LEU 115 HB3 -0.04 -0.05 0.01 -0.04 1.64 1.51 2q7nD1 LEU 115 HG 0.05 0.00 0.10 -0.04 1.64 1.76 2q7nD1 LEU 115 HD13 0.11 0.00 -0.11 -0.04 0.93 0.90 2q7nD1 LEU 115 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.80 2q7nD1 ASN 116 H -0.03 0.76 -0.03 -0.55 8.53 8.68 2q7nD1 ASN 116 HA -0.05 -0.04 0.31 -0.75 4.76 4.23 2q7nD1 ASN 116 HB2 -0.03 0.10 -0.02 -0.04 2.88 2.88 2q7nD1 ASN 116 HB3 -0.04 -0.05 -0.04 -0.04 2.79 2.62 2q7nD1 ASN 116 HD21 -0.13 0.13 -0.03 -0.04 7.03 6.96 2q7nD1 ASN 116 HD22 -0.06 -0.06 -0.08 -0.04 7.74 7.50 2q7nD1 ALA 117 H -0.01 0.66 -0.27 -0.55 8.40 8.24 2q7nD1 ALA 117 HA -0.01 0.03 0.68 -0.75 4.34 4.30 2q7nD1 ALA 117 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 2q7nD1 THR 118 H -0.00 0.73 0.17 -0.55 8.28 8.63 2q7nD1 THR 118 HA 0.00 -0.08 0.35 -0.75 4.39 3.91 2q7nD1 THR 118 HB -0.07 0.08 0.20 -0.04 4.32 4.50 2q7nD1 THR 118 HG23 -0.13 -0.03 0.02 -0.04 1.22 1.04 2q7nD1 ALA 119 H -0.05 0.82 -0.22 -0.55 8.40 8.41 2q7nD1 ALA 119 HA -0.07 -0.03 0.34 -0.75 4.34 3.83 2q7nD1 ALA 119 HB3 -0.05 0.00 0.03 -0.04 1.41 1.35 2q7nD1 ASP 120 H -0.03 0.37 -0.15 -0.55 8.40 8.04 2q7nD1 ASP 120 HA -0.02 -0.03 0.42 -0.75 4.63 4.24 2q7nD1 ASP 120 HB2 -0.02 0.24 0.28 -0.04 2.71 3.17 2q7nD1 ASP 120 HB3 -0.01 0.09 0.18 -0.04 2.70 2.92 2q7nD1 ILE 121 H -0.01 0.47 -0.28 -0.55 8.25 7.88 2q7nD1 ILE 121 HA -0.00 -0.03 0.43 -0.75 4.18 3.82 2q7nD1 ILE 121 HB 0.01 0.11 0.12 -0.04 1.89 2.09 2q7nD1 ILE 121 HG12 0.01 -0.03 -0.03 -0.04 1.49 1.40 2q7nD1 ILE 121 HG13 -0.00 -0.04 -0.04 -0.04 1.21 1.09 2q7nD1 ILE 121 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.78 2q7nD1 ILE 121 HD13 0.01 0.09 -0.14 -0.04 0.88 0.80 2q7nD1 LEU 122 H -0.01 0.60 0.09 -0.55 8.37 8.50 2q7nD1 LEU 122 HA 0.01 -0.07 0.47 -0.75 4.35 4.00 2q7nD1 LEU 122 HB2 -0.04 0.30 0.26 -0.04 1.64 2.11 2q7nD1 LEU 122 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.48 2q7nD1 LEU 122 HG -0.07 -0.03 -0.02 -0.04 1.64 1.49 2q7nD1 LEU 122 HD13 0.01 -0.03 0.06 -0.04 0.93 0.92 2q7nD1 LEU 122 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.72 2q7nD1 ARG 123 H -0.02 0.56 -0.29 -0.55 8.46 8.17 2q7nD1 ARG 123 HA -0.00 -0.02 0.35 -0.75 4.34 3.91 2q7nD1 ARG 123 HB2 -0.02 0.08 0.16 -0.04 1.90 2.08 2q7nD1 ARG 123 HB3 -0.01 0.04 0.18 -0.04 1.80 1.96 2q7nD1 ARG 123 HG2 -0.00 -0.07 0.08 -0.04 1.67 1.64 2q7nD1 ARG 123 HG3 -0.02 0.04 0.08 -0.04 1.67 1.73 2q7nD1 ARG 123 HD2 -0.02 -0.00 -0.11 -0.04 3.22 3.05 2q7nD1 ARG 123 HD3 0.00 -0.10 -0.10 -0.04 3.22 2.98 2q7nD1 GLY 124 H -0.00 0.48 -0.02 -0.55 8.43 