============================================================================= 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 12.723 10.313 55.269 -99.200 -91.000 PHE 19 1.000 8.519 17.971 54.565 -99.200 -91.000 TYR 36 0.840 17.977 15.332 42.233 -99.200 -91.000 TRP 43 1.040 14.968 11.405 37.357 -99.200 -91.000 TRP6 43 1.020 13.864 11.153 35.271 -99.200 -91.000 TYR 46 0.840 12.004 5.650 42.244 -99.200 -91.000 PHE 49 1.000 6.854 8.663 30.891 -99.200 -91.000 TYR 52 0.840 -4.396 3.739 26.246 -99.200 -91.000 TYR 54 0.840 -1.921 12.616 35.984 -99.200 -91.000 PHE 66 1.000 8.715 13.346 52.599 -99.200 -91.000 TRP 72 1.040 3.265 14.806 34.160 -99.200 -91.000 TRP6 72 1.020 1.148 15.511 34.928 -99.200 -91.000 HIS 76 0.900 -0.371 10.691 28.877 -99.200 -91.000 HIS 81 0.900 -5.250 18.421 40.481 -99.200 -91.000 HIS 83 0.900 -3.032 20.541 44.756 -99.200 -91.000 HIS 87 0.900 2.367 23.322 53.929 -99.200 -91.000 PHE 89 1.000 6.802 21.879 49.263 -99.200 -91.000 PHE 102 1.000 -8.880 26.676 35.835 -99.200 -91.000 TRP 104 1.040 -10.122 27.069 46.643 -99.200 -91.000 TRP6 104 1.020 -10.668 24.791 46.999 -99.200 -91.000 TYR 126 0.840 3.558 25.651 48.857 -99.200 -91.000 HIS 134 0.900 -1.973 22.427 40.372 -99.200 -91.000 HIS 141 0.900 0.577 18.488 19.736 -99.200 -91.000 HIS 149 0.900 3.732 16.220 41.031 -99.200 -91.000 TYR 151 0.840 1.288 16.274 46.093 -99.200 -91.000 PHE 155 1.000 -2.952 15.337 48.751 -99.200 -91.000 HIS 159 0.900 -12.487 17.601 47.559 -99.200 -91.000 PHE 161 1.000 -12.740 21.803 42.694 -99.200 -91.000 HIS 167 0.900 -20.974 18.167 41.304 -99.200 -91.000 PHE 174 1.000 0.929 6.411 45.654 -99.200 -91.000 HIS 175 0.900 1.886 2.794 36.089 -99.200 -91.000 PHE 178 1.000 8.186 2.233 48.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q4sA12 GLU 5 HA -0.00 -0.09 0.17 -0.75 4.29 3.61 2q4sA12 GLU 5 HB2 0.00 -0.02 -0.02 -0.04 2.09 2.01 2q4sA12 GLU 5 HB3 0.00 0.03 -0.19 -0.04 1.99 1.79 2q4sA12 GLU 5 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.29 2q4sA12 GLU 5 HG3 0.00 -0.01 0.00 -0.04 2.34 2.30 2q4sA12 LEU 6 H -0.00 0.09 0.02 -0.55 8.37 7.93 2q4sA12 LEU 6 HA -0.00 0.10 0.54 -0.75 4.35 4.24 2q4sA12 LEU 6 HB2 -0.00 -0.04 0.17 -0.04 1.64 1.72 2q4sA12 LEU 6 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.64 2q4sA12 LEU 6 HG -0.01 -0.03 0.02 -0.04 1.64 1.57 2q4sA12 LEU 6 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 2q4sA12 LEU 6 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.78 2q4sA12 LEU 7 H 0.01 0.19 0.14 -0.55 8.37 8.16 2q4sA12 LEU 7 HA 0.01 0.14 0.77 -0.75 4.35 4.52 2q4sA12 LEU 7 HB2 0.02 -0.01 -0.02 -0.04 1.64 1.59 2q4sA12 LEU 7 HB3 0.02 -0.01 0.03 -0.04 1.64 1.63 2q4sA12 LEU 7 HG 0.01 0.13 -0.31 -0.04 1.64 1.43 2q4sA12 LEU 7 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2q4sA12 LEU 7 HD23 0.01 0.01 -0.12 -0.04 0.89 0.74 2q4sA12 LYS 8 H 0.02 0.07 0.08 -0.55 8.42 8.04 2q4sA12 LYS 8 HA 0.04 0.14 0.39 -0.75 4.32 4.14 2q4sA12 LYS 8 HB2 0.03 -0.03 0.09 -0.04 1.87 1.92 2q4sA12 LYS 8 HB3 0.04 -0.09 0.06 -0.04 1.79 1.76 2q4sA12 LYS 8 HG2 0.07 0.19 -0.22 -0.04 1.46 1.46 2q4sA12 LYS 8 HG3 0.05 0.09 -0.01 -0.04 1.46 1.55 2q4sA12 LYS 8 HD2 0.03 -0.08 0.02 -0.04 1.69 1.62 2q4sA12 LYS 8 HD3 0.04 -0.09 -0.02 -0.04 1.68 1.57 2q4sA12 LYS 8 HE2 0.02 -0.11 0.03 -0.04 2.99 2.89 2q4sA12 LYS 8 HE3 0.04 0.02 0.07 -0.04 2.99 3.08 2q4sA12 PRO 9 HA 0.04 -0.02 0.34 -0.51 4.44 4.29 2q4sA12 PRO 9 HB2 0.15 0.00 -0.03 -0.04 2.28 2.36 2q4sA12 PRO 9 HB3 -0.01 -0.12 -0.02 -0.04 2.02 1.83 2q4sA12 PRO 9 HG2 0.08 0.16 0.04 -0.04 2.03 2.27 2q4sA12 PRO 9 HG3 0.03 0.03 0.02 -0.04 2.03 2.07 2q4sA12 PRO 9 HD2 0.10 0.11 -0.10 -0.04 3.68 3.75 2q4sA12 PRO 9 HD3 0.05 0.22 0.21 -0.04 3.65 4.09 2q4sA12 ARG 10 H 0.05 0.01 0.17 -0.55 8.46 8.14 2q4sA12 ARG 10 HA 0.09 0.22 0.54 -0.75 4.34 4.44 2q4sA12 ARG 10 HB2 0.05 -0.12 0.07 -0.04 1.90 1.86 2q4sA12 ARG 10 HB3 0.05 0.02 0.07 -0.04 1.80 1.90 2q4sA12 ARG 10 HG2 0.04 0.10 -0.00 -0.04 1.67 1.77 2q4sA12 ARG 10 HG3 0.03 -0.01 0.09 -0.04 1.67 1.74 2q4sA12 ARG 10 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 2q4sA12 ARG 10 HD3 0.02 0.03 0.01 -0.04 3.22 3.24 2q4sA12 THR 11 H 0.05 0.07 0.09 -0.55 8.28 7.94 2q4sA12 THR 11 HA 0.30 0.30 0.61 -0.75 4.39 4.85 2q4sA12 THR 11 HB 0.10 -0.01 0.18 -0.04 4.32 4.55 2q4sA12 THR 11 HG23 0.07 0.05 -0.22 -0.04 1.22 1.08 2q4sA12 LEU 12 H 0.06 0.21 0.14 -0.55 8.37 8.23 2q4sA12 LEU 12 HA -0.81 0.15 0.35 -0.75 4.35 3.28 2q4sA12 LEU 12 HB2 0.13 0.03 0.05 -0.04 1.64 1.81 2q4sA12 LEU 12 HB3 0.09 0.01 0.11 -0.04 1.64 1.81 2q4sA12 LEU 12 HG 0.00 -0.02 -0.18 -0.04 1.64 1.40 2q4sA12 LEU 12 HD13 -0.12 0.00 -0.03 -0.04 0.93 0.74 2q4sA12 LEU 12 HD23 0.29 0.04 -0.10 -0.04 0.89 1.09 2q4sA12 ALA 13 H 0.00 0.10 -0.10 -0.55 8.40 7.86 2q4sA12 ALA 13 HA 0.01 0.13 0.38 -0.75 4.34 4.10 2q4sA12 ALA 13 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2q4sA12 ASP 14 H -0.02 0.01 -0.34 -0.55 8.40 7.50 2q4sA12 ASP 14 HA 0.00 0.10 0.39 -0.75 4.63 4.37 2q4sA12 ASP 14 HB2 0.01 -0.02 0.16 -0.04 2.71 2.83 2q4sA12 ASP 14 HB3 0.00 0.04 0.17 -0.04 2.70 2.87 2q4sA12 LEU 15 H -0.14 0.52 -0.10 -0.55 8.37 8.11 2q4sA12 LEU 15 HA -0.04 0.05 0.39 -0.75 4.35 4.00 2q4sA12 LEU 15 HB2 -0.27 0.03 0.06 -0.04 1.64 1.41 2q4sA12 LEU 15 HB3 -0.30 0.12 0.15 -0.04 1.64 1.56 2q4sA12 LEU 15 HG -0.10 -0.04 -0.38 -0.04 1.64 1.08 2q4sA12 LEU 15 HD13 -0.03 0.02 -0.12 -0.04 0.93 0.76 2q4sA12 LEU 15 HD23 -0.14 0.01 -0.08 -0.04 0.89 0.64 2q4sA12 ILE 16 H -0.05 0.54 -0.19 -0.55 8.25 8.01 2q4sA12 ILE 16 HA 0.10 0.00 0.37 -0.75 4.18 3.90 2q4sA12 ILE 16 HB 0.03 0.10 0.16 -0.04 1.89 2.15 2q4sA12 ILE 16 HG12 0.08 -0.05 -0.02 -0.04 1.49 1.45 2q4sA12 ILE 16 HG13 -0.02 0.09 0.01 -0.04 1.21 1.25 2q4sA12 ILE 16 HG23 0.17 -0.02 -0.09 -0.04 0.93 0.94 2q4sA12 ILE 16 HD13 0.04 -0.02 -0.08 -0.04 0.88 0.79 2q4sA12 ARG 17 H 0.02 0.50 -0.16 -0.55 8.46 8.27 2q4sA12 ARG 17 HA 0.02 -0.01 0.38 -0.75 4.34 3.98 2q4sA12 ARG 17 HB2 -0.01 -0.03 0.12 -0.04 1.90 1.94 2q4sA12 ARG 17 HB3 0.01 0.15 0.22 -0.04 1.80 2.15 2q4sA12 ARG 17 HG2 0.03 0.02 -0.30 -0.04 1.67 1.38 2q4sA12 ARG 17 HG3 0.00 -0.03 0.01 -0.04 1.67 1.61 2q4sA12 ARG 17 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.15 2q4sA12 ARG 17 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.14 2q4sA12 ILE 18 H 0.04 0.58 -0.08 -0.55 8.25 8.24 2q4sA12 ILE 18 HA 0.05 0.01 0.40 -0.75 4.18 3.88 2q4sA12 ILE 18 HB 0.02 0.09 0.14 -0.04 1.89 2.10 2q4sA12 ILE 18 HG12 0.02 -0.03 0.00 -0.04 1.49 1.45 2q4sA12 ILE 18 HG13 0.02 0.06 0.04 -0.04 1.21 1.29 2q4sA12 ILE 18 HG23 0.01 0.00 -0.05 -0.04 0.93 0.85 2q4sA12 ILE 18 HD13 0.02 0.01 -0.17 -0.04 0.88 0.70 2q4sA12 LEU 19 H 0.10 0.60 -0.22 -0.55 8.37 8.30 2q4sA12 LEU 19 HA 0.13 0.01 0.44 -0.75 4.35 4.17 2q4sA12 LEU 19 HB2 0.15 0.09 0.11 -0.04 1.64 1.95 2q4sA12 LEU 19 HB3 -0.07 -0.05 -0.09 -0.04 1.64 1.39 2q4sA12 LEU 19 HG -0.03 0.16 -0.03 -0.04 1.64 1.70 2q4sA12 LEU 19 HD13 -0.24 -0.03 -0.15 -0.04 0.93 0.48 2q4sA12 LEU 19 HD23 -0.11 -0.01 -0.08 -0.04 0.89 0.65 2q4sA12 HIS 20 H 0.38 0.59 -0.08 -0.55 8.41 8.75 2q4sA12 HIS 20 HA 0.26 0.03 0.34 -0.75 4.63 4.51 2q4sA12 HIS 20 HB2 0.08 0.12 0.14 -0.04 3.26 3.57 2q4sA12 HIS 20 HB3 0.06 -0.02 -0.03 -0.04 3.20 3.18 2q4sA12 HIS 20 HD2 0.18 0.21 0.01 -0.04 6.97 7.33 2q4sA12 HIS 20 HE1 -0.10 -0.13 -0.05 -0.04 7.75 7.42 2q4sA12 GLU 21 H 0.17 0.35 -0.47 -0.55 8.60 8.10 2q4sA12 GLU 21 HA 0.09 0.04 0.51 -0.75 4.29 4.17 2q4sA12 GLU 21 HB2 