============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 16 0.900 12.802 10.236 55.334 -99.200 -91.000 PHE 19 1.000 8.488 18.053 54.579 -99.200 -91.000 TYR 36 0.840 17.998 15.237 42.329 -99.200 -91.000 TRP 43 1.040 15.095 11.762 36.807 -99.200 -91.000 TRP6 43 1.020 14.106 11.656 34.646 -99.200 -91.000 TYR 46 0.840 11.647 5.517 42.309 -99.200 -91.000 PHE 49 1.000 6.873 8.635 30.912 -99.200 -91.000 TYR 52 0.840 -3.810 3.743 25.910 -99.200 -91.000 TYR 54 0.840 -1.978 12.466 36.035 -99.200 -91.000 PHE 66 1.000 8.767 13.427 52.731 -99.200 -91.000 TRP 72 1.040 3.408 14.820 34.109 -99.200 -91.000 TRP6 72 1.020 1.271 15.504 34.842 -99.200 -91.000 HIS 76 0.900 -0.348 10.774 28.827 -99.200 -91.000 HIS 81 0.900 -4.798 18.912 40.543 -99.200 -91.000 HIS 83 0.900 -2.977 20.657 44.785 -99.200 -91.000 HIS 87 0.900 2.461 23.211 53.689 -99.200 -91.000 PHE 89 1.000 6.956 22.106 49.072 -99.200 -91.000 PHE 102 1.000 -8.755 26.853 35.734 -99.200 -91.000 TRP 104 1.040 -10.152 27.194 46.579 -99.200 -91.000 TRP6 104 1.020 -10.816 24.953 46.923 -99.200 -91.000 TYR 126 0.840 3.573 25.845 48.754 -99.200 -91.000 HIS 134 0.900 -1.555 22.747 40.477 -99.200 -91.000 HIS 141 0.900 0.781 18.011 19.440 -99.200 -91.000 HIS 149 0.900 4.152 16.153 40.848 -99.200 -91.000 TYR 151 0.840 1.183 15.684 46.086 -99.200 -91.000 PHE 155 1.000 -2.941 15.540 48.563 -99.200 -91.000 HIS 159 0.900 -12.914 17.574 47.202 -99.200 -91.000 PHE 161 1.000 -12.472 22.183 42.375 -99.200 -91.000 HIS 167 0.900 -21.834 20.980 41.319 -99.200 -91.000 PHE 174 1.000 0.811 6.327 45.524 -99.200 -91.000 HIS 175 0.900 2.113 2.847 35.980 -99.200 -91.000 PHE 178 1.000 7.609 2.116 48.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q4sA2 GLU 5 HA -0.01 -0.08 0.16 -0.75 4.29 3.61 2q4sA2 GLU 5 HB2 -0.00 -0.03 -0.04 -0.04 2.09 1.98 2q4sA2 GLU 5 HB3 -0.00 0.02 -0.18 -0.04 1.99 1.79 2q4sA2 GLU 5 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.29 2q4sA2 GLU 5 HG3 -0.00 -0.01 0.00 -0.04 2.34 2.29 2q4sA2 LEU 6 H -0.01 0.10 0.02 -0.55 8.37 7.93 2q4sA2 LEU 6 HA -0.01 0.11 0.60 -0.75 4.35 4.30 2q4sA2 LEU 6 HB2 -0.01 -0.04 0.17 -0.04 1.64 1.72 2q4sA2 LEU 6 HB3 -0.01 0.07 -0.01 -0.04 1.64 1.64 2q4sA2 LEU 6 HG -0.02 -0.03 0.01 -0.04 1.64 1.55 2q4sA2 LEU 6 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 2q4sA2 LEU 6 HD23 -0.04 0.02 -0.06 -0.04 0.89 0.77 2q4sA2 LEU 7 H 0.00 0.19 0.09 -0.55 8.37 8.11 2q4sA2 LEU 7 HA 0.01 0.14 0.77 -0.75 4.35 4.51 2q4sA2 LEU 7 HB2 0.01 -0.01 -0.02 -0.04 1.64 1.58 2q4sA2 LEU 7 HB3 0.01 0.00 0.03 -0.04 1.64 1.64 2q4sA2 LEU 7 HG 0.00 0.08 -0.34 -0.04 1.64 1.34 2q4sA2 LEU 7 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.84 2q4sA2 LEU 7 HD23 0.00 0.01 -0.12 -0.04 0.89 0.75 2q4sA2 LYS 8 H 0.02 0.07 0.08 -0.55 8.42 8.04 2q4sA2 LYS 8 HA 0.03 0.13 0.37 -0.75 4.32 4.10 2q4sA2 LYS 8 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 2q4sA2 LYS 8 HB3 0.03 -0.09 0.05 -0.04 1.79 1.74 2q4sA2 LYS 8 HG2 0.07 0.20 -0.18 -0.04 1.46 1.50 2q4sA2 LYS 8 HG3 0.05 0.10 0.02 -0.04 1.46 1.59 2q4sA2 LYS 8 HD2 0.02 -0.08 0.02 -0.04 1.69 1.62 2q4sA2 LYS 8 HD3 0.03 -0.09 -0.02 -0.04 1.68 1.56 2q4sA2 LYS 8 HE2 0.02 -0.11 0.03 -0.04 2.99 2.90 2q4sA2 LYS 8 HE3 0.04 0.02 0.07 -0.04 2.99 3.08 2q4sA2 PRO 9 HA 0.02 -0.02 0.37 -0.51 4.44 4.30 2q4sA2 PRO 9 HB2 0.12 -0.01 -0.09 -0.04 2.28 2.26 2q4sA2 PRO 9 HB3 -0.03 -0.10 -0.02 -0.04 2.02 1.83 2q4sA2 PRO 9 HG2 0.07 0.15 0.02 -0.04 2.03 2.24 2q4sA2 PRO 9 HG3 0.02 0.03 0.01 -0.04 2.03 2.04 2q4sA2 PRO 9 HD2 0.09 0.12 -0.16 -0.04 3.68 3.69 2q4sA2 PRO 9 HD3 0.04 0.20 0.19 -0.04 3.65 4.03 2q4sA2 ARG 10 H 0.03 0.01 0.19 -0.55 8.46 8.14 2q4sA2 ARG 10 HA 0.07 0.21 0.56 -0.75 4.34 4.43 2q4sA2 ARG 10 HB2 0.03 -0.12 0.08 -0.04 1.90 1.85 2q4sA2 ARG 10 HB3 0.04 0.02 0.07 -0.04 1.80 1.89 2q4sA2 ARG 10 HG2 0.03 0.12 -0.01 -0.04 1.67 1.77 2q4sA2 ARG 10 HG3 0.02 -0.03 0.10 -0.04 1.67 1.72 2q4sA2 ARG 10 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 2q4sA2 ARG 10 HD3 0.02 0.03 0.01 -0.04 3.22 3.23 2q4sA2 THR 11 H 0.00 0.02 0.12 -0.55 8.28 7.88 2q4sA2 THR 11 HA 0.15 0.31 0.71 -0.75 4.39 4.80 2q4sA2 THR 11 HB 0.03 -0.03 0.14 -0.04 4.32 4.41 2q4sA2 THR 11 HG23 0.05 0.05 -0.24 -0.04 1.22 1.04 2q4sA2 LEU 12 H -0.08 0.24 0.12 -0.55 8.37 8.11 2q4sA2 LEU 12 HA -0.65 0.15 0.32 -0.75 4.35 3.42 2q4sA2 LEU 12 HB2 -0.03 0.04 0.06 -0.04 1.64 1.67 2q4sA2 LEU 12 HB3 0.03 0.00 0.06 -0.04 1.64 1.69 2q4sA2 LEU 12 HG -0.01 -0.01 -0.15 -0.04 1.64 1.44 2q4sA2 LEU 12 HD13 -0.10 0.01 -0.04 -0.04 0.93 0.76 2q4sA2 LEU 12 HD23 0.25 0.03 -0.12 -0.04 0.89 1.00 2q4sA2 ALA 13 H -0.04 0.07 -0.15 -0.55 8.40 7.73 2q4sA2 ALA 13 HA -0.02 0.15 0.47 -0.75 4.34 4.19 2q4sA2 ALA 13 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 2q4sA2 ASP 14 H -0.05 -0.01 -0.25 -0.55 8.40 7.55 2q4sA2 ASP 14 HA -0.03 0.09 0.38 -0.75 4.63 4.32 2q4sA2 ASP 14 HB2 -0.03 -0.19 0.23 -0.04 2.71 2.68 2q4sA2 ASP 14 HB3 -0.02 0.05 0.09 -0.04 2.70 2.78 2q4sA2 LEU 15 H -0.15 0.56 -0.11 -0.55 8.37 8.13 2q4sA2 LEU 15 HA -0.05 0.06 0.35 -0.75 4.35 3.95 2q4sA2 LEU 15 HB2 -0.27 0.03 0.01 -0.04 1.64 1.37 2q4sA2 LEU 15 HB3 -0.25 0.07 0.10 -0.04 1.64 1.52 2q4sA2 LEU 15 HG -0.09 -0.02 -0.38 -0.04 1.64 1.11 2q4sA2 LEU 15 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.75 2q4sA2 LEU 15 HD23 -0.11 0.01 -0.08 -0.04 0.89 0.66 2q4sA2 ILE 16 H -0.06 0.51 -0.24 -0.55 8.25 7.91 2q4sA2 ILE 16 HA 0.10 0.01 0.41 -0.75 4.18 3.94 2q4sA2 ILE 16 HB -0.02 0.06 0.17 -0.04 1.89 2.06 2q4sA2 ILE 16 HG12 0.07 -0.06 -0.03 -0.04 1.49 1.43 2q4sA2 ILE 16 HG13 -0.03 0.14 0.08 -0.04 1.21 1.36 2q4sA2 ILE 16 HG23 0.10 -0.02 -0.11 -0.04 0.93 0.86 2q4sA2 ILE 16 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.75 2q4sA2 ARG 17 H -0.06 0.67 -0.13 -0.55 8.46 8.40 2q4sA2 ARG 17 HA -0.21 -0.02 0.36 -0.75 4.34 3.72 2q4sA2 ARG 17 HB2 -0.07 -0.01 0.10 -0.04 1.90 1.89 2q4sA2 ARG 17 HB3 -0.03 0.15 0.23 -0.04 1.80 2.10 2q4sA2 ARG 17 HG2 -0.02 0.01 -0.15 -0.04 1.67 1.47 2q4sA2 ARG 17 HG3 -0.06 -0.03 0.02 -0.04 1.67 1.57 2q4sA2 ARG 17 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.14 2q4sA2 ARG 17 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.10 2q4sA2 ILE 18 H 0.00 0.64 -0.09 -0.55 8.25 8.24 2q4sA2 ILE 18 HA 0.04 -0.00 0.38 -0.75 4.18 3.84 2q4sA2 ILE 18 HB 0.01 0.09 0.11 -0.04 1.89 2.06 2q4sA2 ILE 18 HG12 0.01 -0.08 0.02 -0.04 1.49 1.39 2q4sA2 ILE 18 HG13 -0.01 0.35 0.07 -0.04 1.21 1.59 2q4sA2 ILE 18 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 2q4sA2 ILE 18 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.79 2q4sA2 LEU 19 H 0.10 0.59 -0.14 -0.55 8.37 8.38 2q4sA2 LEU 19 HA 0.22 -0.04 0.25 -0.75 4.35 4.03 2q4sA2 LEU 19 HB2 0.24 0.09 0.08 -0.04 1.64 2.01 2q4sA2 LEU 19 HB3 -0.14 -0.02 -0.11 -0.04 1.64 1.33 2q4sA2 LEU 19 HG -0.05 0.12 -0.02 -0.04 1.64 1.65 2q4sA2 LEU 19 HD13 -0.39 -0.02 -0.13 -0.04 0.93 0.34 2q4sA2 LEU 19 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.66 2q4sA2 HIS 20 H 0.44 0.48 -0.34 -0.55 8.41 8.45 2q4sA2 HIS 20 HA 0.26 0.08 0.31 -0.75 4.63 4.52 2q4sA2 HIS 20 HB2 0.09 0.19 0.14 -0.04 3.26 3.64 2q4sA2 HIS 20 HB3 0.06 -0.03 -0.03 -0.04 3.20 3.16 2q4sA2 HIS 20 HD2 0.32 0.09 -0.02 -0.04 6.97 7.31 2q4sA2 HIS 20 HE1 -0.05 -0.06 -0.03 -0.04 7.75 7.57 2q4sA2 GLU 21 H 0.18 0.36 -0.12 -0.55 8.60 8.49 