8.34 2q7nD1 GLY 124 HA2 0.01 -0.01 0.44 -0.51 4.01 3.95 2q7nD1 GLY 124 HA3 0.00 0.03 0.33 -0.51 4.01 3.87 2q7nD1 LEU 125 H 0.01 0.68 0.08 -0.55 8.37 8.59 2q7nD1 LEU 125 HA 0.02 -0.10 0.32 -0.75 4.35 3.84 2q7nD1 LEU 125 HB2 0.02 0.10 0.05 -0.04 1.64 1.78 2q7nD1 LEU 125 HB3 0.04 0.15 0.12 -0.04 1.64 1.91 2q7nD1 LEU 125 HG 0.05 -0.07 0.04 -0.04 1.64 1.62 2q7nD1 LEU 125 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.84 2q7nD1 LEU 125 HD23 0.06 0.00 -0.03 -0.04 0.89 0.88 2q7nD1 LEU 126 H 0.05 0.64 -0.52 -0.55 8.37 7.99 2q7nD1 LEU 126 HA 0.17 -0.07 0.40 -0.75 4.35 4.09 2q7nD1 LEU 126 HB2 0.04 0.10 0.12 -0.04 1.64 1.85 2q7nD1 LEU 126 HB3 0.07 0.30 0.27 -0.04 1.64 2.24 2q7nD1 LEU 126 HG 0.39 -0.13 -0.04 -0.04 1.64 1.82 2q7nD1 LEU 126 HD13 -0.16 -0.00 -0.00 -0.04 0.93 0.72 2q7nD1 LEU 126 HD23 0.18 -0.01 -0.14 -0.04 0.89 0.88 2q7nD1 SER 127 H 0.07 0.52 0.20 -0.55 8.46 8.71 2q7nD1 SER 127 HA 0.09 -0.06 0.39 -0.75 4.49 4.15 2q7nD1 SER 127 HB2 0.07 0.11 0.19 -0.04 3.95 4.27 2q7nD1 SER 127 HB3 0.08 0.08 0.06 -0.04 3.93 4.12 2q7nD1 ASN 128 H 0.05 0.62 -0.37 -0.55 8.53 8.28 2q7nD1 ASN 128 HA 0.03 0.02 0.54 -0.75 4.76 4.59 2q7nD1 ASN 128 HB2 0.03 0.23 0.02 -0.04 2.88 3.11 2q7nD1 ASN 128 HB3 0.01 -0.11 -0.10 -0.04 2.79 2.55 2q7nD1 ASN 128 HD21 0.04 -0.05 -0.06 -0.04 7.03 6.92 2q7nD1 ASN 128 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.68 2q7nD1 VAL 129 H 0.05 0.80 0.14 -0.55 8.24 8.68 2q7nD1 VAL 129 HA 0.02 -0.08 0.39 -0.75 4.13 3.70 2q7nD1 VAL 129 HB 0.12 0.23 0.30 -0.04 2.12 2.72 2q7nD1 VAL 129 HG13 0.03 -0.04 -0.11 -0.04 0.97 0.81 2q7nD1 VAL 129 HG23 0.10 -0.01 0.09 -0.04 0.95 1.10 2q7nD1 LEU 130 H -0.01 0.59 -0.21 -0.55 8.37 8.20 2q7nD1 LEU 130 HA -0.26 -0.02 0.24 -0.75 4.35 3.55 2q7nD1 LEU 130 HB2 -0.09 0.13 -0.01 -0.04 1.64 1.63 2q7nD1 LEU 130 HB3 -0.04 0.01 -0.00 -0.04 1.64 1.57 2q7nD1 LEU 130 HG -0.39 -0.06 -0.18 -0.04 1.64 0.97 2q7nD1 LEU 130 HD13 -0.00 0.01 -0.21 -0.04 0.93 0.68 2q7nD1 LEU 130 HD23 -0.08 -0.02 -0.52 -0.04 0.89 0.23 2q7nD1 CYS 131 H -0.02 0.46 -0.10 -0.55 8.50 8.30 2q7nD1 CYS 131 HA -0.02 -0.01 0.35 -0.75 4.58 4.15 2q7nD1 CYS 131 HB2 0.01 0.45 0.27 -0.04 2.97 3.66 2q7nD1 CYS 131 HB3 0.00 -0.01 -0.03 -0.04 2.97 2.89 2q7nD1 ARG 132 H -0.02 0.46 -0.56 -0.55 8.46 7.78 2q7nD1 ARG 132 HA 0.01 -0.03 0.42 -0.75 4.34 3.98 2q7nD1 ARG 132 HB2 -0.00 -0.11 0.04 -0.04 1.90 1.79 2q7nD1 ARG 132 HB3 -0.04 0.32 0.19 -0.04 1.80 2.22 2q7nD1 ARG 132 HG2 -0.04 -0.03 -0.03 -0.04 1.67 1.53 2q7nD1 ARG 132 HG3 -0.04 0.05 -0.25 -0.04 1.67 1.39 2q7nD1 