0.06 0.20 0.17 -0.04 2.09 2.47 2q4sA12 GLU 21 HB3 0.04 -0.06 0.03 -0.04 1.99 1.96 2q4sA12 GLU 21 HG2 0.05 -0.06 0.01 -0.04 2.34 2.31 2q4sA12 GLU 21 HG3 0.08 0.13 0.03 -0.04 2.34 2.53 2q4sA12 LEU 22 H 0.09 0.43 -0.06 -0.55 8.37 8.29 2q4sA12 LEU 22 HA -0.08 0.01 0.42 -0.75 4.35 3.95 2q4sA12 LEU 22 HB2 -0.00 0.11 0.12 -0.04 1.64 1.82 2q4sA12 LEU 22 HB3 -0.31 -0.11 0.09 -0.04 1.64 1.26 2q4sA12 LEU 22 HG -0.02 0.14 0.03 -0.04 1.64 1.75 2q4sA12 LEU 22 HD13 -0.07 -0.03 -0.11 -0.04 0.93 0.68 2q4sA12 LEU 22 HD23 -0.08 -0.03 -0.02 -0.04 0.89 0.72 2q4sA12 PHE 23 H 0.22 0.29 -0.64 -0.55 8.34 7.66 2q4sA12 PHE 23 HA 0.06 0.16 0.73 -0.75 4.62 4.82 2q4sA12 PHE 23 HB2 0.20 0.05 -0.03 -0.04 3.15 3.32 2q4sA12 PHE 23 HB3 0.12 0.02 0.11 -0.04 3.06 3.27 2q4sA12 PHE 23 HD2 0.10 0.17 -0.11 -0.04 7.28 7.40 2q4sA12 PHE 23 HE2 -0.09 -0.04 -0.13 -0.04 7.38 7.08 2q4sA12 PHE 23 HZ -0.17 -0.06 -0.16 -0.04 7.32 6.88 2q4sA12 ALA 24 H 0.07 0.31 -0.15 -0.55 8.40 8.09 2q4sA12 ALA 24 HA 0.08 0.09 0.50 -0.75 4.34 4.25 2q4sA12 ALA 24 HB3 0.05 -0.01 0.16 -0.04 1.41 1.56 2q4sA12 GLY 25 H 0.03 0.02 -0.29 -0.55 8.43 7.63 2q4sA12 GLY 25 HA2 0.03 0.14 0.59 -0.51 4.01 4.26 2q4sA12 GLY 25 HA3 0.01 -0.11 0.30 -0.51 4.01 3.71 2q4sA12 ASP 26 H 0.02 0.02 0.14 -0.55 8.40 8.04 2q4sA12 ASP 26 HA 0.05 0.32 0.83 -0.75 4.63 5.08 2q4sA12 ASP 26 HB2 0.03 -0.08 0.08 -0.04 2.71 2.70 2q4sA12 ASP 26 HB3 0.03 0.00 0.10 -0.04 2.70 2.80 2q4sA12 GLU 27 H 0.02 -0.04 -0.03 -0.55 8.60 8.00 2q4sA12 GLU 27 HA 0.04 0.26 0.87 -0.75 4.29 4.71 2q4sA12 GLU 27 HB2 0.01 -0.04 0.00 -0.04 2.09 2.02 2q4sA12 GLU 27 HB3 0.04 -0.06 0.12 -0.04 1.99 2.04 2q4sA12 GLU 27 HG2 0.03 -0.07 -0.24 -0.04 2.34 2.02 2q4sA12 GLU 27 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.28 2q4sA12 VAL 28 H 0.07 0.19 0.13 -0.55 8.24 8.09 2q4sA12 VAL 28 HA -0.17 0.28 0.87 -0.75 4.13 4.35 2q4sA12 VAL 28 HB 0.33 -0.06 0.03 -0.04 2.12 2.38 2q4sA12 VAL 28 HG13 0.15 -0.01 -0.27 -0.04 0.97 0.80 2q4sA12 VAL 28 HG23 0.15 0.05 -0.32 -0.04 0.95 0.78 2q4sA12 ASN 29 H -0.15 0.33 0.09 -0.55 8.53 8.25 2q4sA12 ASN 29 HA -0.02 0.14 0.81 -0.75 4.76 4.93 2q4sA12 ASN 29 HB2 -0.06 0.09 0.08 -0.04 2.88 2.96 2q4sA12 ASN 29 HB3 -0.08 0.01 0.22 -0.04 2.79 2.89 2q4sA12 ASN 29 HD21 -0.03 0.02 0.00 -0.04 7.03 6.98 2q4sA12 ASN 29 HD22 -0.03 0.07 0.01 -0.04 7.74 7.74 2q4sA12 VAL 30 H -0.04 0.29 0.09 -0.55 8.24 8.03 2q4sA12 VAL 30 HA 0.16 0.12 0.26 -0.75 4.13 3.92 2q4sA12 VAL 30 HB -0.26 -0.03 0.12 -0.04 2.12 1.91 2q4sA12 VAL 30 HG13 -0.82 0.02 -0.24 -0.04 0.97 -0.11 2q4sA12 VAL 30 HG23 -0.35 0.05 -0.01 -0.04 0.95 0.59 2q4sA12 GLU 31 H -0.08 0.13 -0.02 -0.55 8.60 8.08 2q4sA12 GLU 31 HA -0.04 0.12 0.39 -0.75 4.29 4.00 2q4sA12 GLU 31 HB2 -0.04 0.02 -0.04 -0.04 2.09 1.99 2q4sA12 GLU 31 HB3 -0.03 0.07 0.05 -0.04 1.99 2.04 2q4sA12 GLU 31 HG2 -0.09 -0.13 0.10 -0.04 2.34 2.18 2q4sA12 GLU 31 HG3 -0.05 0.04 0.03 -0.04 2.34 2.32 2q4sA12 GLU 32 H -0.04 0.05 -0.43 -0.55 8.60 7.64 2q4sA12 GLU 32 HA -0.03 0.11 0.52 -0.75 4.29 4.13 2q4sA12 GLU 32 HB2 -0.07 0.11 0.09 -0.04 2.09 2.18 2q4sA12 GLU 32 HB3 -0.05 0.04 -0.02 -0.04 1.99 1.92 2q4sA12 GLU 32 HG2 -0.03 0.01 -0.03 -0.04 2.34 2.25 2q4sA12 GLU 32 HG3 -0.04 -0.09 -0.01 -0.04 2.34 2.17 2q4sA12 VAL 33 H -0.07 0.54 -0.00 -0.55 8.24 8.15 2q4sA12 VAL 33 HA -0.15 0.04 0.39 -0.75 4.13 3.65 2q4sA12 VAL 33 HB -0.28 0.03 0.05 -0.04 2.12 1.88 2q4sA12 VAL 33 HG13 -0.65 -0.00 -0.16 -0.04 0.97 0.12 2q4sA12 VAL 33 HG23 -0.32 0.05 -0.00 -0.04 0.95 0.64 2q4sA12 GLN 34 H 0.07 0.66 -0.18 -0.55 8.47 8.47 2q4sA12 GLN 34 HA 0.13 0.02 0.36 -0.75 4.36 4.11 2q4sA12 GLN 34 HB2 0.24 -0.01 0.00 -0.04 2.15 2.34 2q4sA12 GLN 34 HB3 0.06 0.04 0.08 -0.04 2.02 2.17 2q4sA12 GLN 34 HG2 0.06 -0.00 -0.24 -0.04 2.40 2.17 2q4sA12 GLN 34 HG3 0.14 -0.01 -0.12 -0.04 2.39 2.36 2q4sA12 GLN 34 HE21 0.05 -0.09 -0.01 -0.04 6.97 6.88 2q4sA12 GLN 34 HE22 0.08 0.14 -0.18 -0.04 7.69 7.70 2q4sA12 ALA 35 H -0.00 0.37 -0.35 -0.55 8.40 7.86 2q4sA12 ALA 35 HA 0.01 0.01 0.38 -0.75 4.34 3.99 2q4sA12 ALA 35 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 2q4sA12 VAL 36 H -0.03 0.51 -0.16 -0.55 8.24 8.02 2q4sA12 VAL 36 HA 0.01 0.08 0.49 -0.75 4.13 3.96 2q4sA12 VAL 36 HB -0.02 0.00 0.04 -0.04 2.12 2.10 2q4sA12 VAL 36 HG13 -0.05 0.02 -0.04 -0.04 0.97 0.86 2q4sA12 VAL 36 HG23 0.01 -0.00 -0.01 -0.04 0.95 0.91 2q4sA12 LEU 37 H -0.04 0.48 -0.19 -0.55 8.37 8.08 2q4sA12 LEU 37 HA 0.03 -0.03 0.33 -0.75 4.35 3.92 2q4sA12 LEU 37 HB2 -0.00 0.10 0.11 -0.04 1.64 1.80 2q4sA12 LEU 37 HB3 0.01 -0.04 -0.08 -0.04 1.64 1.47 2q4sA12 LEU 37 HG -0.16 0.09 -0.01 -0.04 1.64 1.52 2q4sA12 LEU 37 HD13 -0.23 -0.03 -0.17 -0.04 0.93 0.47 2q4sA12 LEU 37 HD23 -0.10 -0.02 -0.11 -0.04 0.89 0.61 2q4sA12 GLU 38 H 0.02 0.54 -0.15 -0.55 8.60 8.47 2q4sA12 GLU 38 HA 0.03 0.15 0.42 -0.75 4.29 4.13 2q4sA12 GLU 38 HB2 0.02 -0.02 0.16 -0.04 2.09 2.20 2q4sA12 GLU 38 HB3 0.02 0.05 0.09 -0.04 1.99 2.11 2q4sA12 GLU 38 HG2 0.01 -0.04 -0.07 -0.04 2.34 2.20 2q4sA12 GLU 38 HG3 0.01 0.23 0.17 -0.04 2.34 2.71 2q4sA12 ALA 39 H 0.04 0.25 -0.46 -0.55 8.40 7.68 2q4sA12 ALA 39 HA 0.03 -0.00 0.40 -0.75 4.34 4.01 2q4sA12 ALA 39 HB3 0.04 -0.02 0.09 -0.04 1.41 1.48 2q4sA12 TYR 40 H 0.16 0.36 -0.28 -0.55 8.29 7.98 2q4sA12 TYR 40 HA 0.03 0.05 0.46 -0.75 4.56 4.35 2q4sA12 TYR 40 HB2 0.03 -0.09 0.02 -0.04 3.06 2.98 2q4sA12 TYR 40 HB3 0.02 0.19 0.09 -0.04 2.98 3.24 2q4sA12 TYR 40 HD2 0.05 0.09 -0.22 -0.04 7.15 7.03 2q4sA12 TYR 40 HE2 0.14 -0.06 -0.16 -0.04 6.85 6.73 2q4sA12 GLU 41 H -0.07 0.15 0.12 -0.55 8.60 8.25 2q4sA12 GLU 41 HA -0.17 0.13 0.59 -0.75 4.29 4.08 2q4sA12 GLU 41 HB2 -0.07 -0.07 0.13 -0.04 2.09 2.04 2q4sA12 GLU 41 HB3 -0.07 -0.01 0.05 -0.04 1.99 1.91 2q4sA12 GLU 41 HG2 -0.01 0.16 0.10 -0.04 2.34 2.55 2q4sA12 GLU 41 HG3 -0.01 -0.08 0.05 -0.04 2.34 2.26 2q4sA12 SER 42 H -0.22 0.20 0.15 -0.55 8.46 8.05 2q4sA12 SER 42 HA -0.36 -0.06 0.26 -0.75 4.49 3.57 2q4sA12 SER 42 HB2 0.01 0.09 0.19 -0.04 3.95 4.19 2q4sA12 SER 42 HB3 0.10 -0.00 0.16 -0.04 3.93 4.15 2q4sA12 ASN 43 H 0.38 0.10 0.10 -0.55 8.53 8.57 2q4sA12 ASN 43 HA 0.02 0.26 0.89 -0.75 4.76 5.18 2q4sA12 ASN 43 HB2 0.10 0.24 0.02 -0.04 2.88 3.20 2q4sA12 ASN 43 HB3 0.21 -0.16 0.23 -0.04 2.79 3.04 2q4sA12 ASN 43 HD21 0.02 -0.00 0.04 -0.04 7.03 7.05 2q4sA12 ASN 43 HD22 0.07 0.10 0.07 -0.04 7.74 7.94 2q4sA12 PRO 44 HA -2.10 0.07 0.34 -0.51 4.44 2.24 2q4sA12 PRO 44 HB2 -0.35 0.02 0.02 -0.04 2.28 1.93 2q4sA12 PRO 44 HB3 -0.64 0.07 0.06 -0.04 2.02 1.47 2q4sA12 PRO 44 HG2 -0.10 0.06 0.07 -0.04 2.03 2.02 2q4sA12 PRO 44 HG3 -0.04 0.11 0.05 -0.04 2.03 2.11 2q4sA12 PRO 44 HD2 -0.11 0.06 0.17 -0.04 3.68 3.77 2q4sA12 PRO 44 HD3 -0.01 0.33 0.13 -0.04 3.65 4.06 2q4sA12 ALA 45 H -0.23 0.16 -0.17 -0.55 8.40 7.61 2q4sA12 ALA 45 HA -0.20 0.09 0.41 -0.75 4.34 3.89 2q4sA12 ALA 45 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 2q4sA12 GLU 46 H -0.12 0.30 -0.27 -0.55 8.60 7.96 2q4sA12 GLU 46 HA 0.05 0.10 0.51 -0.75 4.29 4.20 2q4sA12 GLU 46 HB2 0.27 0.16 0.14 -0.04 2.09 2.62 2q4sA12 GLU 46 HB3 0.19 -0.13 0.14 -0.04 1.99 2.15 2q4sA12 GLU 46 HG2 0.08 0.03 0.06 -0.04 2.34 2.46 2q4sA12 GLU 46 HG3 0.06 -0.03 0.07 -0.04 2.34 2.39 2q4sA12 TRP 47 H -0.34 0.33 -0.20 -0.55 7.97 7.21 2q4sA12 TRP 47 HA 0.31 0.20 0.90 -0.75 4.62 5.27 2q4sA12 TRP 47 HB2 0.27 0.01 0.03 -0.04 3.23 3.50 2q4sA12 TRP 47 HB3 0.25 -0.01 -0.11 -0.04 3.23 3.32 2q4sA12 TRP 47 HD1 0.27 -0.09 -0.11 -0.04 7.22 7.25 2q4sA12 TRP 47 HE1 0.09 -0.06 -0.28 -0.04 10.20 9.91 2q4sA12 TRP 47 HE3 0.17 -0.05 -0.41 -0.04 7.59 7.26 2q4sA12 TRP 47 HZ2 0.08 0.16 -0.17 -0.04 7.44 7.47 2q4sA12 TRP 47 HZ3 0.19 0.02 -0.15 -0.04 7.13 7.16 2q4sA12 TRP 47 HH2 0.13 0.00 -0.14 -0.04 7.19 7.14 2q4sA12 ALA 48 H -0.18 0.35 -0.03 -0.55 8.40 7.99 2q4sA12 ALA 48 HA 0.10 0.03 0.32 -0.75 4.34 4.04 2q4sA12 ALA 48 HB3 -0.11 0.02 0.06 -0.04 1.41 1.33 2q4sA12 LEU 49 H -0.07 0.11 -0.37 -0.55 8.37 7.50 2q4sA12 LEU 49 HA -0.07 0.06 0.28 -0.75 4.35 3.86 2q4sA12 LEU 49 HB2 -0.20 -0.02 0.03 -0.04 1.64 1.42 2q4sA12 LEU 49 HB3 -0.63 -0.02 -0.07 -0.04 1.64 0.87 2q4sA12 LEU 49 HG -0.38 -0.04 -0.25 -0.04 1.64 0.92 2q4sA12 LEU 49 HD13 -0.08 0.02 0.06 -0.04 0.93 0.89 2q4sA12 LEU 49 HD23 -0.29 0.02 -0.08 -0.04 0.89 0.50 2q4sA12 TYR 50 H 0.05 0.32 -0.41 -0.55 8.29 7.69 2q4sA12 TYR 50 HA 0.09 0.06 0.51 -0.75 4.56 4.47 2q4sA12 TYR 50 HB2 0.18 0.06 -0.05 -0.04 3.06 3.21 2q4sA12 TYR 50 HB3 0.07 0.05 -0.03 -0.04 2.98 3.02 2q4sA12 TYR 50 HD2 0.14 -0.03 -0.06 -0.04 7.15 7.16 2q4sA12 TYR 50 HE2 0.13 -0.01 -0.03 -0.04 6.85 6.89 2q4sA12 ALA 51 H 0.31 0.39 -0.33 -0.55 8.40 8.23 2q4sA12 ALA 51 HA 0.13 0.05 0.35 -0.75 4.34 4.11 2q4sA12 ALA 51 HB3 0.59 -0.01 0.02 -0.04 1.41 1.97 2q4sA12 LYS 52 H 0.04 0.44 0.01 -0.55 8.42 8.35 2q4sA12 LYS 52 HA 0.19 0.11 0.72 -0.75 4.32 4.59 2q4sA12 LYS 52 HB2 0.24 -0.03 0.04 -0.04 1.87 2.08 2q4sA12 LYS 52 HB3 0.25 -0.01 -0.07 -0.04 1.79 1.91 2q4sA12 LYS 52 HG2 0.12 0.04 -0.23 -0.04 1.46 1.35 2q4sA12 LYS 52 HG3 0.14 0.04 -0.47 -0.04 1.46 1.13 2q4sA12 LYS 52 HD2 0.14 -0.06 -0.23 -0.04 1.69 1.50 2q4sA12 LYS 52 HD3 0.08 -0.06 -0.18 -0.04 1.68 1.48 2q4sA12 LYS 52 HE2 0.08 0.02 -0.16 -0.04 2.99 2.90 2q4sA12 LYS 52 HE3 0.05 -0.20 -0.69 -0.04 2.99 2.10 2q4sA12 PHE 53 H 0.41 0.16 -0.01 -0.55 8.34 8.35 2q4sA12 PHE 53 HA -0.05 0.13 0.59 -0.75 4.62 4.54 2q4sA12 PHE 53 HB2 0.04 -0.01 -0.03 -0.04 3.15 3.10 2q4sA12 PHE 53 HB3 0.02 0.05 -0.15 -0.04 3.06 2.95 2q4sA12 PHE 53 HD2 0.06 0.05 -0.26 -0.04 7.28 7.09 2q4sA12 PHE 53 HE2 0.14 0.06 -0.33 -0.04 7.38 7.21 2q4sA12 PHE 53 HZ 0.15 0.04 -0.35 -0.04 7.32 7.11 2q4sA12 ASP 54 H 0.06 0.29 0.19 -0.55 8.40 8.40 2q4sA12 ASP 54 HA 0.05 0.15 0.82 -0.75 4.63 4.91 2q4sA12 ASP 54 HB2 -0.20 0.07 -0.04 -0.04 2.71 2.50 2q4sA12 ASP 54 HB3 -0.10 0.19 0.07 -0.04 2.70 2.83 2q4sA12 GLN 55 H -0.09 0.14 0.12 -0.55 8.47 8.09 2q4sA12 GLN 55 HA -0.01 0.11 0.40 -0.75 4.36 4.10 2q4sA12 GLN 55 HB2 -0.23 -0.00 0.09 -0.04 2.15 1.97 2q4sA12 GLN 55 HB3 -0.89 -0.03 0.08 -0.04 2.02 1.15 2q4sA12 GLN 55 HG2 -0.60 0.04 -0.19 -0.04 2.40 1.61 2q4sA12 GLN 55 HG3 -0.17 0.01 0.07 -0.04 2.39 2.26 2q4sA12 GLN 55 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.89 2q4sA12 GLN 55 HE22 -0.08 0.03 -0.02 -0.04 7.69 7.57 2q4sA12 TYR 56 H -0.13 -0.02 -0.16 -0.55 8.29 7.42 2q4sA12 TYR 56 HA -0.04 0.23 0.69 -0.75 4.56 4.68 2q4sA12 TYR 56 HB2 -0.09 -0.02 0.05 -0.04 3.06 2.96 2q4sA12 TYR 56 HB3 -0.08 0.03 0.01 -0.04 2.98 2.90 2q4sA12 TYR 56 HD2 -0.01 0.04 -0.00 -0.04 7.15 7.14 2q4sA12 TYR 56 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 2q4sA12 ARG 57 H -0.21 0.11 -0.01 -0.55 8.46 7.80 2q4sA12 ARG 57 HA -0.71 0.16 0.69 -0.75 4.34 3.73 2q4sA12 ARG 57 HB2 -0.31 -0.04 0.17 -0.04 1.90 1.68 2q4sA12 ARG 57 HB3 -0.19 0.05 -0.08 -0.04 1.80 1.54 2q4sA12 ARG 57 HG2 -0.14 -0.13 -0.09 -0.04 1.67 1.27 2q4sA12 ARG 57 HG3 -0.27 0.09 -0.25 -0.04 1.67 1.20 2q4sA12 ARG 57 HD2 -0.23 -0.04 -0.02 -0.04 3.22 2.89 2q4sA12 ARG 57 HD3 -0.22 -0.03 -0.04 -0.04 3.22 2.89 2q4sA12 TYR 58 H -0.09 0.10 0.13 -0.55 8.29 7.88 2q4sA12 TYR 58 HA -0.11 0.21 0.70 -0.75 4.56 4.61 2q4sA12 TYR 58 HB2 -1.16 0.06 -0.08 -0.04 3.06 1.83 2q4sA12 TYR 58 HB3 -0.33 -0.10 -0.00 -0.04 2.98 2.50 2q4sA12 TYR 58 HD2 -0.39 0.03 -0.24 -0.04 7.15 6.51 2q4sA12 TYR 58 HE2 -0.16 0.07 -0.15 -0.04 6.85 6.58 2q4sA12 THR 59 H -0.34 0.38 0.40 -0.55 8.28 8.16 2q4sA12 THR 59 HA -0.33 0.21 1.00 -0.75 4.39 4.52 2q4sA12 THR 59 HB -0.43 -0.03 0.09 -0.04 4.32 3.90 2q4sA12 THR 59 HG23 -0.69 0.02 -0.08 -0.04 1.22 0.43 2q4sA12 ARG 60 H -0.09 0.17 0.25 -0.55 8.46 8.23 2q4sA12 ARG 60 HA -0.08 0.20 0.89 -0.75 4.34 4.59 2q4sA12 ARG 60 HB2 -0.08 0.12 0.31 -0.04 1.90 2.21 2q4sA12 ARG 60 HB3 0.00 0.01 -0.01 -0.04 1.80 1.77 2q4sA12 ARG 60 HG2 -0.07 -0.04 -0.13 -0.04 1.67 1.39 2q4sA12 ARG 60 HG3 -0.16 -0.09 -0.18 -0.04 1.67 1.19 2q4sA12 ARG 60 HD2 -0.12 -0.09 -0.09 -0.04 3.22 2.88 2q4sA12 ARG 60 HD3 -0.25 0.37 0.06 -0.04 3.22 3.35 2q4sA12 ASN 61 H 0.01 0.72 0.27 -0.55 8.53 8.98 2q4sA12 ASN 61 HA 0.06 0.01 1.02 -0.75 4.76 5.09 2q4sA12 ASN 61 HB2 0.03 0.15 0.24 -0.04 2.88 3.26 2q4sA12 ASN 61 HB3 0.10 -0.11 0.03 -0.04 2.79 2.77 2q4sA12 ASN 61 HD21 -0.15 -0.04 -0.10 -0.04 7.03 6.70 2q4sA12 ASN 61 HD22 -0.09 0.24 -0.07 -0.04 7.74 7.78 2q4sA12 LEU 62 H -0.33 0.59 0.36 -0.55 8.37 8.44 2q4sA12 LEU 62 HA -0.32 0.19 0.67 -0.75 4.35 4.14 2q4sA12 LEU 62 HB2 -1.64 0.06 0.15 -0.04 1.64 0.17 2q4sA12 LEU 62 HB3 -0.91 -0.13 0.29 -0.04 1.64 0.85 2q4sA12 LEU 62 HG -0.59 -0.12 -0.31 -0.04 1.64 0.58 2q4sA12 LEU 62 HD13 -0.29 0.10 -0.03 -0.04 0.93 0.68 2q4sA12 LEU 62 HD23 -0.66 -0.01 -0.05 -0.04 0.89 0.13 2q4sA12 VAL 63 H -0.22 0.51 0.39 -0.55 8.24 8.38 2q4sA12 VAL 63 HA -0.43 0.10 0.84 -0.75 4.13 3.89 2q4sA12 VAL 63 HB -0.20 -0.04 0.02 -0.04 2.12 1.86 2q4sA12 VAL 63 HG13 -0.39 -0.03 -0.11 -0.04 0.97 0.40 2q4sA12 VAL 63 HG23 -0.64 0.08 -0.25 -0.04 0.95 0.10 2q4sA12 ASP 64 H -0.04 0.47 0.21 -0.55 8.40 8.49 2q4sA12 ASP 64 HA 0.31 0.09 0.64 -0.75 4.63 4.92 2q4sA12 ASP 64 HB2 0.13 0.14 -0.26 -0.04 2.71 2.68 2q4sA12 ASP 64 HB3 0.23 -0.03 0.05 -0.04 2.70 2.91 2q4sA12 GLN 65 H 0.17 0.16 0.16 -0.55 8.47 8.41 2q4sA12 GLN 65 HA -0.02 0.28 0.94 -0.75 4.36 4.81 2q4sA12 GLN 65 HB2 0.06 -0.05 0.12 -0.04 2.15 2.25 2q4sA12 GLN 65 HB3 -0.01 0.03 0.20 -0.04 2.02 2.20 2q4sA12 GLN 65 HG2 -0.01 0.08 0.00 -0.04 2.40 2.44 2q4sA12 GLN 65 HG3 0.23 -0.07 -0.05 -0.04 2.39 2.46 2q4sA12 GLN 65 HE21 0.06 0.02 -0.01 -0.04 6.97 6.99 2q4sA12 GLN 65 HE22 0.01 0.03 -0.01 -0.04 7.69 7.67 2q4sA12 GLY 66 H -0.17 -0.00 -0.25 -0.55 8.43 7.46 2q4sA12 GLY 66 HA2 -1.16 0.04 0.26 -0.51 4.01 2.64 2q4sA12 GLY 66 HA3 -1.96 0.10 0.28 -0.51 4.01 1.92 2q4sA12 ASN 67 H -0.06 -0.01 -0.20 -0.55 8.53 7.71 2q4sA12 ASN 67 HA -0.03 -0.01 0.29 -0.75 4.76 4.25 2q4sA12 ASN 67 HB2 -0.05 0.06 -0.35 -0.04 2.88 2.50 2q4sA12 ASN 67 HB3 -0.02 0.07 0.25 -0.04 2.79 3.05 2q4sA12 ASN 67 HD21 0.02 -0.03 0.02 -0.04 7.03 7.01 2q4sA12 ASN 67 HD22 0.02 0.05 0.06 -0.04 7.74 7.83 2q4sA12 GLY 68 H -0.16 0.44 -0.35 -0.55 8.43 7.82 2q4sA12 GLY 68 HA2 -0.06 -0.04 0.33 -0.51 4.01 3.73 2q4sA12 GLY 68 HA3 -0.05 0.08 0.56 -0.51 4.01 4.09 2q4sA12 LYS 69 H -0.29 0.74 -0.10 -0.55 8.42 8.22 2q4sA12 LYS 69 HA -0.00 0.11 0.74 -0.75 4.32 4.42 2q4sA12 LYS 69 HB2 -0.25 -0.03 0.11 -0.04 1.87 1.66 2q4sA12 LYS 69 HB3 0.15 -0.07 0.09 -0.04 1.79 1.92 2q4sA12 LYS 69 HG2 -0.05 -0.02 0.01 -0.04 1.46 1.36 2q4sA12 LYS 69 HG3 0.07 0.38 0.13 -0.04 1.46 2.00 2q4sA12 LYS 69 HD2 0.13 0.04 0.08 -0.04 1.69 1.90 2q4sA12 LYS 69 HD3 0.05 -0.07 0.02 -0.04 1.68 1.63 2q4sA12 LYS 69 HE2 0.05 -0.12 -0.02 -0.04 2.99 2.85 2q4sA12 LYS 69 HE3 0.02 -0.08 -0.01 -0.04 2.99 2.88 2q4sA12 PHE 70 H -0.50 0.24 -0.04 -0.55 8.34 7.50 2q4sA12 PHE 70 HA -0.06 0.25 0.55 -0.75 4.62 4.61 2q4sA12 PHE 70 HB2 -0.26 -0.05 -0.15 -0.04 3.15 2.65 2q4sA12 PHE 70 HB3 -0.57 0.14 -0.31 -0.04 3.06 2.28 2q4sA12 PHE 70 HD2 -0.73 0.04 -0.52 -0.04 7.28 6.03 2q4sA12 PHE 70 HE2 -0.19 