2q4sA2 GLU 21 HA 0.09 -0.02 0.40 -0.75 4.29 4.01 2q4sA2 GLU 21 HB2 0.06 0.17 0.25 -0.04 2.09 2.53 2q4sA2 GLU 21 HB3 0.04 -0.07 0.06 -0.04 1.99 1.98 2q4sA2 GLU 21 HG2 0.05 -0.06 0.04 -0.04 2.34 2.32 2q4sA2 GLU 21 HG3 0.07 0.16 0.10 -0.04 2.34 2.64 2q4sA2 LEU 22 H 0.11 0.78 0.01 -0.55 8.37 8.73 2q4sA2 LEU 22 HA -0.07 -0.03 0.33 -0.75 4.35 3.82 2q4sA2 LEU 22 HB2 0.02 0.06 -0.04 -0.04 1.64 1.65 2q4sA2 LEU 22 HB3 -0.23 -0.13 0.03 -0.04 1.64 1.27 2q4sA2 LEU 22 HG 0.01 0.16 -0.11 -0.04 1.64 1.66 2q4sA2 LEU 22 HD13 -0.05 -0.02 -0.15 -0.04 0.93 0.66 2q4sA2 LEU 22 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.70 2q4sA2 PHE 23 H 0.27 0.37 -0.83 -0.55 8.34 7.60 2q4sA2 PHE 23 HA 0.09 0.08 0.74 -0.75 4.62 4.78 2q4sA2 PHE 23 HB2 0.32 0.17 0.06 -0.04 3.15 3.67 2q4sA2 PHE 23 HB3 0.20 -0.01 0.13 -0.04 3.06 3.34 2q4sA2 PHE 23 HD2 0.13 0.16 -0.09 -0.04 7.28 7.44 2q4sA2 PHE 23 HE2 -0.07 -0.06 -0.13 -0.04 7.38 7.07 2q4sA2 PHE 23 HZ -0.11 -0.09 -0.17 -0.04 7.32 6.91 2q4sA2 ALA 24 H 0.09 0.46 -0.03 -0.55 8.40 8.37 2q4sA2 ALA 24 HA 0.09 0.04 0.51 -0.75 4.34 4.22 2q4sA2 ALA 24 HB3 0.06 -0.06 0.16 -0.04 1.41 1.54 2q4sA2 GLY 25 H 0.04 0.03 -0.31 -0.55 8.43 7.64 2q4sA2 GLY 25 HA2 0.04 0.14 0.62 -0.51 4.01 4.30 2q4sA2 GLY 25 HA3 0.02 -0.12 0.31 -0.51 4.01 3.71 2q4sA2 ASP 26 H 0.04 0.01 0.15 -0.55 8.40 8.06 2q4sA2 ASP 26 HA 0.09 0.32 0.86 -0.75 4.63 5.14 2q4sA2 ASP 26 HB2 0.04 -0.08 0.08 -0.04 2.71 2.71 2q4sA2 ASP 26 HB3 0.06 0.00 0.11 -0.04 2.70 2.83 2q4sA2 GLU 27 H 0.03 -0.02 -0.01 -0.55 8.60 8.05 2q4sA2 GLU 27 HA 0.09 0.26 0.89 -0.75 4.29 4.78 2q4sA2 GLU 27 HB2 0.01 -0.04 0.01 -0.04 2.09 2.03 2q4sA2 GLU 27 HB3 0.02 -0.05 0.10 -0.04 1.99 2.03 2q4sA2 GLU 27 HG2 0.04 -0.07 -0.21 -0.04 2.34 2.06 2q4sA2 GLU 27 HG3 0.03 -0.01 -0.02 -0.04 2.34 2.29 2q4sA2 VAL 28 H 0.01 0.18 0.14 -0.55 8.24 8.03 2q4sA2 VAL 28 HA -0.27 0.31 0.93 -0.75 4.13 4.35 2q4sA2 VAL 28 HB -0.30 -0.07 0.08 -0.04 2.12 1.79 2q4sA2 VAL 28 HG13 -0.21 -0.02 -0.26 -0.04 0.97 0.44 2q4sA2 VAL 28 HG23 0.24 0.06 -0.27 -0.04 0.95 0.94 2q4sA2 ASN 29 H -0.25 0.36 0.06 -0.55 8.53 8.15 2q4sA2 ASN 29 HA -0.10 0.17 0.82 -0.75 4.76 4.89 2q4sA2 ASN 29 HB2 -0.10 0.12 0.09 -0.04 2.88 2.95 2q4sA2 ASN 29 HB3 -0.13 0.01 0.25 -0.04 2.79 2.88 2q4sA2 ASN 29 HD21 -0.05 0.03 0.02 -0.04 7.03 7.00 2q4sA2 ASN 29 HD22 -0.06 0.08 0.02 -0.04 7.74 7.74 2q4sA2 VAL 30 H -0.14 0.42 -0.04 -0.55 8.24 7.93 2q4sA2 VAL 30 HA 0.20 0.09 0.24 -0.75 4.13 3.90 2q4sA2 VAL 30 HB -0.26 -0.01 0.03 -0.04 2.12 1.83 2q4sA2 VAL 30 HG13 -1.03 0.02 -0.10 -0.04 0.97 -0.18 2q4sA2 VAL 30 HG23 -0.29 0.06 0.02 -0.04 0.95 0.70 2q4sA2 GLU 31 H -0.09 0.04 -0.47 -0.55 8.60 7.53 2q4sA2 GLU 31 HA -0.05 0.11 0.40 -0.75 4.29 3.99 2q4sA2 GLU 31 HB2 -0.06 -0.04 0.04 -0.04 2.09 2.00 2q4sA2 GLU 31 HB3 -0.04 0.07 0.01 -0.04 1.99 1.98 2q4sA2 GLU 31 HG2 -0.07 -0.12 0.04 -0.04 2.34 2.14 2q4sA2 GLU 31 HG3 -0.05 0.07 0.02 -0.04 2.34 2.34 2q4sA2 GLU 32 H -0.08 0.19 -0.06 -0.55 8.60 8.11 2q4sA2 GLU 32 HA -0.05 0.12 0.52 -0.75 4.29 4.12 2q4sA2 GLU 32 HB2 -0.10 0.07 0.06 -0.04 2.09 2.08 2q4sA2 GLU 32 HB3 -0.06 0.03 0.05 -0.04 1.99 1.96 2q4sA2 GLU 32 HG2 -0.04 0.03 -0.03 -0.04 2.34 2.26 2q4sA2 GLU 32 HG3 -0.06 -0.11 0.02 -0.04 2.34 2.15 2q4sA2 VAL 33 H -0.12 0.47 -0.24 -0.55 8.24 7.80 2q4sA2 VAL 33 HA -0.20 0.08 0.46 -0.75 4.13 3.71 2q4sA2 VAL 33 HB -0.32 -0.02 0.00 -0.04 2.12 1.75 2q4sA2 VAL 33 HG13 -0.84 0.01 -0.20 -0.04 0.97 -0.11 2q4sA2 VAL 33 HG23 -0.36 0.03 -0.11 -0.04 0.95 0.47 2q4sA2 GLN 34 H 0.04 0.67 -0.07 -0.55 8.47 8.56 2q4sA2 GLN 34 HA 0.07 0.02 0.37 -0.75 4.36 4.06 2q4sA2 GLN 34 HB2 0.38 -0.02 0.05 -0.04 2.15 2.52 2q4sA2 GLN 34 HB3 0.09 0.09 0.11 -0.04 2.02 2.26 2q4sA2 GLN 34 HG2 0.07 -0.02 -0.21 -0.04 2.40 2.20 2q4sA2 GLN 34 HG3 0.18 -0.01 -0.09 -0.04 2.39 2.43 2q4sA2 GLN 34 HE21 0.08 -0.10 0.02 -0.04 6.97 6.93 2q4sA2 GLN 34 HE22 0.12 0.24 -0.09 -0.04 7.69 7.92 2q4sA2 ALA 35 H -0.02 0.29 -0.39 -0.55 8.40 7.73 2q4sA2 ALA 35 HA -0.00 0.04 0.35 -0.75 4.34 3.97 2q4sA2 ALA 35 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 2q4sA2 VAL 36 H -0.06 0.54 -0.18 -0.55 8.24 8.00 2q4sA2 VAL 36 HA -0.00 0.08 0.49 -0.75 4.13 3.94 2q4sA2 VAL 36 HB -0.04 0.02 0.08 -0.04 2.12 2.14 2q4sA2 VAL 36 HG13 -0.08 0.02 0.01 -0.04 0.97 0.88 2q4sA2 VAL 36 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.88 2q4sA2 LEU 37 H -0.07 0.49 -0.18 -0.55 8.37 8.07 2q4sA2 LEU 37 HA 0.01 -0.03 0.34 -0.75 4.35 3.91 2q4sA2 LEU 37 HB2 -0.04 0.09 0.10 -0.04 1.64 1.74 2q4sA2 LEU 37 HB3 -0.02 -0.04 -0.06 -0.04 1.64 1.49 2q4sA2 LEU 37 HG -0.20 0.08 0.01 -0.04 1.64 1.49 2q4sA2 LEU 37 HD13 -0.33 -0.03 -0.15 -0.04 0.93 0.39 2q4sA2 LEU 37 HD23 -0.11 -0.02 -0.10 -0.04 0.89 0.62 2q4sA2 GLU 38 H 0.01 0.50 -0.17 -0.55 8.60 8.40 2q4sA2 GLU 38 HA 0.01 0.16 0.40 -0.75 4.29 4.12 2q4sA2 GLU 38 HB2 0.02 -0.04 0.16 -0.04 2.09 2.19 2q4sA2 GLU 38 HB3 0.01 0.08 0.10 -0.04 1.99 2.14 2q4sA2 GLU 38 HG2 0.01 -0.03 -0.10 -0.04 2.34 2.17 2q4sA2 GLU 38 HG3 0.00 0.17 0.11 -0.04 2.34 2.58 2q4sA2 ALA 39 H 0.03 0.20 -0.50 -0.55 8.40 7.58 2q4sA2 ALA 39 HA 0.02 -0.01 0.36 -0.75 4.34 3.96 2q4sA2 ALA 39 HB3 0.03 -0.01 0.09 -0.04 1.41 1.49 2q4sA2 TYR 40 H 0.15 0.36 -0.23 -0.55 8.29 8.01 2q4sA2 TYR 40 HA 0.03 0.04 0.47 -0.75 4.56 4.35 2q4sA2 TYR 40 HB2 0.02 -0.09 -0.00 -0.04 3.06 2.94 2q4sA2 TYR 40 HB3 0.01 0.17 0.09 -0.04 2.98 3.21 2q4sA2 TYR 40 HD2 0.04 0.10 -0.22 -0.04 7.15 7.03 2q4sA2 TYR 40 HE2 0.12 0.01 -0.16 -0.04 6.85 6.77 2q4sA2 GLU 41 H -0.04 0.15 0.10 -0.55 8.60 8.25 2q4sA2 GLU 41 HA -0.17 0.14 0.65 -0.75 4.29 4.15 2q4sA2 GLU 41 HB2 -0.05 -0.06 0.19 -0.04 2.09 2.12 2q4sA2 GLU 41 HB3 -0.06 -0.02 0.07 -0.04 1.99 1.94 2q4sA2 GLU 41 HG2 -0.03 0.05 -0.03 -0.04 2.34 2.29 2q4sA2 GLU 41 HG3 -0.01 0.20 0.06 -0.04 2.34 2.55 2q4sA2 SER 42 H -0.28 0.26 0.13 -0.55 8.46 8.03 2q4sA2 SER 42 HA -0.28 -0.09 0.25 -0.75 4.49 3.62 2q4sA2 SER 42 HB2 0.01 0.08 0.21 -0.04 3.95 4.21 2q4sA2 SER 42 HB3 0.11 -0.02 0.12 -0.04 3.93 4.10 2q4sA2 ASN 43 H 0.41 0.07 0.04 -0.55 8.53 8.51 2q4sA2 ASN 43 HA 0.01 0.29 0.94 -0.75 4.76 5.25 2q4sA2 ASN 43 HB2 0.14 0.24 0.07 -0.04 2.88 3.29 2q4sA2 ASN 43 HB3 0.29 -0.13 0.21 -0.04 2.79 3.11 2q4sA2 ASN 43 HD21 0.02 -0.02 0.03 -0.04 7.03 7.02 2q4sA2 ASN 43 HD22 0.05 0.15 0.07 -0.04 7.74 7.98 2q4sA2 PRO 44 HA -1.87 0.10 0.32 -0.51 4.44 2.49 2q4sA2 PRO 44 HB2 -0.29 -0.05 0.10 -0.04 2.28 1.99 2q4sA2 PRO 44 HB3 -0.50 0.07 0.04 -0.04 2.02 1.60 2q4sA2 PRO 44 HG2 -0.13 0.05 0.07 -0.04 2.03 1.97 2q4sA2 PRO 44 HG3 -0.20 0.09 0.05 -0.04 2.03 1.93 2q4sA2 PRO 44 HD2 -0.10 0.09 0.18 -0.04 3.68 3.81 2q4sA2 PRO 44 HD3 -0.01 0.31 -0.04 -0.04 3.65 3.86 2q4sA2 ALA 45 H -0.21 0.12 -0.21 -0.55 8.40 7.56 2q4sA2 ALA 45 HA -0.16 0.07 0.24 -0.75 4.34 3.74 2q4sA2 ALA 45 HB3 -0.06 0.01 0.04 -0.04 1.41 1.36 2q4sA2 GLU 46 H -0.06 0.35 -0.25 -0.55 8.60 8.10 2q4sA2 GLU 46 HA 0.08 0.07 0.60 -0.75 4.29 4.29 2q4sA2 GLU 46 HB2 0.28 0.12 0.17 -0.04 2.09 2.62 2q4sA2 GLU 46 HB3 0.21 -0.11 0.10 -0.04 1.99 2.15 2q4sA2 GLU 46 HG2 0.09 -0.01 0.07 -0.04 2.34 2.44 2q4sA2 GLU 46 HG3 0.07 -0.03 0.02 -0.04 2.34 2.36 2q4sA2 TRP 47 H -0.16 0.46 -0.12 -0.55 7.97 7.61 2q4sA2 TRP 47 HA 0.24 0.21 1.06 -0.75 4.62 5.38 2q4sA2 TRP 47 HB2 0.21 -0.00 0.11 -0.04 3.23 3.51 2q4sA2 TRP 47 HB3 0.22 -0.04 -0.06 -0.04 3.23 3.31 2q4sA2 TRP 47 HD1 0.21 -0.13 -0.10 -0.04 7.22 7.15 2q4sA2 TRP 47 HE1 0.04 -0.04 -0.20 -0.04 10.20 9.96 2q4sA2 TRP 47 HE3 0.16 -0.02 0.02 -0.04 7.59 7.71 2q4sA2 TRP 47 HZ2 0.06 0.20 -0.07 -0.04 7.44 7.59 2q4sA2 TRP 47 HZ3 0.18 0.01 -0.09 -0.04 7.13 7.19 2q4sA2 TRP 47 HH2 0.10 -0.03 -0.11 -0.04 7.19 7.11 2q4sA2 ALA 48 H 0.08 0.27 -0.54 -0.55 8.40 7.66 2q4sA2 ALA 48 HA 0.09 0.12 0.49 -0.75 4.34 4.29 2q4sA2 ALA 48 HB3 -0.04 0.01 0.03 -0.04 1.41 1.37 2q4sA2 LEU 49 H -0.09 0.16 0.03 -0.55 8.37 7.91 2q4sA2 LEU 49 HA -0.12 0.12 0.33 -0.75 4.35 3.92 2q4sA2 LEU 49 HB2 -0.21 -0.01 0.11 -0.04 1.64 1.49 2q4sA2 LEU 49 HB3 -0.67 -0.00 0.04 -0.04 1.64 0.97 2q4sA2 LEU 49 HG -0.57 -0.05 -0.11 -0.04 1.64 0.87 2q4sA2 LEU 49 HD13 -0.10 0.02 0.11 -0.04 0.93 0.92 2q4sA2 LEU 49 HD23 -0.24 0.03 -0.10 -0.04 0.89 0.53 2q4sA2 TYR 50 H 0.09 0.03 -0.74 -0.55 8.29 7.12 2q4sA2 TYR 50 HA 0.09 0.19 0.77 -0.75 4.56 4.85 2q4sA2 TYR 50 HB2 0.15 0.02 -0.14 -0.04 3.06 3.06 2q4sA2 TYR 50 HB3 0.07 0.11 -0.03 -0.04 2.98 3.10 2q4sA2 TYR 50 HD2 0.11 -0.00 -0.16 -0.04 7.15 7.05 2q4sA2 TYR 50 HE2 0.10 -0.06 -0.05 -0.04 6.85 6.80 2q4sA2 ALA 51 H 0.25 0.26 -0.28 -0.55 8.40 8.09 2q4sA2 ALA 51 HA 0.15 0.07 0.29 -0.75 4.34 4.09 2q4sA2 ALA 51 HB3 0.52 0.04 0.14 -0.04 1.41 2.07 2q4sA2 LYS 52 H 0.07 0.66 -0.03 -0.55 8.42 8.56 2q4sA2 LYS 52 HA 0.20 0.07 0.65 -0.75 4.32 4.49 2q4sA2 LYS 52 HB2 0.28 -0.00 0.02 -0.04 1.87 2.12 2q4sA2 LYS 52 HB3 0.31 -0.00 -0.09 -0.04 1.79 1.97 2q4sA2 LYS 52 HG2 0.12 0.01 -0.25 -0.04 1.46 1.29 2q4sA2 LYS 52 HG3 0.14 -0.02 -0.47 -0.04 1.46 1.07 2q4sA2 LYS 52 HD2 0.13 -0.05 -0.23 -0.04 1.69 1.50 2q4sA2 LYS 52 HD3 0.06 -0.04 -0.14 -0.04 1.68 1.52 2q4sA2 LYS 52 HE2 0.07 0.10 -0.05 -0.04 2.99 3.06 2q4sA2 LYS 52 HE3 0.03 -0.17 -0.54 -0.04 2.99 2.28 2q4sA2 PHE 53 H 0.37 0.17 0.05 -0.55 8.34 8.38 2q4sA2 PHE 53 HA -0.08 0.16 0.67 -0.75 4.62 4.61 2q4sA2 PHE 53 HB2 0.02 -0.01 -0.01 -0.04 3.15 3.11 2q4sA2 PHE 53 HB3 -0.00 0.04 -0.18 -0.04 3.06 2.88 2q4sA2 PHE 53 HD2 0.05 0.09 -0.24 -0.04 7.28 7.13 2q4sA2 PHE 53 HE2 0.14 0.08 -0.33 -0.04 7.38 7.23 2q4sA2 PHE 53 HZ 0.14 0.02 -0.21 -0.04 7.32 7.24 2q4sA2 ASP 54 H 0.04 0.31 0.20 -0.55 8.40 8.40 2q4sA2 ASP 54 HA 0.04 0.15 0.82 -0.75 4.63 4.89 2q4sA2 ASP 54 HB2 -0.16 0.08 -0.01 -0.04 2.71 2.57 2q4sA2 ASP 54 HB3 -0.08 0.31 0.13 -0.04 2.70 3.02 2q4sA2 GLN 55 H -0.15 0.16 0.13 -0.55 8.47 8.06 2q4sA2 GLN 55 HA -0.04 0.11 0.47 -0.75 4.36 4.15 2q4sA2 GLN 55 HB2 -0.27 0.00 0.09 -0.04 2.15 1.94 2q4sA2 GLN 55 HB3 -1.11 -0.01 0.07 -0.04 2.02 0.94 2q4sA2 GLN 55 HG2 -0.38 0.04 -0.07 -0.04 2.40 1.96 2q4sA2 GLN 55 HG3 -0.16 -0.00 0.08 -0.04 2.39 2.27 2q4sA2 GLN 55 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2q4sA2 GLN 55 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.63 2q4sA2 TYR 56 H -0.13 -0.01 -0.15 -0.55 8.29 7.44 2q4sA2 TYR 56 HA 0.06 0.25 0.74 -0.75 4.56 4.85 2q4sA2 TYR 56 HB2 -0.05 0.01 -0.03 -0.04 3.06 2.95 2q4sA2 TYR 56 HB3 -0.04 0.03 0.06 -0.04 2.98 2.99 2q4sA2 TYR 56 HD2 0.02 0.05 -0.03 -0.04 7.15 7.15 2q4sA2 TYR 56 HE2 0.03 0.02 -0.02 -0.04 6.85 6.84 2q4sA2 ARG 57 H -0.13 0.16 -0.09 -0.55 8.46 7.85 2q4sA2 ARG 57 HA -0.69 0.10 0.40 -0.75 4.34 3.39 2q4sA2 ARG 57 HB2 -0.33 0.01 0.14 -0.04 1.90 1.67 2q4sA2 ARG 57 HB3 -0.18 0.08 -0.11 -0.04 1.80 1.54 2q4sA2 ARG 57 HG2 -0.13 -0.13 -0.14 -0.04 1.67 1.23 2q4sA2 ARG 57 HG3 -0.27 0.06 -0.29 -0.04 1.67 1.13 2q4sA2 ARG 57 HD2 -0.24 -0.05 -0.04 -0.04 3.22 2.86 2q4sA2 ARG 57 HD3 -0.23 -0.04 -0.06 -0.04 3.22 2.85 2q4sA2 TYR 58 H -0.15 0.12 0.10 -0.55 8.29 7.80 2q4sA2 TYR 58 HA -0.17 0.19 0.62 -0.75 4.56 4.45 2q4sA2 TYR 58 HB2 -1.23 0.04 -0.09 -0.04 3.06 1.74 2q4sA2 TYR 58 HB3 -0.36 -0.07 -0.02 -0.04 2.98 2.49 2q4sA2 TYR 58 HD2 -0.42 0.07 -0.26 -0.04 7.15 6.50 2q4sA2 TYR 58 HE2 -0.19 0.03 -0.11 -0.04 6.85 6.53 2q4sA2 THR 59 H -0.37 0.36 0.40 -0.55 8.28 8.12 2q4sA2 THR 59 HA -0.36 0.21 1.00 -0.75 4.39 4.49 2q4sA2 THR 59 HB -0.43 -0.04 0.07 -0.04 4.32 3.88 2q4sA2 THR 59 HG23 -0.71 0.01 -0.09 -0.04 1.22 0.38 2q4sA2 ARG 60 H -0.12 0.17 0.23 -0.55 8.46 8.19 2q4sA2 ARG 60 HA -0.07 0.22 0.90 -0.75 4.34 4.64 2q4sA2 ARG 60 HB2 -0.16 0.13 0.30 -0.04 1.90 2.13 2q4sA2 ARG 60 HB3 -0.08 -0.01 -0.01 -0.04 1.80 1.66 2q4sA2 ARG 60 HG2 -0.09 -0.03 -0.14 -0.04 1.67 1.37 2q4sA2 ARG 60 HG3 -0.17 -0.09 -0.20 -0.04 1.67 1.17 2q4sA2 ARG 60 HD2 -0.14 -0.08 -0.11 -0.04 3.22 2.85 2q4sA2 ARG 60 HD3 -0.32 0.36 0.05 -0.04 3.22 3.27 2q4sA2 ASN 61 H 0.05 0.75 0.24 -0.55 8.53 9.02 2q4sA2 ASN 61 HA 0.11 0.05 0.95 -0.75 4.76 5.12 2q4sA2 ASN 61 HB2 0.08 0.13 0.23 -0.04 2.88 3.28 2q4sA2 ASN 61 HB3 0.16 -0.11 0.01 -0.04 2.79 2.81 2q4sA2 ASN 61 HD21 -0.14 0.02 -0.10 -0.04 7.03 6.78 2q4sA2 ASN 61 HD22 -0.06 0.18 -0.09 -0.04 7.74 7.73 2q4sA2 LEU 62 H -0.23 0.53 0.32 -0.55 8.37 8.43 2q4sA2 LEU 62 HA -0.18 0.14 0.55 -0.75 4.35 4.11 2q4sA2 LEU 62 HB2 -1.61 0.07 0.15 -0.04 1.64 0.20 2q4sA2 LEU 62 HB3 -0.89 -0.11 0.30 -0.04 1.64 0.89 2q4sA2 LEU 62 HG -0.51 -0.11 -0.28 -0.04 1.64 0.70 2q4sA2 LEU 62 HD13 -0.18 0.09 0.02 -0.04 0.93 0.82 2q4sA2 LEU 62 HD23 -0.77 -0.01 -0.03 -0.04 0.89 0.04 2q4sA2 VAL 63 H -0.15 0.67 0.50 -0.55 8.24 8.70 2q4sA2 VAL 63 HA -0.45 0.08 0.83 -0.75 4.13 3.84 2q4sA2 VAL 63 HB -0.15 -0.03 0.07 -0.04 2.12 1.96 2q4sA2 VAL 63 HG13 -0.25 -0.03 -0.15 -0.04 0.97 0.49 2q4sA2 VAL 63 HG23 -0.74 0.07 -0.23 -0.04 0.95 0.02 2q4sA2 ASP 64 H 0.01 0.50 0.28 -0.55 8.40 8.65 2q4sA2 ASP 64 HA 0.28 0.10 0.64 -0.75 4.63 4.89 2q4sA2 ASP 64 HB2 0.13 0.12 -0.30 -0.04 2.71 2.61 2q4sA2 ASP 64 HB3 0.24 -0.01 -0.00 -0.04 2.70 2.88 2q4sA2 GLN 65 H 0.10 0.15 0.16 -0.55 8.47 8.34 2q4sA2 GLN 65 HA -0.04 0.32 1.03 -0.75 4.36 4.91 2q4sA2 GLN 65 HB2 0.00 -0.04 0.15 -0.04 2.15 2.22 2q4sA2 GLN 65 HB3 -0.05 0.02 0.24 -0.04 2.02 2.20 2q4sA2 GLN 65 HG2 0.01 0.09 0.00 -0.04 2.40 2.46 2q4sA2 GLN 65 HG3 0.21 -0.07 -0.08 -0.04 2.39 2.41 2q4sA2 GLN 65 HE21 0.05 0.02 -0.01 -0.04 6.97 6.99 2q4sA2 GLN 65 HE22 0.00 0.03 -0.01 -0.04 7.69 7.68 2q4sA2 GLY 66 H -0.31 0.03 -0.23 -0.55 8.43 7.38 2q4sA2 GLY 66 HA2 -1.39 0.04 0.23 -0.51 4.01 2.38 2q4sA2 GLY 66 HA3 -2.69 0.10 0.21 -0.51 4.01 1.12 2q4sA2 ASN 67 H -0.34 -0.03 -0.29 -0.55 8.53 7.32 2q4sA2 ASN 67 HA -0.15 -0.02 0.30 -0.75 4.76 4.14 2q4sA2 ASN 67 HB2 -0.32 0.36 -0.15 -0.04 2.88 2.73 2q4sA2 ASN 67 HB3 -0.12 0.06 0.30 -0.04 2.79 2.99 2q4sA2 ASN 67 HD21 0.02 -0.05 0.00 -0.04 7.03 6.97 2q4sA2 ASN 67 HD22 -0.02 0.06 0.05 -0.04 7.74 7.79 2q4sA2 GLY 68 H -0.21 0.42 -0.01 -0.55 8.43 8.09 2q4sA2 GLY 68 HA2 -0.07 -0.01 0.35 -0.51 4.01 3.78 2q4sA2 GLY 68 HA3 -0.05 0.00 0.41 -0.51 4.01 3.86 2q4sA2 LYS 69 H -0.26 0.30 -0.84 -0.55 8.42 7.06 2q4sA2 LYS 69 HA 0.05 0.07 0.64 -0.75 4.32 4.33 2q4sA2 LYS 69 HB2 -0.11 0.01 0.07 -0.04 1.87 1.79 2q4sA2 LYS 69 HB3 0.23 -0.06 0.10 -0.04 1.79 2.02 2q4sA2 LYS 69 HG2 -0.09 0.02 0.13 -0.04 1.46 1.49 2q4sA2 LYS 69 HG3 0.07 0.32 0.16 -0.04 1.46 1.97 2q4sA2 LYS 69 HD2 0.11 -0.02 0.08 -0.04 1.69 1.82 2q4sA2 LYS 69 HD3 0.03 -0.07 -0.04 -0.04 1.68 1.56 2q4sA2 LYS 69 HE2 0.04 -0.16 0.02 -0.04 2.99 2.84 2q4sA2 LYS 69 HE3 0.02 -0.08 0.08 -0.04 2.99 2.97 2q4sA2 PHE 70 H -0.42 0.18 -0.14 -0.55 8.34 7.41 2q4sA2 PHE 70 HA -0.01 0.24 0.53 -0.75 4.62 4.63 2q4sA2 PHE 70 HB2 -0.24 0.02 -0.09 -0.04 3.15 2.80 2q4sA2 PHE 70 HB3 -0.60 0.08 -0.25 -0.04 3.06 2.25 2q4sA2 PHE 70 HD2 -0.59 0.06 -0.57 -0.04 7.28 6.14 2q4sA2 PHE 70 HE2 -0.04 0.03 -0.35 -0.04 7.38 6.98 2q4sA2 PHE 70 HZ 0.11 -0.00 -0.14 -0.04 7.32 7.25 2q4sA2 ASN 71 H 0.29 0.58 0.25 -0.55 8.53 9.11 2q4sA2 ASN 71 HA 0.14 0.12 0.89 -0.75 4.76 5.17 2q4sA2 ASN 71 HB2 0.17 0.01 0.21 -0.04 2.88 3.23 2q4sA2 ASN 71 HB3 0.24 0.03 0.05 -0.04 2.79 3.07 2q4sA2 ASN 71 HD21 0.08 0.00 -0.09 -0.04 7.03 6.98 2q4sA2 ASN 71 HD22 -0.11 -0.01 0.04 -0.04 7.74 7.62 2q4sA2 LEU 72 H 0.19 0.62 0.25 -0.55 8.37 8.89 2q4sA2 LEU 72 HA 0.07 0.38 0.84 -0.75 4.35 4.90 2q4sA2 LEU 72 HB2 0.25 -0.00 -0.08 -0.04 1.64 1.77 2q4sA2 LEU 72 HB3 0.17 -0.12 0.17 -0.04 1.64 1.82 2q4sA2 LEU 72 HG -0.02 0.01 0.02 -0.04 1.64 1.61 2q4sA2 LEU 72 HD13 -0.14 0.05 -0.15 -0.04 0.93 0.66 2q4sA2 LEU 72 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2q4sA2 ILE 74 HA 0.09 0.03 0.50 -0.75 4.18 4.05 2q4sA2 ILE 74 HB 0.06 -0.00 0.07 -0.04 1.89 1.98 2q4sA2 ILE 74 HG12 -0.03 0.08 0.02 -0.04 1.49 1.53 2q4sA2 ILE 74 HG13 -0.04 -0.09 0.01 -0.04 1.21 1.05 2q4sA2 ILE 74 HG23 0.01 -0.00 -0.29 -0.04 0.93 0.61 2q4sA2 ILE 74 HD13 0.19 -0.02 -0.10 -0.04 0.88 0.90 2q4sA2 LEU 75 H 0.17 0.40 0.22 -0.55 8.37 8.61 2q4sA2 LEU 75 HA -0.25 0.45 1.01 -0.75 4.35 4.81 2q4sA2 LEU 75 HB2 0.24 -0.11 0.03 -0.04 1.64 1.75 2q4sA2 LEU 75 HB3 -0.52 -0.04 -0.10 -0.04 1.64 0.94 2q4sA2 LEU 75 HG -0.38 0.09 -0.09 -0.04 1.64 1.23 2q4sA2 LEU 75 HD13 -0.18 0.02 -0.26 -0.04 0.93 0.47 2q4sA2 LEU 75 HD23 -0.87 -0.02 -0.16 -0.04 0.89 -0.20 2q4sA2 CYS 76 H -0.49 0.49 0.27 -0.55 8.50 8.23 2q4sA2 CYS 76 HA -0.36 0.23 1.01 -0.75 4.58 4.71 2q4sA2 CYS 76 HB2 -0.74 0.00 0.11 -0.04 2.97 2.30 2q4sA2 CYS 76 HB3 -2.40 -0.04 -0.17 -0.04 2.97 0.31 2q4sA2 TRP 77 H 0.34 0.97 0.30 -0.55 7.97 9.04 2q4sA2 TRP 77 HA 0.23 0.06 0.81 -0.75 4.62 4.98 2q4sA2 TRP 77 HB2 0.08 -0.13 0.24 -0.04 3.23 3.38 2q4sA2 TRP 77 HB3 0.10 0.16 0.11 -0.04 3.23 3.56 2q4sA2 TRP 77 HD1 0.00 0.14 -0.57 -0.04 7.22 6.75 2q4sA2 TRP 77 HE1 0.06 -0.03 -0.24 -0.04 10.20 9.94 2q4sA2 TRP 77 HE3 0.02 0.30 -0.18 -0.04 7.59 7.70 2q4sA2 TRP 77 HZ2 -0.17 -0.00 -0.19 -0.04 7.44 7.04 2q4sA2 TRP 77 HZ3 -0.43 -0.04 -0.25 -0.04 7.13 6.37 2q4sA2 TRP 77 HH2 -0.50 -0.00 -0.14 -0.04 7.19 6.50 2q4sA2 GLY 78 H 0.22 0.17 0.06 -0.55 8.43 8.33 2q4sA2 GLY 78 HA2 0.04 0.04 0.50 -0.51 4.01 4.08 2q4sA2 GLY 78 HA3 -0.43 0.15 0.29 -0.51 4.01 3.51 2q4sA2 GLU 79 H -0.17 0.09 0.03 -0.55 8.60 8.01 2q4sA2 GLU 79 HA -0.05 0.09 0.43 -0.75 4.29 4.00 2q4sA2 GLU 79 HB2 -0.07 -0.03 0.08 -0.04 2.09 2.03 2q4sA2 GLU 79 HB3 -0.06 0.09 -0.07 -0.04 1.99 1.90 2q4sA2 GLU 79 HG2 -0.02 0.15 -0.25 -0.04 2.34 2.18 2q4sA2 GLU 79 HG3 -0.03 -0.10 -0.55 -0.04 2.34 1.63 2q4sA2 GLY 80 H -0.03 0.36 0.27 -0.55 8.43 8.49 2q4sA2 GLY 80 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.80 2q4sA2 GLY 80 HA3 0.00 0.03 0.52 -0.51 4.01 4.05 2q4sA2 HIS 81 H 0.16 0.46 -0.30 -0.55 8.41 8.18 2q4sA2 HIS 81 HA 0.19 0.14 0.52 -0.75 4.63 4.72 2q4sA2 HIS 81 HB2 0.39 -0.01 0.10 -0.04 3.26 3.70 2q4sA2 HIS 81 HB3 0.37 -0.05 -0.08 -0.04 3.20 3.39 2q4sA2 HIS 81 HD2 0.10 0.09 -0.44 -0.04 6.97 6.67 2q4sA2 HIS 81 HE1 0.04 0.36 -0.25 -0.04 7.75 7.85 2q4sA2 GLY 82 H 0.28 0.24 0.26 -0.55 8.43 8.67 2q4sA2 GLY 82 HA2 0.33 0.15 1.07 -0.51 4.01 5.04 2q4sA2 GLY 82 HA3 0.17 0.00 0.37 -0.51 4.01 4.04 2q4sA2 SER 83 H 0.17 0.62 0.38 -0.55 8.46 9.08 2q4sA2 SER 83 HA 0.32 0.15 0.85 -0.75 4.49 5.06 2q4sA2 SER 83 HB2 0.15 -0.01 0.18 -0.04 3.95 4.23 2q4sA2 SER 83 HB3 0.15 -0.02 0.09 -0.04 3.93 4.12 2q4sA2 SER 84 H 0.18 0.10 0.16 -0.55 8.46 8.35 2q4sA2 SER 84 HA 0.09 0.08 0.64 -0.75 4.49 4.54 2q4sA2 SER 84 HB2 0.09 0.02 0.18 -0.04 3.95 4.21 2q4sA2 SER 84 HB3 0.08 -0.00 0.12 -0.04 3.93 4.09 2q4sA2 ILE 85 H 0.04 0.12 0.19 -0.55 8.25 8.04 2q4sA2 ILE 85 HA 0.00 0.20 0.50 -0.75 4.18 4.13 2q4sA2 ILE 85 HB -0.13 -0.06 0.09 -0.04 1.89 1.75 2q4sA2 ILE 85 HG12 -0.44 0.05 -0.13 -0.04 1.49 0.94 2q4sA2 ILE 85 HG13 -0.20 -0.05 -0.00 -0.04 1.21 0.92 2q4sA2 ILE 85 HG23 -0.46 0.01 -0.22 -0.04 0.93 0.22 2q4sA2 ILE 85 HD13 -1.07 -0.01 -0.10 -0.04 0.88 -0.33 2q4sA2 HIS 86 H -0.24 0.59 0.37 -0.55 8.41 8.59 2q4sA2 HIS 86 HA 0.26 0.13 0.83 -0.75 4.63 5.10 2q4sA2 HIS 86 HB2 0.00 0.05 0.16 -0.04 3.26 3.44 2q4sA2 HIS 86 HB3 0.08 -0.05 -0.23 -0.04 3.20 2.96 2q4sA2 HIS 86 HD2 -0.56 0.19 -0.26 -0.04 6.97 6.29 2q4sA2 HIS 86 HE1 0.11 -0.14 -0.10 -0.04 7.75 7.58 2q4sA2 ASP 87 H 0.22 0.25 0.28 -0.55 8.40 8.59 2q4sA2 ASP 87 HA -0.14 0.23 0.81 -0.75 4.63 4.78 2q4sA2 ASP 87 HB2 0.32 -0.09 0.18 -0.04 2.71 3.08 2q4sA2 ASP 87 HB3 -0.01 0.09 0.04 -0.04 2.70 2.78 2q4sA2 HIS 88 H 0.15 0.05 0.11 -0.55 8.41 8.17 2q4sA2 HIS 88 HA -0.15 0.32 0.94 -0.75 4.63 4.98 2q4sA2 HIS 88 HB2 -0.04 -0.07 -0.01 -0.04 3.26 3.11 2q4sA2 HIS 88 HB3 0.06 0.11 0.04 -0.04 3.20 3.37 2q4sA2 HIS 88 HD2 0.71 0.03 -0.16 -0.04 6.97 7.51 2q4sA2 HIS 88 HE1 -0.69 -0.01 -0.14 -0.04 7.75 6.87 2q4sA2 THR 89 H -0.01 0.00 0.02 -0.55 8.28 7.75 2q4sA2 THR 89 HA -0.03 -0.01 0.33 -0.75 4.39 3.92 2q4sA2 THR 89 HB -0.87 0.18 -0.27 -0.04 4.32 3.32 2q4sA2 THR 89 HG23 -0.06 -0.00 0.04 -0.04 1.22 1.16 2q4sA2 ASP 90 H -0.00 -0.09 -0.06 -0.55 8.40 7.70 2q4sA2 ASP 90 HA -0.03 -0.14 0.32 -0.75 4.63 4.03 2q4sA2 ASP 90 HB2 -0.02 0.16 -0.28 -0.04 2.71 2.53 2q4sA2 ASP 90 HB3 -0.02 0.03 0.25 -0.04 2.70 2.91 2q4sA2 SER 91 H -0.08 0.17 -0.19 -0.55 8.46 7.81 2q4sA2 SER 91 HA 0.02 0.18 0.98 -0.75 4.49 4.91 2q4sA2 SER 91 HB2 0.17 0.01 -0.12 -0.04 3.95 3.97 2q4sA2 SER 91 HB3 0.37 0.01 -0.40 -0.04 3.93 3.87 2q4sA2 HIS 92 H 0.18 1.31 0.49 -0.55 8.41 9.85 2q4sA2 HIS 92 HA 0.05 -0.02 0.66 -0.75 4.63 4.56 2q4sA2 HIS 92 HB2 0.39 0.03 0.25 -0.04 3.26 3.89 2q4sA2 HIS 92 HB3 0.30 -0.08 0.02 -0.04 3.20 3.40 2q4sA2 HIS 92 HD2 0.28 0.14 0.02 -0.04 6.97 7.37 2q4sA2 HIS 92 HE1 0.13 -0.06 0.03 -0.04 7.75 7.81 2q4sA2 CYS 93 H -0.38 0.34 0.33 -0.55 8.50 8.24 2q4sA2 CYS 93 HA 0.02 0.35 1.10 -0.75 4.58 5.30 2q4sA2 CYS 93 HB2 0.27 0.05 -0.18 -0.04 2.97 3.06 2q4sA2 CYS 93 HB3 -0.41 -0.04 0.10 -0.04 2.97 2.58 2q4sA2 PHE 94 H 0.13 0.81 0.39 -0.55 8.34 9.11 2q4sA2 PHE 94 HA 0.04 0.24 1.06 -0.75 4.62 5.21 2q4sA2 PHE 94 HB2 -0.06 -0.09 0.11 -0.04 3.15 3.07 2q4sA2 PHE 94 HB3 -0.01 0.03 0.01 -0.04 3.06 3.05 2q4sA2 PHE 94 HD2 0.08 0.12 -0.13 -0.04 7.28 7.31 2q4sA2 PHE 94 HE2 0.08 0.07 -0.08 -0.04 7.38 7.41 2q4sA2 PHE 94 HZ -0.09 -0.13 -0.06 -0.04 7.32 7.00 2q4sA2 LEU 95 H 0.06 0.69 0.22 -0.55 8.37 8.80 2q4sA2 LEU 95 HA -0.35 0.21 0.86 -0.75 4.35 4.32 2q4sA2 LEU 95 HB2 0.03 0.02 -0.33 -0.04 1.64 1.32 2q4sA2 LEU 95 HB3 -0.01 -0.11 0.06 -0.04 1.64 1.54 2q4sA2 LEU 95 HG 0.15 0.03 -0.17 -0.04 1.64 1.61 2q4sA2 LEU 95 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.77 2q4sA2 LEU 95 HD23 -0.13 -0.01 -0.29 -0.04 0.89 0.43 2q4sA2 LYS 96 H -0.20 0.68 0.29 -0.55 8.42 8.63 2q4sA2 LYS 96 HA -0.05 0.41 1.19 -0.75 4.32 5.11 2q4sA2 LYS 96 HB2 -0.02 -0.09 -0.05 -0.04 1.87 1.66 2q4sA2 LYS 96 HB3 -0.06 -0.12 0.09 -0.04 1.79 1.66 2q4sA2 LYS 96 HG2 -0.04 0.08 -0.28 -0.04 1.46 1.17 2q4sA2 LYS 96 HG3 -0.01 0.08 -0.36 -0.04 1.46 1.13 2q4sA2 LYS 96 HD2 0.06 0.11 -0.09 -0.04 1.69 1.73 2q4sA2 LYS 96 HD3 0.03 -0.22 -0.15 -0.04 1.68 1.29 2q4sA2 LYS 96 HE2 -0.05 -0.12 0.01 -0.04 2.99 2.79 2q4sA2 LYS 96 HE3 -0.06 -0.06 0.03 -0.04 2.99 2.86 2q4sA2 LEU 97 H -0.06 0.54 0.18 -0.55 8.37 8.48 2q4sA2 LEU 97 HA -0.09 0.05 0.63 -0.75 4.35 4.19 2q4sA2 