ARG 132 HD2 0.04 -0.04 0.01 -0.04 3.22 3.20 2q7nD1 ARG 132 HD3 0.04 -0.10 0.00 -0.04 3.22 3.12 2q7nD1 LEU 133 H -0.10 0.50 0.12 -0.55 8.37 8.34 2q7nD1 LEU 133 HA -0.10 0.03 0.32 -0.75 4.35 3.84 2q7nD1 LEU 133 HB2 -0.19 0.09 0.08 -0.04 1.64 1.58 2q7nD1 LEU 133 HB3 -0.13 -0.15 0.05 -0.04 1.64 1.36 2q7nD1 LEU 133 HG -0.28 -0.02 0.02 -0.04 1.64 1.32 2q7nD1 LEU 133 HD13 -0.16 0.09 -0.08 -0.04 0.93 0.74 2q7nD1 LEU 133 HD23 -0.16 -0.01 -0.01 -0.04 0.89 0.67 2q7nD1 CYS 134 H -0.06 0.48 -0.78 -0.55 8.50 7.60 2q7nD1 CYS 134 HA -0.08 -0.09 0.82 -0.75 4.58 4.47 2q7nD1 CYS 134 HB2 -0.06 0.21 -0.05 -0.04 2.97 3.02 2q7nD1 CYS 134 HB3 -0.08 -0.02 0.03 -0.04 2.97 2.86 2q7nD1 SER 135 H -0.04 0.61 -0.02 -0.55 8.46 8.47 2q7nD1 SER 135 HA -0.19 0.06 0.90 -0.75 4.49 4.50 2q7nD1 SER 135 HB2 -0.00 0.09 0.21 -0.04 3.95 4.21 2q7nD1 SER 135 HB3 -0.01 -0.08 0.02 -0.04 3.93 3.81 2q7nD1 LYS 136 H -0.10 0.14 0.10 -0.55 8.42 8.01 2q7nD1 LYS 136 HA 0.12 0.01 0.29 -0.75 4.32 3.98 2q7nD1 LYS 136 HB2 0.01 -0.03 -0.01 -0.04 1.87 1.80 2q7nD1 LYS 136 HB3 -0.08 0.03 0.27 -0.04 1.79 1.97 2q7nD1 LYS 136 HG2 -0.02 0.01 0.05 -0.04 1.46 1.46 2q7nD1 LYS 136 HG3 0.03 -0.01 0.07 -0.04 1.46 1.50 2q7nD1 LYS 136 HD2 -0.07 0.00 0.06 -0.04 1.69 1.63 2q7nD1 LYS 136 HD3 -0.04 -0.01 0.03 -0.04 1.68 1.62 2q7nD1 LYS 136 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2q7nD1 LYS 136 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 2q7nD1 TYR 137 H 0.04 -0.14 -0.39 -0.55 8.29 7.25 2q7nD1 TYR 137 HA 0.05 0.00 0.10 -0.75 4.56 3.96 2q7nD1 TYR 137 HB2 -0.03 0.10 -0.04 -0.04 3.06 3.05 2q7nD1 TYR 137 HB3 -0.01 -0.08 0.07 -0.04 2.98 2.93 2q7nD1 TYR 137 HD2 -0.00 0.10 -0.03 -0.04 7.15 7.18 2q7nD1 TYR 137 HE2 0.01 -0.13 0.05 -0.04 6.85 6.74 2q7nD1 HIS 138 H -0.02 0.06 -0.26 -0.55 8.41 7.65 2q7nD1 HIS 138 HA 0.02 0.10 0.33 -0.75 4.63 4.33 2q7nD1 HIS 138 HB2 0.01 0.09 -0.46 -0.04 3.26 2.86 2q7nD1 HIS 138 HB3 0.01 0.03 0.13 -0.04 3.20 3.32 2q7nD1 HIS 138 HD2 -0.02 -0.08 -0.11 -0.04 6.97 6.71 2q7nD1 HIS 138 HE1 0.00 0.01 0.05 -0.04 7.75 7.77 2q7nD1 VAL 139 H 0.04 0.44 -0.18 -0.55 8.24 7.99 2q7nD1 VAL 139 HA 0.01 0.08 0.20 -0.75 4.13 3.66 2q7nD1 VAL 139 HB -0.01 0.02 0.06 -0.04 2.12 2.14 2q7nD1 VAL 139 HG13 -0.11 -0.03 -0.17 -0.04 0.97 0.61 2q7nD1 VAL 139 HG23 -0.11 -0.00 0.05 -0.04 0.95 0.85 2q7nD1 GLY 140 H -0.02 0.04 -0.28 -0.55 8.43 7.63 2q7nD1 GLY 140 HA2 0.04 -0.04 0.30 -0.51 4.01 3.80 2q7nD1 GLY 140 HA3 0.04 0.22 0.69 -0.51 4.01 4.45 2q7nD1 HIS 141 H -0.22 0.40 -0.27 -0.55 8.41 7.77 2q7nD1 HIS 141 