============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 19 1.000 -5.614 -8.656 2.285 -99.200 -91.000 TYR 24 0.840 3.918 -13.637 4.658 -99.200 -91.000 TYR 27 0.840 1.374 -11.760 -3.747 -99.200 -91.000 HIS 28 0.900 10.273 -13.411 -2.340 -99.200 -91.000 HIS 42 0.900 4.062 3.790 -13.843 -99.200 -91.000 PHE 43 1.000 4.888 0.028 -7.052 -99.200 -91.000 TRP 58 1.040 8.435 -5.057 2.857 -99.200 -91.000 TRP6 58 1.020 10.093 -3.356 3.180 -99.200 -91.000 TYR 68 0.840 12.600 1.389 4.745 -99.200 -91.000 PHE 77 1.000 -7.716 10.875 4.363 -99.200 -91.000 TYR 82 0.840 10.347 6.479 -3.891 -99.200 -91.000 HIS 101 0.900 -18.863 2.745 0.247 -99.200 -91.000 TRP 102 1.040 -14.705 -3.353 -3.991 -99.200 -91.000 TRP6 102 1.020 -12.515 -4.230 -3.627 -99.200 -91.000 HIS 104 0.900 -7.682 2.446 -9.431 -99.200 -91.000 TYR 108 0.840 2.355 9.076 -10.684 -99.200 -91.000 TRP 142 1.040 7.473 -8.912 0.459 -99.200 -91.000 TRP6 142 1.020 7.906 -11.007 1.536 -99.200 -91.000 HIS 153 0.900 8.296 3.540 8.258 -99.200 -91.000 TYR 159 0.840 3.675 0.174 8.135 -99.200 -91.000 PHE 163 1.000 -7.155 -3.304 4.263 -99.200 -91.000 HIS 178 0.900 -4.650 -14.586 -12.208 -99.200 -91.000 HIS 191 0.900 -11.825 -15.280 -2.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q56A12 GLY 1 HA2 -0.00 0.01 0.14 -0.51 4.01 3.65 1q56A12 GLY 1 HA3 -0.00 -0.10 0.20 -0.51 4.01 3.60 1q56A12 SER 2 H -0.00 0.06 0.03 -0.55 8.46 8.01 1q56A12 SER 2 HA -0.00 -0.04 0.36 -0.75 4.49 4.05 1q56A12 SER 2 HB2 -0.00 -0.03 -0.06 -0.04 3.95 3.81 1q56A12 SER 2 HB3 -0.00 0.23 -0.16 -0.04 3.93 3.96 1q56A12 GLU 3 H -0.00 0.29 0.45 -0.55 8.60 8.78 1q56A12 GLU 3 HA -0.00 -0.07 0.38 -0.75 4.29 3.84 1q56A12 GLU 3 HB2 -0.00 0.01 0.21 -0.04 2.09 2.27 1q56A12 GLU 3 HB3 -0.00 0.02 0.03 -0.04 1.99 1.99 1q56A12 GLU 3 HG2 -0.00 -0.03 -0.03 -0.04 2.34 2.24 1q56A12 GLU 3 HG3 -0.00 -0.05 0.10 -0.04 2.34 2.35 1q56A12 LYS 4 H -0.00 0.16 0.21 -0.55 8.42 8.24 1q56A12 LYS 4 HA -0.00 0.01 0.40 -0.75 4.32 3.98 1q56A12 LYS 4 HB2 -0.00 -0.04 0.03 -0.04 1.87 1.81 1q56A12 LYS 4 HB3 -0.00 0.28 -0.12 -0.04 1.79 1.91 1q56A12 LYS 4 HG2 -0.00 0.34 -0.18 -0.04 1.46 1.58 1q56A12 LYS 4 HG3 -0.00 -0.14 -0.03 -0.04 1.46 1.25 1q56A12 LYS 4 HD2 -0.00 0.04 -0.26 -0.04 1.69 1.43 1q56A12 LYS 4 HD3 -0.00 -0.01 -0.10 -0.04 1.68 1.53 1q56A12 LYS 4 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.86 1q56A12 LYS 4 HE3 -0.00 -0.03 -0.10 -0.04 2.99 2.82 1q56A12 VAL 5 H -0.00 0.16 0.14 -0.55 8.24 7.98 1q56A12 VAL 5 HA -0.00 0.15 0.90 -0.75 4.13 4.41 1q56A12 VAL 5 HB -0.00 0.04 0.07 -0.04 2.12 2.19 1q56A12 VAL 5 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 1q56A12 VAL 5 HG23 -0.00 -0.00 -0.06 -0.04 0.95 0.85 1q56A12 ILE 6 H -0.00 0.10 0.15 -0.55 8.25 7.96 1q56A12 ILE 6 HA -0.00 0.09 0.52 -0.75 4.18 4.04 1q56A12 ILE 6 HB -0.00 0.01 0.01 -0.04 1.89 1.87 1q56A12 ILE 6 HG12 -0.00 -0.02 0.14 -0.04 1.49 1.56 1q56A12 ILE 6 HG13 -0.00 -0.01 -0.09 -0.04 1.21 1.06 1q56A12 ILE 6 HG23 -0.00 0.02 0.00 -0.04 0.93 0.91 1q56A12 ILE 6 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.82 1q56A12 ILE 7 H -0.00 0.17 0.10 -0.55 8.25 7.97 1q56A12 ILE 7 HA -0.00 0.17 0.87 -0.75 4.18 4.47 1q56A12 ILE 7 HB -0.00 0.06 -0.08 -0.04 1.89 1.82 1q56A12 ILE 7 HG12 -0.00 -0.05 -0.16 -0.04 1.49 1.23 1q56A12 ILE 7 HG13 -0.00 0.02 -0.09 -0.04 1.21 1.09 1q56A12 ILE 7 HG23 -0.00 0.01 0.15 -0.04 0.93 1.05 1q56A12 ILE 7 HD13 -0.01 0.00 -0.03 -0.04 0.88 0.81 1q56A12 GLU 8 H -0.00 0.24 0.01 -0.55 8.60 8.30 1q56A12 GLU 8 HA -0.00 0.14 0.93 -0.75 4.29 4.61 1q56A12 GLU 8 HB2 -0.00 -0.01 -0.08 -0.04 2.09 1.96 1q56A12 GLU 8 HB3 -0.00 -0.02 0.08 -0.04 1.99 2.01 1q56A12 GLU 8 HG2 0.00 0.06 -0.29 -0.04 2.34 2.07 1q56A12 GLU 8 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30 1q56A12 LYS 9 H 0.00 0.13 0.09 -0.55 8.42 8.09 1q56A12 LYS 9 HA 0.00 0.07 0.46 -0.75 4.32 4.10 1q56A12 LYS 9 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 1q56A12 LYS 9 HB3 0.01 0.04 -0.04 -0.04 1.79 1.76 1q56A12 LYS 9 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 1q56A12 LYS 9 HG3 -0.01 -0.02 -0.07 -0.04 1.46 1.32 1q56A12 LYS 9 HD2 -0.01 0.00 0.00 -0.04 1.69 1.64 1q56A12 LYS 9 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 1q56A12 LYS 9 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 1q56A12 LYS 9 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1q56A12 ALA 10 H 0.01 0.13 0.14 -0.55 8.40 8.14 1q56A12 ALA 10 HA 0.01 0.10 0.58 -0.75 4.34 4.27 1q56A12 ALA 10 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1q56A12 ALA 11 H 0.01 0.20 0.11 -0.55 8.40 8.18 1q56A12 ALA 11 HA 0.08 0.00 0.32 -0.75 4.34 3.99 1q56A12 ALA 11 HB3 0.01 0.01 0.17 -0.04 1.41 1.55 1q56A12 GLY 12 H 0.08 0.56 0.43 -0.55 8.43 8.96 1q56A12 GLY 12 HA2 -0.11 -0.11 0.31 -0.51 4.01 3.59 1q56A12 GLY 12 HA3 -0.04 0.14 0.50 -0.51 4.01 4.10 1q56A12 ASP 13 H -0.06 -0.05 0.15 -0.55 8.40 7.89 1q56A12 ASP 13 HA -0.00 0.16 0.54 -0.75 4.63 4.57 1q56A12 ASP 13 HB2 0.13 0.03 -0.51 -0.04 2.71 2.32 1q56A12 ASP 13 HB3 0.06 -0.10 -0.12 -0.04 2.70 2.49 1q56A12 ALA 14 H -0.07 -0.06 0.17 -0.55 8.40 7.90 1q56A12 ALA 14 HA -0.13 -0.16 0.51 -0.75 4.34 3.81 1q56A12 ALA 14 HB3 -0.14 0.02 0.03 -0.04 1.41 1.29 1q56A12 GLU 15 H -0.07 -0.05 0.18 -0.55 8.60 8.12 1q56A12 GLU 15 HA -0.08 0.31 0.84 -0.75 4.29 4.61 1q56A12 GLU 15 HB2 -0.07 0.03 0.16 -0.04 2.09 2.17 1q56A12 GLU 15 HB3 0.01 -0.01 -0.05 -0.04 1.99 1.91 1q56A12 GLU 15 HG2 -0.02 -0.09 0.01 -0.04 2.34 2.20 1q56A12 GLU 15 HG3 -0.05 0.08 -0.12 -0.04 2.34 2.21 1q56A12 ALA 16 H -0.27 0.20 0.19 -0.55 8.40 7.96 1q56A12 ALA 16 HA 0.13 0.27 0.91 -0.75 4.34 4.89 1q56A12 ALA 16 HB3 0.10 -0.00 -0.01 -0.04 1.41 1.46 1q56A12 ILE 17 H 0.26 0.38 0.25 -0.55 8.25 8.60 1q56A12 ILE 17 HA 0.12 0.30 1.12 -0.75 4.18 4.97 1q56A12 ILE 17 HB 0.38 -0.03 0.21 -0.04 1.89 2.40 1q56A12 ILE 17 HG12 0.06 -0.15 -0.50 -0.04 1.49 0.85 1q56A12 ILE 17 HG13 0.16 -0.10 -0.06 -0.04 1.21 1.17 1q56A12 ILE 17 HG23 -0.01 0.04 -0.08 -0.04 0.93 0.84 1q56A12 ILE 17 HD13 0.21 0.04 -0.02 -0.04 0.88 1.08 1q56A12 ALA 18 H 0.14 0.31 -0.03 -0.55 8.40 8.28 1q56A12 ALA 18 HA 0.21 0.14 0.67 -0.75 4.34 4.60 1q56A12 ALA 18 HB3 0.07 -0.01 -0.24 -0.04 1.41 1.18 1q56A12 PHE 19 H 0.24 0.77 0.43 -0.55 8.34 9.24 1q56A12 PHE 19 HA -0.01 0.16 0.86 -0.75 4.62 4.88 1q56A12 PHE 19 HB2 -0.36 -0.25 0.09 -0.04 3.15 2.58 1q56A12 PHE 19 HB3 -0.09 0.07 0.14 -0.04 3.06 3.14 1q56A12 PHE 19 HD2 0.10 0.04 -0.02 -0.04 7.28 7.35 1q56A12 PHE 19 HE2 0.16 0.11 0.04 -0.04 7.38 7.65 1q56A12 PHE 19 HZ 0.16 -0.02 -0.07 -0.04 7.32 7.35 1q56A12 ASP 20 H 0.04 0.05 0.20 -0.55 8.40 8.14 1q56A12 ASP 20 HA -0.03 0.25 0.89 -0.75 4.63 4.99 1q56A12 ASP 20 HB2 -0.01 0.05 0.10 -0.04 2.71 2.81 1q56A12 ASP 20 HB3 -0.02 0.06 -0.06 -0.04 2.70 2.64 1q56A12 GLY 21 H 0.07 0.02 0.10 -0.55 8.43 8.08 1q56A12 GLY 21 HA2 0.04 0.17 -0.36 -0.51 4.01 3.35 1q56A12 GLY 21 HA3 0.01 0.23 0.67 -0.51 4.01 4.41 1q56A12 ARG 22 H 0.05 -0.01 -0.28 -0.55 8.46 7.67 1q56A12 ARG 22 HA 0.06 0.23 0.87 -0.75 4.34 4.74 1q56A12 ARG 22 HB2 0.02 0.02 -0.11 -0.04 1.90 1.78 1q56A12 ARG 22 HB3 0.03 -0.02 0.03 -0.04 1.80 1.79 1q56A12 ARG 22 HG2 0.02 -0.02 0.06 -0.04 1.67 1.69 1q56A12 ARG 22 HG3 0.03 0.06 0.13 -0.04 1.67 1.85 1q56A12 ARG 22 HD2 0.01 0.04 0.01 -0.04 3.22 3.25 1q56A12 ARG 22 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1q56A12 THR 23 H 0.16 0.00 -0.15 -0.55 8.28 7.74 1q56A12 THR 23 HA 0.05 0.13 0.38 -0.75 4.39 4.19 1q56A12 THR 23 HB 0.46 0.09 0.03 -0.04 4.32 4.86 1q56A12 THR 23 HG23 -0.46 0.03 