0.02 -0.22 -0.04 7.38 6.94 2q4sA12 PHE 70 HZ -0.20 -0.01 -0.13 -0.04 7.32 6.93 2q4sA12 ASN 71 H 0.22 0.46 0.17 -0.55 8.53 8.84 2q4sA12 ASN 71 HA 0.11 0.18 1.02 -0.75 4.76 5.32 2q4sA12 ASN 71 HB2 0.15 -0.01 0.24 -0.04 2.88 3.21 2q4sA12 ASN 71 HB3 0.19 0.04 0.07 -0.04 2.79 3.05 2q4sA12 ASN 71 HD21 0.10 -0.01 -0.08 -0.04 7.03 7.01 2q4sA12 ASN 71 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 2q4sA12 LEU 72 H 0.29 0.50 0.14 -0.55 8.37 8.75 2q4sA12 LEU 72 HA -0.03 0.32 0.69 -0.75 4.35 4.57 2q4sA12 LEU 72 HB2 0.04 -0.01 0.03 -0.04 1.64 1.65 2q4sA12 LEU 72 HB3 0.10 -0.12 0.17 -0.04 1.64 1.75 2q4sA12 LEU 72 HG -0.07 0.04 0.07 -0.04 1.64 1.63 2q4sA12 LEU 72 HD13 -0.19 0.07 -0.13 -0.04 0.93 0.64 2q4sA12 LEU 72 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 2q4sA12 ILE 74 HA -0.01 0.01 0.49 -0.75 4.18 3.92 2q4sA12 ILE 74 HB 0.01 0.02 0.04 -0.04 1.89 1.92 2q4sA12 ILE 74 HG12 -0.10 -0.02 -0.01 -0.04 1.49 1.32 2q4sA12 ILE 74 HG13 -0.12 -0.05 0.01 -0.04 1.21 1.01 2q4sA12 ILE 74 HG23 -0.06 -0.01 -0.28 -0.04 0.93 0.53 2q4sA12 ILE 74 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.78 2q4sA12 LEU 75 H 0.01 0.57 0.35 -0.55 8.37 8.75 2q4sA12 LEU 75 HA -0.27 0.50 1.15 -0.75 4.35 4.97 2q4sA12 LEU 75 HB2 -0.11 -0.08 0.08 -0.04 1.64 1.49 2q4sA12 LEU 75 HB3 -0.85 -0.06 -0.09 -0.04 1.64 0.60 2q4sA12 LEU 75 HG -0.29 0.14 -0.06 -0.04 1.64 1.40 2q4sA12 LEU 75 HD13 -0.27 0.01 -0.26 -0.04 0.93 0.37 2q4sA12 LEU 75 HD23 -0.58 -0.02 -0.14 -0.04 0.89 0.11 2q4sA12 CYS 76 H -0.48 0.44 0.28 -0.55 8.50 8.20 2q4sA12 CYS 76 HA -0.33 0.23 0.99 -0.75 4.58 4.72 2q4sA12 CYS 76 HB2 -0.80 0.02 0.05 -0.04 2.97 2.21 2q4sA12 CYS 76 HB3 -2.77 -0.02 -0.16 -0.04 2.97 -0.02 2q4sA12 TRP 77 H 0.37 1.02 0.22 -0.55 7.97 9.04 2q4sA12 TRP 77 HA 0.21 0.06 0.79 -0.75 4.62 4.93 2q4sA12 TRP 77 HB2 0.05 -0.13 0.17 -0.04 3.23 3.28 2q4sA12 TRP 77 HB3 0.06 0.08 -0.00 -0.04 3.23 3.32 2q4sA12 TRP 77 HD1 -0.01 0.07 -0.55 -0.04 7.22 6.70 2q4sA12 TRP 77 HE1 0.02 -0.01 -0.23 -0.04 10.20 9.94 2q4sA12 TRP 77 HE3 -0.02 0.06 -0.25 -0.04 7.59 7.33 2q4sA12 TRP 77 HZ2 -0.06 0.01 -0.19 -0.04 7.44 7.15 2q4sA12 TRP 77 HZ3 -0.50 -0.03 -0.21 -0.04 7.13 6.35 2q4sA12 TRP 77 HH2 -0.46 -0.02 -0.15 -0.04 7.19 6.52 2q4sA12 GLY 78 H 0.03 0.18 0.00 -0.55 8.43 8.10 2q4sA12 GLY 78 HA2 -0.00 0.03 0.46 -0.51 4.01 3.98 2q4sA12 GLY 78 HA3 -0.57 0.17 0.25 -0.51 4.01 3.34 2q4sA12 GLU 79 H -0.15 0.10 0.01 -0.55 8.60 8.02 2q4sA12 GLU 79 HA -0.06 0.03 0.37 -0.75 4.29 3.88 2q4sA12 GLU 79 HB2 -0.04 -0.02 0.03 -0.04 2.09 2.02 2q4sA12 GLU 79 HB3 -0.04 0.13 -0.11 -0.04 1.99 1.93 2q4sA12 GLU 79 HG2 -0.01 -0.06 -0.84 -0.04 2.34 1.39 2q4sA12 GLU 79 HG3 -0.03 -0.04 -0.64 -0.04 2.34 1.60 2q4sA12 GLY 80 H -0.03 0.20 0.11 -0.55 8.43 8.16 2q4sA12 GLY 80 HA2 -0.01 0.03 0.47 -0.51 4.01 3.99 2q4sA12 GLY 80 HA3 0.02 0.00 0.53 -0.51 4.01 4.05 2q4sA12 HIS 81 H 0.17 0.28 -0.26 -0.55 8.41 8.06 2q4sA12 HIS 81 HA 0.17 0.14 0.48 -0.75 4.63 4.67 2q4sA12 HIS 81 HB2 0.40 -0.05 -0.01 -0.04 3.26 3.57 2q4sA12 HIS 81 HB3 0.33 -0.12 0.02 -0.04 3.20 3.39 2q4sA12 HIS 81 HD2 0.10 0.10 -0.43 -0.04 6.97 6.69 2q4sA12 HIS 81 HE1 0.08 0.37 -0.11 -0.04 7.75 8.05 2q4sA12 GLY 82 H 0.32 0.27 0.27 -0.55 8.43 8.75 2q4sA12 GLY 82 HA2 0.33 0.05 0.82 -0.51 4.01 4.70 2q4sA12 GLY 82 HA3 0.20 0.06 0.28 -0.51 4.01 4.03 2q4sA12 SER 83 H 0.22 0.38 0.23 -0.55 8.46 8.74 2q4sA12 SER 83 HA 0.41 0.18 0.73 -0.75 4.49 5.06 2q4sA12 SER 83 HB2 0.17 0.01 0.14 -0.04 3.95 4.23 2q4sA12 SER 83 HB3 0.24 0.02 0.08 -0.04 3.93 4.23 2q4sA12 SER 84 H 0.14 0.18 0.13 -0.55 8.46 8.37 2q4sA12 SER 84 HA 0.12 0.15 0.91 -0.75 4.49 4.91 2q4sA12 SER 84 HB2 0.09 0.01 0.08 -0.04 3.95 4.09 2q4sA12 SER 84 HB3 0.07 0.01 0.02 -0.04 3.93 3.99 2q4sA12 ILE 85 H 0.05 0.12 0.12 -0.55 8.25 8.00 2q4sA12 ILE 85 HA 0.04 0.20 0.25 -0.75 4.18 3.92 2q4sA12 ILE 85 HB -0.10 0.06 0.21 -0.04 1.89 2.02 2q4sA12 ILE 85 HG12 -0.38 0.01 -0.04 -0.04 1.49 1.05 2q4sA12 ILE 85 HG13 -0.15 -0.07 0.15 -0.04 1.21 1.10 2q4sA12 ILE 85 HG23 -0.45 0.00 -0.16 -0.04 0.93 0.28 2q4sA12 ILE 85 HD13 -0.89 0.00 0.00 -0.04 0.88 -0.04 2q4sA12 HIS 86 H -0.07 0.36 0.42 -0.55 8.41 8.57 2q4sA12 HIS 86 HA 0.31 0.24 1.20 -0.75 4.63 5.62 2q4sA12 HIS 86 HB2 -0.00 -0.09 0.32 -0.04 3.26 3.45 2q4sA12 HIS 86 HB3 0.08 0.04 0.16 -0.04 3.20 3.44 2q4sA12 HIS 86 HD2 -0.27 0.23 -0.02 -0.04 6.97 6.86 2q4sA12 HIS 86 HE1 0.14 -0.19 -0.08 -0.04 7.75 7.57 2q4sA12 ASP 87 H 0.11 0.21 0.32 -0.55 8.40 8.49 2q4sA12 ASP 87 HA -0.25 0.21 0.85 -0.75 4.63 4.69 2q4sA12 ASP 87 HB2 0.19 -0.17 0.21 -0.04 2.71 2.89 2q4sA12 ASP 87 HB3 -0.05 0.12 0.03 -0.04 2.70 2.77 2q4sA12 HIS 88 H 0.00 0.07 0.09 -0.55 8.41 8.02 2q4sA12 HIS 88 HA -0.31 0.29 0.87 -0.75 4.63 4.73 2q4sA12 HIS 88 HB2 -0.08 -0.05 0.02 -0.04 3.26 3.11 2q4sA12 HIS 88 HB3 -0.02 0.09 0.05 -0.04 3.20 3.27 2q4sA12 HIS 88 HD2 0.31 0.02 -0.13 -0.04 6.97 7.13 2q4sA12 HIS 88 HE1 -0.89 -0.01 -0.21 -0.04 7.75 6.60 2q4sA12 THR 89 H -0.30 0.03 0.01 -0.55 8.28 7.47 2q4sA12 THR 89 HA -0.26 0.00 0.34 -0.75 4.39 3.72 2q4sA12 THR 89 HB -1.15 0.12 -0.23 -0.04 4.32 3.02 2q4sA12 THR 89 HG23 -0.11 0.00 0.10 -0.04 1.22 1.17 2q4sA12 ASP 90 H -0.07 -0.09 -0.09 -0.55 8.40 7.60 2q4sA12 ASP 90 HA 0.01 -0.11 0.32 -0.75 4.63 4.09 2q4sA12 ASP 90 HB2 -0.04 0.21 -0.21 -0.04 2.71 2.63 2q4sA12 ASP 90 HB3 0.00 0.02 0.25 -0.04 2.70 2.93 2q4sA12 SER 91 H -0.05 0.26 -0.15 -0.55 8.46 7.98 2q4sA12 SER 91 HA 0.14 0.25 0.94 -0.75 4.49 5.06 2q4sA12 SER 91 HB2 0.04 0.13 -0.08 -0.04 3.95 4.00 2q4sA12 SER 91 HB3 0.49 -0.09 -0.26 -0.04 3.93 4.02 2q4sA12 HIS 92 H 0.29 0.88 0.34 -0.55 8.41 9.37 2q4sA12 HIS 92 HA 0.03 0.02 0.73 -0.75 4.63 4.66 2q4sA12 HIS 92 HB2 0.43 0.06 0.25 -0.04 3.26 3.95 2q4sA12 HIS 92 HB3 0.35 -0.06 0.01 -0.04 3.20 3.46 2q4sA12 HIS 92 HD2 0.15 -0.06 -0.18 -0.04 6.97 6.85 2q4sA12 HIS 92 HE1 0.11 -0.03 0.05 -0.04 7.75 7.84 2q4sA12 CYS 93 H -0.35 0.60 0.39 -0.55 8.50 8.59 2q4sA12 CYS 93 HA 0.18 0.31 1.04 -0.75 4.58 5.35 2q4sA12 CYS 93 HB2 0.58 0.01 -0.04 -0.04 2.97 3.47 2q4sA12 CYS 93 HB3 -0.30 -0.05 0.08 -0.04 2.97 2.65 2q4sA12 PHE 94 H -0.00 0.63 0.38 -0.55 8.34 8.80 2q4sA12 PHE 94 HA 0.04 0.27 1.01 -0.75 4.62 5.19 2q4sA12 PHE 94 HB2 -0.09 -0.10 0.10 -0.04 3.15 3.02 2q4sA12 PHE 94 HB3 -0.02 0.03 -0.01 -0.04 3.06 3.02 2q4sA12 PHE 94 HD2 0.06 0.14 -0.14 -0.04 7.28 7.30 2q4sA12 PHE 94 HE2 0.13 0.07 -0.11 -0.04 7.38 7.42 2q4sA12 PHE 94 HZ 0.10 -0.08 -0.13 -0.04 7.32 7.17 2q4sA12 LEU 95 H 0.02 0.66 0.23 -0.55 8.37 8.72 2q4sA12 LEU 95 HA -0.38 0.25 0.92 -0.75 4.35 4.38 2q4sA12 LEU 95 HB2 -0.19 0.01 -0.31 -0.04 1.64 1.10 2q4sA12 LEU 95 HB3 -0.11 -0.09 0.00 -0.04 1.64 1.40 2q4sA12 LEU 95 HG -0.77 0.03 -0.18 -0.04 1.64 0.67 2q4sA12 LEU 95 HD13 -0.02 -0.02 -0.20 -0.04 0.93 0.66 2q4sA12 LEU 95 HD23 -0.14 0.01 -0.40 -0.04 0.89 0.31 2q4sA12 LYS 96 H -0.11 0.97 0.34 -0.55 8.42 9.06 2q4sA12 LYS 96 HA -0.03 0.33 1.16 -0.75 4.32 5.03 2q4sA12 LYS 96 HB2 0.00 -0.06 -0.11 -0.04 1.87 1.66 2q4sA12 LYS 96 HB3 -0.01 -0.13 0.07 -0.04 1.79 1.68 2q4sA12 LYS 96 HG2 -0.01 0.07 -0.34 -0.04 1.46 1.13 2q4sA12 LYS 96 HG3 0.01 0.08 -0.33 -0.04 1.46 1.19 2q4sA12 LYS 96 HD2 0.08 0.16 -0.11 -0.04 1.69 1.78 2q4sA12 LYS 96 HD3 0.08 -0.22 -0.14 -0.04 1.68 1.36 2q4sA12 LYS 96 HE2 0.02 -0.08 -0.02 -0.04 2.99 2.87 2q4sA12 LYS 96 HE3 -0.02 -0.10 -0.01 -0.04 2.99 2.81 2q4sA12 LEU 97 H -0.04 0.71 0.18 -0.55 8.37 8.68 2q4sA12 LEU 97 HA -0.05 0.04 0.64 -0.75 4.35 4.23 2q4sA12 LEU 97 HB2 -0.04 0.23 0.00 -0.04 1.64 1.79 2q4sA12 LEU 97 HB3 -0.03 -0.09 -0.27 -0.04 1.64 1.21 2q4sA12 LEU 97 HG -0.07 0.07 -0.37 -0.04 1.64 1.23 2q4sA12 LEU 97 HD13 -0.07 0.03 -0.31 -0.04 0.93 0.53 2q4sA12 LEU 97 HD23 -0.10 -0.01 -0.24 -0.04 0.89 0.50 2q4sA12 LEU 98 H -0.10 0.53 0.45 -0.55 8.37 8.70 2q4sA12 LEU 98 HA -0.05 0.15 0.87 -0.75 4.35 4.56 2q4sA12 LEU 98 HB2 -0.65 0.06 -0.15 -0.04 1.64 0.87 2q4sA12 LEU 98 HB3 -0.84 -0.07 -0.08 -0.04 1.64 0.61 2q4sA12 LEU 98 HG -0.23 0.03 -0.20 -0.04 1.64 1.20 2q4sA12 LEU 98 HD13 -0.91 -0.01 -0.19 -0.04 0.93 -0.22 2q4sA12 LEU 98 HD23 0.01 0.00 -0.08 -0.04 0.89 0.79 2q4sA12 GLN 99 H -0.02 0.44 0.28 -0.55 8.47 8.63 2q4sA12 GLN 99 HA 0.15 0.09 0.66 -0.75 4.36 4.51 2q4sA12 GLN 99 HB2 0.48 0.07 -0.17 -0.04 2.15 2.50 2q4sA12 GLN 99 HB3 0.21 -0.07 -0.01 -0.04 2.02 2.10 2q4sA12 GLN 99 HG2 0.17 0.08 -0.17 -0.04 2.40 2.43 2q4sA12 GLN 99 HG3 0.21 -0.04 0.07 -0.04 2.39 2.59 2q4sA12 GLN 99 HE21 0.16 -0.05 -0.14 -0.04 6.97 6.90 2q4sA12 GLN 99 HE22 0.17 0.39 -0.09 -0.04 7.69 8.12 2q4sA12 GLY 100 H 0.08 0.09 0.14 -0.55 8.43 8.20 2q4sA12 GLY 100 HA2 0.03 0.00 0.36 -0.51 4.01 3.89 2q4sA12 GLY 100 HA3 0.05 0.16 0.50 -0.51 4.01 4.20 2q4sA12 ASN 101 H -0.03 0.25 0.24 -0.55 8.53 8.44 2q4sA12 ASN 101 HA -0.06 0.27 0.95 -0.75 4.76 5.16 2q4sA12 ASN 101 HB2 -0.04 -0.09 0.03 -0.04 2.88 2.74 2q4sA12 ASN 101 HB3 -0.06 0.05 -0.02 -0.04 2.79 2.72 2q4sA12 ASN 101 HD21 -0.01 0.02 -0.09 -0.04 7.03 6.91 2q4sA12 ASN 101 HD22 -0.01 -0.04 -0.08 -0.04 7.74 7.57 2q4sA12 LEU 102 H -0.13 0.59 0.30 -0.55 8.37 8.58 2q4sA12 LEU 102 HA -0.27 0.30 0.98 -0.75 4.35 4.61 2q4sA12 LEU 102 HB2 -0.27 -0.03 -0.00 -0.04 1.64 1.30 2q4sA12 LEU 102 HB3 -0.45 -0.01 -0.07 -0.04 1.64 1.06 2q4sA12 LEU 102 HG -0.37 -0.02 -0.49 -0.04 1.64 0.73 2q4sA12 LEU 102 HD13 -0.52 -0.01 -0.25 -0.04 0.93 0.11 2q4sA12 LEU 102 HD23 -1.16 0.02 -0.19 -0.04 0.89 -0.48 2q4sA12 LYS 103 H -0.19 0.49 0.37 -0.55 8.42 8.54 2q4sA12 LYS 103 HA -0.10 0.19 1.01 -0.75 4.32 4.67 2q4sA12 LYS 103 HB2 -0.07 -0.06 0.06 -0.04 1.87 1.75 2q4sA12 LYS 103 HB3 -0.09 -0.05 0.13 -0.04 1.79 1.74 2q4sA12 LYS 103 HG2 -0.07 0.09 -0.23 -0.04 1.46 1.20 2q4sA12 LYS 103 HG3 -0.06 0.05 -0.04 -0.04 1.46 1.36 2q4sA12 LYS 103 HD2 -0.04 0.01 -0.10 -0.04 1.69 1.53 2q4sA12 LYS 103 HD3 -0.04 -0.05 -0.07 -0.04 1.68 1.48 2q4sA12 LYS 103 HE2 -0.03 -0.05 -0.10 -0.04 2.99 2.77 2q4sA12 LYS 103 HE3 -0.03 0.04 -0.16 -0.04 2.99 2.80 2q4sA12 GLU 104 H -0.09 0.76 0.47 -0.55 8.60 9.19 2q4sA12 GLU 104 HA -0.14 0.21 1.03 -0.75 4.29 4.64 2q4sA12 GLU 104 HB2 -0.09 -0.01 -0.07 -0.04 2.09 1.87 2q4sA12 GLU 104 HB3 -0.07 -0.07 0.08 -0.04 1.99 1.89 2q4sA12 GLU 104 HG2 -0.02 -0.00 -0.25 -0.04 2.34 2.02 2q4sA12 GLU 104 HG3 -0.02 -0.02 -0.11 -0.04 2.34 2.14 2q4sA12 THR 105 H -0.05 0.30 0.20 -0.55 8.28 8.19 2q4sA12 THR 105 HA -0.15 0.24 1.03 -0.75 4.39 4.75 2q4sA12 THR 105 HB 0.04 -0.04 0.15 -0.04 4.32 4.43 2q4sA12 THR 105 HG23 -0.34 0.02 -0.04 -0.04 1.22 0.82 2q4sA12 LEU 106 H -0.21 0.44 0.27 -0.55 8.37 8.32 2q4sA12 LEU 106 HA -0.09 0.29 0.75 -0.75 4.35 4.54 2q4sA12 LEU 106 HB2 -0.16 -0.10 0.16 -0.04 1.64 1.50 2q4sA12 LEU 106 HB3 -0.14 0.07 -0.01 -0.04 1.64 1.52 2q4sA12 LEU 106 HG -0.08 -0.09 -0.05 -0.04 1.64 1.38 2q4sA12 LEU 106 HD13 -0.07 0.01 -0.04 -0.04 0.93 0.79 2q4sA12 LEU 106 HD23 -0.07 0.01 -0.11 -0.04 0.89 0.68 2q4sA12 PHE 107 H -0.06 0.54 0.26 -0.55 8.34 8.53 2q4sA12 PHE 107 HA -0.11 0.19 0.91 -0.75 4.62 4.86 2q4sA12 PHE 107 HB2 -0.27 -0.12 -0.11 -0.04 3.15 2.61 2q4sA12 PHE 107 HB3 -0.22 0.20 -0.04 -0.04 3.06 2.96 2q4sA12 PHE 107 HD2 -0.09 0.11 -0.25 -0.04 7.28 7.01 2q4sA12 PHE 107 HE2 -0.03 -0.06 -0.14 -0.04 7.38 7.11 2q4sA12 PHE 107 HZ -0.02 -0.05 -0.07 -0.04 7.32 7.13 2q4sA12 ASP 108 H 0.04 0.28 0.12 -0.55 8.40 8.28 2q4sA12 ASP 108 HA -0.02 0.05 0.72 -0.75 4.63 4.63 2q4sA12 ASP 108 HB2 0.03 0.05 0.07 -0.04 2.71 2.82 2q4sA12 ASP 108 HB3 0.06 0.13 -0.10 -0.04 2.70 2.76 2q4sA12 TRP 109 H 0.23 0.07 0.09 -0.55 7.97 7.81 2q4sA12 TRP 109 HA -0.16 0.05 0.43 -0.75 4.62 4.19 2q4sA12 TRP 109 HB2 -0.03 -0.05 0.15 -0.04 3.23 3.26 2q4sA12 TRP 109 HB3 -0.01 0.10 -0.00 -0.04 3.23 3.27 2q4sA12 TRP 109 HD1 -0.05 -0.02 -0.02 -0.04 7.22 7.09 2q4sA12 TRP 109 HE1 -0.05 -0.08 -0.08 -0.04 10.20 9.94 2q4sA12 TRP 109 HE3 0.07 0.11 -0.04 -0.04 7.59 7.70 2q4sA12 TRP 109 HZ2 -0.03 -0.17 0.07 -0.04 7.44 7.27 2q4sA12 TRP 109 HZ3 0.41 0.01 -0.05 -0.04 7.13 7.46 2q4sA12 TRP 109 HH2 0.07 -0.13 0.02 -0.04 7.19 7.10 2q4sA12 PRO 110 HA 0.07 0.04 0.24 -0.51 4.44 4.28 2q4sA12 PRO 110 HB2 0.16 0.20 0.03 -0.04 2.28 2.62 2q4sA12 PRO 110 HB3 0.08 -0.01 0.08 -0.04 2.02 2.13 2q4sA12 PRO 110 HG2 0.05 0.03 0.04 -0.04 2.03 2.11 2q4sA12 PRO 110 HG3 -0.07 0.07 0.02 -0.04 2.03 2.01 2q4sA12 PRO 110 HD2 0.05 0.04 0.11 -0.04 3.68 3.83 2q4sA12 PRO 110 HD3 -0.37 0.17 0.26 -0.04 3.65 3.66 2q4sA12 ASP 111 H 0.08 0.14 0.04 -0.55 8.40 8.11 2q4sA12 ASP 111 HA 0.08 0.14 0.67 -0.75 4.63 4.77 2q4sA12 ASP 111 HB2 0.06 0.21 -0.04 -0.04 2.71 2.89 2q4sA12 ASP 111 HB3 0.05 -0.23 0.16 -0.04 2.70 2.64 2q4sA12 LYS 112 H 0.05 0.02 0.13 -0.55 8.42 8.07 2q4sA12 LYS 112 HA 0.07 0.16 0.58 -0.75 4.32 4.37 2q4sA12 LYS 112 HB2 0.04 -0.08 0.15 -0.04 1.87 1.93 2q4sA12 LYS 112 HB3 0.04 0.00 0.02 -0.04 1.79 1.81 2q4sA12 LYS 112 HG2 0.04 0.05 -0.02 -0.04 1.46 1.49 2q4sA12 LYS 112 HG3 0.04 -0.01 0.02 -0.04 1.46 1.46 2q4sA12 LYS 112 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 2q4sA12 LYS 112 HD3 0.02 -0.00 0.00 -0.04 1.68 1.66 2q4sA12 LYS 112 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2q4sA12 LYS 112 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2q4sA12 LYS 113 H 0.04 -0.07 0.05 -0.55 8.42 7.89 2q4sA12 LYS 113 HA 0.04 0.03 0.39 -0.75 4.32 4.03 2q4sA12 LYS 113 HB2 0.03 0.01 0.02 -0.04 1.87 1.89 2q4sA12 LYS 113 HB3 0.03 0.05 0.07 -0.04 1.79 1.89 2q4sA12 LYS 113 HG2 0.03 0.01 0.03 -0.04 1.46 1.49 2q4sA12 LYS 113 HG3 0.03 -0.08 0.08 -0.04 1.46 1.44 2q4sA12 LYS 113 HD2 0.02 0.03 0.03 -0.04 1.69 1.72 2q4sA12 LYS 113 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 2q4sA12 LYS 113 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 2q4sA12 LYS 113 HE3 0.02 0.04 0.01 -0.04 2.99 3.03 2q4sA12 SER 114 H 0.03 -0.00 0.16 -0.55 8.46 8.10 2q4sA12 SER 114 HA 0.05 0.26 0.51 -0.75 4.49 4.56 2q4sA12 SER 114 HB2 0.02 -0.04 0.17 -0.04 3.95 4.06 2q4sA12 SER 114 HB3 0.02 -0.06 0.14 -0.04 3.93 3.99 2q4sA12 ASN 115 H 0.04 0.35 0.25 -0.55 8.53 8.63 2q4sA12 ASN 115 HA 0.03 0.00 0.55 -0.75 4.76 4.59 2q4sA12 ASN 115 HB2 0.05 -0.02 -0.09 -0.04 2.88 2.77 2q4sA12 ASN 115 HB3 0.04 -0.01 0.01 -0.04 2.79 2.78 2q4sA12 ASN 115 HD21 0.03 -0.21 -0.18 -0.04 7.03 6.63 2q4sA12 ASN 115 HD22 0.03 -0.04 0.16 -0.04 7.74 7.85 2q4sA12 GLU 116 H 0.03 0.08 0.05 -0.55 8.60 8.22 2q4sA12 GLU 116 HA 0.02 0.23 0.34 -0.75 4.29 4.13 2q4sA12 GLU 116 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 2q4sA12 GLU 116 HB3 0.03 -0.01 0.10 -0.04 1.99 2.07 2q4sA12 GLU 116 HG2 0.03 -0.06 0.01 -0.04 2.34 2.28 2q4sA12 GLU 116 HG3 0.04 0.08 0.01 -0.04 2.34 2.42 2q4sA12 ILE 118 HA 0.17 -0.12 0.19 -0.75 4.18 3.67 2q4sA12 ILE 118 HB 0.05 -0.01 0.02 -0.04 1.89 1.90 2q4sA12 ILE 118 HG12 0.05 0.20 -0.38 -0.04 1.49 1.32 2q4sA12 ILE 118 HG13 0.04 -0.05 -0.10 -0.04 1.21 1.05 2q4sA12 ILE 118 HG23 0.02 0.03 -0.08 -0.04 0.93 0.86 2q4sA12 ILE 118 HD13 0.06 -0.04 -0.21 -0.04 0.88 0.66 2q4sA12 LYS 119 H 0.06 0.02 0.08 -0.55 8.42 8.03 2q4sA12 LYS 119 HA -0.71 0.21 0.63 -0.75 4.32 