HA -0.02 0.05 0.33 -0.75 4.63 4.23 2q7nD1 HIS 141 HB2 0.02 0.12 0.11 -0.04 3.26 3.47 2q7nD1 HIS 141 HB3 0.01 0.14 0.12 -0.04 3.20 3.42 2q7nD1 HIS 141 HD2 0.01 0.00 -0.28 -0.04 6.97 6.66 2q7nD1 HIS 141 HE1 0.02 -0.03 -0.09 -0.04 7.75 7.61 2q7nD1 VAL 142 H 0.16 0.33 0.09 -0.55 8.24 8.27 2q7nD1 VAL 142 HA -0.04 0.16 1.04 -0.75 4.13 4.52 2q7nD1 VAL 142 HB 0.39 0.03 0.04 -0.04 2.12 2.54 2q7nD1 VAL 142 HG13 0.19 0.06 -0.07 -0.04 0.97 1.11 2q7nD1 VAL 142 HG23 -0.33 -0.01 -0.20 -0.04 0.95 0.37 2q7nD1 ASP 143 H 0.09 0.12 0.09 -0.55 8.40 8.15 2q7nD1 ASP 143 HA 0.15 0.05 0.52 -0.75 4.63 4.59 2q7nD1 ASP 143 HB2 0.08 -0.04 0.13 -0.04 2.71 2.85 2q7nD1 ASP 143 HB3 0.07 0.04 -0.06 -0.04 2.70 2.71 2q7nD1 VAL 144 H 0.01 0.20 0.24 -0.55 8.24 8.15 2q7nD1 VAL 144 HA -0.01 0.14 0.72 -0.75 4.13 4.22 2q7nD1 VAL 144 HB -0.17 0.02 -0.10 -0.04 2.12 1.83 2q7nD1 VAL 144 HG13 -0.12 0.03 -0.08 -0.04 0.97 0.76 2q7nD1 VAL 144 HG23 -0.08 0.06 -0.02 -0.04 0.95 0.86 2q7nD1 THR 145 H -0.02 0.27 0.14 -0.55 8.28 8.12 2q7nD1 THR 145 HA -0.03 0.09 0.57 -0.75 4.39 4.26 2q7nD1 THR 145 HB 0.10 0.13 0.05 -0.04 4.32 4.55 2q7nD1 THR 145 HG23 0.06 -0.02 -0.04 -0.04 1.22 1.18 2q7nD1 TYR 146 H 0.28 0.07 0.07 -0.55 8.29 8.16 2q7nD1 TYR 146 HA -0.17 0.10 0.41 -0.75 4.56 4.15 2q7nD1 TYR 146 HB2 -0.11 0.05 -0.14 -0.04 3.06 2.81 2q7nD1 TYR 146 HB3 -0.14 0.01 -0.01 -0.04 2.98 2.81 2q7nD1 TYR 146 HD2 -0.06 0.00 0.03 -0.04 7.15 7.09 2q7nD1 TYR 146 HE2 -0.03 -0.01 -0.01 -0.04 6.85 6.76 2q7nD1 GLY 147 H -0.40 0.11 0.16 -0.55 8.43 7.76 2q7nD1 GLY 147 HA2 -1.37 0.10 0.32 -0.51 4.01 2.55 2q7nD1 GLY 147 HA3 -1.17 0.00 0.39 -0.51 4.01 2.72 2q7nD1 PRO 148 HA -0.04 0.04 0.67 -0.51 4.44 4.59 2q7nD1 PRO 148 HB2 -0.00 0.02 -0.08 -0.04 2.28 2.17 2q7nD1 PRO 148 HB3 0.04 0.04 -0.01 -0.04 2.02 2.05 2q7nD1 PRO 148 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 2q7nD1 PRO 148 HG3 0.09 0.07 0.03 -0.04 2.03 2.18 2q7nD1 PRO 148 HD2 -0.18 0.10 0.17 -0.04 3.68 3.73 2q7nD1 PRO 148 HD3 -0.49 0.09 0.19 -0.04 3.65 3.40 2q7nD1 ASP 149 H -0.03 0.03 0.01 -0.55 8.40 7.86 2q7nD1 ASP 149 HA -0.02 -0.16 0.21 -0.75 4.63 3.90 2q7nD1 ASP 149 HB2 -0.04 0.37 0.29 -0.04 2.71 3.30 2q7nD1 ASP 149 HB3 -0.03 0.01 0.02 -0.04 2.70 2.66 2q7nD1 THR 150 H -0.03 0.04 0.08 -0.55 8.28 7.82 2q7nD1 THR 150 HA -0.05 0.23 0.59 -0.75 4.39 4.40 2q7nD1 THR 150 HB -0.04 0.04 0.10 -0.04 4.32 4.38 2q7nD1 THR 150 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 2q7nD1 SER 151 H -0.01 -0.08 -0.14 -0.55 8.46 7.68 2q7nD1 SER 151 HA -0.01 0.13 0.08 -0.75 4.49 