LEU 97 HB2 -0.06 0.21 -0.05 -0.04 1.64 1.70 2q4sA2 LEU 97 HB3 -0.06 -0.07 -0.25 -0.04 1.64 1.22 2q4sA2 LEU 97 HG -0.08 0.09 -0.32 -0.04 1.64 1.29 2q4sA2 LEU 97 HD13 -0.10 0.02 -0.29 -0.04 0.93 0.52 2q4sA2 LEU 97 HD23 -0.11 -0.02 -0.24 -0.04 0.89 0.48 2q4sA2 LEU 98 H -0.18 0.81 0.58 -0.55 8.37 9.04 2q4sA2 LEU 98 HA -0.15 0.13 0.87 -0.75 4.35 4.45 2q4sA2 LEU 98 HB2 -0.82 0.06 -0.18 -0.04 1.64 0.66 2q4sA2 LEU 98 HB3 -1.48 -0.08 -0.06 -0.04 1.64 -0.02 2q4sA2 LEU 98 HG -0.26 0.03 -0.26 -0.04 1.64 1.11 2q4sA2 LEU 98 HD13 -0.57 -0.00 -0.20 -0.04 0.93 0.12 2q4sA2 LEU 98 HD23 -0.07 -0.00 -0.08 -0.04 0.89 0.70 2q4sA2 GLN 99 H -0.12 0.44 0.32 -0.55 8.47 8.56 2q4sA2 GLN 99 HA 0.14 0.08 0.62 -0.75 4.36 4.45 2q4sA2 GLN 99 HB2 0.50 0.10 -0.15 -0.04 2.15 2.56 2q4sA2 GLN 99 HB3 0.08 -0.06 -0.07 -0.04 2.02 1.92 2q4sA2 GLN 99 HG2 0.18 0.12 -0.27 -0.04 2.40 2.39 2q4sA2 GLN 99 HG3 0.25 -0.05 0.07 -0.04 2.39 2.63 2q4sA2 GLN 99 HE21 0.19 -0.01 -0.12 -0.04 6.97 6.98 2q4sA2 GLN 99 HE22 0.18 0.15 -0.26 -0.04 7.69 7.73 2q4sA2 GLY 100 H 0.08 0.08 0.15 -0.55 8.43 8.20 2q4sA2 GLY 100 HA2 0.04 -0.01 0.39 -0.51 4.01 3.91 2q4sA2 GLY 100 HA3 0.04 0.29 0.62 -0.51 4.01 4.45 2q4sA2 ASN 101 H -0.03 0.26 0.23 -0.55 8.53 8.45 2q4sA2 ASN 101 HA -0.07 0.27 0.97 -0.75 4.76 5.18 2q4sA2 ASN 101 HB2 -0.04 -0.09 0.02 -0.04 2.88 2.73 2q4sA2 ASN 101 HB3 -0.06 0.04 -0.05 -0.04 2.79 2.68 2q4sA2 ASN 101 HD21 -0.00 0.02 -0.10 -0.04 7.03 6.90 2q4sA2 ASN 101 HD22 -0.01 -0.05 -0.10 -0.04 7.74 7.54 2q4sA2 LEU 102 H -0.14 0.57 0.29 -0.55 8.37 8.55 2q4sA2 LEU 102 HA -0.28 0.24 0.99 -0.75 4.35 4.55 2q4sA2 LEU 102 HB2 -0.28 -0.01 0.00 -0.04 1.64 1.31 2q4sA2 LEU 102 HB3 -0.46 -0.01 -0.11 -0.04 1.64 1.02 2q4sA2 LEU 102 HG -0.40 -0.03 -0.46 -0.04 1.64 0.70 2q4sA2 LEU 102 HD13 -0.56 -0.00 -0.24 -0.04 0.93 0.08 2q4sA2 LEU 102 HD23 -1.23 0.01 -0.22 -0.04 0.89 -0.59 2q4sA2 LYS 103 H -0.19 0.80 0.42 -0.55 8.42 8.90 2q4sA2 LYS 103 HA -0.10 0.18 0.97 -0.75 4.32 4.62 2q4sA2 LYS 103 HB2 -0.07 -0.06 0.06 -0.04 1.87 1.75 2q4sA2 LYS 103 HB3 -0.09 -0.03 0.16 -0.04 1.79 1.79 2q4sA2 LYS 103 HG2 -0.07 0.01 -0.32 -0.04 1.46 1.04 2q4sA2 LYS 103 HG3 -0.06 0.05 -0.05 -0.04 1.46 1.36 2q4sA2 LYS 103 HD2 -0.04 0.00 -0.10 -0.04 1.69 1.51 2q4sA2 LYS 103 HD3 -0.04 -0.03 -0.07 -0.04 1.68 1.50 2q4sA2 LYS 103 HE2 -0.03 -0.04 -0.08 -0.04 2.99 2.81 2q4sA2 LYS 103 HE3 -0.03 0.00 -0.15 -0.04 2.99 2.77 2q4sA2 GLU 104 H -0.09 0.70 0.42 -0.55 8.60 9.08 2q4sA2 GLU 104 HA -0.15 0.42 1.09 -0.75 4.29 4.88 2q4sA2 GLU 104 HB2 -0.10 -0.03 -0.02 -0.04 2.09 1.90 2q4sA2 GLU 104 HB3 -0.06 -0.07 0.11 -0.04 1.99 1.93 2q4sA2 GLU 104 HG2 -0.01 -0.03 -0.32 -0.04 2.34 1.94 2q4sA2 GLU 104 HG3 -0.10 0.09 -0.04 -0.04 2.34 2.25 2q4sA2 THR 105 H -0.07 0.43 0.31 -0.55 8.28 8.40 2q4sA2 THR 105 HA -0.15 0.23 1.16 -0.75 4.39 4.87 2q4sA2 THR 105 HB 0.04 -0.06 0.11 -0.04 4.32 4.37 2q4sA2 THR 105 HG23 -0.39 0.03 -0.04 -0.04 1.22 0.77 2q4sA2 LEU 106 H -0.23 0.66 0.35 -0.55 8.37 8.61 2q4sA2 LEU 106 HA -0.08 0.28 0.90 -0.75 4.35 4.70 2q4sA2 LEU 106 HB2 -0.15 -0.05 0.12 -0.04 1.64 1.52 2q4sA2 LEU 106 HB3 -0.13 0.04 -0.06 -0.04 1.64 1.44 2q4sA2 LEU 106 HG -0.06 -0.06 -0.12 -0.04 1.64 1.37 2q4sA2 LEU 106 HD13 -0.06 0.01 -0.10 -0.04 0.93 0.74 2q4sA2 LEU 106 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.67 2q4sA2 PHE 107 H -0.06 0.69 0.31 -0.55 8.34 8.73 2q4sA2 PHE 107 HA -0.11 0.11 0.90 -0.75 4.62 4.77 2q4sA2 PHE 107 HB2 -0.30 -0.10 -0.08 -0.04 3.15 2.63 2q4sA2 PHE 107 HB3 -0.23 0.20 -0.11 -0.04 3.06 2.88 2q4sA2 PHE 107 HD2 -0.11 0.11 -0.29 -0.04 7.28 6.96 2q4sA2 PHE 107 HE2 -0.05 -0.03 -0.15 -0.04 7.38 7.12 2q4sA2 PHE 107 HZ -0.03 -0.05 -0.08 -0.04 7.32 7.12 2q4sA2 ASP 108 H 0.01 0.20 0.10 -0.55 8.40 8.16 2q4sA2 ASP 108 HA -0.02 0.07 0.64 -0.75 4.63 4.56 2q4sA2 ASP 108 HB2 0.04 0.04 0.06 -0.04 2.71 2.80 2q4sA2 ASP 108 HB3 0.08 0.08 0.07 -0.04 2.70 2.89 2q4sA2 TRP 109 H 0.25 0.07 0.14 -0.55 7.97 7.89 2q4sA2 TRP 109 HA -0.15 0.04 0.41 -0.75 4.62 4.17 2q4sA2 TRP 109 HB2 -0.02 -0.06 0.10 -0.04 3.23 3.21 2q4sA2 TRP 109 HB3 -0.01 0.11 -0.01 -0.04 3.23 3.28 2q4sA2 TRP 109 HD1 -0.04 0.01 0.04 -0.04 7.22 7.19 2q4sA2 TRP 109 HE1 -0.04 0.51 0.16 -0.04 10.20 10.79 2q4sA2 TRP 109 HE3 0.09 0.12 0.01 -0.04 7.59 7.78 2q4sA2 TRP 109 HZ2 0.02 -0.16 0.07 -0.04 7.44 7.32 2q4sA2 TRP 109 HZ3 0.22 -0.01 -0.03 -0.04 7.13 7.26 2q4sA2 TRP 109 HH2 0.12 -0.13 0.01 -0.04 7.19 7.15 2q4sA2 PRO 110 HA 0.09 0.02 0.39 -0.51 4.44 4.43 2q4sA2 PRO 110 HB2 0.18 0.03 0.07 -0.04 2.28 2.52 2q4sA2 PRO 110 HB3 0.11 0.06 0.17 -0.04 2.02 2.31 2q4sA2 PRO 110 HG2 0.33 0.17 0.14 -0.04 2.03 2.63 2q4sA2 PRO 110 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 2q4sA2 PRO 110 HD2 0.39 0.02 0.17 -0.04 3.68 4.22 2q4sA2 PRO 110 HD3 -0.32 0.09 0.19 -0.04 3.65 3.57 2q4sA2 ASP 111 H 0.08 0.10 0.09 -0.55 8.40 8.11 2q4sA2 ASP 111 HA 0.07 0.13 0.66 -0.75 4.63 4.74 2q4sA2 ASP 111 HB2 0.05 0.07 0.05 -0.04 2.71 2.84 2q4sA2 ASP 111 HB3 0.04 -0.29 0.20 -0.04 2.70 2.61 2q4sA2 LYS 112 H 0.04 0.02 0.11 -0.55 8.42 8.03 2q4sA2 LYS 112 HA 0.05 0.12 0.42 -0.75 4.32 4.15 2q4sA2 LYS 112 HB2 0.03 -0.12 0.19 -0.04 1.87 1.93 2q4sA2 LYS 112 HB3 0.03 0.01 0.02 -0.04 1.79 1.81 2q4sA2 LYS 112 HG2 0.02 -0.02 0.09 -0.04 1.46 1.51 2q4sA2 LYS 112 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 2q4sA2 LYS 112 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 2q4sA2 LYS 112 HD3 0.03 0.06 -0.11 -0.04 1.68 1.62 2q4sA2 LYS 112 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2q4sA2 LYS 112 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2q4sA2 LYS 113 H 0.03 -0.02 0.04 -0.55 8.42 7.92 2q4sA2 LYS 113 HA 0.03 -0.03 0.35 -0.75 4.32 3.92 2q4sA2 LYS 113 HB2 0.03 -0.02 0.01 -0.04 1.87 1.84 2q4sA2 LYS 113 HB3 0.03 0.10 -0.03 -0.04 1.79 1.84 2q4sA2 LYS 113 HG2 0.02 -0.08 0.08 -0.04 1.46 1.45 2q4sA2 LYS 113 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 2q4sA2 LYS 113 HD2 0.02 0.04 0.03 -0.04 1.69 1.74 2q4sA2 LYS 113 HD3 0.02 0.01 0.06 -0.04 1.68 1.72 2q4sA2 LYS 113 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2q4sA2 LYS 113 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 2q4sA2 SER 114 H 0.03 0.01 0.19 -0.55 8.46 8.14 2q4sA2 SER 114 HA 0.06 0.33 0.77 -0.75 4.49 4.90 2q4sA2 SER 114 HB2 0.04 0.01 0.12 -0.04 3.95 4.09 2q4sA2 SER 114 HB3 0.02 -0.11 0.21 -0.04 3.93 4.01 2q4sA2 ASN 115 H 0.05 0.56 0.29 -0.55 8.53 8.89 2q4sA2 ASN 115 HA 0.03 0.05 0.66 -0.75 4.76 4.74 2q4sA2 ASN 115 HB2 0.04 0.07 -0.12 -0.04 2.88 2.82 2q4sA2 ASN 115 HB3 0.03 -0.07 0.10 -0.04 2.79 2.80 2q4sA2 ASN 115 HD21 0.03 -0.12 -0.23 -0.04 7.03 6.66 2q4sA2 ASN 115 HD22 0.03 0.05 -0.22 -0.04 7.74 7.56 2q4sA2 GLU 116 H 0.03 0.01 0.10 -0.55 8.60 8.19 2q4sA2 GLU 116 HA 0.02 0.21 0.32 -0.75 4.29 4.09 2q4sA2 GLU 116 HB2 0.02 -0.03 0.13 -0.04 2.09 2.17 2q4sA2 GLU 116 HB3 0.03 -0.07 0.12 -0.04 1.99 2.02 2q4sA2 GLU 116 HG2 0.04 -0.08 -0.02 -0.04 2.34 2.23 2q4sA2 GLU 116 HG3 0.06 0.14 -0.09 -0.04 2.34 2.41 2q4sA2 ILE 118 HA 0.12 -0.15 0.21 -0.75 4.18 3.62 2q4sA2 ILE 118 HB 0.03 -0.00 0.08 -0.04 1.89 1.96 2q4sA2 ILE 118 HG12 0.05 0.13 -0.72 -0.04 1.49 0.92 2q4sA2 ILE 118 HG13 0.03 -0.03 -0.08 -0.04 1.21 1.09 2q4sA2 ILE 118 HG23 0.00 0.05 -0.12 -0.04 0.93 0.81 2q4sA2 ILE 118 HD13 0.04 -0.03 -0.07 -0.04 0.88 0.78 2q4sA2 LYS 119 H -0.01 -0.01 0.08 -0.55 8.42 7.93 2q4sA2 LYS 119 HA -0.88 0.14 0.44 -0.75 4.32 3.26 2q4sA2 LYS 119 HB2 -0.48 0.03 0.10 -0.04 1.87 1.48 2q4sA2 LYS 119 HB3 -0.40 -0.04 0.09 -0.04 1.79 1.40 2q4sA2 LYS 119 HG2 -0.09 -0.04 0.05 -0.04 1.46 1.34 2q4sA2 LYS 119 HG3 -0.15 0.02 -0.23 -0.04 1.46 1.06 2q4sA2 LYS 119 HD2 -0.14 -0.01 -0.13 -0.04 1.69 1.37 2q4sA2 LYS 119 HD3 -0.08 -0.01 -0.04 -0.04 1.68 1.52 2q4sA2 LYS 119 HE2 -0.05 0.01 -0.06 -0.04 2.99 2.85 2q4sA2 LYS 119 HE3 -0.07 -0.02 -0.11 -0.04 2.99 2.76 2q4sA2 LYS 120 H -0.37 0.67 0.38 -0.55 8.42 8.56 2q4sA2 LYS 120 HA -0.09 0.17 0.81 -0.75 4.32 4.46 2q4sA2 LYS 120 HB2 -0.07 -0.03 0.08 -0.04 1.87 1.81 2q4sA2 LYS 120 HB3 -0.07 0.00 0.08 -0.04 1.79 1.76 2q4sA2 LYS 120 HG2 -0.18 0.05 -0.61 -0.04 1.46 0.68 2q4sA2 LYS 120 HG3 -0.12 -0.03 -0.16 -0.04 1.46 1.10 2q4sA2 LYS 120 HD2 -0.04 0.00 -0.06 -0.04 1.69 1.55 2q4sA2 LYS 120 HD3 -0.04 -0.05 -0.15 -0.04 1.68 1.39 2q4sA2 LYS 120 HE2 -0.06 -0.04 -0.10 -0.04 2.99 2.76 2q4sA2 LYS 120 HE3 -0.02 0.17 0.01 -0.04 2.99 3.10 2q4sA2 SER 121 H -0.24 0.26 0.19 -0.55 8.46 8.12 2q4sA2 SER 121 HA -0.10 0.07 0.35 -0.75 4.49 4.06 2q4sA2 SER 121 HB2 -0.07 -0.01 0.15 -0.04 3.95 3.98 2q4sA2 SER 121 HB3 -0.07 0.30 0.02 -0.04 3.93 4.14 2q4sA2 GLU 122 H -0.08 0.30 0.25 -0.55 8.60 8.52 2q4sA2 GLU 122 HA -0.10 0.29 0.97 -0.75 4.29 4.69 2q4sA2 GLU 122 HB2 -0.07 0.04 0.09 -0.04 2.09 2.10 2q4sA2 GLU 122 HB3 -0.11 -0.01 -0.04 -0.04 1.99 1.79 2q4sA2 GLU 122 HG2 -0.07 -0.04 -0.03 -0.04 2.34 2.16 2q4sA2 GLU 122 HG3 -0.05 0.00 -0.13 -0.04 2.34 2.12 2q4sA2 ARG 123 H -0.07 0.63 0.42 -0.55 8.46 8.89 2q4sA2 ARG 123 HA -0.04 0.11 0.61 -0.75 4.34 4.26 2q4sA2 ARG 123 HB2 -0.04 -0.00 0.11 -0.04 1.90 1.93 2q4sA2 ARG 123 HB3 -0.04 0.10 -0.12 -0.04 1.80 1.70 2q4sA2 ARG 123 HG2 -0.05 0.00 -0.09 -0.04 1.67 1.49 2q4sA2 ARG 123 HG3 -0.05 -0.04 -0.32 -0.04 1.67 1.22 2q4sA2 ARG 123 HD2 -0.02 0.03 -0.11 -0.04 3.22 3.08 2q4sA2 ARG 123 HD3 -0.03 0.02 -0.09 -0.04 3.22 3.08 2q4sA2 THR 124 H -0.04 0.21 0.17 -0.55 8.28 8.07 2q4sA2 THR 124 HA -0.07 0.18 0.97 -0.75 4.39 4.71 2q4sA2 THR 124 HB -0.03 -0.01 0.14 -0.04 4.32 4.38 2q4sA2 THR 124 HG23 -0.05 0.00 -0.22 -0.04 1.22 0.92 2q4sA2 LEU 125 H -0.09 0.71 0.36 -0.55 8.37 8.81 2q4sA2 LEU 125 HA -0.05 0.07 0.71 -0.75 4.35 4.32 2q4sA2 LEU 125 HB2 -0.11 -0.01 0.17 -0.04 1.64 1.66 2q4sA2 LEU 125 HB3 -0.07 0.06 -0.00 -0.04 1.64 1.59 2q4sA2 LEU 125 HG -0.08 -0.02 -0.06 -0.04 1.64 1.45 2q4sA2 LEU 125 HD13 -0.07 0.01 -0.10 -0.04 0.93 0.72 2q4sA2 LEU 125 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 2q4sA2 ARG 126 H -0.03 0.15 0.16 -0.55 8.46 8.18 2q4sA2 ARG 126 HA -0.04 0.19 0.91 -0.75 4.34 4.65 2q4sA2 ARG 126 HB2 -0.02 0.05 0.04 -0.04 1.90 1.93 2q4sA2 ARG 126 HB3 -0.02 -0.02 0.11 -0.04 1.80 1.82 2q4sA2 ARG 126 HG2 -0.03 -0.03 -0.33 -0.04 1.67 1.23 2q4sA2 ARG 126 HG3 -0.03 0.10 -0.04 -0.04 1.67 1.66 2q4sA2 ARG 126 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.19 2q4sA2 ARG 126 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2q4sA2 GLU 127 H -0.01 0.10 0.15 -0.55 8.60 8.29 2q4sA2 GLU 127 HA -0.02 -0.01 0.23 -0.75 4.29 3.73 2q4sA2 GLU 127 HB2 0.01 -0.05 0.12 -0.04 2.09 2.12 2q4sA2 GLU 127 HB3 0.02 0.08 -0.06 -0.04 1.99 1.99 2q4sA2 GLU 127 HG2 0.01 0.02 -0.16 -0.04 2.34 2.17 2q4sA2 GLU 127 HG3 0.01 0.06 0.10 -0.04 2.34 2.47 2q4sA2 ASN 128 H -0.04 0.46 0.21 -0.55 8.53 8.62 2q4sA2 ASN 128 HA -0.04 0.16 0.47 -0.75 4.76 4.59 2q4sA2 ASN 128 HB2 -0.02 0.18 0.01 -0.04 2.88 3.01 2q4sA2 ASN 128 HB3 -0.03 0.07 0.17 -0.04 2.79 2.97 2q4sA2 ASN 128 HD21 -0.02 -0.03 0.00 -0.04 7.03 6.95 2q4sA2 ASN 128 HD22 -0.01 0.01 -0.10 -0.04 7.74 7.60 2q4sA2 GLN 129 H -0.03 0.44 -0.31 -0.55 8.47 8.03 2q4sA2 GLN 129 HA -0.01 0.09 0.49 -0.75 4.36 4.18 2q4sA2 GLN 129 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.17 2q4sA2 GLN 129 HB3 -0.03 0.07 0.14 -0.04 2.02 2.17 2q4sA2 GLN 129 HG2 -0.01 -0.03 -0.39 -0.04 2.40 1.92 2q4sA2 GLN 129 HG3 0.00 -0.01 0.04 -0.04 2.39 2.38 2q4sA2 GLN 129 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2q4sA2 GLN 129 HE22 0.00 0.06 -0.03 -0.04 7.69 7.69 2q4sA2 CYS 130 H 0.01 0.18 0.18 -0.55 8.50 8.33 2q4sA2 CYS 130 HA 0.01 0.28 0.95 -0.75 4.58 5.07 2q4sA2 CYS 130 HB2 0.02 0.09 -0.16 -0.04 2.97 2.88 2q4sA2 CYS 130 HB3 0.05 0.01 0.15 -0.04 2.97 3.14 2q4sA2 ALA 131 H 0.02 0.72 0.26 -0.55 8.40 8.85 2q4sA2 ALA 131 HA 0.05 0.14 0.81 -0.75 4.34 4.59 2q4sA2 ALA 131 HB3 0.01 0.00 0.04 -0.04 1.41 1.41 2q4sA2 TYR 132 H 0.07 0.26 0.21 -0.55 8.29 8.27 2q4sA2 TYR 132 HA -0.24 0.32 1.03 -0.75 4.56 4.91 2q4sA2 TYR 132 HB2 -0.16 0.02 -0.11 -0.04 3.06 2.77 2q4sA2 TYR 132 HB3 -0.10 -0.04 0.04 -0.04 2.98 2.84 2q4sA2 TYR 132 HD2 -0.87 0.01 -0.15 -0.04 7.15 6.10 2q4sA2 TYR 132 HE2 -0.20 -0.05 -0.07 -0.04 6.85 6.49 2q4sA2 ILE 133 H -0.95 0.72 0.37 -0.55 8.25 7.84 2q4sA2 ILE 133 HA -0.51 0.08 0.58 -0.75 4.18 3.58 2q4sA2 ILE 133 HB -0.38 0.01 -0.22 -0.04 1.89 1.26 2q4sA2 ILE 133 HG12 -0.34 0.11 -0.03 -0.04 1.49 1.18 2q4sA2 ILE 133 HG13 -0.26 -0.05 0.06 -0.04 1.21 0.92 2q4sA2 ILE 133 HG23 -0.93 0.01 -0.20 -0.04 0.93 -0.24 2q4sA2 ILE 133 HD13 -0.44 -0.00 -0.33 -0.04 0.88 0.07 2q4sA2 ASN 134 H -0.28 0.25 0.24 -0.55 8.53 8.19 2q4sA2 ASN 134 HA -0.21 0.35 0.57 -0.75 4.76 4.70 2q4sA2 ASN 134 HB2 -0.07 -0.03 0.15 -0.04 2.88 2.89 2q4sA2 ASN 134 HB3 -0.14 0.11 0.04 -0.04 2.79 2.76 2q4sA2 ASN 134 HD21 0.20 0.03 -0.06 -0.04 7.03 7.17 2q4sA2 ASN 134 HD22 0.41 0.06 -0.07 -0.04 7.74 8.10 2q4sA2 ASP 135 H 0.04 0.20 0.15 -0.55 8.40 8.24 2q4sA2 ASP 135 HA 0.34 0.29 0.54 -0.75 4.63 5.05 2q4sA2 ASP 135 HB2 0.10 0.02 0.13 -0.04 2.71 2.91 2q4sA2 ASP 135 HB3 0.30 0.10 0.06 -0.04 2.70 3.12 2q4sA2 SER 136 H 0.06 0.03 -0.16 -0.55 8.46 7.84 2q4sA2 SER 136 HA 0.04 0.12 0.48 -0.75 4.49 4.39 2q4sA2 SER 136 HB2 0.05 -0.04 0.01 -0.04 3.95 3.92 2q4sA2 SER 136 HB3 0.03 0.05 0.01 -0.04 3.93 3.99 2q4sA2 ILE 137 H 0.05 0.02 -0.30 -0.55 8.25 7.47 2q4sA2 ILE 137 HA 0.04 0.07 0.48 -0.75 4.18 4.01 2q4sA2 ILE 137 HB -0.07 -0.01 0.18 -0.04 1.89 1.95 2q4sA2 ILE 137 HG12 0.04 0.04 -0.00 -0.04 1.49 1.53 2q4sA2 ILE 137 HG13 0.05 -0.12 -0.03 -0.04 1.21 1.08 2q4sA2 ILE 137 HG23 -0.04 0.02 -0.09 -0.04 0.93 0.78 2q4sA2 ILE 137 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.82 2q4sA2 GLY 138 H 0.10 0.31 -0.02 -0.55 8.43 8.27 2q4sA2 GLY 138 HA2 0.07 0.01 0.27 -0.51 4.01 3.84 2q4sA2 GLY 138 HA3 -0.06 0.15 0.76 -0.51 4.01 4.35 2q4sA2 LEU 139 H -0.31 0.59 0.30 -0.55 8.37 8.40 2q4sA2 LEU 139 HA -0.36 0.17 0.84 -0.75 4.35 4.26 2q4sA2 LEU 139 HB2 -0.44 -0.00 -0.03 -0.04 1.64 1.12 2q4sA2 LEU 139 HB3 -0.60 0.01 -0.05 -0.04 1.64 0.95 2q4sA2 LEU 139 HG -1.42 -0.05 -0.24 -0.04 1.64 -0.12 2q4sA2 LEU 139 HD13 -1.68 0.02 -0.19 -0.04 0.93 -0.97 2q4sA2 LEU 139 HD23 -1.68 -0.01 -0.23 -0.04 0.89 -1.07 2q4sA2 HIS 140 H -0.12 0.46 0.32 -0.55 8.41 8.53 2q4sA2 HIS 140 HA -0.02 0.30 0.84 -0.75 4.63 4.99 2q4sA2 HIS 140 HB2 -0.06 -0.02 0.04 -0.04 3.26 3.17 2q4sA2 HIS 140 HB3 -0.09 -0.01 -0.20 -0.04 3.20 2.86 2q4sA2 HIS 140 HD2 -0.61 0.00 -0.09 -0.04 6.97 6.22 2q4sA2 HIS 140 HE1 0.07 -0.01 -0.24 -0.04 7.75 7.53 2q4sA2 ARG 141 H 0.02 0.39 0.39 -0.55 8.46 8.71 2q4sA2 ARG 141 HA 0.05 0.30 0.69 -0.75 4.34 4.62 2q4sA2 ARG 141 HB2 0.21 -0.02 -0.06 -0.04 1.90 1.98 2q4sA2 ARG 141 HB3 0.09 -0.11 0.04 -0.04 1.80 1.78 2q4sA2 