0.06 -0.04 1.22 0.82 1q56A12 TYR 24 H 0.11 0.17 -0.09 -0.55 8.29 7.93 1q56A12 TYR 24 HA 0.20 -0.03 0.10 -0.75 4.56 4.08 1q56A12 TYR 24 HB2 0.11 0.15 -0.27 -0.04 3.06 3.01 1q56A12 TYR 24 HB3 0.06 0.06 -0.18 -0.04 2.98 2.89 1q56A12 TYR 24 HD2 0.18 -0.01 -0.09 -0.04 7.15 7.19 1q56A12 TYR 24 HE2 0.46 0.02 -0.05 -0.04 6.85 7.24 1q56A12 MET 25 H 0.16 0.28 -0.09 -0.55 8.47 8.28 1q56A12 MET 25 HA -0.36 0.21 0.68 -0.75 4.52 4.30 1q56A12 MET 25 HB2 0.36 -0.07 0.28 -0.04 2.15 2.67 1q56A12 MET 25 HB3 0.24 -0.00 0.02 -0.04 2.03 2.24 1q56A12 MET 25 HG2 0.09 -0.24 0.01 -0.04 2.63 2.45 1q56A12 MET 25 HG3 0.44 0.11 0.10 -0.04 2.56 3.17 1q56A12 MET 25 HE3 -0.42 -0.01 -0.05 -0.04 2.10 1.58 1q56A12 GLU 26 H -0.84 0.34 0.18 -0.55 8.60 7.74 1q56A12 GLU 26 HA -0.90 0.11 0.80 -0.75 4.29 3.55 1q56A12 GLU 26 HB2 -1.16 -0.03 0.01 -0.04 2.09 0.87 1q56A12 GLU 26 HB3 -0.63 -0.05 -0.02 -0.04 1.99 1.25 1q56A12 GLU 26 HG2 -0.52 0.07 0.08 -0.04 2.34 1.93 1q56A12 GLU 26 HG3 -0.58 0.05 0.27 -0.04 2.34 2.03 1q56A12 TYR 27 H -0.94 0.72 0.35 -0.55 8.29 7.88 1q56A12 TYR 27 HA -0.25 0.18 0.95 -0.75 4.56 4.69 1q56A12 TYR 27 HB2 -0.33 0.01 0.14 -0.04 3.06 2.84 1q56A12 TYR 27 HB3 -0.19 -0.03 -0.03 -0.04 2.98 2.69 1q56A12 TYR 27 HD2 -0.15 0.07 -0.22 -0.04 7.15 6.80 1q56A12 TYR 27 HE2 -0.02 -0.05 -0.09 -0.04 6.85 6.64 1q56A12 HIS 28 H -0.04 0.23 0.10 -0.55 8.41 8.15 1q56A12 HIS 28 HA -0.08 0.17 1.03 -0.75 4.63 5.00 1q56A12 HIS 28 HB2 -0.10 0.00 0.17 -0.04 3.26 3.29 1q56A12 HIS 28 HB3 -0.02 0.03 0.04 -0.04 3.20 3.21 1q56A12 HIS 28 HD2 -0.47 -0.01 -0.17 -0.04 6.97 6.27 1q56A12 HIS 28 HE1 0.34 -0.03 -0.09 -0.04 7.75 7.94 1q56A12 ASN 29 H -0.00 0.57 0.33 -0.55 8.53 8.88 1q56A12 ASN 29 HA 0.04 0.08 0.68 -0.75 4.76 4.80 1q56A12 ASN 29 HB2 0.01 -0.05 -0.27 -0.04 2.88 2.53 1q56A12 ASN 29 HB3 0.01 0.10 0.00 -0.04 2.79 2.87 1q56A12 ASN 29 HD21 0.03 -0.02 0.07 -0.04 7.03 7.08 1q56A12 ASN 29 HD22 0.02 -0.06 0.14 -0.04 7.74 7.80 1q56A12 ALA 30 H 0.03 0.12 0.19 -0.55 8.40 8.19 1q56A12 ALA 30 HA 0.03 0.12 0.80 -0.75 4.34 4.53 1q56A12 ALA 30 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 1q56A12 VAL 31 H 0.02 0.06 0.19 -0.55 8.24 7.97 1q56A12 VAL 31 HA 0.01 0.13 0.49 -0.75 4.13 4.01 1q56A12 VAL 31 HB 0.01 0.15 -0.50 -0.04 2.12 1.74 1q56A12 VAL 31 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.69 1q56A12 VAL 31 HG23 0.00 0.00 0.09 -0.04 0.95 1.00 1q56A12 THR 32 H 0.01 0.13 0.21 -0.55 8.28 8.08 1q56A12 THR 32 HA 0.01 0.13 0.54 -0.75 4.39 4.31 1q56A12 THR 32 HB 0.01 0.09 -0.35 -0.04 4.32 4.03 1q56A12 THR 32 HG23 0.02 -0.06 -0.12 -0.04 1.22 1.02 1q56A12 LYS 33 H 0.01 0.20 0.06 -0.55 8.42 8.13 1q56A12 LYS 33 HA 0.01 0.18 0.84 -0.75 4.32 4.60 1q56A12 LYS 33 HB2 0.01 0.04 0.05 -0.04 1.87 1.92 1q56A12 LYS 33 HB3 0.01 -0.00 0.23 -0.04 1.79 1.98 1q56A12 LYS 33 HG2 0.01 -0.02 0.16 -0.04 1.46 1.56 1q56A12 LYS 33 HG3 0.01 0.03 -0.04 -0.04 1.46 1.42 1q56A12 LYS 33 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1q56A12 LYS 33 HD3 0.00 0.00 0.03 -0.04 1.68 1.68 1q56A12 LYS 33 HE2 0.00 -0.01 0.04 -0.04 2.99 2.98 1q56A12 LYS 33 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1q56A12 SER 34 H 0.02 0.27 -0.13 -0.55 8.46 8.07 1q56A12 SER 34 HA 0.02 0.00 0.35 -0.75 4.49 4.11 1q56A12 SER 34 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 1q56A12 SER 34 HB3 0.01 -0.02 -0.66 -0.04 3.93 3.23 1q56A12 GLU 35 H 0.01 0.58 -0.50 -0.55 8.60 8.14 1q56A12 GLU 35 HA 0.01 0.04 0.39 -0.75 4.29 3.98 1q56A12 GLU 35 HB2 0.01 0.07 0.13 -0.04 2.09 2.26 1q56A12 GLU 35 HB3 0.01 -0.04 -0.06 -0.04 1.99 1.85 1q56A12 GLU 35 HG2 0.01 0.04 0.13 -0.04 2.34 2.47 1q56A12 GLU 35 HG3 0.01 -0.01 0.08 -0.04 2.34 2.37 1q56A12 LYS 36 H 0.01 0.21 0.16 -0.55 8.42 8.25 1q56A12 LYS 36 HA 0.01 0.11 0.51 -0.75 4.32 4.20 1q56A12 LYS 36 HB2 0.02 -0.21 0.11 -0.04 1.87 1.75 1q56A12 LYS 36 HB3 0.02 0.16 -0.25 -0.04 1.79 1.68 1q56A12 LYS 36 HG2 0.02 0.01 -0.09 -0.04 1.46 1.35 1q56A12 LYS 36 HG3 0.02 -0.04 -0.08 -0.04 1.46 1.32 1q56A12 LYS 36 HD2 0.02 0.19 -0.18 -0.04 1.69 1.67 1q56A12 LYS 36 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 1q56A12 LYS 36 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 1q56A12 LYS 36 HE3 0.03 -0.07 -0.08 -0.04 2.99 2.83 1q56A12 ALA 37 H 0.02 0.01 0.05 -0.55 8.40 7.94 1q56A12 ALA 37 HA 0.02 -0.04 0.21 -0.75 4.34 3.77 1q56A12 ALA 37 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.31 1q56A12 LEU 38 H 0.01 0.05 0.06 -0.55 8.37 7.94 1q56A12 LEU 38 HA -0.00 0.20 0.61 -0.75 4.35 4.40 1q56A12 LEU 38 HB2 -0.00 -0.02 0.05 -0.04 1.64 1.63 1q56A12 LEU 38 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 1q56A12 LEU 38 HG -0.01 0.07 0.01 -0.04 1.64 1.67 1q56A12 LEU 38 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.90 1q56A12 LEU 38 HD23 0.01 -0.03 -0.35 -0.04 0.89 0.48 1q56A12 GLN 39 H -0.01 0.13 0.17 -0.55 8.47 8.22 1q56A12 GLN 39 HA 0.00 0.17 0.70 -0.75 4.36 4.48 1q56A12 GLN 39 HB2 0.00 0.03 0.09 -0.04 2.15 2.23 1q56A12 GLN 39 HB3 -0.00 0.01 0.09 -0.04 2.02 2.07 1q56A12 GLN 39 HG2 -0.00 -0.17 0.20 -0.04 2.40 2.38 1q56A12 GLN 39 HG3 0.01 0.05 -0.13 -0.04 2.39 2.27 1q56A12 GLN 39 HE21 -0.01 -0.06 0.09 -0.04 6.97 6.95 1q56A12 GLN 39 HE22 -0.02 0.01 0.04 -0.04 7.69 7.68 1q56A12 SER 40 H -0.01 0.02 0.06 -0.55 8.46 7.98 1q56A12 SER 40 HA -0.05 0.15 0.64 -0.75 4.49 4.48 1q56A12 SER 40 HB2 0.03 0.28 0.17 -0.04 3.95 4.38 1q56A12 SER 40 HB3 0.03 -0.09 -0.42 -0.04 3.93 3.41 1q56A12 ASN 41 H -0.18 0.19 0.22 -0.55 8.53 8.21 1q56A12 ASN 41 HA -0.13 0.13 0.85 -0.75 4.76 4.86 1q56A12 ASN 41 HB2 -0.23 -0.04 0.11 -0.04 2.88 2.67 1q56A12 ASN 41 HB3 -0.83 0.03 -0.05 -0.04 2.79 1.90 1q56A12 ASN 41 HD21 0.16 0.36 0.13 -0.04 7.03 7.64 1q56A12 ASN 41 HD22 0.42 -0.06 -0.04 -0.04 7.74 8.02 1q56A12 HIS 42 H -0.27 0.14 0.26 -0.55 8.41 7.99 1q56A12 HIS 42 HA -0.31 0.38 1.18 -0.75 4.63 5.13 1q56A12 HIS 42 HB2 -0.15 -0.09 0.18 -0.04 3.26 3.17 1q56A12 HIS 42 HB3 -0.10 -0.01 0.02 -0.04 3.20 3.06 1q56A12 HIS 42 HD2 -0.08 -0.01 -0.05 -0.04 6.97 6.79 1q56A12 HIS 42 HE1 -0.04 0.02 -0.15 -0.04 7.75 7.54 1q56A12 PHE 43 H -0.11 0.58 0.39 -0.55 8.34 8.65 1q56A12 PHE 43 HA 0.01 0.21 1.09 -0.75 4.62 5.18 1q56A12 PHE 43 HB2 -0.03 -0.02 0.12 -0.04 3.15 3.18 1q56A12 PHE 43 HB3 -0.02 0.00 -0.06 -0.04 3.06 2.95 1q56A12 PHE 43 HD2 -0.04 0.04 0.04 -0.04 7.28 7.28 1q56A12 PHE 43 HE2 -0.07 -0.01 -0.09 -0.04 7.38 7.17 1q56A12 PHE 43 HZ -0.06 0.01 -0.11 -0.04 7.32 7.12 1q56A12 GLU 44 H 0.16 0.76 0.43 -0.55 8.60 9.40 1q56A12 GLU 44 HA 0.08 0.33 1.10 -0.75 4.29 5.05 1q56A12 GLU 44 HB2 0.10 -0.12 0.15 -0.04 2.09 2.18 1q56A12 GLU 44 HB3 0.18 0.07 0.15 -0.04 1.99 2.35 1q56A12 GLU 44 HG2 0.07 0.10 0.04 -0.04 2.34 2.50 1q56A12 GLU 44 HG3 0.09 -0.08 -0.78 -0.04 2.34 1.53 1q56A12 LEU 45 H 0.18 0.41 0.39 -0.55 8.37 8.81 1q56A12 LEU 45 HA 0.09 0.40 0.64 -0.75 4.35 4.72 1q56A12 LEU 45 HB2 0.06 -0.00 -0.02 -0.04 1.64 1.63 1q56A12 LEU 45 HB3 0.04 0.18 -0.02 -0.04 1.64 1.80 1q56A12 LEU 45 HG 0.07 -0.05 -0.08 -0.04 1.64 1.54 1q56A12 LEU 45 HD13 -0.02 -0.01 -0.24 -0.04 0.93 0.61 1q56A12 LEU 45 HD23 0.05 0.04 -0.49 -0.04 0.89 0.45 1q56A12 SER 46 H 0.12 0.61 0.33 -0.55 8.46 8.97 1q56A12 SER 46 HA 0.26 0.20 1.12 -0.75 4.49 5.31 1q56A12 SER 46 HB2 0.09 -0.13 0.01 -0.04 3.95 3.88 1q56A12 SER 46 HB3 0.22 0.26 0.14 -0.04 3.93 4.51 1q56A12 ILE 47 H 0.30 0.31 0.30 -0.55 8.25 8.61 1q56A12 ILE 47 HA 0.26 0.23 1.00 -0.75 4.18 4.92 1q56A12 ILE 47 HB -0.09 -0.01 -0.01 -0.04 1.89 1.74 1q56A12 ILE 47 HG12 -0.01 -0.01 -0.06 -0.04 1.49 1.36 1q56A12 ILE 47 