3.93 2q7nD1 SER 151 HB2 -0.00 -0.00 0.02 -0.04 3.95 3.92 2q7nD1 SER 151 HB3 -0.01 0.24 0.22 -0.04 3.93 4.34 2q7nD1 GLY 152 H 0.01 0.15 0.11 -0.55 8.43 8.15 2q7nD1 GLY 152 HA2 0.02 0.02 0.30 -0.51 4.01 3.85 2q7nD1 GLY 152 HA3 0.02 0.15 0.59 -0.51 4.01 4.26 2q7nD1 LYS 153 H 0.03 0.17 -0.20 -0.55 8.42 7.86 2q7nD1 LYS 153 HA 0.02 0.11 0.03 -0.75 4.32 3.73 2q7nD1 LYS 153 HB2 0.02 0.39 0.57 -0.04 1.87 2.81 2q7nD1 LYS 153 HB3 0.04 -0.22 0.12 -0.04 1.79 1.69 2q7nD1 LYS 153 HG2 0.03 -0.04 -0.19 -0.04 1.46 1.22 2q7nD1 LYS 153 HG3 0.02 0.06 0.01 -0.04 1.46 1.51 2q7nD1 LYS 153 HD2 0.03 0.04 0.04 -0.04 1.69 1.75 2q7nD1 LYS 153 HD3 0.04 -0.09 0.03 -0.04 1.68 1.61 2q7nD1 LYS 153 HE2 0.02 0.04 0.00 -0.04 2.99 3.02 2q7nD1 LYS 153 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 2q7nD1 ASP 154 H 0.06 0.17 0.05 -0.55 8.40 8.14 2q7nD1 ASP 154 HA 0.08 0.09 0.33 -0.75 4.63 4.38 2q7nD1 ASP 154 HB2 0.18 -0.29 0.20 -0.04 2.71 2.77 2q7nD1 ASP 154 HB3 0.17 0.06 0.13 -0.04 2.70 3.02 2q7nD1 VAL 155 H 0.07 0.15 0.15 -0.55 8.24 8.07 2q7nD1 VAL 155 HA 0.05 0.16 0.44 -0.75 4.13 4.02 2q7nD1 VAL 155 HB 0.09 -0.01 0.03 -0.04 2.12 2.19 2q7nD1 VAL 155 HG13 0.03 0.03 0.04 -0.04 0.97 1.03 2q7nD1 VAL 155 HG23 0.04 0.00 0.10 -0.04 0.95 1.06 2q7nD1 PHE 156 H 0.23 -0.05 -0.52 -0.55 8.34 7.45 2q7nD1 PHE 156 HA 0.11 0.15 0.33 -0.75 4.62 4.46 2q7nD1 PHE 156 HB2 0.06 0.06 0.07 -0.04 3.15 3.30 2q7nD1 PHE 156 HB3 0.05 -0.14 0.10 -0.04 3.06 3.03 2q7nD1 PHE 156 HD2 0.10 -0.01 -0.02 -0.04 7.28 7.30 2q7nD1 PHE 156 HE2 -0.03 0.04 -0.04 -0.04 7.38 7.31 2q7nD1 PHE 156 HZ -0.05 0.05 -0.04 -0.04 7.32 7.23 2q7nD1 GLN 157 H 0.20 0.02 -0.02 -0.55 8.47 8.13 2q7nD1 GLN 157 HA -0.18 0.01 0.42 -0.75 4.36 3.86 2q7nD1 GLN 157 HB2 0.05 0.10 -0.02 -0.04 2.15 2.24 2q7nD1 GLN 157 HB3 0.03 -0.02 -0.03 -0.04 2.02 1.95 2q7nD1 GLN 157 HG2 0.24 -0.01 0.10 -0.04 2.40 2.68 2q7nD1 GLN 157 HG3 0.12 -0.09 0.05 -0.04 2.39 2.43 2q7nD1 GLN 157 HE21 0.07 0.05 -0.00 -0.04 6.97 7.05 2q7nD1 GLN 157 HE22 0.09 -0.02 -0.00 -0.04 7.69 7.71 2q7nD1 LYS 158 H 0.00 0.54 -0.42 -0.55 8.42 7.99 2q7nD1 LYS 158 HA 0.00 -0.06 0.15 -0.75 4.32 3.65 2q7nD1 LYS 158 HB2 0.01 0.16 0.06 -0.04 1.87 2.06 2q7nD1 LYS 158 HB3 0.02 -0.01 0.00 -0.04 1.79 1.76 2q7nD1 LYS 158 HG2 0.01 -0.06 -0.05 -0.04 1.46 1.32 2q7nD1 LYS 158 HG3 0.02 0.04 -0.17 -0.04 1.46 1.31 2q7nD1 LYS 158 HD2 0.02 0.05 -0.06 -0.04 1.69 1.66 2q7nD1 LYS 158 HD3 0.02 0.00 -0.05 -0.04 1.68 1.61 2q7nD1 LYS 158 HE2 0.01 -0.04 -0.16 -0.04 2.99 2.76 2q7nD1 LYS 158 HE3 0.01 0.01 -0.09 -0.04 2.99 