3.69 2q4sA12 LYS 119 HB2 -0.49 0.02 0.04 -0.04 1.87 1.39 2q4sA12 LYS 119 HB3 -0.32 -0.03 0.06 -0.04 1.79 1.46 2q4sA12 LYS 119 HG2 -0.06 -0.03 0.08 -0.04 1.46 1.41 2q4sA12 LYS 119 HG3 -0.13 -0.01 -0.17 -0.04 1.46 1.11 2q4sA12 LYS 119 HD2 -0.09 0.00 -0.05 -0.04 1.69 1.51 2q4sA12 LYS 119 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 2q4sA12 LYS 119 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 2q4sA12 LYS 119 HE3 -0.04 -0.01 -0.07 -0.04 2.99 2.82 2q4sA12 LYS 120 H -0.34 0.49 0.31 -0.55 8.42 8.32 2q4sA12 LYS 120 HA -0.09 0.20 0.89 -0.75 4.32 4.56 2q4sA12 LYS 120 HB2 -0.07 -0.04 0.07 -0.04 1.87 1.80 2q4sA12 LYS 120 HB3 -0.08 0.03 0.03 -0.04 1.79 1.73 2q4sA12 LYS 120 HG2 -0.17 0.08 -0.18 -0.04 1.46 1.16 2q4sA12 LYS 120 HG3 -0.12 -0.04 -0.10 -0.04 1.46 1.16 2q4sA12 LYS 120 HD2 -0.05 -0.02 -0.05 -0.04 1.69 1.53 2q4sA12 LYS 120 HD3 -0.05 -0.01 -0.09 -0.04 1.68 1.50 2q4sA12 LYS 120 HE2 -0.06 -0.01 -0.05 -0.04 2.99 2.83 2q4sA12 LYS 120 HE3 -0.03 0.04 -0.05 -0.04 2.99 2.90 2q4sA12 SER 121 H -0.22 0.27 0.20 -0.55 8.46 8.16 2q4sA12 SER 121 HA -0.09 0.11 0.46 -0.75 4.49 4.22 2q4sA12 SER 121 HB2 -0.07 -0.03 0.08 -0.04 3.95 3.89 2q4sA12 SER 121 HB3 -0.07 0.21 -0.12 -0.04 3.93 3.90 2q4sA12 GLU 122 H -0.07 0.27 0.18 -0.55 8.60 8.43 2q4sA12 GLU 122 HA -0.09 0.14 0.81 -0.75 4.29 4.39 2q4sA12 GLU 122 HB2 -0.07 0.14 0.17 -0.04 2.09 2.28 2q4sA12 GLU 122 HB3 -0.11 -0.01 0.01 -0.04 1.99 1.85 2q4sA12 GLU 122 HG2 -0.07 -0.07 -0.01 -0.04 2.34 2.16 2q4sA12 GLU 122 HG3 -0.05 -0.02 -0.03 -0.04 2.34 2.20 2q4sA12 ARG 123 H -0.07 0.32 0.30 -0.55 8.46 8.46 2q4sA12 ARG 123 HA -0.05 0.21 0.94 -0.75 4.34 4.69 2q4sA12 ARG 123 HB2 -0.04 0.03 0.07 -0.04 1.90 1.92 2q4sA12 ARG 123 HB3 -0.05 0.03 -0.11 -0.04 1.80 1.64 2q4sA12 ARG 123 HG2 -0.06 -0.06 -0.01 -0.04 1.67 1.51 2q4sA12 ARG 123 HG3 -0.05 -0.01 -0.30 -0.04 1.67 1.26 2q4sA12 ARG 123 HD2 -0.03 0.04 -0.10 -0.04 3.22 3.08 2q4sA12 ARG 123 HD3 -0.04 0.02 -0.09 -0.04 3.22 3.07 2q4sA12 THR 124 H -0.04 0.22 0.16 -0.55 8.28 8.07 2q4sA12 THR 124 HA -0.07 0.18 0.94 -0.75 4.39 4.69 2q4sA12 THR 124 HB -0.04 -0.01 0.14 -0.04 4.32 4.38 2q4sA12 THR 124 HG23 -0.05 0.00 -0.19 -0.04 1.22 0.94 2q4sA12 LEU 125 H -0.09 0.77 0.35 -0.55 8.37 8.86 2q4sA12 LEU 125 HA -0.05 0.06 0.66 -0.75 4.35 4.26 2q4sA12 LEU 125 HB2 -0.11 -0.03 0.13 -0.04 1.64 1.60 2q4sA12 LEU 125 HB3 -0.07 0.06 -0.03 -0.04 1.64 1.56 2q4sA12 LEU 125 HG -0.09 0.00 -0.09 -0.04 1.64 1.43 2q4sA12 LEU 125 HD13 -0.09 -0.00 -0.14 -0.04 0.93 0.65 2q4sA12 LEU 125 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.67 2q4sA12 ARG 126 H -0.03 0.14 0.16 -0.55 8.46 8.18 2q4sA12 ARG 126 HA -0.04 0.21 0.99 -0.75 4.34 4.74 2q4sA12 ARG 126 HB2 -0.02 0.06 0.05 -0.04 1.90 1.94 2q4sA12 ARG 126 HB3 -0.02 -0.04 0.12 -0.04 1.80 1.82 2q4sA12 ARG 126 HG2 -0.03 -0.01 -0.29 -0.04 1.67 1.29 2q4sA12 ARG 126 HG3 -0.03 0.09 -0.12 -0.04 1.67 1.57 2q4sA12 ARG 126 HD2 -0.02 0.02 0.00 -0.04 3.22 3.19 2q4sA12 ARG 126 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 2q4sA12 GLU 127 H -0.01 0.10 0.14 -0.55 8.60 8.28 2q4sA12 GLU 127 HA -0.01 -0.00 0.22 -0.75 4.29 3.75 2q4sA12 GLU 127 HB2 0.02 0.00 0.09 -0.04 2.09 2.17 2q4sA12 GLU 127 HB3 0.01 -0.03 0.10 -0.04 1.99 2.02 2q4sA12 GLU 127 HG2 0.02 0.04 -0.19 -0.04 2.34 2.17 2q4sA12 GLU 127 HG3 0.04 0.03 -0.19 -0.04 2.34 2.18 2q4sA12 ASN 128 H -0.01 0.48 0.20 -0.55 8.53 8.65 2q4sA12 ASN 128 HA -0.02 0.16 0.45 -0.75 4.76 4.59 2q4sA12 ASN 128 HB2 -0.01 0.14 -0.06 -0.04 2.88 2.90 2q4sA12 ASN 128 HB3 -0.02 0.09 0.19 -0.04 2.79 3.01 2q4sA12 ASN 128 HD21 -0.02 -0.03 0.05 -0.04 7.03 6.98 2q4sA12 ASN 128 HD22 -0.01 0.01 -0.10 -0.04 7.74 7.60 2q4sA12 GLN 129 H -0.02 0.49 -0.41 -0.55 8.47 7.99 2q4sA12 GLN 129 HA -0.01 0.08 0.54 -0.75 4.36 4.21 2q4sA12 GLN 129 HB2 -0.02 -0.00 0.07 -0.04 2.15 2.16 2q4sA12 GLN 129 HB3 -0.03 -0.02 0.13 -0.04 2.02 2.07 2q4sA12 GLN 129 HG2 -0.01 0.03 -0.17 -0.04 2.40 2.20 2q4sA12 GLN 129 HG3 -0.01 0.03 0.07 -0.04 2.39 2.44 2q4sA12 GLN 129 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 2q4sA12 GLN 129 HE22 -0.02 0.05 -0.05 -0.04 7.69 7.63 2q4sA12 CYS 130 H 0.01 0.20 0.22 -0.55 8.50 8.37 2q4sA12 CYS 130 HA -0.00 0.34 1.13 -0.75 4.58 5.30 2q4sA12 CYS 130 HB2 0.03 0.07 -0.16 -0.04 2.97 2.86 2q4sA12 CYS 130 HB3 0.04 -0.01 0.12 -0.04 2.97 3.09 2q4sA12 ALA 131 H -0.01 0.69 0.33 -0.55 8.40 8.86 2q4sA12 ALA 131 HA 0.03 0.16 0.86 -0.75 4.34 4.63 2q4sA12 ALA 131 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.35 2q4sA12 TYR 132 H 0.03 0.25 0.20 -0.55 8.29 8.22 2q4sA12 TYR 132 HA -0.26 0.36 0.99 -0.75 4.56 4.89 2q4sA12 TYR 132 HB2 -0.19 0.02 -0.12 -0.04 3.06 2.73 2q4sA12 TYR 132 HB3 -0.14 -0.06 0.02 -0.04 2.98 2.75 2q4sA12 TYR 132 HD2 -0.86 0.03 -0.13 -0.04 7.15 6.16 2q4sA12 TYR 132 HE2 -0.45 -0.04 -0.10 -0.04 6.85 6.22 2q4sA12 ILE 133 H -1.03 0.66 0.34 -0.55 8.25 7.67 2q4sA12 ILE 133 HA -0.56 0.07 0.55 -0.75 4.18 3.49 2q4sA12 ILE 133 HB -0.36 0.02 -0.29 -0.04 1.89 1.22 2q4sA12 ILE 133 HG12 -0.33 0.09 0.07 -0.04 1.49 1.28 2q4sA12 ILE 133 HG13 -0.26 -0.04 0.10 -0.04 1.21 0.97 2q4sA12 ILE 133 HG23 -0.85 -0.01 -0.22 -0.04 0.93 -0.19 2q4sA12 ILE 133 HD13 -0.39 -0.00 -0.32 -0.04 0.88 0.13 2q4sA12 ASN 134 H -0.31 0.23 0.30 -0.55 8.53 8.21 2q4sA12 ASN 134 HA -0.16 0.34 0.57 -0.75 4.76 4.75 2q4sA12 ASN 134 HB2 0.03 0.00 0.13 -0.04 2.88 3.00 2q4sA12 ASN 134 HB3 -0.19 0.13 0.09 -0.04 2.79 2.78 2q4sA12 ASN 134 HD21 0.08 0.02 -0.08 -0.04 7.03 7.01 2q4sA12 ASN 134 HD22 0.09 0.07 -0.08 -0.04 7.74 7.77 2q4sA12 ASP 135 H 0.08 0.24 0.13 -0.55 8.40 8.30 2q4sA12 ASP 135 HA 0.40 0.22 0.54 -0.75 4.63 5.03 2q4sA12 ASP 135 HB2 0.09 0.05 0.12 -0.04 2.71 2.93 2q4sA12 ASP 135 HB3 0.27 0.09 0.22 -0.04 2.70 3.24 2q4sA12 SER 136 H 0.06 -0.01 -0.71 -0.55 8.46 7.25 2q4sA12 SER 136 HA 0.05 0.23 0.79 -0.75 4.49 4.80 2q4sA12 SER 136 HB2 0.03 -0.03 -0.05 -0.04 3.95 3.86 2q4sA12 SER 136 HB3 0.02 0.04 0.07 -0.04 3.93 4.02 2q4sA12 ILE 137 H 0.03 0.24 0.16 -0.55 8.25 8.13 2q4sA12 ILE 137 HA 0.01 0.19 0.87 -0.75 4.18 4.51 2q4sA12 ILE 137 HB -0.10 -0.03 0.21 -0.04 1.89 1.93 2q4sA12 ILE 137 HG12 0.00 0.07 -0.04 -0.04 1.49 1.48 2q4sA12 ILE 137 HG13 -0.01 -0.15 -0.13 -0.04 1.21 0.88 2q4sA12 ILE 137 HG23 -0.05 0.02 0.02 -0.04 0.93 0.88 2q4sA12 ILE 137 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.75 2q4sA12 GLY 138 H 0.08 0.15 0.21 -0.55 8.43 8.32 2q4sA12 GLY 138 HA2 -0.00 -0.01 0.28 -0.51 4.01 3.77 2q4sA12 GLY 138 HA3 -0.07 0.23 0.87 -0.51 4.01 4.52 2q4sA12 LEU 139 H -0.30 0.68 0.32 -0.55 8.37 8.52 2q4sA12 LEU 139 HA -0.38 0.13 0.80 -0.75 4.35 4.15 2q4sA12 LEU 139 HB2 -0.39 -0.02 -0.04 -0.04 1.64 1.16 2q4sA12 LEU 139 HB3 -0.50 0.10 0.05 -0.04 1.64 1.25 2q4sA12 LEU 139 HG -1.60 -0.08 -0.21 -0.04 1.64 -0.30 2q4sA12 LEU 139 HD13 -1.61 0.04 -0.20 -0.04 0.93 -0.89 2q4sA12 LEU 139 HD23 -1.42 0.03 -0.15 -0.04 0.89 -0.69 2q4sA12 HIS 140 H -0.11 0.49 0.28 -0.55 8.41 8.52 2q4sA12 HIS 140 HA 0.07 0.31 0.47 -0.75 4.63 4.72 2q4sA12 HIS 140 HB2 -0.04 -0.11 -0.02 -0.04 3.26 3.06 2q4sA12 HIS 140 HB3 -0.08 0.10 -0.26 -0.04 3.20 2.91 2q4sA12 HIS 140 HD2 -0.52 -0.00 -0.17 -0.04 6.97 6.23 2q4sA12 HIS 140 HE1 0.05 0.00 -0.23 -0.04 7.75 7.53 2q4sA12 ARG 141 H 0.10 0.41 0.20 -0.55 8.46 8.61 2q4sA12 ARG 141 HA 0.11 0.06 0.43 -0.75 4.34 4.18 2q4sA12 ARG 141 HB2 0.14 -0.04 -0.02 -0.04 1.90 1.94 2q4sA12 ARG 141 HB3 0.24 0.03 0.10 -0.04 1.80 2.13 2q4sA12 ARG 141 HG2 0.08 -0.03 -0.20 -0.04 1.67 1.48 