HG13 -0.11 -0.10 -0.38 -0.04 1.21 0.58 1q56A12 ILE 47 HG23 -0.00 0.02 -0.49 -0.04 0.93 0.41 1q56A12 ILE 47 HD13 -0.30 -0.01 -0.21 -0.04 0.88 0.32 1q56A12 LYS 48 H -0.24 0.69 0.26 -0.55 8.42 8.57 1q56A12 LYS 48 HA -0.39 0.33 0.75 -0.75 4.32 4.26 1q56A12 LYS 48 HB2 -1.23 -0.01 -0.03 -0.04 1.87 0.56 1q56A12 LYS 48 HB3 -0.41 -0.08 0.23 -0.04 1.79 1.49 1q56A12 LYS 48 HG2 -0.44 0.10 -0.13 -0.04 1.46 0.95 1q56A12 LYS 48 HG3 -0.69 0.03 -0.55 -0.04 1.46 0.20 1q56A12 LYS 48 HD2 -3.66 -0.04 -0.26 -0.04 1.69 -2.31 1q56A12 LYS 48 HD3 -1.12 -0.08 -0.15 -0.04 1.68 0.30 1q56A12 LYS 48 HE2 -0.34 0.19 -0.01 -0.04 2.99 2.79 1q56A12 LYS 48 HE3 -0.42 -0.07 -0.03 -0.04 2.99 2.43 1q56A12 THR 49 H -0.05 0.25 -0.02 -0.55 8.28 7.92 1q56A12 THR 49 HA 0.57 0.03 0.34 -0.75 4.39 4.58 1q56A12 THR 49 HB 0.03 -0.09 -0.22 -0.04 4.32 4.01 1q56A12 THR 49 HG23 -0.05 -0.02 -0.18 -0.04 1.22 0.93 1q56A12 GLU 50 H 0.15 -0.01 0.17 -0.55 8.60 8.37 1q56A12 GLU 50 HA -0.02 0.16 0.77 -0.75 4.29 4.44 1q56A12 GLU 50 HB2 -0.09 0.07 0.11 -0.04 2.09 2.15 1q56A12 GLU 50 HB3 -0.06 -0.03 0.16 -0.04 1.99 2.02 1q56A12 GLU 50 HG2 -0.13 -0.22 -0.03 -0.04 2.34 1.92 1q56A12 GLU 50 HG3 -0.17 -0.06 -0.06 -0.04 2.34 2.01 1q56A12 ALA 51 H 0.07 -0.17 0.02 -0.55 8.40 7.78 1q56A12 ALA 51 HA 0.01 0.31 0.91 -0.75 4.34 4.81 1q56A12 ALA 51 HB3 0.04 -0.01 0.11 -0.04 1.41 1.52 1q56A12 THR 52 H 0.06 0.15 0.11 -0.55 8.28 8.06 1q56A12 THR 52 HA -0.00 -0.04 0.28 -0.75 4.39 3.87 1q56A12 THR 52 HB 0.04 -0.20 -0.08 -0.04 4.32 4.04 1q56A12 THR 52 HG23 0.00 -0.00 0.08 -0.04 1.22 1.26 1q56A12 GLN 53 H 0.05 0.14 0.12 -0.55 8.47 8.24 1q56A12 GLN 53 HA 0.06 0.49 0.93 -0.75 4.36 5.09 1q56A12 GLN 53 HB2 0.05 -0.07 -0.06 -0.04 2.15 2.02 1q56A12 GLN 53 HB3 0.05 0.10 0.04 -0.04 2.02 2.17 1q56A12 GLN 53 HG2 0.07 -0.07 -0.09 -0.04 2.40 2.26 1q56A12 GLN 53 HG3 0.08 0.20 0.25 -0.04 2.39 2.88 1q56A12 GLN 53 HE21 0.06 -0.12 0.00 -0.04 6.97 6.87 1q56A12 GLN 53 HE22 0.05 0.09 0.06 -0.04 7.69 7.84 1q56A12 GLY 54 H 0.05 0.37 0.25 -0.55 8.43 8.55 1q56A12 GLY 54 HA2 0.03 0.67 0.52 -0.51 4.01 4.72 1q56A12 GLY 54 HA3 0.10 0.01 0.39 -0.51 4.01 4.00 1q56A12 LEU 55 H -0.18 0.53 0.05 -0.55 8.37 8.22 1q56A12 LEU 55 HA -0.29 -0.10 0.72 -0.75 4.35 3.92 1q56A12 LEU 55 HB2 -2.21 -0.02 -0.09 -0.04 1.64 -0.72 1q56A12 LEU 55 HB3 -0.98 0.13 -0.02 -0.04 1.64 0.73 1q56A12 LEU 55 HG -0.18 -0.10 -0.40 -0.04 1.64 0.92 1q56A12 LEU 55 HD13 -0.07 -0.03 -0.26 -0.04 0.93 0.53 1q56A12 LEU 55 HD23 -0.27 0.05 -0.18 -0.04 0.89 0.44 1q56A12 ILE 56 H -0.12 0.53 0.46 -0.55 8.25 8.57 1q56A12 ILE 56 HA -0.10 0.04 0.66 -0.75 4.18 4.03 1q56A12 ILE 56 HB -0.12 0.08 0.03 -0.04 1.89 1.84 1q56A12 ILE 56 HG12 -0.49 -0.10 -0.20 -0.04 1.49 0.66 1q56A12 ILE 56 HG13 -0.19 -0.11 0.13 -0.04 1.21 1.00 1q56A12 ILE 56 HG23 -0.35 -0.03 -0.11 -0.04 0.93 0.41 1q56A12 ILE 56 HD13 -0.15 -0.06 -0.37 -0.04 0.88 0.26 1q56A12 LEU 57 H 0.01 0.12 0.11 -0.55 8.37 8.05 1q56A12 LEU 57 HA 0.16 0.19 0.79 -0.75 4.35 4.73 1q56A12 LEU 57 HB2 -0.02 0.05 -0.48 -0.04 1.64 1.14 1q56A12 LEU 57 HB3 -0.01 -0.09 -0.11 -0.04 1.64 1.38 1q56A12 LEU 57 HG 0.04 0.40 0.25 -0.04 1.64 2.28 1q56A12 LEU 57 HD13 -0.16 -0.01 -0.16 -0.04 0.93 0.56 1q56A12 LEU 57 HD23 -0.14 -0.09 -0.25 -0.04 0.89 0.38 1q56A12 TRP 58 H 0.30 0.60 0.14 -0.55 7.97 8.47 1q56A12 TRP 58 HA 0.05 0.09 0.54 -0.75 4.62 4.55 1q56A12 TRP 58 HB2 0.04 0.02 -0.13 -0.04 3.23 3.12 1q56A12 TRP 58 HB3 0.08 -0.02 -0.13 -0.04 3.23 3.11 1q56A12 TRP 58 HD1 -0.56 -0.07 -0.08 -0.04 7.22 6.48 1q56A12 TRP 58 HE1 -0.67 -0.04 -0.18 -0.04 10.20 9.26 1q56A12 TRP 58 HE3 -0.04 -0.06 -0.16 -0.04 7.59 7.28 1q56A12 TRP 58 HZ2 -0.05 -0.14 -0.21 -0.04 7.44 7.00 1q56A12 TRP 58 HZ3 -0.26 -0.10 -0.10 -0.04 7.13 6.63 1q56A12 TRP 58 HH2 0.20 -0.06 -0.28 -0.04 7.19 7.02 1q56A12 SER 59 H -0.42 0.83 0.21 -0.55 8.46 8.54 1q56A12 SER 59 HA -0.10 0.08 0.80 -0.75 4.49 4.51 1q56A12 SER 59 HB2 -0.21 0.00 0.04 -0.04 3.95 3.74 1q56A12 SER 59 HB3 -0.10 0.21 0.27 -0.04 3.93 4.27 1q56A12 GLY 60 H -0.11 0.26 0.06 -0.55 8.43 8.10 1q56A12 GLY 60 HA2 -0.12 0.06 0.39 -0.51 4.01 3.83 1q56A12 GLY 60 HA3 -0.21 0.19 0.49 -0.51 4.01 3.97 1q56A12 LYS 61 H 0.02 0.23 -0.02 -0.55 8.42 8.10 1q56A12 LYS 61 HA 0.07 -0.00 0.34 -0.75 4.32 3.97 1q56A12 LYS 61 HB2 0.03 -0.18 0.29 -0.04 1.87 1.98 1q56A12 LYS 61 HB3 0.03 0.34 -0.66 -0.04 1.79 1.46 1q56A12 LYS 61 HG2 0.04 -0.11 -0.06 -0.04 1.46 1.28 1q56A12 LYS 61 HG3 0.04 0.03 -0.00 -0.04 1.46 1.49 1q56A12 LYS 61 HD2 0.06 0.07 -0.40 -0.04 1.69 1.39 1q56A12 LYS 61 HD3 0.06 -0.03 0.02 -0.04 1.68 1.69 1q56A12 LYS 61 HE2 0.05 0.06 0.02 -0.04 2.99 3.07 1q56A12 LYS 61 HE3 0.04 -0.07 -0.00 -0.04 2.99 2.91 1q56A12 GLY 62 H 0.13 0.19 -0.04 -0.55 8.43 8.17 1q56A12 GLY 62 HA2 0.09 0.05 0.34 -0.51 4.01 3.97 1q56A12 GLY 62 HA3 0.08 0.12 0.71 -0.51 4.01 4.40 1q56A12 LEU 63 H 0.11 0.12 0.04 -0.55 8.37 8.10 1q56A12 LEU 63 HA 0.13 0.28 0.86 -0.75 4.35 4.87 1q56A12 LEU 63 HB2 0.09 0.01 -0.05 -0.04 1.64 1.65 1q56A12 LEU 63 HB3 0.11 -0.02 -0.08 -0.04 1.64 1.61 1q56A12 LEU 63 HG 0.08 -0.05 0.08 -0.04 1.64 1.71 1q56A12 LEU 63 HD13 0.07 0.00 -0.15 -0.04 0.93 0.82 1q56A12 LEU 63 HD23 0.06 0.02 -0.05 -0.04 0.89 0.88 1q56A12 GLU 64 H 0.11 0.21 0.03 -0.55 8.60 8.40 1q56A12 GLU 64 HA 0.20 0.16 0.58 -0.75 4.29 4.47 1q56A12 GLU 64 HB2 -0.01 0.03 0.15 -0.04 2.09 2.21 1q56A12 GLU 64 HB3 0.08 0.01 0.05 -0.04 1.99 2.09 1q56A12 GLU 64 HG2 0.06 -0.00 0.04 -0.04 2.34 2.39 1q56A12 GLU 64 HG3 0.05 0.02 -0.14 -0.04 2.34 2.24 1q56A12 ARG 65 H 0.24 0.10 -0.68 -0.55 8.46 7.57 1q56A12 ARG 65 HA 0.27 0.10 0.27 -0.75 4.34 4.22 1q56A12 ARG 65 HB2 0.12 0.01 0.12 -0.04 1.90 2.11 1q56A12 ARG 65 HB3 0.07 0.22 -0.00 -0.04 1.80 2.04 1q56A12 ARG 65 HG2 0.12 -0.26 -0.48 -0.04 1.67 1.01 1q56A12 ARG 65 HG3 0.09 0.03 -0.19 -0.04 1.67 1.56 1q56A12 ARG 65 HD2 0.04 0.11 -0.23 -0.04 3.22 3.10 1q56A12 ARG 65 HD3 0.06 -0.05 -0.14 -0.04 3.22 3.05 1q56A12 SER 66 H 0.35 0.17 0.04 -0.55 8.46 8.48 1q56A12 SER 66 HA 0.13 0.23 0.92 -0.75 4.49 5.01 1q56A12 SER 66 HB2 0.09 0.09 -0.01 -0.04 3.95 4.07 1q56A12 SER 66 HB3 0.13 -0.22 -0.01 -0.04 3.93 3.80 1q56A12 ASP 67 H 0.00 0.16 0.02 -0.55 8.40 8.03 1q56A12 ASP 67 HA -0.03 0.04 0.41 -0.75 4.63 4.30 1q56A12 ASP 67 HB2 0.02 -0.02 -0.02 -0.04 2.71 2.65 1q56A12 ASP 67 HB3 -0.01 0.11 -0.23 -0.04 2.70 2.53 1q56A12 TYR 68 H 0.09 0.84 0.14 -0.55 8.29 8.81 1q56A12 TYR 68 HA 0.26 0.24 0.71 -0.75 4.56 5.01 1q56A12 TYR 68 HB2 0.03 -0.26 0.16 -0.04 3.06 2.95 1q56A12 TYR 68 HB3 0.09 0.01 0.01 -0.04 2.98 3.05 1q56A12 TYR 68 HD2 0.16 0.14 -0.61 -0.04 7.15 6.79 1q56A12 TYR 68 HE2 0.14 0.03 -0.23 -0.04 6.85 6.75 1q56A12 ILE 69 H -0.28 0.56 -0.07 -0.55 8.25 7.92 1q56A12 ILE 69 HA 0.11 0.27 0.80 -0.75 4.18 4.61 1q56A12 ILE 69 HB -0.23 -0.02 0.03 -0.04 1.89 1.63 1q56A12 ILE 69 HG12 -0.02 -0.02 -0.25 -0.04 1.49 1.17 1q56A12 ILE 69 HG13 0.01 -0.05 -0.16 -0.04 1.21 0.96 1q56A12 ILE 69 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1q56A12 ILE 69 HD13 0.21 0.01 -0.20 -0.04 0.88 0.86 1q56A12 ALA 70 H 0.15 0.60 0.03 -0.55 8.40 8.63 1q56A12 ALA 70 HA 0.12 0.04 0.44 -0.75 4.34 4.18 1q56A12 ALA 70 HB3 0.40 -0.08 0.10 -0.04 1.41 1.79 1q56A12 LEU 71 H 0.10 0.44 0.22 -0.55 8.37 8.59 1q56A12 LEU 71 HA 0.06 0.32 0.82 -0.75 4.35 4.80 1q56A12 LEU 71 HB2 -0.03 -0.11 -0.00 -0.04 1.64 1.46 1q56A12 LEU 71 HB3 -0.03 0.01 -0.05 -0.04 1.64 1.53 1q56A12 LEU 71 HG -0.05 -0.07 -1.10 -0.04 1.64 0.38 1q56A12 LEU 71 HD13 -0.12 -0.00 -0.24 -0.04 0.93 0.53 1q56A12 LEU 71 HD23 0.03 0.01 -0.07 -0.04 0.89 0.83 1q56A12 ALA 72 H 