2.87 2q7nD1 LYS 159 H -0.09 0.54 -0.33 -0.55 8.42 7.99 2q7nD1 LYS 159 HA -0.04 0.05 0.63 -0.75 4.32 4.20 2q7nD1 LYS 159 HB2 -0.11 0.10 0.23 -0.04 1.87 2.05 2q7nD1 LYS 159 HB3 -0.54 -0.05 0.05 -0.04 1.79 1.22 2q7nD1 LYS 159 HG2 -0.13 -0.06 0.03 -0.04 1.46 1.26 2q7nD1 LYS 159 HG3 -0.02 0.18 0.08 -0.04 1.46 1.66 2q7nD1 LYS 159 HD2 0.07 -0.03 0.05 -0.04 1.69 1.75 2q7nD1 LYS 159 HD3 -0.24 -0.02 0.12 -0.04 1.68 1.50 2q7nD1 LYS 159 HE2 -0.03 -0.05 0.00 -0.04 2.99 2.87 2q7nD1 LYS 159 HE3 0.08 -0.14 -0.06 -0.04 2.99 2.83 2q7nD1 LYS 160 H -0.23 0.47 0.09 -0.55 8.42 8.20 2q7nD1 LYS 160 HA 0.19 0.00 0.43 -0.75 4.32 4.18 2q7nD1 LYS 160 HB2 -0.52 0.01 0.11 -0.04 1.87 1.43 2q7nD1 LYS 160 HB3 -0.16 -0.04 0.28 -0.04 1.79 1.82 2q7nD1 LYS 160 HG2 0.05 -0.01 -0.12 -0.04 1.46 1.34 2q7nD1 LYS 160 HG3 0.02 -0.00 -0.03 -0.04 1.46 1.41 2q7nD1 LYS 160 HD2 0.04 -0.06 0.00 -0.04 1.69 1.63 2q7nD1 LYS 160 HD3 0.02 -0.04 0.00 -0.04 1.68 1.62 2q7nD1 LYS 160 HE2 0.06 0.14 -0.02 -0.04 2.99 3.14 2q7nD1 LYS 160 HE3 0.12 -0.00 0.01 -0.04 2.99 3.07 2q7nD1 LEU 161 H -0.03 0.71 0.13 -0.55 8.37 8.63 2q7nD1 LEU 161 HA 0.03 -0.02 0.18 -0.75 4.35 3.78 2q7nD1 LEU 161 HB2 0.00 0.05 -0.05 -0.04 1.64 1.61 2q7nD1 LEU 161 HB3 0.02 0.02 -0.09 -0.04 1.64 1.54 2q7nD1 LEU 161 HG 0.02 -0.02 0.03 -0.04 1.64 1.63 2q7nD1 LEU 161 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.84 2q7nD1 LEU 161 HD23 0.04 0.00 -0.01 -0.04 0.89 0.88 2q7nD1 GLY 162 H 0.02 0.26 -0.67 -0.55 8.43 7.49 2q7nD1 GLY 162 HA2 -0.08 -0.06 0.49 -0.51 4.01 3.86 2q7nD1 GLY 162 HA3 -0.01 0.15 0.35 -0.51 4.01 3.99 2q7nD1 CYS 163 H 0.18 0.85 0.18 -0.55 8.50 9.16 2q7nD1 CYS 163 HA -0.01 -0.08 0.50 -0.75 4.58 4.23 2q7nD1 CYS 163 HB2 0.18 0.21 0.24 -0.04 2.97 3.57 2q7nD1 CYS 163 HB3 0.21 -0.08 0.27 -0.04 2.97 3.33 2q7nD1 GLN 164 H 0.10 0.89 0.02 -0.55 8.47 8.94 2q7nD1 GLN 164 HA 0.10 -0.01 0.14 -0.75 4.36 3.83 2q7nD1 GLN 164 HB2 0.07 -0.02 -0.19 -0.04 2.15 1.97 2q7nD1 GLN 164 HB3 0.05 0.04 -0.05 -0.04 2.02 2.02 2q7nD1 GLN 164 HG2 0.03 -0.13 0.01 -0.04 2.40 2.28 2q7nD1 GLN 164 HG3 0.05 0.16 0.15 -0.04 2.39 2.71 2q7nD1 GLN 164 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.94 2q7nD1 GLN 164 HE22 0.03 -0.07 -0.03 -0.04 7.69 7.57 2q7nD1 LEU 165 H 0.03 0.51 -0.50 -0.55 8.37 7.86 2q7nD1 LEU 165 HA 0.06 -0.02 0.57 -0.75 4.35 4.20 2q7nD1 LEU 165 HB2 0.06 0.03 0.17 -0.04 1.64 1.87 2q7nD1 LEU 165 HB3 -0.01 0.17 0.30 -0.04 1.64 2.07 2q7nD1 LEU 165 HG 0.13 -0.13 -0.22 -0.04 1.64 1.38 2q7nD1 LEU 165 HD13 0.26 -0.01 0.03 -0.04 0.93 1.17 2q7nD1 