2q4sA12 ARG 141 HG3 0.11 0.01 -0.12 -0.04 1.67 1.63 2q4sA12 ARG 141 HD2 0.09 0.04 -0.01 -0.04 3.22 3.30 2q4sA12 ARG 141 HD3 0.09 -0.02 0.05 -0.04 3.22 3.30 2q4sA12 VAL 142 H -0.07 0.14 0.09 -0.55 8.24 7.84 2q4sA12 VAL 142 HA -0.22 0.38 1.11 -0.75 4.13 4.64 2q4sA12 VAL 142 HB -0.32 -0.03 -0.04 -0.04 2.12 1.69 2q4sA12 VAL 142 HG13 -0.45 0.01 -0.18 -0.04 0.97 0.31 2q4sA12 VAL 142 HG23 -0.43 -0.02 -0.18 -0.04 0.95 0.28 2q4sA12 GLU 143 H -0.30 0.45 0.35 -0.55 8.60 8.56 2q4sA12 GLU 143 HA -0.28 0.16 0.86 -0.75 4.29 4.27 2q4sA12 GLU 143 HB2 0.01 0.14 0.00 -0.04 2.09 2.20 2q4sA12 GLU 143 HB3 -0.02 0.02 -0.47 -0.04 1.99 1.48 2q4sA12 GLU 143 HG2 -0.08 -0.03 -0.06 -0.04 2.34 2.13 2q4sA12 GLU 143 HG3 -0.05 -0.09 -0.31 -0.04 2.34 1.85 2q4sA12 ASN 144 H 0.02 0.78 0.23 -0.55 8.53 9.01 2q4sA12 ASN 144 HA -0.12 0.13 1.09 -0.75 4.76 5.11 2q4sA12 ASN 144 HB2 0.08 -0.05 0.11 -0.04 2.88 2.97 2q4sA12 ASN 144 HB3 0.09 0.04 0.32 -0.04 2.79 3.19 2q4sA12 ASN 144 HD21 0.04 0.27 0.08 -0.04 7.03 7.37 2q4sA12 ASN 144 HD22 0.06 0.36 -0.39 -0.04 7.74 7.74 2q4sA12 VAL 145 H -0.05 0.15 0.04 -0.55 8.24 7.82 2q4sA12 VAL 145 HA -0.04 0.22 0.61 -0.75 4.13 4.16 2q4sA12 VAL 145 HB 0.01 0.03 0.02 -0.04 2.12 2.13 2q4sA12 VAL 145 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.82 2q4sA12 VAL 145 HG23 -0.00 -0.01 -0.09 -0.04 0.95 0.81 2q4sA12 SER 146 H -0.02 0.00 -0.00 -0.55 8.46 7.89 2q4sA12 SER 146 HA 0.09 0.01 0.38 -0.75 4.49 4.21 2q4sA12 SER 146 HB2 0.01 0.03 0.17 -0.04 3.95 4.12 2q4sA12 SER 146 HB3 0.00 0.20 0.10 -0.04 3.93 4.19 2q4sA12 HIS 147 H 0.25 0.06 0.20 -0.55 8.41 8.37 2q4sA12 HIS 147 HA 0.01 0.27 0.81 -0.75 4.63 4.97 2q4sA12 HIS 147 HB2 0.01 -0.05 0.02 -0.04 3.26 3.20 2q4sA12 HIS 147 HB3 0.01 0.03 0.12 -0.04 3.20 3.32 2q4sA12 HIS 147 HD2 0.02 -0.01 0.02 -0.04 6.97 6.95 2q4sA12 HIS 147 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.66 2q4sA12 THR 148 H 0.07 -0.13 -0.00 -0.55 8.28 7.67 2q4sA12 THR 148 HA 0.03 0.37 1.22 -0.75 4.39 5.26 2q4sA12 THR 148 HB 0.02 0.04 -0.04 -0.04 4.32 4.30 2q4sA12 THR 148 HG23 0.04 0.00 -0.12 -0.04 1.22 1.10 2q4sA12 GLU 149 H 0.02 -0.04 0.05 -0.55 8.60 8.09 2q4sA12 GLU 149 HA -0.00 0.27 0.92 -0.75 4.29 4.72 2q4sA12 GLU 149 HB2 0.02 -0.12 0.15 -0.04 2.09 2.10 2q4sA12 GLU 149 HB3 0.03 0.14 -0.04 -0.04 1.99 2.08 2q4sA12 GLU 149 HG2 0.02 -0.10 -0.09 -0.04 2.34 2.13 2q4sA12 GLU 149 HG3 0.02 -0.02 0.01 -0.04 2.34 2.30 2q4sA12 PRO 150 HA 0.06 0.14 0.40 -0.51 4.44 4.53 2q4sA12 PRO 150 HB2 -0.17 0.09 -0.09 -0.04 2.28 2.07 2q4sA12 PRO 150 HB3 -0.15 -0.07 0.05 -0.04 2.02 1.80 2q4sA12 PRO 150 HG2 -0.13 0.01 -0.02 -0.04 2.03 1.85 2q4sA12 PRO 150 HG3 -0.29 0.03 0.01 -0.04 2.03 1.74 2q4sA12 PRO 150 HD2 -0.03 0.05 0.23 -0.04 3.68 3.88 2q4sA12 PRO 150 HD3 -0.07 0.22 0.14 -0.04 3.65 3.90 2q4sA12 ALA 151 H 0.32 0.84 0.35 -0.55 8.40 9.36 2q4sA12 ALA 151 HA 0.19 0.18 0.82 -0.75 4.34 4.77 2q4sA12 ALA 151 HB3 0.05 -0.01 0.03 -0.04 1.41 1.43 2q4sA12 VAL 152 H 0.15 0.53 0.24 -0.55 8.24 8.61 2q4sA12 VAL 152 HA 0.17 0.34 0.96 -0.75 4.13 4.85 2q4sA12 VAL 152 HB -0.29 -0.13 -0.03 -0.04 2.12 1.64 2q4sA12 VAL 152 HG13 -0.32 0.01 -0.15 -0.04 0.97 0.47 2q4sA12 VAL 152 HG23 0.47 0.01 -0.33 -0.04 0.95 1.06 2q4sA12 SER 153 H 0.18 0.77 0.35 -0.55 8.46 9.22 2q4sA12 SER 153 HA -0.01 0.04 1.01 -0.75 4.49 4.77 2q4sA12 SER 153 HB2 0.11 0.06 -0.14 -0.04 3.95 3.94 2q4sA12 SER 153 HB3 0.13 -0.03 -0.22 -0.04 3.93 3.76 2q4sA12 LEU 154 H -0.02 0.98 0.37 -0.55 8.37 9.15 2q4sA12 LEU 154 HA 0.04 0.13 0.88 -0.75 4.35 4.66 2q4sA12 LEU 154 HB2 -0.07 -0.02 -0.01 -0.04 1.64 1.50 2q4sA12 LEU 154 HB3 -0.02 0.02 0.14 -0.04 1.64 1.73 2q4sA12 LEU 154 HG -0.04 0.01 -0.30 -0.04 1.64 1.27 2q4sA12 LEU 154 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.86 2q4sA12 LEU 154 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.76 2q4sA12 HIS 155 H 0.16 0.26 0.25 -0.55 8.41 8.54 2q4sA12 HIS 155 HA -0.09 0.38 1.14 -0.75 4.63 5.31 2q4sA12 HIS 155 HB2 0.06 0.02 0.06 -0.04 3.26 3.36 2q4sA12 HIS 155 HB3 -0.32 0.05 -0.04 -0.04 3.20 2.84 2q4sA12 HIS 155 HD2 0.09 -0.06 -0.66 -0.04 6.97 6.30 2q4sA12 HIS 155 HE1 0.39 -0.04 -0.17 -0.04 7.75 7.88 2q4sA12 LEU 156 H -0.19 0.54 0.32 -0.55 8.37 8.49 2q4sA12 LEU 156 HA -0.19 0.19 0.87 -0.75 4.35 4.46 2q4sA12 LEU 156 HB2 -0.28 -0.03 -0.12 -0.04 1.64 1.17 2q4sA12 LEU 156 HB3 -0.06 -0.05 0.06 -0.04 1.64 1.54 2q4sA12 LEU 156 HG -0.74 -0.02 -0.17 -0.04 1.64 0.67 2q4sA12 LEU 156 HD13 -0.85 -0.01 -0.15 -0.04 0.93 -0.12 2q4sA12 LEU 156 HD23 -0.30 0.02 -0.44 -0.04 0.89 0.13 2q4sA12 TYR 157 H 0.06 0.26 0.08 -0.55 8.29 8.14 2q4sA12 TYR 157 HA 0.30 0.35 1.07 -0.75 4.56 5.53 2q4sA12 TYR 157 HB2 -0.03 -0.07 0.13 -0.04 3.06 3.06 2q4sA12 TYR 157 HB3 0.23 0.13 -0.09 -0.04 2.98 3.21 2q4sA12 TYR 157 HD2 0.20 0.09 -0.09 -0.04 7.15 7.32 2q4sA12 TYR 157 HE2 0.23 -0.03 -0.12 -0.04 6.85 6.89 2q4sA12 SER 158 H 0.43 0.57 0.21 -0.55 8.46 9.13 2q4sA12 SER 158 HA 0.22 0.13 0.83 -0.75 4.49 4.91 2q4sA12 SER 158 HB2 0.07 -0.06 -0.17 -0.04 3.95 3.74 2q4sA12 SER 158 HB3 0.44 -0.11 0.07 -0.04 3.93 4.29 2q4sA12 PRO 159 HA 0.15 0.29 0.41 -0.51 4.44 4.78 2q4sA12 PRO 159 HB2 0.13 0.06 0.05 -0.04 2.28 2.48 2q4sA12 PRO 159 HB3 0.10 0.05 0.16 -0.04 2.02 2.29 2q4sA12 PRO 159 HG2 0.06 -0.01 0.15 -0.04 2.03 2.19 2q4sA12 PRO 159 HG3 0.08 0.04 0.11 -0.04 2.03 2.21 2q4sA12 PRO 159 HD2 0.10 0.18 0.42 -0.04 3.68 4.34 2q4sA12 PRO 159 HD3 0.00 0.08 0.33 -0.04 3.65 4.02 2q4sA12 PRO 160 HA 0.11 0.02 0.39 -0.51 4.44 4.45 2q4sA12 PRO 160 HB2 0.07 -0.02 -0.11 -0.04 2.28 2.18 2q4sA12 PRO 160 HB3 0.06 -0.03 -0.06 -0.04 2.02 1.95 2q4sA12 PRO 160 HG2 0.03 0.11 -0.06 -0.04 2.03 2.06 2q4sA12 PRO 160 HG3 0.03 -0.08 -0.34 -0.04 2.03 1.59 2q4sA12 PRO 160 HD2 0.09 0.08 0.15 -0.04 3.68 3.96 2q4sA12 PRO 160 HD3 0.09 0.30 -0.10 -0.04 3.65 3.90 2q4sA12 PHE 161 H -0.26 0.25 0.14 -0.55 8.34 7.91 2q4sA12 PHE 161 HA 0.02 0.06 0.48 -0.75 4.62 4.43 2q4sA12 PHE 161 HB2 -0.01 -0.07 0.05 -0.04 3.15 3.08 2q4sA12 PHE 161 HB3 0.03 0.24 -0.18 -0.04 3.06 3.11 2q4sA12 PHE 161 HD2 0.00 0.13 -0.35 -0.04 7.28 7.02 2q4sA12 PHE 161 HE2 -0.05 -0.03 -0.18 -0.04 7.38 7.09 2q4sA12 PHE 161 HZ -0.45 -0.03 -0.10 -0.04 7.32 6.69 2q4sA12 ASP 162 H 0.11 0.14 0.09 -0.55 8.40 8.19 2q4sA12 ASP 162 HA -0.14 0.31 0.93 -0.75 4.63 4.98 2q4sA12 ASP 162 HB2 -0.14 0.04 0.21 -0.04 2.71 2.77 2q4sA12 ASP 162 HB3 -0.10 0.04 -0.10 -0.04 2.70 2.50 2q4sA12 THR 163 H 0.19 0.18 0.01 -0.55 8.28 8.11 2q4sA12 THR 163 HA 0.03 0.32 0.82 -0.75 4.39 4.81 2q4sA12 THR 163 HB 0.05 0.01 0.06 -0.04 4.32 4.39 2q4sA12 THR 163 HG23 0.01 0.02 0.00 -0.04 1.22 1.21 2q4sA12 CYS 164 H 0.05 0.48 0.22 -0.55 8.50 8.70 2q4sA12 CYS 164 HA -0.10 0.14 0.72 -0.75 4.58 4.59 2q4sA12 CYS 164 HB2 -0.07 -0.21 0.15 -0.04 2.97 2.81 2q4sA12 CYS 164 HB3 -0.00 0.06 -0.13 -0.04 2.97 2.86 2q4sA12 HIS 165 H 0.02 0.10 0.20 -0.55 8.41 8.18 2q4sA12 HIS 165 HA -0.14 0.28 1.02 -0.75 4.63 5.04 2q4sA12 HIS 165 HB2 -0.07 -0.09 0.02 -0.04 3.26 3.09 2q4sA12 HIS 165 HB3 -0.51 0.12 -0.09 -0.04 3.20 2.68 2q4sA12 HIS 165 HD2 0.19 0.04 -0.07 -0.04 6.97 7.08 2q4sA12 HIS 165 HE1 -0.02 0.03 -0.12 -0.04 7.75 7.60 2q4sA12 ALA 166 H -0.14 0.79 0.33 -0.55 8.40 8.83 2q4sA12 ALA 166 HA 0.14 0.30 0.80 -0.75 4.34 4.83 2q4sA12 ALA 166 HB3 -0.01 -0.03 -0.01 -0.04 1.41 1.32 2q4sA12 PHE 167 H 0.24 0.55 0.16 -0.55 8.34 8.73 2q4sA12 PHE 167 HA -0.05 0.31 0.98 -0.75 4.62 5.11 2q4sA12 PHE 167 HB2 -0.16 -0.01 0.02 -0.04 3.15 2.96 2q4sA12 PHE 167 HB3 -0.11 0.00 -0.21 -0.04 3.06 2.71 2q4sA12 PHE 167 HD2 -0.06 0.42 -0.08 -0.04 7.28 7.52 2q4sA12 PHE 167 HE2 0.01 -0.06 -0.16 -0.04 7.38 7.14 2q4sA12 PHE 167 HZ 0.18 -0.09 -0.11 -0.04 7.32 7.27 2q4sA12 ASP 168 H 0.06 0.68 0.12 -0.55 8.40 8.72 2q4sA12 ASP 168 HA 0.02 0.04 0.50 -0.75 4.63 4.45 2q4sA12 ASP 168 HB2 0.05 0.08 0.08 -0.04 2.71 2.89 2q4sA12 ASP 168 HB3 0.10 0.07 0.22 -0.04 2.70 3.04 2q4sA12 GLN 169 H -0.03 0.21 0.25 -0.55 8.47 8.35 2q4sA12 GLN 169 HA -0.11 0.15 0.32 -0.75 4.36 3.96 2q4sA12 GLN 169 HB2 -0.16 0.04 0.16 -0.04 2.15 2.15 2q4sA12 GLN 169 HB3 -0.04 -0.04 0.09 -0.04 2.02 1.99 2q4sA12 GLN 169 HG2 -0.02 -0.02 -0.08 -0.04 2.40 2.24 2q4sA12 GLN 169 HG3 -0.13 0.08 0.14 -0.04 2.39 2.43 2q4sA12 GLN 169 HE21 0.32 -0.03 -0.01 -0.04 6.97 7.20 2q4sA12 GLN 169 HE22 0.19 0.08 0.01 -0.04 7.69 7.93 2q4sA12 ARG 170 H 0.01 -0.02 -0.40 -0.55 8.46 7.49 2q4sA12 ARG 170 HA 0.01 0.18 0.69 -0.75 4.34 4.46 2q4sA12 ARG 170 HB2 0.01 -0.04 -0.01 -0.04 1.90 1.83 2q4sA12 ARG 170 HB3 0.01 0.02 0.02 -0.04 1.80 1.82 2q4sA12 ARG 170 HG2 0.00 -0.09 -0.03 -0.04 1.67 1.51 2q4sA12 ARG 170 HG3 0.01 0.01 -0.00 -0.04 1.67 1.65 2q4sA12 ARG 170 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 2q4sA12 ARG 170 HD3 0.01 0.06 -0.02 -0.04 3.22 3.22 2q4sA12 THR 171 H 0.04 0.16 -0.02 -0.55 8.28 7.92 2q4sA12 THR 171 HA 0.04 0.19 1.02 -0.75 4.39 4.88 2q4sA12 THR 171 HB 0.06 0.02 0.11 -0.04 4.32 4.46 2q4sA12 THR 171 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.07 2q4sA12 GLY 172 H 0.07 0.55 0.19 -0.55 8.43 8.70 2q4sA12 GLY 172 HA2 0.13 0.02 0.25 -0.51 4.01 3.91 2q4sA12 GLY 172 HA3 0.11 0.19 0.57 -0.51 4.01 4.38 2q4sA12 HIS 173 H 0.16 -0.11 -0.48 -0.55 8.41 7.43 2q4sA12 HIS 173 HA 0.01 0.10 0.31 -0.75 4.63 4.31 2q4sA12 HIS 173 HB2 -0.00 0.01 0.05 -0.04 3.26 3.27 2q4sA12 HIS 173 HB3 -0.02 -0.13 0.07 -0.04 3.20 3.07 2q4sA12 HIS 173 HD2 -0.06 -0.07 -0.24 -0.04 6.97 6.55 2q4sA12 HIS 173 HE1 -0.04 -0.02 0.01 -0.04 7.75 7.65 2q4sA12 LYS 174 H -0.51 0.14 0.24 -0.55 8.42 7.74 2q4sA12 LYS 174 HA -0.59 0.34 1.16 -0.75 4.32 4.48 2q4sA12 LYS 174 HB2 -1.42 0.01 -0.02 -0.04 1.87 0.40 2q4sA12 LYS 174 HB3 -0.40 0.10 0.06 -0.04 1.79 1.51 2q4sA12 LYS 174 HG2 -0.35 -0.04 0.09 -0.04 1.46 1.11 2q4sA12 LYS 174 HG3 -0.58 -0.04 -0.31 -0.04 1.46 0.48 2q4sA12 LYS 174 HD2 -0.03 -0.05 -0.09 -0.04 1.69 1.47 2q4sA12 LYS 174 HD3 0.12 0.06 -0.04 -0.04 1.68 1.78 2q4sA12 LYS 174 HE2 0.14 -0.02 -0.05 -0.04 2.99 3.02 2q4sA12 LYS 174 HE3 -0.07 0.01 -0.03 -0.04 2.99 2.86 2q4sA12 ASN 175 H -0.34 0.66 0.35 -0.55 8.53 8.65 2q4sA12 ASN 175 HA -0.27 0.15 1.01 -0.75 4.76 4.90 2q4sA12 ASN 175 HB2 -0.06 0.00 0.12 -0.04 2.88 2.90 2q4sA12 ASN 175 HB3 -0.03 -0.04 -0.08 -0.04 2.79 2.60 2q4sA12 ASN 175 HD21 -0.04 -0.07 -0.06 -0.04 7.03 6.81 2q4sA12 ASN 175 HD22 -0.04 0.08 -0.04 -0.04 7.74 7.69 2q4sA12 LYS 176 H -0.15 0.09 0.16 -0.55 8.42 7.96 2q4sA12 LYS 176 HA -0.05 0.24 0.63 -0.75 4.32 4.38 2q4sA12 LYS 176 HB2 -0.10 -0.02 0.12 -0.04 1.87 1.83 2q4sA12 LYS 176 HB3 -0.06 -0.04 0.06 -0.04 1.79 1.71 2q4sA12 LYS 176 HG2 -0.00 -0.01 -0.22 -0.04 1.46 1.20 2q4sA12 LYS 176 HG3 0.06 0.10 0.06 -0.04 1.46 1.64 2q4sA12 LYS 176 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2q4sA12 LYS 176 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.53 2q4sA12 LYS 176 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 2q4sA12 LYS 176 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 2q4sA12 VAL 177 H 0.02 0.67 0.32 -0.55 8.24 8.71 2q4sA12 VAL 177 HA -0.04 0.12 0.77 -0.75 4.13 4.23 2q4sA12 VAL 177 HB -0.00 -0.15 -0.09 -0.04 2.12 1.83 2q4sA12 VAL 177 HG13 -0.06 0.01 -0.18 -0.04 0.97 0.70 2q4sA12 VAL 177 HG23 -0.02 0.02 -0.23 -0.04 0.95 0.68 2q4sA12 THR 178 H -0.05 0.21 0.06 -0.55 8.28 7.95 2q4sA12 THR 178 HA -0.03 0.20 0.61 -0.75 4.39 4.41 2q4sA12 THR 178 HB -0.05 0.01 0.13 -0.04 4.32 4.37 2q4sA12 THR 178 HG23 -0.04 0.02 0.04 -0.04 1.22 1.20 2q4sA12 THR 180 HA -0.22 -0.08 0.21 -0.75 4.39 3.55 2q4sA12 THR 180 HB -0.07 0.01 0.05 -0.04 4.32 4.27 2q4sA12 THR 180 HG23 -0.09 0.02 -0.31 -0.04 1.22 0.79 2q4sA12 PHE 181 H 0.01 0.12 0.15 -0.55 8.34 8.06 2q4sA12 PHE 181 HA -0.06 0.22 1.03 -0.75 4.62 5.06 2q4sA12 PHE 181 HB2 -0.06 -0.05 0.11 -0.04 3.15 3.10 2q4sA12 PHE 181 HB3 -0.07 0.10 0.07 -0.04 3.06 3.12 2q4sA12 PHE 181 HD2 -0.07 0.03 -0.11 -0.04 7.28 7.09 2q4sA12 PHE 181 HE2 -0.07 -0.01 -0.13 -0.04 7.38 7.13 2q4sA12 PHE 181 HZ -0.08 -0.01 -0.06 -0.04 7.32 7.13 2q4sA12 HIS 182 H 0.20 0.76 0.47 -0.55 8.41 9.29 2q4sA12 HIS 182 HA -0.01 0.07 0.59 -0.75 4.63 4.52 2q4sA12 HIS 182 HB2 -0.06 -0.12 0.19 -0.04 3.26 3.23 2q4sA12 HIS 182 HB3 -0.02 0.07 0.05 -0.04 3.20 3.27 2q4sA12 HIS 182 HD2 -0.04 0.00 0.01 -0.04 6.97 6.90 2q4sA12 HIS 182 HE1 0.02 0.01 -0.21 -0.04 7.75 7.53 2q4sA12 SER 183 H 0.12 0.32 0.28 -0.55 8.46 8.64 2q4sA12 SER 183 HA -0.04 0.16 0.68 -0.75 4.49 4.53 2q4sA12 SER 183 HB2 0.01 0.06 -0.30 -0.04 3.95 3.68 2q4sA12 SER 183 HB3 0.03 0.02 -0.33 -0.04 3.93 3.61 2q4sA12 LYS 184 H -0.07 0.61 0.19 -0.55 8.42 8.59 2q4sA12 LYS 184 HA -0.53 0.12 0.87 -0.75 4.32 4.03 2q4sA12 LYS 184 HB2 -0.13 0.03 0.10 -0.04 1.87 1.83 2q4sA12 LYS 184 HB3 -0.63 -0.01 0.01 -0.04 1.79 1.12 2q4sA12 LYS 184 HG2 -0.67 0.03 0.07 -0.04 1.46 0.84 2q4sA12 LYS 184 HG3 -0.18 0.02 -0.22 -0.04 1.46 1.04 2q4sA12 LYS 184 HD2 -0.06 0.00 -0.03 -0.04 1.69 1.56 2q4sA12 LYS 184 HD3 -0.25 -0.03 -0.02 -0.04 1.68 1.33 2q4sA12 LYS 184 HE2 -0.35 0.00 -0.02 -0.04 2.99 2.59 2q4sA12 LYS 184 HE3 0.05 0.03 -0.03 -0.04 2.99 3.00 2q4sA12 PHE 185 H -0.48 0.74 0.20 -0.55 8.34 8.25 2q4sA12 PHE 185 HA 0.25 0.09 0.35 -0.75 4.62 4.56 2q4sA12 PHE 185 HB2 0.02 0.16 -0.06 -0.04 3.15 3.24 2q4sA12 PHE 185 HB3 0.06 -0.02 0.16 -0.04 3.06 3.22 2q4sA12 PHE 185 HD2 0.01 0.12 -0.11 -0.04 7.28 7.26 2q4sA12 PHE 185 HE2 -0.05 -0.05 -0.13 -0.04 7.38 7.11 2q4sA12 PHE 185 HZ -0.07 -0.06 -0.06 -0.04 7.32 7.09 2q4sA12 GLY 186 H 0.18 0.08 -0.35 -0.55 8.43 7.80 2q4sA12 GLY 186 HA2 0.01 0.13 0.10 -0.51 4.01 3.74 2q4sA12 GLY 186 HA3 -0.03 0.08 0.48 -0.51 4.01 4.02 2q4sA12 ILE 187 H 0.05 0.25 -0.33 -0.55 8.25 7.68 2q4sA12 ILE 187 HA 0.02 0.13 0.82 -0.75 4.18 4.39 2q4sA12 ILE 187 HB 0.05 0.05 0.10 -0.04 1.89 2.04 2q4sA12 ILE 187 HG12 0.09 0.07 -0.27 -0.04 1.49 1.34 2q4sA12 ILE 187 HG13 0.07 -0.04 -0.04 -0.04 1.21 1.16 2q4sA12 ILE 187 HG23 0.02 0.05 -0.07 -0.04 0.93 0.88 2q4sA12 ILE 187 HD13 0.03 0.02 -0.07 -0.04 0.88 0.81 2q4sA12 ARG 188 H -0.01 0.12 0.12 -0.55 8.46 8.13 2q4sA12 ARG 188 HA -0.11 0.13 0.53 -0.75 4.34 4.13 2q4sA12 ARG 188 HB2 -0.05 -0.00 0.12 -0.04 1.90 1.93 2q4sA12 ARG 188 HB3 -0.04 -0.05 0.14 -0.04 1.80 1.81 2q4sA12 ARG 188 HG2 -0.08 -0.06 -0.02 -0.04 1.67 1.47 2q4sA12 ARG 188 HG3 -0.14 0.02 -0.18 -0.04 1.67 1.33 2q4sA12 ARG 188 HD2 -0.54 0.24 0.07 -0.04 3.22 2.95 2q4sA12 ARG 188 HD3 -0.19 -0.04 -0.01 -0.04 3.22 2.94 2q4sA12 THR 189 H -0.13 0.73 0.26 -0.55 8.28 8.59 2q4sA12 THR 189 HA -0.03 0.19 0.96 -0.75 4.39 4.76 2q4sA12 THR 189 HB -0.00 -0.01 0.02 -0.04 4.32 4.29 2q4sA12 THR 189 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.05 2q4sA12 PRO 190 HA -0.05 0.08 0.19 -0.51 4.44 4.16 2q4sA12 PRO 190 HB2 -0.02 0.01 0.04 -0.04 2.28 2.27 2q4sA12 PRO 190 HB3 -0.02 0.01 0.06 -0.04 2.02 2.02 2q4sA12 PRO 190 HG2 -0.02 0.01 0.01 -0.04 2.03 1.99 2q4sA12 PRO 190 HG3 -0.04 0.02 -0.02 -0.04 2.03 1.95 2q4sA12 PRO 190 HD2 -0.02 0.09 0.09 -0.04 3.68 3.79 2q4sA12 PRO 190 HD3 -0.05 0.24 -0.37 -0.04 3.65 3.43