0.13 0.39 0.19 -0.55 8.40 8.56 1q56A12 ALA 72 HA -0.08 -0.07 1.13 -0.75 4.34 4.56 1q56A12 ALA 72 HB3 0.15 0.01 -0.05 -0.04 1.41 1.48 1q56A12 ILE 73 H 0.01 0.51 0.19 -0.55 8.25 8.41 1q56A12 ILE 73 HA 0.05 0.30 0.96 -0.75 4.18 4.74 1q56A12 ILE 73 HB -0.02 -0.08 -0.16 -0.04 1.89 1.59 1q56A12 ILE 73 HG12 -0.10 -0.01 -0.34 -0.04 1.49 1.00 1q56A12 ILE 73 HG13 -0.14 -0.06 -0.57 -0.04 1.21 0.41 1q56A12 ILE 73 HG23 -0.02 0.03 -0.44 -0.04 0.93 0.47 1q56A12 ILE 73 HD13 -0.32 -0.02 -0.27 -0.04 0.88 0.23 1q56A12 VAL 74 H 0.11 1.02 0.38 -0.55 8.24 9.21 1q56A12 VAL 74 HA 0.08 0.02 0.94 -0.75 4.13 4.43 1q56A12 VAL 74 HB 0.10 -0.03 -0.12 -0.04 2.12 2.03 1q56A12 VAL 74 HG13 0.10 0.02 0.00 -0.04 0.97 1.05 1q56A12 VAL 74 HG23 0.06 -0.01 -0.06 -0.04 0.95 0.90 1q56A12 ASP 75 H 0.08 0.12 0.10 -0.55 8.40 8.15 1q56A12 ASP 75 HA 0.09 0.03 0.33 -0.75 4.63 4.33 1q56A12 ASP 75 HB2 0.15 0.30 -0.06 -0.04 2.71 3.06 1q56A12 ASP 75 HB3 0.12 0.02 0.19 -0.04 2.70 2.99 1q56A12 GLY 76 H 0.08 0.29 -0.41 -0.55 8.43 7.84 1q56A12 GLY 76 HA2 -0.05 -0.14 0.35 -0.51 4.01 3.66 1q56A12 GLY 76 HA3 -0.05 0.19 0.70 -0.51 4.01 4.33 1q56A12 PHE 77 H 0.19 0.36 -0.18 -0.55 8.34 8.16 1q56A12 PHE 77 HA -0.00 0.12 0.93 -0.75 4.62 4.91 1q56A12 PHE 77 HB2 0.01 0.15 0.11 -0.04 3.15 3.37 1q56A12 PHE 77 HB3 0.01 0.01 0.09 -0.04 3.06 3.13 1q56A12 PHE 77 HD2 0.00 0.06 -0.32 -0.04 7.28 6.99 1q56A12 PHE 77 HE2 0.00 -0.04 -0.39 -0.04 7.38 6.91 1q56A12 PHE 77 HZ 0.00 -0.02 -0.13 -0.04 7.32 7.13 1q56A12 VAL 78 H 0.04 0.13 0.14 -0.55 8.24 8.00 1q56A12 VAL 78 HA 0.02 0.16 0.66 -0.75 4.13 4.22 1q56A12 VAL 78 HB 0.02 0.01 -0.06 -0.04 2.12 2.04 1q56A12 VAL 78 HG13 -0.05 0.02 -0.18 -0.04 0.97 0.71 1q56A12 VAL 78 HG23 -0.06 -0.02 -0.07 -0.04 0.95 0.76 1q56A12 GLN 79 H 0.05 0.32 0.15 -0.55 8.47 8.44 1q56A12 GLN 79 HA 0.07 0.21 0.27 -0.75 4.36 4.15 1q56A12 GLN 79 HB2 0.09 -0.04 -0.33 -0.04 2.15 1.82 1q56A12 GLN 79 HB3 0.09 0.15 -0.30 -0.04 2.02 1.92 1q56A12 GLN 79 HG2 0.11 0.02 -0.41 -0.04 2.40 2.08 1q56A12 GLN 79 HG3 0.11 -0.08 0.13 -0.04 2.39 2.51 1q56A12 GLN 79 HE21 0.20 0.05 -0.18 -0.04 6.97 7.00 1q56A12 GLN 79 HE22 0.20 -0.21 -0.08 -0.04 7.69 7.56 1q56A12 MET 80 H 0.06 0.49 -0.12 -0.55 8.47 8.35 1q56A12 MET 80 HA 0.08 0.13 0.62 -0.75 4.52 4.59 1q56A12 MET 80 HB2 0.04 -0.01 0.06 -0.04 2.15 2.20 1q56A12 MET 80 HB3 0.05 -0.02 0.13 -0.04 2.03 2.15 1q56A12 MET 80 HG2 0.10 0.11 -0.11 -0.04 2.63 2.70 1q56A12 MET 80 HG3 0.06 0.01 -0.04 -0.04 2.56 2.55 1q56A12 MET 80 HE3 -0.11 -0.05 -0.26 -0.04 2.10 1.64 1q56A12 MET 81 H 0.12 0.27 0.14 -0.55 8.47 8.45 1q56A12 MET 81 HA 0.09 0.15 0.27 -0.75 4.52 4.28 1q56A12 MET 81 HB2 0.16 -0.04 0.00 -0.04 2.15 2.23 1q56A12 MET 81 HB3 0.13 -0.04 -0.00 -0.04 2.03 2.07 1q56A12 MET 81 HG2 -0.11 -0.02 -0.16 -0.04 2.63 2.29 1q56A12 MET 81 HG3 0.07 0.02 -0.23 -0.04 2.56 2.38 1q56A12 MET 81 HE3 0.27 -0.01 -0.12 -0.04 2.10 2.20 1q56A12 TYR 82 H 0.12 0.16 0.21 -0.55 8.29 8.23 1q56A12 TYR 82 HA 0.07 0.47 0.94 -0.75 4.56 5.28 1q56A12 TYR 82 HB2 0.06 0.05 -0.16 -0.04 3.06 2.98 1q56A12 TYR 82 HB3 0.02 0.13 -0.03 -0.04 2.98 3.07 1q56A12 TYR 82 HD2 0.01 0.05 -0.16 -0.04 7.15 7.00 1q56A12 TYR 82 HE2 -0.02 0.05 -0.35 -0.04 6.85 6.49 1q56A12 ASP 83 H 0.16 0.40 0.13 -0.55 8.40 8.54 1q56A12 ASP 83 HA -0.30 0.31 0.78 -0.75 4.63 4.67 1q56A12 ASP 83 HB2 -0.16 -0.05 -0.94 -0.04 2.71 1.52 1q56A12 ASP 83 HB3 0.08 0.04 -0.11 -0.04 2.70 2.66 1q56A12 LEU 84 H -0.20 -0.07 0.20 -0.55 8.37 7.75 1q56A12 LEU 84 HA -0.05 0.14 0.87 -0.75 4.35 4.56 1q56A12 LEU 84 HB2 -0.02 0.09 -0.05 -0.04 1.64 1.63 1q56A12 LEU 84 HB3 0.05 0.08 -0.10 -0.04 1.64 1.63 1q56A12 LEU 84 HG -0.14 -0.27 0.22 -0.04 1.64 1.41 1q56A12 LEU 84 HD13 -0.00 0.03 0.01 -0.04 0.93 0.92 1q56A12 LEU 84 HD23 -0.34 0.02 -0.18 -0.04 0.89 0.36 1q56A12 GLY 85 H -0.14 -0.16 0.28 -0.55 8.43 7.86 1q56A12 GLY 85 HA2 -0.08 0.27 0.91 -0.51 4.01 4.60 1q56A12 GLY 85 HA3 -0.08 0.04 0.40 -0.51 4.01 3.86 1q56A12 SER 86 H -0.17 -0.29 0.17 -0.55 8.46 7.62 1q56A12 SER 86 HA -0.26 0.08 0.23 -0.75 4.49 3.79 1q56A12 SER 86 HB2 -0.08 -0.10 -0.61 -0.04 3.95 3.13 1q56A12 SER 86 HB3 -0.06 0.00 -0.02 -0.04 3.93 3.82 1q56A12 LYS 87 H -0.13 -0.18 0.18 -0.55 8.42 7.73 1q56A12 LYS 87 HA -0.04 0.30 0.85 -0.75 4.32 4.68 1q56A12 LYS 87 HB2 -0.10 -0.06 0.29 -0.04 1.87 1.96 1q56A12 LYS 87 HB3 -0.05 0.12 0.08 -0.04 1.79 1.90 1q56A12 LYS 87 HG2 -0.06 -0.05 -0.21 -0.04 1.46 1.09 1q56A12 LYS 87 HG3 -0.07 -0.08 0.13 -0.04 1.46 1.39 1q56A12 LYS 87 HD2 -0.04 -0.00 0.06 -0.04 1.69 1.66 1q56A12 LYS 87 HD3 -0.03 0.08 0.01 -0.04 1.68 1.69 1q56A12 LYS 87 HE2 -0.03 -0.00 -0.09 -0.04 2.99 2.83 1q56A12 LYS 87 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1q56A12 PRO 88 HA -0.04 -0.04 0.10 -0.51 4.44 3.96 1q56A12 PRO 88 HB2 -0.05 0.03 -0.15 -0.04 2.28 2.07 1q56A12 PRO 88 HB3 0.16 -0.01 -0.05 -0.04 2.02 2.09 1q56A12 PRO 88 HG2 0.04 0.04 0.08 -0.04 2.03 2.16 1q56A12 PRO 88 HG3 0.05 0.05 0.01 -0.04 2.03 2.11 1q56A12 PRO 88 HD2 0.02 0.12 0.28 -0.04 3.68 4.06 1q56A12 PRO 88 HD3 0.03 0.32 -0.03 -0.04 3.65 3.94 1q56A12 VAL 89 H -0.09 0.20 -0.01 -0.55 8.24 7.79 1q56A12 VAL 89 HA -0.02 0.12 0.58 -0.75 4.13 4.07 1q56A12 VAL 89 HB -0.17 0.16 0.17 -0.04 2.12 2.24 1q56A12 VAL 89 HG13 0.18 -0.04 -0.00 -0.04 0.97 1.07 1q56A12 VAL 89 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.86 1q56A12 VAL 90 H 0.02 0.21 0.03 -0.55 8.24 7.96 1q56A12 VAL 90 HA 0.07 0.15 0.38 -0.75 4.13 3.97 1q56A12 VAL 90 HB 0.06 0.03 -0.09 -0.04 2.12 2.07 1q56A12 VAL 90 HG13 0.03 0.01 0.11 -0.04 0.97 1.08 1q56A12 VAL 90 HG23 0.07 -0.02 -0.18 -0.04 0.95 0.78 1q56A12 LEU 91 H 0.06 0.51 -0.22 -0.55 8.37 8.18 1q56A12 LEU 91 HA 0.02 0.10 0.44 -0.75 4.35 4.16 1q56A12 LEU 91 HB2 0.01 -0.19 0.19 -0.04 1.64 1.61 1q56A12 LEU 91 HB3 -0.00 0.24 0.02 -0.04 1.64 1.86 1q56A12 LEU 91 HG 0.07 0.12 -0.13 -0.04 1.64 1.66 1q56A12 LEU 91 HD13 -0.01 -0.07 -0.30 -0.04 0.93 0.51 1q56A12 LEU 91 HD23 0.02 0.01 -0.51 -0.04 0.89 0.38 1q56A12 ARG 92 H 0.03 0.40 0.15 -0.55 8.46 8.49 1q56A12 ARG 92 HA 0.07 0.10 0.54 -0.75 4.34 4.29 1q56A12 ARG 92 HB2 0.00 -0.02 0.04 -0.04 1.90 1.88 1q56A12 ARG 92 HB3 0.06 0.01 0.16 -0.04 1.80 1.99 1q56A12 ARG 92 HG2 0.05 -0.11 -0.05 -0.04 1.67 1.52 1q56A12 ARG 92 HG3 0.02 0.01 0.06 -0.04 1.67 1.71 1q56A12 ARG 92 HD2 0.06 0.04 0.02 -0.04 3.22 3.31 1q56A12 ARG 92 HD3 0.09 -0.04 -0.08 -0.04 3.22 3.14 1q56A12 SER 93 H 0.16 0.31 0.18 -0.55 8.46 8.56 1q56A12 SER 93 HA 0.08 0.12 0.68 -0.75 4.49 4.62 1q56A12 SER 93 HB2 0.08 -0.03 0.04 -0.04 3.95 4.01 1q56A12 SER 93 HB3 0.20 -0.05 0.21 -0.04 3.93 4.26 1q56A12 THR 94 H 0.10 0.11 0.18 -0.55 8.28 8.12 1q56A12 THR 94 HA 0.04 0.20 0.72 -0.75 4.39 4.60 1q56A12 THR 94 HB 0.06 -0.03 0.11 -0.04 4.32 4.42 1q56A12 THR 94 HG23 0.00 0.01 0.03 -0.04 1.22 1.23 1q56A12 VAL 95 H 0.23 0.00 -0.14 -0.55 8.24 7.78 1q56A12 VAL 95 HA 0.18 0.23 0.90 -0.75 4.13 4.68 1q56A12 VAL 95 HB 0.05 -0.09 0.09 -0.04 2.12 2.13 1q56A12 VAL 95 HG13 0.03 0.06 0.06 -0.04 0.97 1.07 1q56A12 VAL 95 HG23 0.07 0.03 -0.17 -0.04 0.95 0.84 1q56A12 PRO 96 HA -1.16 0.20 0.49 -0.51 4.44 3.47 1q56A12 PRO 96 HB2 -0.21 -0.01 -0.06 -0.04 2.28 1.96 1q56A12 PRO 96 HB3 -0.23 0.07 0.10 -0.04 2.02 1.91 1q56A12 PRO 96 HG2 -0.08 0.02 0.04 -0.04 2.03 1.98 1q56A12 PRO 96 HG3 -0.02 0.06 0.06 -0.04 2.03 2.10 1q56A12 PRO 96 HD2 0.02 0.08 0.24 -0.04 3.68 3.98 1q56A12 PRO 96 HD3 0.12 0.19 0.18 -0.04 3.65 4.10 1q56A12 ILE 97 H -0.41 0.22 0.28 -0.55 8.25 7.79 1q56A12 ILE 97 HA -0.11 0.23 0.84 -0.75 4.18 4.39 1q56A12 ILE 97 HB -0.14 0.09 -0.15 -0.04 1.89 1.64 1q56A12 ILE 97 HG12 -0.12 -0.09 -0.17 -0.04 1.49 1.06 1q56A12 ILE 97 HG13 -0.08 -0.01 0.09 -0.04 1.21 1.17 1q56A12 ILE 97 HG23 -0.19 0.08 -0.15 -0.04 0.93 0.63 1q56A12 ILE 97 HD13 -0.06 0.01 -0.09 -0.04 0.88 0.70 1q56A12 ASN 98 H -0.20 0.11 0.12 -0.55 8.53 8.02 1q56A12 ASN 98 HA -0.04 -0.09 0.21 -0.75 4.76 4.09 1q56A12 ASN 98 HB2 -0.03 0.20 -0.10 -0.04 2.88 2.91 1q56A12 ASN 98 HB3 -0.06 -0.16 -0.07 -0.04 2.79 2.45 1q56A12 ASN 98 HD21 -0.06 0.02 0.04 -0.04 7.03 6.99 1q56A12 ASN 98 HD22 -0.05 0.05 0.16 -0.04 7.74 7.87 1q56A12 THR 99 H -0.06 0.61 0.09 -0.55 8.28 8.37 1q56A12 THR 99 HA -0.08 0.22 0.72 -0.75 4.39 4.50 1q56A12 THR 99 HB -0.16 -0.02 -0.37 -0.04 4.32 3.73 1q56A12 THR 99 HG23 -0.19 -0.04 -0.16 -0.04 1.22 0.79 1q56A12 ASN 100 H -0.02 0.17 0.08 -0.55 8.53 8.21 1q56A12 ASN 100 HA -0.07 0.12 0.30 -0.75 4.76 4.35 1q56A12 ASN 100 HB2 0.07 0.09 -0.65 -0.04 2.88 2.34 1q56A12 ASN 100 HB3 0.02 -0.03 0.21 -0.04 2.79 2.95 1q56A12 ASN 100 HD21 -0.04 -0.02 0.02 -0.04 7.03 6.95 1q56A12 ASN 100 HD22 -0.03 -0.02 0.03 -0.04 7.74 7.68 1q56A12 HIS 101 H 0.08 -0.03 -0.38 -0.55 8.41 7.53 1q56A12 HIS 101 HA -0.08 0.18 0.88 -0.75 4.63 4.86 1q56A12 HIS 101 HB2 -0.03 -0.08 -0.05 -0.04 3.26 3.06 1q56A12 HIS 101 HB3 0.02 0.03 -0.10 -0.04 3.20 3.11 1q56A12 HIS 101 HD2 0.02 -0.03 -0.03 -0.04 6.97 6.89 1q56A12 HIS 101 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.64 1q56A12 TRP 102 H 0.12 0.13 0.10 -0.55 7.97 7.78 1q56A12 TRP 102 HA 0.03 0.20 0.45 -0.75 4.62 4.55 1q56A12 TRP 102 HB2 -0.01 -0.03 0.19 -0.04 3.23 3.34 1q56A12 TRP 102 HB3 -0.01 0.01 0.03 -0.04 3.23 3.22 1q56A12 TRP 102 HD1 -0.04 0.02 -0.00 -0.04 7.22 7.15 1q56A12 TRP 102 HE1 -0.02 0.02 -0.12 -0.04 10.20 10.04 1q56A12 TRP 102 HE3 0.01 0.07 -0.18 -0.04 7.59 7.44 1q56A12 TRP 102 HZ2 0.01 -0.04 -0.20 -0.04 7.44 7.17 1q56A12 TRP 102 HZ3 0.02 0.19 -0.61 -0.04 7.13 6.68 1q56A12 TRP 102 HH2 0.04 -0.07 -0.70 -0.04 7.19 6.41 1q56A12 THR 103 H 0.19 0.50 0.52 -0.55 8.28 8.94 1q56A12 THR 103 HA 0.16 0.16 0.76 -0.75 4.39 4.72 1q56A12 THR 103 HB 0.06 -0.05 0.19 -0.04 4.32 4.47 1q56A12 THR 103 HG23 0.06 -0.02 -0.02 -0.04 1.22 1.20 1q56A12 HIS 104 H 0.18 0.18 0.21 -0.55 8.41 8.44 1q56A12 HIS 104 HA 0.08 0.26 1.09 -0.75 4.63 5.31 1q56A12 HIS 104 HB2 0.06 0.05 -0.06 -0.04 3.26 3.26 1q56A12 HIS 104 HB3 0.04 -0.09 0.15 -0.04 3.20 3.26 1q56A12 HIS 104 HD2 0.02 -0.03 0.03 -0.04 6.97 6.94 1q56A12 HIS 104 HE1 0.02 -0.07 0.13 -0.04 7.75 7.78 1q56A12 ILE 105 H 0.21 0.63 0.46 -0.55 8.25 9.00 1q56A12 ILE 105 HA -0.05 0.10 1.07 -0.75 4.18 4.55 1q56A12 ILE 105 HB 0.02 0.01 -0.05 -0.04 1.89 1.83 1q56A12 ILE 105 HG12 0.04 -0.01 -0.51 -0.04 1.49 0.97 1q56A12 ILE 105 HG13 0.09 0.32 -0.06 -0.04 1.21 1.52 1q56A12 ILE 105 HG23 0.00 -0.03 -0.05 -0.04 0.93 0.80 1q56A12 ILE 105 HD13 -0.03 -0.03 -0.21 -0.04 0.88 0.58 1q56A12 LYS 106 H -0.03 0.06 0.27 -0.55 8.42 8.17 1q56A12 LYS 106 HA -0.00 0.33 1.03 -0.75 4.32 4.93 1q56A12 LYS 106 HB2 -0.16 0.10 -0.10 -0.04 1.87 1.67 1q56A12 LYS 106 HB3 -0.03 0.01 -0.05 -0.04 1.79 1.68 1q56A12 LYS 106 HG2 -0.01 0.02 -0.14 -0.04 1.46 1.29 1q56A12 LYS 106 HG3 0.18 -0.04 -0.34 -0.04 1.46 1.22 1q56A12 LYS 106 HD2 0.03 -0.11 -0.01 -0.04 1.69 1.56 1q56A12 LYS 106 HD3 0.01 0.11 0.16 -0.04 1.68 1.91 1q56A12 LYS 106 HE2 -0.10 0.00 -0.06 -0.04 2.99 2.79 1q56A12 LYS 106 HE3 0.05 -0.06 -0.05 -0.04 2.99 2.89 1q56A12 ALA 107 H 0.07 0.34 0.28 -0.55 8.40 8.55 1q56A12 ALA 107 HA -0.06 0.25 0.72 -0.75 4.34 4.50 1q56A12 ALA 107 HB3 0.15 -0.01 -0.04 -0.04 1.41 1.47 1q56A12 TYR 108 H -0.64 0.25 -0.02 -0.55 8.29 7.33 1q56A12 TYR 108 HA -0.67 0.47 1.25 -0.75 4.56 4.86 1q56A12 TYR 108 HB2 -0.60 0.06 -0.01 -0.04 3.06 2.47 1q56A12 TYR 108 HB3 -0.93 -0.05 -0.06 -0.04 2.98 1.90 1q56A12 TYR 108 HD2 -0.17 -0.05 -0.16 -0.04 7.15 6.73 1q56A12 TYR 108 HE2 -0.06 0.03 -0.19 -0.04 6.85 6.59 1q56A12 ARG 109 H -0.41 0.40 0.23 -0.55 8.46 8.13 1q56A12 ARG 109 HA -0.35 0.05 0.78 -0.75 4.34 4.07 1q56A12 ARG 109 HB2 -0.58 0.03 0.04 -0.04 1.90 1.35 1q56A12 ARG 109 HB3 -0.37 -0.21 0.15 -0.04 1.80 1.33 1q56A12 ARG 109 HG2 -0.61 0.13 -0.30 -0.04 1.67 0.85 1q56A12 ARG 109 HG3 -1.87 0.01 -0.17 -0.04 1.67 -0.40 1q56A12 ARG 109 HD2 -0.15 -0.01 -0.62 -0.04 3.22 2.41 1q56A12 ARG 109 HD3 0.01 -0.09 -0.32 -0.04 3.22 2.78 1q56A12 VAL 110 H -0.10 1.01 0.25 -0.55 8.24 8.84 1q56A12 VAL 110 HA -0.02 0.21 1.03 -0.75 4.13 4.59 1q56A12 VAL 110 HB -0.00 0.07 0.23 -0.04 2.12 2.38 1q56A12 VAL 110 HG13 0.02 -0.02 0.02 -0.04 0.97 0.96 1q56A12 VAL 110 HG23 0.06 -0.02 -0.30 -0.04 0.95 0.65 1q56A12 GLN 111 H -0.00 0.26 0.03 -0.55 8.47 8.21 1q56A12 GLN 111 HA 0.05 0.02 0.41 -0.75 4.36 4.08 1q56A12 GLN 111 HB2 0.02 0.12 0.09 -0.04 2.15 2.35 1q56A12 GLN 111 HB3 0.03 -0.04 0.11 -0.04 2.02 2.07 1q56A12 GLN 111 HG2 0.02 0.05 0.15 -0.04 2.40 2.57 1q56A12 GLN 111 HG3 0.01 0.03 -0.10 -0.04 2.39 2.30 1q56A12 GLN 111 HE21 0.01 0.00 0.05 -0.04 6.97 6.99 1q56A12 GLN 111 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63 1q56A12 ARG 112 H 0.16 0.13 -0.02 -0.55 8.46 8.17 1q56A12 ARG 112 HA 0.07 -0.06 0.36 -0.75 4.34 3.95 1q56A12 ARG 112 HB2 0.02 -0.09 -0.14 -0.04 1.90 1.65 1q56A12 ARG 112 HB3 0.04 0.29 -0.47 -0.04 1.80 1.62 1q56A12 ARG 112 HG2 0.02 -0.04 -0.30 -0.04 1.67 1.31 1q56A12 ARG 112 HG3 -0.01 0.02 -0.19 -0.04 1.67 1.45 1q56A12 ARG 112 HD2 0.01 -0.10 -0.06 -0.04 3.22 3.03 1q56A12 ARG 112 HD3 0.02 0.10 0.06 -0.04 3.22 3.36 1q56A12 GLU 113 H 0.07 1.18 0.08 -0.55 8.60 9.39 1q56A12 GLU 113 HA 0.09 0.14 1.00 -0.75 4.29 4.76 1q56A12 GLU 113 HB2 0.02 0.09 0.25 -0.04 2.09 2.41 1q56A12 GLU 113 HB3 0.03 -0.01 0.29 -0.04 1.99 2.26 1q56A12 GLU 113 HG2 0.01 0.18 0.36 -0.04 2.34 2.86 1q56A12 GLU 113 HG3 -0.02 -0.08 -0.03 -0.04 2.34 2.18 1q56A12 GLY 114 H 0.19 0.17 -0.00 -0.55 8.43 8.25 1q56A12 GLY 114 HA2 -0.23 0.00 0.88 -0.51 4.01 4.15 1q56A12 GLY 114 HA3 0.07 0.03 0.23 -0.51 4.01 3.83 1q56A12 SER 115 H -0.42 0.13 -0.04 -0.55 8.46 7.58 1q56A12 SER 115 HA -0.25 0.37 0.92 -0.75 4.49 4.77 1q56A12 SER 115 HB2 -0.63 0.03 -0.18 -0.04 3.95 3.13 1q56A12 SER 115 HB3 -2.20 -0.01 0.06 -0.04 3.93 1.74 1q56A12 LEU 116 H -0.15 0.28 0.11 -0.55 8.37 8.07 1q56A12 LEU 116 HA -0.04 0.31 1.03 -0.75 4.35 4.90 1q56A12 LEU 116 HB2 -0.03 0.01 -0.11 -0.04 1.64 1.47 1q56A12 LEU 116 HB3 -0.00 0.02 0.12 -0.04 1.64 1.74 1q56A12 LEU 116 HG 0.03 -0.04 -0.02 -0.04 1.64 1.56 1q56A12 LEU 116 HD13 0.02 -0.07 -0.12 -0.04 0.93 0.72 1q56A12 LEU 116 HD23 0.02 0.02 0.12 -0.04 0.89 1.01 1q56A12 GLN 117 H 0.03 0.51 0.32 -0.55 8.47 8.78 1q56A12 GLN 117 HA 0.04 0.14 0.59 -0.75 4.36 4.37 1q56A12 GLN 117 HB2 0.18 -0.04 -0.66 -0.04 2.15 1.59 1q56A12 GLN 117 HB3 0.02 -0.02 -0.30 -0.04 2.02 1.67 1q56A12 GLN 117 HG2 0.03 -0.36 -0.29 -0.04 2.40 1.74 1q56A12 GLN 117 HG3 0.06 0.11 -0.23 -0.04 2.39 2.29 1q56A12 GLN 117 HE21 0.09 -0.10 -0.23 -0.04 6.97 6.69 1q56A12 GLN 117 HE22 -0.07 -0.00 -0.13 -0.04 7.69 7.44 1q56A12 VAL 118 H 0.03 0.18 0.09 -0.55 8.24 7.99 1q56A12 VAL 118 HA -0.01 0.21 0.82 -0.75 4.13 4.40 1q56A12 VAL 118 HB 0.04 0.07 0.17 -0.04 2.12 2.36 1q56A12 VAL 118 HG13 0.04 0.00 0.11 -0.04 0.97 1.08 1q56A12 VAL 118 HG23 0.05 -0.05 0.17 -0.04 0.95 1.07 1q56A12 GLY 119 H -0.17 0.25 -0.38 -0.55 8.43 7.58 1q56A12 GLY 119 HA2 -0.24 -0.02 0.27 -0.51 4.01 3.50 1q56A12 GLY 119 HA3 0.06 0.05 0.46 -0.51 4.01 4.07 1q56A12 ASN 120 H 0.00 0.39 0.04 -0.55 8.53 8.41 1q56A12 ASN 120 HA -0.03 0.04 0.17 -0.75 4.76 4.19 1q56A12 ASN 120 HB2 -0.00 0.16 -0.58 -0.04 2.88 2.42 1q56A12 ASN 120 HB3 0.01 -0.04 -0.07 -0.04 2.79 2.64 1q56A12 ASN 120 HD21 -0.06 0.11 0.09 -0.04 7.03 7.13 1q56A12 ASN 120 HD22 -0.09 -0.06 0.00 -0.04 7.74 7.55 1q56A12 GLU 121 H 0.01 0.09 -0.04 -0.55 8.60 8.12 1q56A12 GLU 121 HA 0.02 0.18 0.65 -0.75 4.29 4.38 1q56A12 GLU 121 HB2 0.03 0.05 0.17 -0.04 2.09 2.30 1q56A12 GLU 121 HB3 0.03 -0.12 0.21 -0.04 1.99 2.07 1q56A12 GLU 121 HG2 0.03 0.02 0.06 -0.04 2.34 2.40 1q56A12 GLU 121 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 1q56A12 ALA 122 H 0.03 0.07 0.12 -0.55 8.40 8.07 1q56A12 ALA 122 HA 0.03 0.07 0.38 -0.75 4.34 4.07 1q56A12 ALA 122 HB3 0.03 -0.01 0.14 -0.04 1.41 1.53 1q56A12 PRO 123 HA 0.07 0.24 0.69 -0.51 4.44 4.94 1q56A12 PRO 123 HB2 0.14 -0.07 -0.04 -0.04 2.28 2.27 1q56A12 PRO 123 HB3 0.26 0.00 0.04 -0.04 2.02 2.27 1q56A12 PRO 123 HG2 0.08 -0.03 0.15 -0.04 2.03 2.18 1q56A12 PRO 123 HG3 0.12 0.02 0.06 -0.04 2.03 2.18 1q56A12 PRO 123 HD2 0.04 -0.02 0.21 -0.04 3.68 3.87 1q56A12 PRO 123 HD3 0.05 0.25 0.07 -0.04 3.65 3.98 1q56A12 ILE 124 H 0.01 0.44 0.32 -0.55 8.25 8.48 1q56A12 ILE 124 HA 0.00 0.06 0.64 -0.75 4.18 4.13 1q56A12 ILE 124 HB 0.00 -0.06 0.22 -0.04 1.89 2.01 1q56A12 ILE 124 HG12 0.03 0.05 0.01 -0.04 1.49 1.54 1q56A12 ILE 124 HG13 0.02 0.00 -0.02 -0.04 1.21 1.18 1q56A12 ILE 124 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 1q56A12 ILE 124 HD13 0.04 -0.04 -0.05 -0.04 0.88 0.79 1q56A12 THR 125 H -0.01 0.21 0.25 -0.55 8.28 8.18 1q56A12 THR 125 HA -0.10 0.30 1.02 -0.75 4.39 4.86 1q56A12 THR 125 HB -0.05 0.02 0.13 -0.04 4.32 4.38 1q56A12 THR 125 HG23 -0.02 0.05 -0.07 -0.04 1.22 1.13 1q56A12 GLY 126 H -0.01 0.39 0.33 -0.55 8.43 8.59 1q56A12 GLY 126 HA2 0.00 0.05 0.39 -0.51 4.01 3.94 1q56A12 GLY 126 HA3 0.01 0.00 0.41 -0.51 4.01 3.92 1q56A12 SER 127 H -0.01 0.23 0.22 -0.55 8.46 8.35 1q56A12 SER 127 HA 0.04 0.28 0.59 -0.75 4.49 4.65 1q56A12 SER 127 HB2 0.00 -0.09 -0.26 -0.04 3.95 3.56 1q56A12 SER 127 HB3 0.00 0.10 -0.09 -0.04 3.93 3.90 1q56A12 SER 128 H -0.06 0.20 0.12 -0.55 8.46 8.17 1q56A12 SER 128 HA -0.11 0.13 0.60 -0.75 4.49 4.34 1q56A12 SER 128 HB2 -0.09 -0.09 0.07 -0.04 3.95 3.80 1q56A12 SER 128 HB3 -0.20 -0.07 0.26 -0.04 3.93 3.89 1q56A12 PRO 129 HA -0.03 0.13 0.44 -0.51 4.44 4.47 1q56A12 PRO 129 HB2 -0.03 0.05 0.07 -0.04 2.28 2.33 1q56A12 PRO 129 HB3 -0.03 0.05 0.14 -0.04 2.02 2.14 1q56A12 PRO 129 HG2 -0.05 -0.01 0.24 -0.04 2.03 2.18 1q56A12 PRO 129 HG3 -0.05 0.05 0.15 -0.04 2.03 2.13 1q56A12 PRO 129 HD2 -0.09 -0.00 0.32 -0.04 3.68 3.87 1q56A12 PRO 129 HD3 -0.07 0.17 0.26 -0.04 3.65 3.97 1q56A12 LEU 130 H -0.04 0.13 0.09 -0.55 8.37 8.01 1q56A12 LEU 130 HA -0.01 0.07 0.10 -0.75 4.35 3.75 1q56A12 LEU 130 HB2 -0.01 -0.20 0.17 -0.04 1.64 1.56 1q56A12 LEU 130 HB3 -0.01 0.36 0.49 -0.04 1.64 2.45 1q56A12 LEU 130 HG -0.02 -0.26 -0.92 -0.04 1.64 0.40 1q56A12 LEU 130 HD13 -0.01 -0.03 -0.29 -0.04 0.93 0.55 1q56A12 LEU 130 HD23 -0.01 0.04 -0.06 -0.04 0.89 0.82 1q56A12 GLY 131 H -0.01 0.21 0.01 -0.55 8.43 8.10 1q56A12 GLY 131 HA2 -0.01 0.05 0.40 -0.51 4.01 3.94 1q56A12 GLY 131 HA3 -0.01 0.12 0.53 -0.51 4.01 4.14 1q56A12 ALA 132 H -0.02 0.50 0.07 -0.55 8.40 8.41 1q56A12 ALA 132 HA -0.01 0.06 0.39 -0.75 4.34 4.03 1q56A12 ALA 132 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 1q56A12 THR 133 H 0.00 0.57 0.39 -0.55 8.28 8.69 1q56A12 THR 133 HA 0.02 0.04 0.48 -0.75 4.39 4.18 1q56A12 THR 133 HB 0.01 0.00 0.06 -0.04 4.32 4.35 1q56A12 THR 133 HG23 0.02 -0.00 0.03 -0.04 1.22 1.22 1q56A12 GLN 134 H 0.01 0.05 -0.02 -0.55 8.47 7.96 1q56A12 GLN 134 HA 0.02 0.17 0.75 -0.75 4.36 4.55 1q56A12 GLN 134 HB2 0.01 0.00 -0.01 -0.04 2.15 2.12 1q56A12 GLN 134 HB3 0.01 0.04 0.02 -0.04 2.02 2.05 1q56A12 GLN 134 HG2 0.01 0.02 0.10 -0.04 2.40 2.48 1q56A12 GLN 134 HG3 0.01 -0.05 0.22 -0.04 2.39 2.53 1q56A12 GLN 134 HE21 0.01 -0.01 0.04 -0.04 6.97 6.97 1q56A12 GLN 134 HE22 0.01 0.01 0.01 -0.04 7.69 7.69 1q56A12 LEU 135 H 0.03 0.23 0.01 -0.55 8.37 8.09 1q56A12 LEU 135 HA 0.03 0.10 0.63 -0.75 4.35 4.34 1q56A12 LEU 135 HB2 0.04 0.08 -0.45 -0.04 1.64 1.26 1q56A12 LEU 135 HB3 0.07 -0.01 -0.05 -0.04 1.64 1.60 1q56A12 LEU 135 HG 0.04 -0.11 -0.01 -0.04 1.64 1.53 1q56A12 LEU 135 HD13 0.06 0.05 -0.29 -0.04 0.93 0.71 1q56A12 LEU 135 HD23 0.02 0.03 0.06 -0.04 0.89 0.97 1q56A12 ASP 136 H 0.03 0.17 0.09 -0.55 8.40 8.13 1q56A12 ASP 136 HA 0.03 -0.12 0.53 -0.75 4.63 4.31 1q56A12 ASP 136 HB2 0.03 0.17 0.14 -0.04 2.71 3.00 1q56A12 ASP 136 HB3 0.03 -0.02 0.09 -0.04 2.70 2.75 1q56A12 THR 137 H 0.03 0.09 0.10 -0.55 8.28 7.96 1q56A12 THR 137 HA 0.02 0.18 0.47 -0.75 4.39 4.30 1q56A12 THR 137 HB 0.04 0.10 -0.21 -0.04 4.32 4.21 1q56A12 THR 137 HG23 0.04 0.07 -0.02 -0.04 1.22 1.27 1q56A12 ASP 138 H 0.02 0.44 0.31 -0.55 8.40 8.63 1q56A12 ASP 138 HA 0.06 0.08 0.40 -0.75 4.63 4.41 1q56A12 ASP 138 HB2 0.03 0.03 -0.01 -0.04 2.71 2.73 1q56A12 ASP 138 HB3 0.06 0.20 0.44 -0.04 2.70 3.36 1q56A12 GLY 139 H 0.02 0.03 0.18 -0.55 8.43 8.12 1q56A12 GLY 139 HA2 0.02 0.11 0.41 -0.51 4.01 4.03 1q56A12 GLY 139 HA3 0.03 -0.06 0.39 -0.51 4.01 3.87 1q56A12 ALA 140 H -0.01 0.02 -0.45 -0.55 8.40 7.41 1q56A12 ALA 140 HA -0.27 0.32 0.98 -0.75 4.34 4.61 1q56A12 ALA 140 HB3 -0.13 -0.06 -0.15 -0.04 1.41 1.04 1q56A12 LEU 141 H -0.57 0.40 0.29 -0.55 8.37 7.94 1q56A12 LEU 141 HA 0.01 0.02 0.69 -0.75 4.35 4.31 1q56A12 LEU 141 HB2 -0.11 0.10 -0.08 -0.04 1.64 1.51 1q56A12 LEU 141 HB3 -0.12 0.02 -0.08 -0.04 1.64 1.42 1q56A12 LEU 141 HG 0.02 0.01 -0.55 -0.04 1.64 1.08 1q56A12 LEU 141 HD13 -0.07 -0.01 -0.07 -0.04 0.93 0.74 1q56A12 LEU 141 HD23 -0.29 -0.02 -0.17 -0.04 0.89 0.37 1q56A12 TRP 142 H 0.31 0.25 0.16 -0.55 7.97 8.13 1q56A12 TRP 142 HA 0.16 0.44 1.02 -0.75 4.62 5.48 1q56A12 TRP 142 HB2 0.39 0.13 0.19 -0.04 3.23 3.91 1q56A12 TRP 142 HB3 0.30 -0.07 -0.03 -0.04 3.23 3.39 1q56A12 TRP 142 HD1 -0.13 0.15 0.13 -0.04 7.22 7.32 1q56A12 TRP 142 HE1 -0.03 -0.07 -0.20 -0.04 10.20 9.86 1q56A12 TRP 142 HE3 0.31 -0.01 -0.15 -0.04 7.59 7.69 1q56A12 TRP 142 HZ2 0.57 -0.00 -0.11 -0.04 7.44 7.86 1q56A12 TRP 142 HZ3 0.61 0.03 -0.06 -0.04 7.13 7.67 1q56A12 TRP 142 HH2 0.39 0.03 -0.06 -0.04 7.19 7.50 1q56A12 LEU 143 H 0.32 0.38 0.12 -0.55 8.37 8.65 1q56A12 LEU 143 HA 0.20 0.14 0.96 -0.75 4.35 4.90 1q56A12 LEU 143 HB2 0.15 0.01 -0.44 -0.04 1.64 1.33 1q56A12 LEU 143 HB3 0.32 -0.05 0.06 -0.04 1.64 1.94 1q56A12 LEU 143 HG 0.07 -0.08 -0.10 -0.04 1.64 1.50 1q56A12 LEU 143 HD13 0.10 0.03 -0.26 -0.04 0.93 0.76 1q56A12 LEU 143 HD23 0.00 -0.04 0.03 -0.04 0.89 0.85 1q56A12 GLY 144 H 0.16 0.29 -0.18 -0.55 8.43 8.15 1q56A12 GLY 144 HA2 0.19 0.00 0.35 -0.51 4.01 4.04 1q56A12 GLY 144 HA3 0.60 0.11 0.83 -0.51 4.01 5.03 1q56A12 GLY 145 H 0.20 0.01 -0.24 -0.55 8.43 7.85 1q56A12 GLY 145 HA2 0.00 0.02 0.21 -0.51 4.01 3.74 1q56A12 GLY 145 HA3 0.13 0.25 0.81 -0.51 4.01 4.69 1q56A12 MET 146 H 0.11 0.39 0.04 -0.55 8.47 8.46 1q56A12 MET 146 HA 0.24 0.04 0.38 -0.75 4.52 4.43 1q56A12 MET 146 HB2 -0.04 -0.02 -0.56 -0.04 2.15 1.49 1q56A12 MET 146 HB3 -0.11 -0.13 -0.45 -0.04 2.03 1.29 1q56A12 MET 146 HG2 -0.07 0.27 -0.05 -0.04 2.63 2.74 1q56A12 MET 146 HG3 -0.43 -0.07 -0.20 -0.04 2.56 1.82 1q56A12 MET 146 HE3 0.38 0.07 -0.05 -0.04 2.10 2.46 1q56A12 GLU 147 H 0.07 0.15 0.02 -0.55 8.60 8.30 1q56A12 GLU 147 HA -0.24 0.18 0.43 -0.75 4.29 3.91 1q56A12 GLU 147 HB2 -0.95 -0.02 0.09 -0.04 2.09 1.17 1q56A12 GLU 147 HB3 -0.27 0.01 -0.02 -0.04 1.99 1.67 1q56A12 GLU 147 HG2 -0.52 0.06 0.06 -0.04 2.34 1.90 1q56A12 GLU 147 HG3 -0.93 0.03 0.01 -0.04 2.34 1.41 1q56A12 ARG 148 H -0.14 -0.01 -0.39 -0.55 8.46 7.37 1q56A12 ARG 148 HA -0.10 