LEU 165 HD23 0.02 -0.02 0.00 -0.04 0.89 0.86 2q7nD1 LEU 166 H -0.01 0.55 0.22 -0.55 8.37 8.57 2q7nD1 LEU 166 HA 0.16 -0.11 0.39 -0.75 4.35 4.04 2q7nD1 LEU 166 HB2 0.12 0.20 0.22 -0.04 1.64 2.15 2q7nD1 LEU 166 HB3 0.34 -0.10 0.02 -0.04 1.64 1.86 2q7nD1 LEU 166 HG -0.16 0.08 0.15 -0.04 1.64 1.68 2q7nD1 LEU 166 HD13 -0.39 -0.00 -0.03 -0.04 0.93 0.46 2q7nD1 LEU 166 HD23 0.02 -0.04 0.03 -0.04 0.89 0.87 2q7nD1 GLY 167 H 0.17 0.63 -0.57 -0.55 8.43 8.12 2q7nD1 GLY 167 HA2 -0.27 -0.05 0.29 -0.51 4.01 3.47 2q7nD1 GLY 167 HA3 0.02 0.15 0.02 -0.51 4.01 3.69 2q7nD1 LYS 168 H -0.04 0.74 -0.02 -0.55 8.42 8.56 2q7nD1 LYS 168 HA -0.19 0.03 0.64 -0.75 4.32 4.05 2q7nD1 LYS 168 HB2 -0.26 -0.04 0.09 -0.04 1.87 1.62 2q7nD1 LYS 168 HB3 -0.22 0.07 0.17 -0.04 1.79 1.76 2q7nD1 LYS 168 HG2 -1.78 0.04 -0.05 -0.04 1.46 -0.37 2q7nD1 LYS 168 HG3 -0.62 -0.12 -0.11 -0.04 1.46 0.56 2q7nD1 LYS 168 HD2 -0.35 -0.03 -0.03 -0.04 1.69 1.25 2q7nD1 LYS 168 HD3 -0.43 0.03 -0.22 -0.04 1.68 1.02 2q7nD1 LYS 168 HE2 -1.13 0.04 -0.08 -0.04 2.99 1.77 2q7nD1 LYS 168 HE3 -0.54 -0.05 -0.06 -0.04 2.99 2.30 2q7nD1 TYR 169 H 0.13 0.39 -0.02 -0.55 8.29 8.24 2q7nD1 TYR 169 HA 0.04 -0.02 0.41 -0.75 4.56 4.24 2q7nD1 TYR 169 HB2 0.07 -0.01 0.10 -0.04 3.06 3.18 2q7nD1 TYR 169 HB3 0.02 0.10 0.21 -0.04 2.98 3.27 2q7nD1 TYR 169 HD2 0.04 0.02 0.01 -0.04 7.15 7.17 2q7nD1 TYR 169 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 2q7nD1 LYS 170 H -0.02 0.72 -0.01 -0.55 8.42 8.56 2q7nD1 LYS 170 HA -0.48 -0.07 0.37 -0.75 4.32 3.38 2q7nD1 LYS 170 HB2 -0.16 -0.07 -0.02 -0.04 1.87 1.58 2q7nD1 LYS 170 HB3 -0.29 0.21 0.03 -0.04 1.79 1.71 2q7nD1 LYS 170 HG2 -0.22 0.03 -0.38 -0.04 1.46 0.85 2q7nD1 LYS 170 HG3 -0.19 -0.13 -0.02 -0.04 1.46 1.09 2q7nD1 LYS 170 HD2 -0.61 -0.05 -0.02 -0.04 1.69 0.96 2q7nD1 LYS 170 HD3 -0.52 0.15 -0.01 -0.04 1.68 1.26 2q7nD1 LYS 170 HE2 -0.18 0.01 -0.09 -0.04 2.99 2.69 2q7nD1 LYS 170 HE3 -0.17 -0.06 -0.01 -0.04 2.99 2.71 2q7nD1 GLN 171 H -0.19 0.28 -0.49 -0.55 8.47 7.53 2q7nD1 GLN 171 HA -0.15 -0.01 0.41 -0.75 4.36 3.86 2q7nD1 GLN 171 HB2 -0.17 0.16 0.25 -0.04 2.15 2.35 2q7nD1 GLN 171 HB3 -0.16 0.08 0.26 -0.04 2.02 2.16 2q7nD1 GLN 171 HG2 -0.10 -0.06 0.09 -0.04 2.40 2.28 2q7nD1 GLN 171 HG3 -0.12 -0.01 0.07 -0.04 2.39 2.29 2q7nD1 GLN 171 HE21 -0.06 -0.03 -0.06 -0.04 6.97 6.78 2q7nD1 GLN 171 HE22 -0.06 -0.03 -0.02 -0.04 7.69 7.53 2q7nD1 ILE 172 H -0.14 0.84 0.11 -0.55 8.25 8.51 2q7nD1 ILE 172 HA -0.07 0.06 0.44 -0.75 4.18 3.86 2q7nD1 ILE 172 HB -0.01 0.11 0.11 -0.04 1.89 2.06 2q7nD1 ILE 172 