============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TRP 9 1.040 8.806 -20.073 3.821 -99.200 -91.000 TRP6 9 1.020 10.170 -21.700 4.850 -99.200 -91.000 TYR 15 0.840 21.272 -22.641 7.406 -99.200 -91.000 TYR 28 0.840 12.612 -9.048 18.384 -99.200 -91.000 TRP 29 1.040 10.251 -12.088 10.316 -99.200 -91.000 TRP6 29 1.020 9.723 -12.070 8.016 -99.200 -91.000 HIS 31 0.900 6.791 -3.208 18.269 -99.200 -91.000 PHE 39 1.000 19.063 -7.384 9.514 -99.200 -91.000 TYR 47 0.840 24.393 -8.380 2.918 -99.200 -91.000 TYR 48 0.840 22.618 -11.864 5.768 -99.200 -91.000 PHE 53 1.000 30.270 -12.532 12.519 -99.200 -91.000 HIS 54 0.900 34.695 -3.459 9.237 -99.200 -91.000 PHE 60 1.000 31.228 -1.841 23.467 -99.200 -91.000 TYR 78 0.840 17.735 -1.196 1.562 -99.200 -91.000 PHE 82 1.000 12.766 1.988 5.983 -99.200 -91.000 HIS 87 0.900 10.293 2.779 20.544 -99.200 -91.000 PHE 92 1.000 19.531 -1.828 28.257 -99.200 -91.000 PHE 112 1.000 24.397 -9.928 11.052 -99.200 -91.000 PHE 113 1.000 24.696 -3.684 16.961 -99.200 -91.000 TRP 121 1.040 27.215 0.293 24.300 -99.200 -91.000 TRP6 121 1.020 28.214 -0.917 26.063 -99.200 -91.000 HIS 126 0.900 24.327 1.084 15.600 -99.200 -91.000 PHE 129 1.000 12.446 -3.635 16.743 -99.200 -91.000 TYR 163 0.840 22.497 -21.293 1.446 -99.200 -91.000 PHE 188 1.000 14.981 -16.739 24.651 -99.200 -91.000 HIS 192 0.900 9.416 -5.728 27.114 -99.200 -91.000 TYR 196 0.840 23.231 -11.061 32.247 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7nA1 MET 1 HA 0.01 -0.08 0.19 -0.75 4.52 3.89 2k7nA1 MET 1 HB2 0.01 0.00 -0.08 -0.04 2.15 2.04 2k7nA1 MET 1 HB3 0.01 -0.01 0.03 -0.04 2.03 2.01 2k7nA1 MET 1 HG2 0.00 -0.02 -0.02 -0.04 2.63 2.55 2k7nA1 MET 1 HG3 0.01 -0.00 -0.03 -0.04 2.56 2.49 2k7nA1 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2k7nA1 ALA 2 H 0.01 0.16 0.03 -0.55 8.40 8.05 2k7nA1 ALA 2 HA -0.00 0.16 0.96 -0.75 4.34 4.71 2k7nA1 ALA 2 HB3 0.01 0.02 -0.08 -0.04 1.41 1.32 2k7nA1 ALA 3 H -0.01 0.17 0.09 -0.55 8.40 8.11 2k7nA1 ALA 3 HA 0.01 0.14 0.69 -0.75 4.34 4.43 2k7nA1 ALA 3 HB3 0.01 0.00 0.05 -0.04 1.41 1.44 2k7nA1 ILE 4 H -0.01 0.03 -0.01 -0.55 8.25 7.71 2k7nA1 ILE 4 HA 0.01 0.29 0.87 -0.75 4.18 4.59 2k7nA1 ILE 4 HB -0.03 -0.08 0.05 -0.04 1.89 1.79 2k7nA1 ILE 4 HG12 0.03 0.19 -0.12 -0.04 1.49 1.54 2k7nA1 ILE 4 HG13 0.01 -0.17 -0.42 -0.04 1.21 0.59 2k7nA1 ILE 4 HG23 0.01 0.00 -0.23 -0.04 0.93 0.67 2k7nA1 ILE 4 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.69 2k7nA1 PRO 5 HA 0.02 0.06 0.54 -0.51 4.44 4.55 2k7nA1 PRO 5 HB2 0.02 0.04 0.02 -0.04 2.28 2.33 2k7nA1 PRO 5 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 2k7nA1 PRO 5 HG2 0.02 0.03 0.04 -0.04 2.03 2.08 2k7nA1 PRO 5 HG3 0.01 0.05 -0.06 -0.04 2.03 1.99 2k7nA1 PRO 5 HD2 0.01 0.12 0.15 -0.04 3.68 3.92 2k7nA1 PRO 5 HD3 0.01 0.28 0.05 -0.04 3.65 3.95 2k7nA1 PRO 6 HA 0.04 0.13 0.41 -0.51 4.44 4.51 2k7nA1 PRO 6 HB2 0.08 -0.03 -0.03 -0.04 2.28 2.25 2k7nA1 PRO 6 HB3 