0.23 0.66 -0.75 4.34 4.37 1q56A12 ARG 148 HB2 -0.11 0.01 0.10 -0.04 1.90 1.85 1q56A12 ARG 148 HB3 -0.11 0.11 -0.16 -0.04 1.80 1.60 1q56A12 ARG 148 HG2 -0.22 -0.08 0.09 -0.04 1.67 1.41 1q56A12 ARG 148 HG3 -0.18 0.04 0.10 -0.04 1.67 1.59 1q56A12 ARG 148 HD2 -0.09 0.05 -0.02 -0.04 3.22 3.12 1q56A12 ARG 148 HD3 -0.11 0.03 -0.14 -0.04 3.22 2.96 1q56A12 LEU 149 H -0.09 0.36 -0.19 -0.55 8.37 7.91 1q56A12 LEU 149 HA -0.21 0.03 0.26 -0.75 4.35 3.68 1q56A12 LEU 149 HB2 -0.05 0.12 0.03 -0.04 1.64 1.70 1q56A12 LEU 149 HB3 -0.04 0.07 0.01 -0.04 1.64 1.64 1q56A12 LEU 149 HG 0.12 -0.04 -0.03 -0.04 1.64 1.66 1q56A12 LEU 149 HD13 -0.03 -0.05 -0.18 -0.04 0.93 0.63 1q56A12 LEU 149 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 1q56A12 SER 150 H -0.18 0.55 -0.79 -0.55 8.46 7.49 1q56A12 SER 150 HA -0.11 0.12 0.32 -0.75 4.49 4.06 1q56A12 SER 150 HB2 -0.09 0.03 0.03 -0.04 3.95 3.88 1q56A12 SER 150 HB3 -0.10 -0.03 -0.02 -0.04 3.93 3.75 1q56A12 VAL 151 H -0.36 0.07 -0.53 -0.55 8.24 6.87 1q56A12 VAL 151 HA -0.41 0.13 0.36 -0.75 4.13 3.45 1q56A12 VAL 151 HB -0.89 0.07 -0.02 -0.04 2.12 1.23 1q56A12 VAL 151 HG13 -0.84 -0.02 -0.26 -0.04 0.97 -0.20 1q56A12 VAL 151 HG23 -2.63 -0.01 -0.10 -0.04 0.95 -1.83 1q56A12 ALA 152 H -0.20 0.43 -0.64 -0.55 8.40 7.44 1q56A12 ALA 152 HA -0.20 -0.02 0.22 -0.75 4.34 3.58 1q56A12 ALA 152 HB3 -0.12 -0.00 0.01 -0.04 1.41 1.26 1q56A12 HIS 153 H -0.11 0.85 -0.40 -0.55 8.41 8.20 1q56A12 HIS 153 HA -0.10 0.03 0.21 -0.75 4.63 4.02 1q56A12 HIS 153 HB2 -0.00 0.04 0.03 -0.04 3.26 3.29 1q56A12 HIS 153 HB3 -0.05 0.02 0.05 -0.04 3.20 3.18 1q56A12 HIS 153 HD2 -0.46 0.05 -0.07 -0.04 6.97 6.44 1q56A12 HIS 153 HE1 -0.13 0.02 -0.16 -0.04 7.75 7.43 1q56A12 LYS 154 H -1.13 0.03 -0.15 -0.55 8.42 6.62 1q56A12 LYS 154 HA -0.25 0.12 0.64 -0.75 4.32 4.07 1q56A12 LYS 154 HB2 -0.09 -0.01 0.08 -0.04 1.87 1.81 1q56A12 LYS 154 HB3 -0.07 0.03 -0.50 -0.04 1.79 1.21 1q56A12 LYS 154 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 1q56A12 LYS 154 HG3 -0.06 -0.04 0.23 -0.04 1.46 1.55 1q56A12 LYS 154 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.59 1q56A12 LYS 154 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1q56A12 LYS 154 HE2 -0.09 -0.06 -0.48 -0.04 2.99 2.32 1q56A12 LYS 154 HE3 -0.11 0.09 -0.24 -0.04 2.99 2.68 1q56A12 LEU 155 H -0.33 0.32 0.14 -0.55 8.37 7.96 1q56A12 LEU 155 HA -0.15 0.13 0.59 -0.75 4.35 4.17 1q56A12 LEU 155 HB2 -0.15 -0.03 0.07 -0.04 1.64 1.50 1q56A12 LEU 155 HB3 -0.55 0.02 -0.44 -0.04 1.64 0.63 1q56A12 LEU 155 HG -1.03 -0.06 -0.18 -0.04 1.64 0.33 1q56A12 LEU 155 HD13 -0.47 0.03 -0.07 -0.04 0.93 0.38 1q56A12 LEU 155 HD23 0.14 -0.07 -0.15 -0.04 0.89 0.76 1q56A12 PRO 156 HA -0.02 0.16 0.38 -0.51 4.44 4.46 1q56A12 PRO 156 HB2 0.03 -0.08 0.15 -0.04 2.28 2.34 1q56A12 PRO 156 HB3 0.01 0.12 0.15 -0.04 2.02 2.26 1q56A12 PRO 156 HG2 0.06 -0.07 0.05 -0.04 2.03 2.02 1q56A12 PRO 156 HG3 0.03 0.10 0.09 -0.04 2.03 2.20 1q56A12 PRO 156 HD2 -0.02 0.11 0.18 -0.04 3.68 3.90 1q56A12 PRO 156 HD3 -0.02 0.20 0.16 -0.04 3.65 3.95 1q56A12 LYS 157 H 0.02 0.19 0.14 -0.55 8.42 8.22 1q56A12 LYS 157 HA 0.03 0.10 0.35 -0.75 4.32 4.04 1q56A12 LYS 157 HB2 0.02 -0.03 0.12 -0.04 1.87 1.95 1q56A12 LYS 157 HB3 0.03 0.08 -0.09 -0.04 1.79 1.77 1q56A12 LYS 157 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 1q56A12 LYS 157 HG3 0.01 0.01 0.05 -0.04 1.46 1.48 1q56A12 LYS 157 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.63 1q56A12 LYS 157 HD3 0.01 0.08 -0.04 -0.04 1.68 1.69 1q56A12 LYS 157 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1q56A12 LYS 157 HE3 0.01 -0.00 0.00 -0.04 2.99 2.95 1q56A12 ALA 158 H 0.09 -0.01 -0.85 -0.55 8.40 7.08 1q56A12 ALA 158 HA 0.08 0.05 0.07 -0.75 4.34 3.79 1q56A12 ALA 158 HB3 0.22 0.05 -0.04 -0.04 1.41 1.60 1q56A12 TYR 159 H 0.35 0.32 -0.48 -0.55 8.29 7.94 1q56A12 TYR 159 HA 0.01 0.00 0.52 -0.75 4.56 4.34 1q56A12 TYR 159 HB2 -0.07 0.13 0.00 -0.04 3.06 3.07 1q56A12 TYR 159 HB3 -0.07 0.03 -0.03 -0.04 2.98 2.86 1q56A12 TYR 159 HD2 -0.04 -0.06 -0.19 -0.04 7.15 6.83 1q56A12 TYR 159 HE2 0.07 0.01 -0.18 -0.04 6.85 6.70 1q56A12 SER 160 H 0.10 0.04 -0.17 -0.55 8.46 7.88 1q56A12 SER 160 HA 0.03 0.05 0.46 -0.75 4.49 4.28 1q56A12 SER 160 HB2 0.03 -0.09 0.15 -0.04 3.95 3.99 1q56A12 SER 160 HB3 0.02 -0.01 0.05 -0.04 3.93 3.95 1q56A12 THR 161 H 0.04 0.22 -0.95 -0.55 8.28 7.04 1q56A12 THR 161 HA 0.03 0.11 0.82 -0.75 4.39 4.59 1q56A12 THR 161 HB 0.04 -0.05 -0.15 -0.04 4.32 4.12 1q56A12 THR 161 HG23 0.04 0.03 0.01 -0.04 1.22 1.25 1q56A12 GLY 162 H 0.04 0.15 0.11 -0.55 8.43 8.18 1q56A12 GLY 162 HA2 0.04 -0.11 0.42 -0.51 4.01 3.85 1q56A12 GLY 162 HA3 0.09 0.19 0.46 -0.51 4.01 4.24 1q56A12 PHE 163 H 0.22 0.29 0.11 -0.55 8.34 8.41 1q56A12 PHE 163 HA -0.03 0.07 0.42 -0.75 4.62 4.32 1q56A12 PHE 163 HB2 -0.10 0.06 -0.22 -0.04 3.15 2.85 1q56A12 PHE 163 HB3 -0.10 -0.01 0.04 -0.04 3.06 2.95 1q56A12 PHE 163 HD2 -0.40 0.04 -0.16 -0.04 7.28 6.71 1q56A12 PHE 163 HE2 -0.23 -0.10 -0.31 -0.04 7.38 6.69 1q56A12 PHE 163 HZ -0.18 0.03 -0.54 -0.04 7.32 6.59 1q56A12 ILE 164 H -0.26 0.09 -0.02 -0.55 8.25 7.51 1q56A12 ILE 164 HA -0.33 0.12 0.53 -0.75 4.18 3.75 1q56A12 ILE 164 HB -0.12 -0.08 0.06 -0.04 1.89 1.71 1q56A12 ILE 164 HG12 -0.08 -0.04 -0.80 -0.04 1.49 0.54 1q56A12 ILE 164 HG13 -0.05 0.05 -0.50 -0.04 1.21 0.68 1q56A12 ILE 164 HG23 -0.13 0.02 -0.08 -0.04 0.93 0.69 1q56A12 ILE 164 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.75 1q56A12 GLY 165 H -0.91 0.19 -0.03 -0.55 8.43 7.13 1q56A12 GLY 165 HA2 -0.30 0.15 0.42 -0.51 4.01 3.77 1q56A12 GLY 165 HA3 -0.45 0.04 0.36 -0.51 4.01 3.45 1q56A12 CYS 166 H -0.09 0.34 0.24 -0.55 8.50 8.44 1q56A12 CYS 166 HA 0.23 0.43 1.08 -0.75 4.58 5.56 1q56A12 CYS 166 HB2 -0.43 -0.00 0.02 -0.04 2.97 2.51 1q56A12 CYS 166 HB3 0.16 -0.04 -0.07 -0.04 2.97 2.98 1q56A12 ILE 167 H 0.39 0.43 0.32 -0.55 8.25 8.83 1q56A12 ILE 167 HA 0.40 0.29 1.17 -0.75 4.18 5.28 1q56A12 ILE 167 HB 0.21 -0.01 0.08 -0.04 1.89 2.13 1q56A12 ILE 167 HG12 -0.15 0.02 -0.18 -0.04 1.49 1.14 1q56A12 ILE 167 HG13 0.09 -0.02 -1.04 -0.04 1.21 0.20 1q56A12 ILE 167 HG23 0.09 0.01 -0.01 -0.04 0.93 0.99 1q56A12 ILE 167 HD13 -0.92 0.01 -0.21 -0.04 0.88 -0.28 1q56A12 ARG 168 H 0.34 0.78 0.36 -0.55 8.46 9.38 1q56A12 ARG 168 HA 0.02 0.02 0.64 -0.75 4.34 4.27 1q56A12 ARG 168 HB2 -0.19 0.25 0.09 -0.04 1.90 2.01 1q56A12 ARG 168 HB3 -1.03 -0.05 -0.17 -0.04 1.80 0.50 1q56A12 ARG 168 HG2 -0.39 -0.00 -0.20 -0.04 1.67 1.04 1q56A12 ARG 168 HG3 -0.25 -0.23 0.18 -0.04 1.67 1.33 1q56A12 ARG 168 HD2 -0.43 0.11 -0.23 -0.04 3.22 2.63 1q56A12 ARG 168 HD3 -1.29 -0.05 -0.13 -0.04 3.22 1.71 1q56A12 ASP 169 H -0.12 0.07 0.22 -0.55 8.40 8.02 1q56A12 ASP 169 HA -0.10 -0.02 0.39 -0.75 4.63 4.15 1q56A12 ASP 169 HB2 -0.20 0.05 -0.44 -0.04 2.71 2.08 1q56A12 ASP 169 HB3 -0.12 0.02 0.26 -0.04 2.70 2.81 1q56A12 VAL 170 H -0.04 0.04 -0.06 -0.55 8.24 7.62 1q56A12 VAL 170 HA 0.03 0.41 1.14 -0.75 4.13 4.95 1q56A12 VAL 170 HB -0.02 0.06 0.03 -0.04 2.12 2.15 1q56A12 VAL 170 HG13 0.05 -0.03 -0.14 -0.04 0.97 0.81 1q56A12 VAL 170 HG23 -0.03 -0.04 0.03 -0.04 0.95 0.87 1q56A12 ILE 171 H 0.04 0.58 0.31 -0.55 8.25 8.63 1q56A12 ILE 171 HA -0.04 0.39 0.94 -0.75 4.18 4.72 1q56A12 ILE 171 HB 0.03 -0.06 -0.05 -0.04 1.89 1.77 1q56A12 ILE 171 HG12 -0.05 0.04 -0.23 -0.04 1.49 1.21 1q56A12 ILE 171 HG13 -0.02 -0.20 -0.90 -0.04 1.21 0.05 1q56A12 ILE 171 HG23 -0.02 -0.04 -0.03 -0.04 0.93 0.79 1q56A12 ILE 171 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.73 1q56A12 VAL 172 H 0.02 0.24 