ARG 141 HG2 0.05 -0.04 -0.14 -0.04 1.67 1.50 2q4sA2 ARG 141 HG3 0.10 0.15 -0.34 -0.04 1.67 1.54 2q4sA2 ARG 141 HD2 0.07 0.00 -0.08 -0.04 3.22 3.17 2q4sA2 ARG 141 HD3 0.08 -0.03 -0.07 -0.04 3.22 3.16 2q4sA2 VAL 142 H 0.00 0.25 0.16 -0.55 8.24 8.10 2q4sA2 VAL 142 HA -0.27 0.27 0.91 -0.75 4.13 4.28 2q4sA2 VAL 142 HB -0.08 -0.02 0.04 -0.04 2.12 2.02 2q4sA2 VAL 142 HG13 -0.62 0.00 -0.18 -0.04 0.97 0.13 2q4sA2 VAL 142 HG23 -0.32 0.01 -0.28 -0.04 0.95 0.32 2q4sA2 GLU 143 H -0.29 0.52 0.27 -0.55 8.60 8.56 2q4sA2 GLU 143 HA -0.14 0.20 0.95 -0.75 4.29 4.55 2q4sA2 GLU 143 HB2 -0.08 -0.05 0.01 -0.04 2.09 1.94 2q4sA2 GLU 143 HB3 -0.02 0.04 -0.16 -0.04 1.99 1.80 2q4sA2 GLU 143 HG2 0.05 0.05 -0.05 -0.04 2.34 2.34 2q4sA2 GLU 143 HG3 -0.01 -0.08 -0.50 -0.04 2.34 1.70 2q4sA2 ASN 144 H -0.04 0.64 -0.04 -0.55 8.53 8.55 2q4sA2 ASN 144 HA -0.17 0.21 1.03 -0.75 4.76 5.08 2q4sA2 ASN 144 HB2 -0.15 -0.02 0.14 -0.04 2.88 2.81 2q4sA2 ASN 144 HB3 0.11 0.10 0.28 -0.04 2.79 3.23 2q4sA2 ASN 144 HD21 0.06 0.57 0.07 -0.04 7.03 7.68 2q4sA2 ASN 144 HD22 0.14 0.17 -0.06 -0.04 7.74 7.95 2q4sA2 VAL 145 H -0.06 0.21 -0.15 -0.55 8.24 7.68 2q4sA2 VAL 145 HA -0.03 0.15 0.33 -0.75 4.13 3.83 2q4sA2 VAL 145 HB 0.00 0.02 0.09 -0.04 2.12 2.20 2q4sA2 VAL 145 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.84 2q4sA2 VAL 145 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 2q4sA2 SER 146 H -0.02 0.02 -0.67 -0.55 8.46 7.24 2q4sA2 SER 146 HA 0.05 0.03 0.43 -0.75 4.49 4.24 2q4sA2 SER 146 HB2 0.00 0.02 0.11 -0.04 3.95 4.05 2q4sA2 SER 146 HB3 0.00 0.26 0.09 -0.04 3.93 4.25 2q4sA2 HIS 147 H 0.17 0.07 0.21 -0.55 8.41 8.32 2q4sA2 HIS 147 HA 0.01 0.25 0.80 -0.75 4.63 4.94 2q4sA2 HIS 147 HB2 0.00 -0.06 0.10 -0.04 3.26 3.26 2q4sA2 HIS 147 HB3 0.01 0.02 0.07 -0.04 3.20 3.25 2q4sA2 HIS 147 HD2 0.01 -0.01 0.01 -0.04 6.97 6.94 2q4sA2 HIS 147 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 2q4sA2 THR 148 H 0.07 -0.11 0.05 -0.55 8.28 7.74 2q4sA2 THR 148 HA 0.03 0.34 1.11 -0.75 4.39 5.11 2q4sA2 THR 148 HB 0.02 0.04 0.07 -0.04 4.32 4.40 2q4sA2 THR 148 HG23 0.04 -0.00 -0.15 -0.04 1.22 1.07 2q4sA2 GLU 149 H 0.02 -0.02 0.03 -0.55 8.60 8.09 2q4sA2 GLU 149 HA 0.01 0.30 1.08 -0.75 4.29 4.92 2q4sA2 GLU 149 HB2 0.02 -0.12 0.13 -0.04 2.09 2.09 2q4sA2 GLU 149 HB3 0.04 0.16 0.06 -0.04 1.99 2.21 2q4sA2 GLU 149 HG2 0.02 -0.14 -0.18 -0.04 2.34 2.00 2q4sA2 GLU 149 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.30 2q4sA2 PRO 150 HA 0.09 0.18 0.48 -0.51 4.44 4.68 2q4sA2 PRO 150 HB2 0.14 0.08 -0.06 -0.04 2.28 2.41 2q4sA2 PRO 150 HB3 -0.26 -0.04 0.05 -0.04 2.02 1.73 2q4sA2 PRO 150 HG2 0.07 -0.01 -0.09 -0.04 2.03 1.96 2q4sA2 PRO 150 HG3 -0.17 0.04 -0.01 -0.04 2.03 1.85 2q4sA2 PRO 150 HD2 -0.00 0.06 0.23 -0.04 3.68 3.92 2q4sA2 PRO 150 HD3 -0.07 0.14 0.08 -0.04 3.65 3.76 2q4sA2 ALA 151 H 0.42 0.84 0.39 -0.55 8.40 9.51 2q4sA2 ALA 151 HA 0.14 0.24 0.83 -0.75 4.34 4.79 2q4sA2 ALA 151 HB3 0.03 -0.02 0.02 -0.04 1.41 1.40 2q4sA2 VAL 152 H 0.08 0.58 0.25 -0.55 8.24 8.60 2q4sA2 VAL 152 HA 0.16 0.41 1.00 -0.75 4.13 4.95 2q4sA2 VAL 152 HB -0.49 -0.13 -0.00 -0.04 2.12 1.45 2q4sA2 VAL 152 HG13 -0.40 0.03 -0.12 -0.04 0.97 0.44 2q4sA2 VAL 152 HG23 0.37 -0.00 -0.32 -0.04 0.95 0.96 2q4sA2 SER 153 H 0.19 0.66 0.35 -0.55 8.46 9.11 2q4sA2 SER 153 HA -0.08 0.12 1.01 -0.75 4.49 4.78 2q4sA2 SER 153 HB2 0.14 -0.05 -0.22 -0.04 3.95 3.77 2q4sA2 SER 153 HB3 0.70 -0.02 -0.07 -0.04 3.93 4.50 2q4sA2 LEU 154 H -0.16 0.72 0.33 -0.55 8.37 8.72 2q4sA2 LEU 154 HA 0.03 0.14 0.83 -0.75 4.35 4.59 2q4sA2 LEU 154 HB2 -0.05 -0.00 -0.05 -0.04 1.64 1.50 2q4sA2 LEU 154 HB3 -0.06 0.01 0.13 -0.04 1.64 1.68 2q4sA2 LEU 154 HG -0.05 -0.00 -0.25 -0.04 1.64 1.30 2q4sA2 LEU 154 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 2q4sA2 LEU 154 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.78 2q4sA2 HIS 155 H 0.15 0.26 0.19 -0.55 8.41 8.47 2q4sA2 HIS 155 HA -0.08 0.37 1.11 -0.75 4.63 5.28 2q4sA2 HIS 155 HB2 0.12 0.00 0.03 -0.04 3.26 3.37 2q4sA2 HIS 155 HB3 -0.26 0.08 -0.08 -0.04 3.20 2.90 2q4sA2 HIS 155 HD2 0.08 -0.01 -0.42 -0.04 6.97 6.58 2q4sA2 HIS 155 HE1 0.26 -0.02 -0.19 -0.04 7.75 7.76 2q4sA2 LEU 156 H -0.10 0.40 0.28 -0.55 8.37 8.40 2q4sA2 LEU 156 HA -0.05 0.43 1.08 -0.75 4.35 5.06 2q4sA2 LEU 156 HB2 -0.22 -0.05 -0.06 -0.04 1.64 1.27 2q4sA2 LEU 156 HB3 -0.01 -0.09 0.05 -0.04 1.64 1.55 2q4sA2 LEU 156 HG -0.49 0.08 -0.12 -0.04 1.64 1.07 2q4sA2 LEU 156 HD13 -0.95 -0.02 -0.15 -0.04 0.93 -0.23 2q4sA2 LEU 156 HD23 -0.23 0.01 -0.43 -0.04 0.89 0.19 2q4sA2 TYR 157 H 0.22 0.49 0.32 -0.55 8.29 8.76 2q4sA2 TYR 157 HA 0.32 0.38 1.11 -0.75 4.56 5.60 2q4sA2 TYR 157 HB2 0.02 -0.16 0.17 -0.04 3.06 3.06 2q4sA2 TYR 157 HB3 0.35 0.16 0.01 -0.04 2.98 3.46 2q4sA2 TYR 157 HD2 0.31 0.06 -0.09 -0.04 7.15 7.39 2q4sA2 TYR 157 HE2 0.30 -0.02 -0.16 -0.04 6.85 6.93 2q4sA2 SER 158 H 0.47 0.73 0.24 -0.55 8.46 9.36 2q4sA2 SER 158 HA 0.32 0.15 0.77 -0.75 4.49 4.98 2q4sA2 SER 158 HB2 0.20 -0.05 -0.19 -0.04 3.95 3.87 2q4sA2 SER 158 HB3 0.63 -0.16 0.07 -0.04 3.93 4.43 2q4sA2 PRO 159 HA 0.24 0.31 0.39 -0.51 4.44 4.88 2q4sA2 PRO 159 HB2 0.18 0.05 0.04 -0.04 2.28 2.50 2q4sA2 PRO 159 HB3 0.15 0.07 0.16 -0.04 2.02 2.37 2q4sA2 PRO 159 HG2 0.13 0.01 0.16 -0.04 2.03 2.28 2q4sA2 PRO 159 HG3 0.19 0.05 0.12 -0.04 2.03 2.35 2q4sA2 PRO 159 HD2 0.14 0.18 0.52 -0.04 3.68 4.48 2q4sA2 PRO 159 HD3 0.21 0.05 0.22 -0.04 3.65 4.09 2q4sA2 PRO 160 HA 0.16 0.04 0.46 -0.51 4.44 4.58 2q4sA2 PRO 160 HB2 0.08 -0.02 -0.11 -0.04 2.28 2.19 2q4sA2 PRO 160 HB3 0.08 -0.03 -0.13 -0.04 2.02 1.89 2q4sA2 PRO 160 HG2 0.05 0.14 -0.13 -0.04 2.03 2.05 2q4sA2 PRO 160 HG3 0.07 -0.11 -0.53 -0.04 2.03 1.42 2q4sA2 PRO 160 HD2 0.12 0.07 0.14 -0.04 3.68 3.97 2q4sA2 PRO 160 HD3 0.14 0.31 -0.12 -0.04 3.65 3.94 2q4sA2 PHE 161 H -0.27 0.22 0.14 -0.55 8.34 7.87 2q4sA2 PHE 161 HA 0.00 0.08 0.60 -0.75 4.62 4.55 2q4sA2 PHE 161 HB2 -0.02 -0.08 0.08 -0.04 3.15 3.09 2q4sA2 PHE 161 HB3 0.03 0.18 -0.21 -0.04 3.06 3.02 2q4sA2 PHE 161 HD2 -0.00 0.15 -0.27 -0.04 7.28 7.12 2q4sA2 PHE 161 HE2 0.12 -0.01 -0.14 -0.04 7.38 7.30 2q4sA2 PHE 161 HZ 0.17 -0.05 -0.09 -0.04 7.32 7.31 2q4sA2 ASP 162 H 0.08 0.12 0.12 -0.55 8.40 8.17 2q4sA2 ASP 162 HA -0.21 0.31 1.00 -0.75 4.63 4.97 2q4sA2 ASP 162 HB2 -0.10 -0.00 0.19 -0.04 2.71 2.75 2q4sA2 ASP 162 HB3 -0.09 0.04 -0.03 -0.04 2.70 2.58 2q4sA2 THR 163 H 0.14 0.16 0.09 -0.55 8.28 8.12 2q4sA2 THR 163 HA -0.05 0.32 0.94 -0.75 4.39 4.84 2q4sA2 THR 163 HB -0.09 0.06 0.10 -0.04 4.32 4.34 2q4sA2 THR 163 HG23 -0.03 -0.03 -0.14 -0.04 1.22 0.98 2q4sA2 CYS 164 H -0.13 0.57 0.31 -0.55 8.50 8.70 2q4sA2 CYS 164 HA -0.17 0.03 0.37 -0.75 4.58 4.06 2q4sA2 CYS 164 HB2 -0.01 -0.09 0.12 -0.04 2.97 2.96 2q4sA2 CYS 164 HB3 0.08 0.12 -0.14 -0.04 2.97 2.98 2q4sA2 HIS 165 H 0.07 0.11 0.19 -0.55 8.41 8.23 2q4sA2 HIS 165 HA -0.10 0.36 1.24 -0.75 4.63 5.38 2q4sA2 HIS 165 HB2 -0.16 -0.09 0.03 -0.04 3.26 3.00 2q4sA2 HIS 165 HB3 -0.44 0.04 -0.05 -0.04 3.20 2.71 2q4sA2 HIS 165 HD2 -0.12 -0.04 -0.35 -0.04 6.97 6.41 2q4sA2 HIS 165 HE1 0.01 0.01 -0.10 -0.04 7.75 7.64 2q4sA2 ALA 166 H -0.08 0.64 0.39 -0.55 8.40 8.82 2q4sA2 ALA 166 HA 0.14 0.33 0.99 -0.75 4.34 5.05 2q4sA2 ALA 166 HB3 0.01 -0.01 0.08 -0.04 1.41 1.44 2q4sA2 PHE 167 H 0.33 0.53 0.24 -0.55 8.34 8.89 2q4sA2 PHE 167 HA -0.04 0.25 0.83 -0.75 4.62 4.90 