HG12 -0.17 0.04 -0.02 -0.04 1.49 1.30 2q7nD1 ILE 172 HG13 0.03 0.03 -0.04 -0.04 1.21 1.19 2q7nD1 ILE 172 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.69 2q7nD1 ILE 172 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.78 2q7nD1 ILE 173 H -0.18 0.74 0.14 -0.55 8.25 8.40 2q7nD1 ILE 173 HA -0.07 -0.04 0.42 -0.75 4.18 3.74 2q7nD1 ILE 173 HB -0.36 0.03 0.09 -0.04 1.89 1.60 2q7nD1 ILE 173 HG12 -0.05 -0.06 -0.15 -0.04 1.49 1.18 2q7nD1 ILE 173 HG13 -0.06 -0.01 0.01 -0.04 1.21 1.11 2q7nD1 ILE 173 HG23 -0.47 0.05 -0.08 -0.04 0.93 0.39 2q7nD1 ILE 173 HD13 0.11 -0.01 0.06 -0.04 0.88 1.00 2q7nD1 ALA 174 H -0.14 0.34 -0.62 -0.55 8.40 7.44 2q7nD1 ALA 174 HA -0.06 -0.02 0.39 -0.75 4.34 3.89 2q7nD1 ALA 174 HB3 -0.07 0.08 0.08 -0.04 1.41 1.45 2q7nD1 VAL 175 H -0.04 0.54 -0.18 -0.55 8.24 8.01 2q7nD1 VAL 175 HA 0.04 0.08 0.54 -0.75 4.13 4.04 2q7nD1 VAL 175 HB 0.03 0.05 0.13 -0.04 2.12 2.30 2q7nD1 VAL 175 HG13 0.17 -0.02 -0.15 -0.04 0.97 0.93 2q7nD1 VAL 175 HG23 0.00 0.02 0.02 -0.04 0.95 0.96 2q7nD1 LEU 176 H -0.07 0.45 0.01 -0.55 8.37 8.22 2q7nD1 LEU 176 HA -0.14 -0.02 0.30 -0.75 4.35 3.74 2q7nD1 LEU 176 HB2 -0.04 0.09 0.17 -0.04 1.64 1.83 2q7nD1 LEU 176 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.57 2q7nD1 LEU 176 HG -0.19 0.13 -0.15 -0.04 1.64 1.39 2q7nD1 LEU 176 HD13 -0.07 -0.03 -0.03 -0.04 0.93 0.76 2q7nD1 LEU 176 HD23 -0.91 -0.00 -0.03 -0.04 0.89 -0.09 2q7nD1 ALA 177 H 0.01 0.64 -0.29 -0.55 8.40 8.21 2q7nD1 ALA 177 HA 0.02 -0.10 0.23 -0.75 4.34 3.74 2q7nD1 ALA 177 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 2q7nD1 GLN 178 H 0.03 0.27 -0.05 -0.55 8.47 8.18 2q7nD1 GLN 178 HA 0.04 0.01 0.44 -0.75 4.36 4.09 2q7nD1 GLN 178 HB2 0.03 0.12 0.20 -0.04 2.15 2.46 2q7nD1 GLN 178 HB3 0.03 -0.05 0.21 -0.04 2.02 2.18 2q7nD1 GLN 178 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 2q7nD1 GLN 178 HG3 0.01 -0.02 0.04 -0.04 2.39 2.39 2q7nD1 GLN 178 HE21 0.01 -0.03 0.02 -0.04 6.97 6.92 2q7nD1 GLN 178 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 2q7nD1 ALA 179 H 0.18 0.60 -0.23 -0.55 8.40 8.40 2q7nD1 ALA 179 HA 0.14 0.09 0.93 -0.75 4.34 4.75 2q7nD1 ALA 179 HB3 0.33 0.05 -0.01 -0.04 1.41 1.73 2q7nD1 PHE 180 H 0.59 0.41 0.16 -0.55 8.34 8.94 2q7nD1 PHE 180 HA 0.05 0.23 0.83 -0.75 4.62 4.98 2q7nD1 PHE 180 HB2 0.06 -0.06 0.07 -0.04 3.15 3.17 2q7nD1 PHE 180 HB3 0.11 0.09 -0.10 -0.04 3.06 3.12 2q7nD1 PHE 180 HD2 0.09 0.04 0.11 -0.04 7.28 7.47 2q7nD1 PHE 180 HE2 0.01 -0.02 0.00 -0.04 7.38 7.33 2q7nD1 PHE 180 HZ 0.01 -0.03 0.00 -0.04 7.32 7.26