0.05 -0.55 8.24 8.00 1q56A12 VAL 172 HA 0.29 0.40 1.04 -0.75 4.13 5.10 1q56A12 VAL 172 HB 0.04 -0.09 0.02 -0.04 2.12 2.05 1q56A12 VAL 172 HG13 0.25 0.03 -0.03 -0.04 0.97 1.18 1q56A12 VAL 172 HG23 0.08 0.04 -0.11 -0.04 0.95 0.92 1q56A12 ASP 173 H 0.06 0.32 0.16 -0.55 8.40 8.39 1q56A12 ASP 173 HA -0.04 0.03 0.38 -0.75 4.63 4.25 1q56A12 ASP 173 HB2 0.03 0.16 -0.37 -0.04 2.71 2.49 1q56A12 ASP 173 HB3 -0.01 0.03 0.26 -0.04 2.70 2.94 1q56A12 ARG 174 H 0.01 -0.04 -0.46 -0.55 8.46 7.42 1q56A12 ARG 174 HA -0.02 -0.02 0.21 -0.75 4.34 3.75 1q56A12 ARG 174 HB2 -0.03 -0.00 -0.72 -0.04 1.90 1.11 1q56A12 ARG 174 HB3 -0.02 0.05 0.27 -0.04 1.80 2.06 1q56A12 ARG 174 HG2 -0.03 0.01 0.02 -0.04 1.67 1.63 1q56A12 ARG 174 HG3 -0.03 -0.01 0.07 -0.04 1.67 1.66 1q56A12 ARG 174 HD2 -0.03 -0.10 -0.10 -0.04 3.22 2.95 1q56A12 ARG 174 HD3 -0.04 0.01 -0.07 -0.04 3.22 3.09 1q56A12 GLN 175 H 0.00 0.01 -0.29 -0.55 8.47 7.66 1q56A12 GLN 175 HA -0.03 0.21 0.64 -0.75 4.36 4.43 1q56A12 GLN 175 HB2 0.01 0.01 0.20 -0.04 2.15 2.33 1q56A12 GLN 175 HB3 -0.05 -0.12 0.11 -0.04 2.02 1.92 1q56A12 GLN 175 HG2 -0.01 0.01 -0.10 -0.04 2.40 2.26 1q56A12 GLN 175 HG3 0.01 0.20 -0.03 -0.04 2.39 2.52 1q56A12 GLN 175 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 1q56A12 GLN 175 HE22 0.01 0.10 -0.12 -0.04 7.69 7.64 1q56A12 GLU 176 H -0.10 0.18 0.05 -0.55 8.60 8.18 1q56A12 GLU 176 HA -0.31 0.02 0.23 -0.75 4.29 3.48 1q56A12 GLU 176 HB2 -0.17 -0.10 -0.38 -0.04 2.09 1.40 1q56A12 GLU 176 HB3 -0.12 0.31 0.51 -0.04 1.99 2.64 1q56A12 GLU 176 HG2 -0.17 0.01 0.01 -0.04 2.34 2.15 1q56A12 GLU 176 HG3 -0.44 -0.05 -0.15 -0.04 2.34 1.65 1q56A12 LEU 177 H -0.14 0.46 0.26 -0.55 8.37 8.40 1q56A12 LEU 177 HA -0.23 -0.04 0.35 -0.75 4.35 3.67 1q56A12 LEU 177 HB2 -0.19 0.29 0.05 -0.04 1.64 1.74 1q56A12 LEU 177 HB3 -0.58 -0.07 0.02 -0.04 1.64 0.97 1q56A12 LEU 177 HG -0.13 0.04 -0.23 -0.04 1.64 1.28 1q56A12 LEU 177 HD13 -0.07 0.06 -0.42 -0.04 0.93 0.47 1q56A12 LEU 177 HD23 -0.14 -0.02 -0.15 -0.04 0.89 0.54 1q56A12 HIS 178 H -0.19 0.35 0.22 -0.55 8.41 8.24 1q56A12 HIS 178 HA 0.02 0.03 0.66 -0.75 4.63 4.59 1q56A12 HIS 178 HB2 0.02 0.07 0.22 -0.04 3.26 3.54 1q56A12 HIS 178 HB3 0.03 -0.05 0.03 -0.04 3.20 3.16 1q56A12 HIS 178 HD2 0.00 0.07 0.03 -0.04 6.97 7.03 1q56A12 HIS 178 HE1 -0.01 0.06 -0.12 -0.04 7.75 7.64 1q56A12 LEU 179 H 0.09 0.24 0.14 -0.55 8.37 8.30 1q56A12 LEU 179 HA 0.26 0.13 0.35 -0.75 4.35 4.34 1q56A12 LEU 179 HB2 0.14 -0.07 0.14 -0.04 1.64 1.81 1q56A12 LEU 179 HB3 0.20 0.08 -0.02 -0.04 1.64 1.86 1q56A12 LEU 179 HG 0.17 0.06 -0.06 -0.04 1.64 1.77 1q56A12 LEU 179 HD13 -0.07 0.06 -0.28 -0.04 0.93 0.60 1q56A12 LEU 179 HD23 0.12 -0.01 -0.03 -0.04 0.89 0.93 1q56A12 VAL 180 H 0.15 0.09 -0.04 -0.55 8.24 7.89 1q56A12 VAL 180 HA 0.08 0.10 0.26 -0.75 4.13 3.82 1q56A12 VAL 180 HB 0.12 -0.09 0.02 -0.04 2.12 2.13 1q56A12 VAL 180 HG13 0.03 0.03 -0.07 -0.04 0.97 0.92 1q56A12 VAL 180 HG23 0.18 0.02 0.01 -0.04 0.95 1.12 1q56A12 GLU 181 H 0.14 -0.01 -1.04 -0.55 8.60 7.14 1q56A12 GLU 181 HA 0.03 0.08 0.44 -0.75 4.29 4.09 1q56A12 GLU 181 HB2 0.16 0.29 0.17 -0.04 2.09 2.67 1q56A12 GLU 181 HB3 0.08 0.04 0.03 -0.04 1.99 2.11 1q56A12 GLU 181 HG2 -0.00 -0.00 -0.05 -0.04 2.34 2.25 1q56A12 GLU 181 HG3 0.03 -0.08 0.01 -0.04 2.34 2.26 1q56A12 ASP 182 H 0.19 0.28 0.14 -0.55 8.40 8.46 1q56A12 ASP 182 HA -0.03 0.15 0.72 -0.75 4.63 4.72 1q56A12 ASP 182 HB2 0.41 -0.00 0.16 -0.04 2.71 3.23 1q56A12 ASP 182 HB3 -0.19 0.12 0.11 -0.04 2.70 2.70 1q56A12 ALA 183 H 0.10 0.85 0.05 -0.55 8.40 8.86 1q56A12 ALA 183 HA -0.28 0.02 0.49 -0.75 4.34 3.82 1q56A12 ALA 183 HB3 0.08 -0.08 -0.12 -0.04 1.41 1.25 1q56A12 LEU 184 H -0.01 0.24 -0.41 -0.55 8.37 7.64 1q56A12 LEU 184 HA -0.02 0.04 0.30 -0.75 4.35 3.91 1q56A12 LEU 184 HB2 -0.01 0.20 0.06 -0.04 1.64 1.85 1q56A12 LEU 184 HB3 -0.01 -0.07 -0.02 -0.04 1.64 1.49 1q56A12 LEU 184 HG 0.01 -0.05 0.18 -0.04 1.64 1.73 1q56A12 LEU 184 HD13 -0.00 -0.06 0.07 -0.04 0.93 0.89 1q56A12 LEU 184 HD23 -0.02 -0.03 0.04 -0.04 0.89 0.84 1q56A12 ASN 185 H -0.09 0.17 -1.06 -0.55 8.53 7.00 1q56A12 ASN 185 HA -0.04 -0.08 0.30 -0.75 4.76 4.20 1q56A12 ASN 185 HB2 -0.16 0.26 0.23 -0.04 2.88 3.17 1q56A12 ASN 185 HB3 -0.17 -0.02 0.11 -0.04 2.79 2.67 1q56A12 ASN 185 HD21 0.02 -0.09 0.07 -0.04 7.03 6.99 1q56A12 ASN 185 HD22 0.02 0.07 0.17 -0.04 7.74 7.96 1q56A12 ASN 186 H -0.05 0.59 -0.58 -0.55 8.53 7.94 1q56A12 ASN 186 HA 0.04 0.09 0.91 -0.75 4.76 5.05 1q56A12 ASN 186 HB2 0.19 -0.06 -0.05 -0.04 2.88 2.92 1q56A12 ASN 186 HB3 0.02 0.02 0.09 -0.04 2.79 2.88 1q56A12 ASN 186 HD21 0.02 0.11 -0.28 -0.04 7.03 6.84 1q56A12 ASN 186 HD22 0.05 -0.16 -0.24 -0.04 7.74 7.35 1q56A12 PRO 187 HA -0.01 0.10 0.41 -0.51 4.44 4.44 1q56A12 PRO 187 HB2 -0.00 -0.14 0.19 -0.04 2.28 2.29 1q56A12 PRO 187 HB3 -0.00 0.06 0.15 -0.04 2.02 2.18 1q56A12 PRO 187 HG2 0.01 0.02 -0.01 -0.04 2.03 2.02 1q56A12 PRO 187 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1q56A12 PRO 187 HD2 0.04 0.09 0.20 -0.04 3.68 3.97 1q56A12 PRO 187 HD3 0.02 0.19 0.19 -0.04 3.65 4.01 1q56A12 THR 188 H -0.01 0.13 0.11 -0.55 8.28 7.96 1q56A12 THR 188 HA -0.02 -0.01 0.27 -0.75 4.39 3.88 1q56A12 THR 188 HB -0.00 -0.04 -0.75 -0.04 4.32 3.48 1q56A12 THR 188 HG23 -0.04 0.04 -0.04 -0.04 1.22 1.14 1q56A12 ILE 189 H -0.03 -0.01 -0.69 -0.55 8.25 6.96 1q56A12 ILE 189 HA -0.06 0.05 0.38 -0.75 4.18 3.80 1q56A12 ILE 189 HB -0.03 -0.07 0.13 -0.04 1.89 1.87 1q56A12 ILE 189 HG12 -0.03 0.20 -0.03 -0.04 1.49 1.60 1q56A12 ILE 189 HG13 -0.02 -0.06 -0.07 -0.04 1.21 1.01 1q56A12 ILE 189 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 1q56A12 ILE 189 HD13 -0.04 -0.05 -0.23 -0.04 0.88 0.51 1q56A12 LEU 190 H -0.04 0.33 0.34 -0.55 8.37 8.46 1q56A12 LEU 190 HA -0.01 0.13 0.81 -0.75 4.35 4.53 1q56A12 LEU 190 HB2 -0.01 0.13 0.10 -0.04 1.64 1.83 1q56A12 LEU 190 HB3 0.03 0.02 0.02 -0.04 1.64 1.67 1q56A12 LEU 190 HG -0.02 -0.00 -0.36 -0.04 1.64 1.22 1q56A12 LEU 190 HD13 -0.01 0.02 -0.06 -0.04 0.93 0.83 1q56A12 LEU 190 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1q56A12 HIS 191 H 0.12 0.15 0.18 -0.55 8.41 8.32 1q56A12 HIS 191 HA 0.07 0.22 1.01 -0.75 4.63 5.18 1q56A12 HIS 191 HB2 0.03 -0.04 0.13 -0.04 3.26 3.34 1q56A12 HIS 191 HB3 0.05 0.08 0.00 -0.04 3.20 3.30 1q56A12 HIS 191 HD2 0.04 -0.01 0.04 -0.04 6.97 7.00 1q56A12 HIS 191 HE1 0.05 -0.11 -0.04 -0.04 7.75 7.60 1q56A12 CYS 192 H 0.08 0.15 -0.14 -0.55 8.50 8.05 1q56A12 CYS 192 HA 0.08 0.08 0.49 -0.75 4.58 4.47 1q56A12 CYS 192 HB2 0.15 -0.10 -0.20 -0.04 2.97 2.79 1q56A12 CYS 192 HB3 0.18 0.01 -0.08 -0.04 2.97 3.05 1q56A12 SER 193 H 0.05 0.13 0.16 -0.55 8.46 8.24 1q56A12 SER 193 HA 0.07 0.14 0.71 -0.75 4.49 4.65 1q56A12 SER 193 HB2 0.03 0.03 0.09 -0.04 3.95 4.06 1q56A12 SER 193 HB3 0.03 -0.08 0.06 -0.04 3.93 3.90 1q56A12 ALA 194 H 0.05 0.06 0.06 -0.55 8.40 8.01 1q56A12 ALA 194 HA 0.02 0.09 0.35 -0.75 4.34 4.05 1q56A12 ALA 194 HB3 0.07 0.03 -0.04 -0.04 1.41 1.43 1q56A12 LYS 195 H 0.03 0.04 0.05 -0.55 8.42 7.98 1q56A12 LYS 195 HA 0.02 0.32 0.82 -0.75 4.32 4.72 1q56A12 LYS 195 HB2 0.02 0.06 0.05 -0.04 1.87 1.97 1q56A12 LYS 195 HB3 0.03 -0.04 -0.14 -0.04 1.79 1.60 1q56A12 LYS 195 HG2 0.02 -0.03 0.09 -0.04 1.46 1.51 1q56A12 LYS 195 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 1q56A12 LYS 195 HD2 0.03 -0.09 0.02 -0.04 1.69 1.61 1q56A12 LYS 195 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 1q56A12 LYS 195 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1q56A12 LYS 195 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98