2q4sA2 PHE 167 HB2 -0.18 -0.05 -0.10 -0.04 3.15 2.78 2q4sA2 PHE 167 HB3 -0.13 0.02 -0.19 -0.04 3.06 2.73 2q4sA2 PHE 167 HD2 -0.10 0.21 -0.20 -0.04 7.28 7.15 2q4sA2 PHE 167 HE2 -0.08 -0.03 -0.09 -0.04 7.38 7.14 2q4sA2 PHE 167 HZ -0.28 -0.05 -0.09 -0.04 7.32 6.85 2q4sA2 ASP 168 H 0.10 0.54 0.14 -0.55 8.40 8.63 2q4sA2 ASP 168 HA 0.02 0.10 0.71 -0.75 4.63 4.70 2q4sA2 ASP 168 HB2 0.05 0.15 0.08 -0.04 2.71 2.94 2q4sA2 ASP 168 HB3 0.08 -0.17 0.31 -0.04 2.70 2.87 2q4sA2 GLN 169 H -0.04 0.23 0.17 -0.55 8.47 8.29 2q4sA2 GLN 169 HA -0.17 0.14 0.31 -0.75 4.36 3.89 2q4sA2 GLN 169 HB2 -0.13 0.03 0.12 -0.04 2.15 2.14 2q4sA2 GLN 169 HB3 -0.04 -0.03 0.08 -0.04 2.02 1.99 2q4sA2 GLN 169 HG2 -0.01 0.01 -0.11 -0.04 2.40 2.24 2q4sA2 GLN 169 HG3 -0.19 0.05 0.03 -0.04 2.39 2.24 2q4sA2 GLN 169 HE21 0.05 0.01 -0.02 -0.04 6.97 6.96 2q4sA2 GLN 169 HE22 0.03 -0.00 -0.06 -0.04 7.69 7.62 2q4sA2 ARG 170 H -0.00 0.02 -0.20 -0.55 8.46 7.73 2q4sA2 ARG 170 HA 0.01 0.11 0.49 -0.75 4.34 4.20 2q4sA2 ARG 170 HB2 0.01 -0.07 0.07 -0.04 1.90 1.87 2q4sA2 ARG 170 HB3 0.01 0.05 -0.09 -0.04 1.80 1.72 2q4sA2 ARG 170 HG2 0.01 -0.02 0.00 -0.04 1.67 1.62 2q4sA2 ARG 170 HG3 0.01 0.01 0.00 -0.04 1.67 1.65 2q4sA2 ARG 170 HD2 0.01 0.02 0.05 -0.04 3.22 3.25 2q4sA2 ARG 170 HD3 0.01 0.03 0.08 -0.04 3.22 3.31 2q4sA2 THR 171 H 0.03 0.01 -0.23 -0.55 8.28 7.54 2q4sA2 THR 171 HA 0.03 0.26 0.88 -0.75 4.39 4.81 2q4sA2 THR 171 HB 0.04 0.03 0.03 -0.04 4.32 4.37 2q4sA2 THR 171 HG23 0.00 -0.01 -0.20 -0.04 1.22 0.97 2q4sA2 GLY 172 H 0.06 0.71 0.30 -0.55 8.43 8.96 2q4sA2 GLY 172 HA2 0.10 -0.00 0.31 -0.51 4.01 3.91 2q4sA2 GLY 172 HA3 0.10 0.22 0.77 -0.51 4.01 4.60 2q4sA2 HIS 173 H 0.17 -0.08 -0.06 -0.55 8.41 7.90 2q4sA2 HIS 173 HA 0.02 0.17 0.53 -0.75 4.63 4.59 2q4sA2 HIS 173 HB2 0.01 -0.05 0.06 -0.04 3.26 3.24 2q4sA2 HIS 173 HB3 -0.01 -0.02 -0.00 -0.04 3.20 3.12 2q4sA2 HIS 173 HD2 -0.02 0.02 -0.01 -0.04 6.97 6.92 2q4sA2 HIS 173 HE1 0.00 0.00 0.00 -0.04 7.75 7.71 2q4sA2 LYS 174 H -0.43 0.15 0.21 -0.55 8.42 7.80 2q4sA2 LYS 174 HA -0.28 0.33 1.26 -0.75 4.32 4.88 2q4sA2 LYS 174 HB2 -0.74 -0.04 -0.03 -0.04 1.87 1.02 2q4sA2 LYS 174 HB3 -1.22 0.03 -0.16 -0.04 1.79 0.39 2q4sA2 LYS 174 HG2 -0.34 0.04 0.04 -0.04 1.46 1.15 2q4sA2 LYS 174 HG3 -0.32 -0.02 -0.16 -0.04 1.46 0.91 2q4sA2 LYS 174 HD2 -0.75 -0.04 -0.15 -0.04 1.69 0.71 2q4sA2 LYS 174 HD3 -0.62 0.00 -0.09 -0.04 1.68 0.93 2q4sA2 LYS 174 HE2 -0.49 -0.04 -0.06 -0.04 2.99 2.36 2q4sA2 LYS 174 HE3 -0.15 0.06 -0.04 -0.04 2.99 2.82 2q4sA2 ASN 175 H -0.18 0.56 0.37 -0.55 8.53 8.74 2q4sA2 ASN 175 HA -0.03 0.09 0.67 -0.75 4.76 4.74 2q4sA2 ASN 175 HB2 -0.02 0.02 0.10 -0.04 2.88 2.94 2q4sA2 ASN 175 HB3 -0.02 0.03 -0.10 -0.04 2.79 2.66 2q4sA2 ASN 175 HD21 -0.04 -0.03 -0.13 -0.04 7.03 6.79 2q4sA2 ASN 175 HD22 -0.03 0.11 -0.16 -0.04 7.74 7.61 2q4sA2 LYS 176 H -0.00 0.13 0.17 -0.55 8.42 8.17 2q4sA2 LYS 176 HA -0.25 0.24 0.82 -0.75 4.32 4.38 2q4sA2 LYS 176 HB2 -0.00 -0.05 0.10 -0.04 1.87 1.87 2q4sA2 LYS 176 HB3 -0.06 -0.02 0.11 -0.04 1.79 1.78 2q4sA2 LYS 176 HG2 -0.16 0.05 -0.07 -0.04 1.46 1.24 2q4sA2 LYS 176 HG3 -0.47 0.03 -0.02 -0.04 1.46 0.96 2q4sA2 LYS 176 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 2q4sA2 LYS 176 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 2q4sA2 LYS 176 HE2 -0.07 0.01 -0.06 -0.04 2.99 2.83 2q4sA2 LYS 176 HE3 -0.12 -0.00 -0.09 -0.04 2.99 2.74 2q4sA2 VAL 177 H -0.16 0.70 0.44 -0.55 8.24 8.66 2q4sA2 VAL 177 HA -0.08 0.15 0.95 -0.75 4.13 4.41 2q4sA2 VAL 177 HB -0.08 -0.04 -0.03 -0.04 2.12 1.93 2q4sA2 VAL 177 HG13 -0.08 0.05 -0.04 -0.04 0.97 0.85 2q4sA2 VAL 177 HG23 -0.06 0.01 -0.15 -0.04 0.95 0.71 2q4sA2 THR 178 H -0.08 0.17 0.11 -0.55 8.28 7.93 2q4sA2 THR 178 HA -0.09 0.23 0.78 -0.75 4.39 4.56 2q4sA2 THR 178 HB -0.07 -0.02 0.12 -0.04 4.32 4.30 2q4sA2 THR 178 HG23 -0.08 0.03 0.07 -0.04 1.22 1.20 2q4sA2 THR 180 HA -0.22 -0.08 0.23 -0.75 4.39 3.57 2q4sA2 THR 180 HB -0.08 0.01 0.06 -0.04 4.32 4.28 2q4sA2 THR 180 HG23 -0.10 0.01 -0.31 -0.04 1.22 0.77 2q4sA2 PHE 181 H 0.03 0.13 0.16 -0.55 8.34 8.11 2q4sA2 PHE 181 HA -0.07 0.25 1.10 -0.75 4.62 5.15 2q4sA2 PHE 181 HB2 -0.08 -0.05 0.11 -0.04 3.15 3.09 2q4sA2 PHE 181 HB3 -0.08 0.09 0.10 -0.04 3.06 3.13 2q4sA2 PHE 181 HD2 -0.09 0.04 -0.09 -0.04 7.28 7.09 2q4sA2 PHE 181 HE2 -0.09 -0.02 -0.12 -0.04 7.38 7.11 2q4sA2 PHE 181 HZ -0.11 -0.02 -0.06 -0.04 7.32 7.09 2q4sA2 HIS 182 H 0.19 0.78 0.45 -0.55 8.41 9.28 2q4sA2 HIS 182 HA -0.01 0.08 0.60 -0.75 4.63 4.55 2q4sA2 HIS 182 HB2 -0.07 -0.09 0.14 -0.04 3.26 3.20 2q4sA2 HIS 182 HB3 -0.02 0.09 0.01 -0.04 3.20 3.23 2q4sA2 HIS 182 HD2 -0.04 -0.01 -0.00 -0.04 6.97 6.87 2q4sA2 HIS 182 HE1 0.03 -0.01 -0.25 -0.04 7.75 7.47 2q4sA2 SER 183 H 0.13 0.31 0.19 -0.55 8.46 8.55 2q4sA2 SER 183 HA -0.05 0.13 0.51 -0.75 4.49 4.33 2q4sA2 SER 183 HB2 0.01 -0.01 -0.50 -0.04 3.95 3.41 2q4sA2 SER 183 HB3 0.01 0.08 -0.35 -0.04 3.93 3.64 2q4sA2 LYS 184 H -0.09 0.83 0.22 -0.55 8.42 8.83 2q4sA2 LYS 184 HA -0.55 0.11 0.83 -0.75 4.32 3.95 2q4sA2 LYS 184 HB2 -0.25 0.03 0.07 -0.04 1.87 1.68 2q4sA2 LYS 184 HB3 -1.06 -0.03 0.02 -0.04 1.79 0.69 2q4sA2 LYS 184 HG2 -0.83 0.01 0.05 -0.04 1.46 0.64 2q4sA2 LYS 184 HG3 -0.26 -0.01 -0.37 -0.04 1.46 0.79 2q4sA2 LYS 184 HD2 -0.11 0.02 -0.05 -0.04 1.69 1.51 2q4sA2 LYS 184 HD3 -0.27 -0.04 -0.03 -0.04 1.68 1.30 2q4sA2 LYS 184 HE2 -0.24 -0.02 -0.02 -0.04 2.99 2.67 2q4sA2 LYS 184 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 2q4sA2 PHE 185 H -0.50 0.59 0.15 -0.55 8.34 8.03 2q4sA2 PHE 185 HA 0.24 0.10 0.37 -0.75 4.62 4.58 2q4sA2 PHE 185 HB2 0.03 0.10 0.04 -0.04 3.15 3.27 2q4sA2 PHE 185 HB3 0.06 -0.02 0.17 -0.04 3.06 3.23 2q4sA2 PHE 185 HD2 -0.00 0.15 -0.11 -0.04 7.28 7.27 2q4sA2 PHE 185 HE2 -0.06 -0.07 -0.10 -0.04 7.38 7.11 2q4sA2 PHE 185 HZ -0.08 -0.02 -0.05 -0.04 7.32 7.12 2q4sA2 GLY 186 H 0.26 0.14 -0.35 -0.55 8.43 7.93 2q4sA2 GLY 186 HA2 -0.04 0.23 0.23 -0.51 4.01 3.92 2q4sA2 GLY 186 HA3 -0.03 0.04 0.48 -0.51 4.01 3.99 2q4sA2 ILE 187 H 0.06 0.59 -0.46 -0.55 8.25 7.89 2q4sA2 ILE 187 HA 0.01 0.09 0.79 -0.75 4.18 4.32 2q4sA2 ILE 187 HB 0.05 0.06 0.12 -0.04 1.89 2.08 2q4sA2 ILE 187 HG12 0.10 0.18 -0.06 -0.04 1.49 1.67 2q4sA2 ILE 187 HG13 0.07 -0.06 0.00 -0.04 1.21 1.18 2q4sA2 ILE 187 HG23 0.01 0.04 -0.07 -0.04 0.93 0.87 2q4sA2 ILE 187 HD13 0.03 0.00 -0.10 -0.04 0.88 0.76 2q4sA2 ARG 188 H -0.02 0.12 0.19 -0.55 8.46 8.19 2q4sA2 ARG 188 HA -0.12 0.22 0.62 -0.75 4.34 4.31 2q4sA2 ARG 188 HB2 -0.09 0.01 0.13 -0.04 1.90 1.91 2q4sA2 ARG 188 HB3 -0.06 -0.07 0.16 -0.04 1.80 1.79 2q4sA2 ARG 188 HG2 -0.10 -0.08 -0.03 -0.04 1.67 1.41 2q4sA2 ARG 188 HG3 -0.13 0.00 -0.26 -0.04 1.67 1.24 2q4sA2 ARG 188 HD2 -0.55 0.66 0.18 -0.04 3.22 3.47 2q4sA2 ARG 188 HD3 -0.40 -0.07 0.02 -0.04 3.22 2.72 2q4sA2 THR 189 H -0.10 0.41 -0.10 -0.55 8.28 7.94 2q4sA2 THR 189 HA -0.03 0.17 0.89 -0.75 4.39 4.66 2q4sA2 THR 189 HB -0.01 0.01 0.03 -0.04 4.32 4.31 2q4sA2 THR 189 HG23 -0.03 0.03 -0.19 -0.04 1.22 0.99 2q4sA2 PRO 190 HA -0.05 0.14 0.27 -0.51 4.44 4.29 2q4sA2 PRO 190 HB2 -0.02 0.00 0.05 -0.04 2.28 2.27 2q4sA2 PRO 190 HB3 -0.03 0.02 0.05 -0.04 2.02 2.02 2q4sA2 PRO 190 HG2 -0.03 0.01 -0.00 -0.04 2.03 1.97 2q4sA2 PRO 190 HG3 -0.06 0.03 -0.05 -0.04 2.03 1.91 2q4sA2 PRO 190 HD2 -0.03 0.09 0.06 -0.04 3.68 3.76 2q4sA2 PRO 190 HD3 -0.05 0.23 -0.58 -0.04 3.65 3.21