0.06 0.04 -0.02 -0.04 2.02 2.06 2k7nA1 PRO 6 HG2 0.07 0.01 0.09 -0.04 2.03 2.15 2k7nA1 PRO 6 HG3 0.03 0.09 0.06 -0.04 2.03 2.17 2k7nA1 PRO 6 HD2 0.04 -0.03 0.24 -0.04 3.68 3.89 2k7nA1 PRO 6 HD3 0.02 0.40 0.44 -0.04 3.65 4.47 2k7nA1 ASP 7 H 0.05 0.07 -0.01 -0.55 8.40 7.97 2k7nA1 ASP 7 HA 0.06 -0.04 0.32 -0.75 4.63 4.22 2k7nA1 ASP 7 HB2 0.04 0.13 -0.33 -0.04 2.71 2.51 2k7nA1 ASP 7 HB3 0.04 -0.00 0.14 -0.04 2.70 2.84 2k7nA1 SER 8 H 0.10 0.20 0.03 -0.55 8.46 8.24 2k7nA1 SER 8 HA 0.12 0.03 0.34 -0.75 4.49 4.22 2k7nA1 SER 8 HB2 0.13 -0.10 0.11 -0.04 3.95 4.05 2k7nA1 SER 8 HB3 0.09 0.25 0.18 -0.04 3.93 4.41 2k7nA1 TRP 9 H 0.27 0.21 0.11 -0.55 7.97 8.02 2k7nA1 TRP 9 HA 0.01 0.14 0.95 -0.75 4.62 4.96 2k7nA1 TRP 9 HB2 0.00 -0.01 0.02 -0.04 3.23 3.20 2k7nA1 TRP 9 HB3 0.02 0.03 0.16 -0.04 3.23 3.39 2k7nA1 TRP 9 HD1 -0.04 0.02 0.00 -0.04 7.22 7.17 2k7nA1 TRP 9 HE1 -0.09 -0.00 -0.08 -0.04 10.20 9.98 2k7nA1 TRP 9 HE3 0.01 0.04 0.02 -0.04 7.59 7.62 2k7nA1 TRP 9 HZ2 -0.07 -0.02 -0.01 -0.04 7.44 7.31 2k7nA1 TRP 9 HZ3 0.01 0.02 0.04 -0.04 7.13 7.16 2k7nA1 TRP 9 HH2 -0.02 -0.06 0.04 -0.04 7.19 7.11 2k7nA1 GLN 10 H -0.09 0.18 0.01 -0.55 8.47 8.02 2k7nA1 GLN 10 HA -0.24 0.26 0.93 -0.75 4.36 4.55 2k7nA1 GLN 10 HB2 0.17 -0.05 0.10 -0.04 2.15 2.34 2k7nA1 GLN 10 HB3 0.23 0.04 -0.04 -0.04 2.02 2.21 2k7nA1 GLN 10 HG2 0.16 -0.03 -0.20 -0.04 2.40 2.29 2k7nA1 GLN 10 HG3 0.06 0.10 -0.26 -0.04 2.39 2.26 2k7nA1 GLN 10 HE21 0.09 -0.05 -0.90 -0.04 6.97 6.07 2k7nA1 GLN 10 HE22 0.11 0.10 -0.33 -0.04 7.69 7.53 2k7nA1 PRO 11 HA -0.82 0.09 0.51 -0.51 4.44 3.71 2k7nA1 PRO 11 HB2 -0.39 0.22 -0.09 -0.04 2.28 1.98 2k7nA1 PRO 11 HB3 -0.63 -0.06 0.03 -0.04 2.02 1.32 2k7nA1 PRO 11 HG2 -0.58 0.13 -0.54 -0.04 2.03 1.00 2k7nA1 PRO 11 HG3 -2.52 0.01 -0.07 -0.04 2.03 -0.59 2k7nA1 PRO 11 HD2 -0.42 0.07 0.13 -0.04 3.68 3.42 2k7nA1 PRO 11 HD3 -0.93 0.37 -0.21 -0.04 3.65 2.84 2k7nA1 PRO 12 HA -0.46 0.10 0.39 -0.51 4.44 3.95 2k7nA1 PRO 12 HB2 -0.24 -0.01 0.11 -0.04 2.28 2.10 2k7nA1 PRO 12 HB3 -1.09 0.03 0.14 -0.04 2.02 1.06 2k7nA1 PRO 12 HG2 -0.21 0.01 0.01 -0.04 2.03 1.80 2k7nA1 PRO 12 HG3 -0.33 0.05 0.07 -0.04 2.03 1.78 2k7nA1 PRO 12 HD2 -0.32 0.04 0.20 -0.04 3.68 3.57 2k7nA1 PRO 12 HD3 -0.56 0.20 0.21 -0.04 3.65 3.47 2k7nA1 ASN 13 H -0.18 0.06 -0.76 -0.55 8.53 7.11 2k7nA1 ASN 13 HA -0.00 0.19 1.01 -0.75 4.76 5.20 2k7nA1 ASN 13 HB2 -0.03 -0.00 -0.15 -0.04 2.88 2.65 2k7nA1 ASN 13 HB3 -0.05 -0.12 -0.00 -0.04 2.79 2.58 2k7nA1 ASN 13 HD21 -0.00 0.18 -0.32 -0.04 7.03 6.85 2k7nA1 ASN 13 HD22 0.01 -0.10 -0.12 -0.04 7.74 7.49 2k7nA1 VAL 14 H -0.05 0.76 0.44 -0.55 8.24 8.84 2k7nA1 VAL 14 HA -0.06 -0.02 1.05 -0.75 4.13 4.34 2k7nA1 VAL 14 HB -0.23 0.05 -0.09 -0.04 2.12 1.81 2k7nA1 VAL 14 HG13 -0.08 -0.01 -0.24 -0.04 0.97 0.60 2k7nA1 VAL 14 HG23 -0.26 0.01 -0.15 -0.04 0.95 0.51 2k7nA1 TYR 15 H -0.27 0.65 0.35 -0.55 8.29 8.47 2k7nA1 TYR 15 HA -0.04 0.17 1.13 -0.75 4.56 5.07 2k7nA1 TYR 15 HB2 0.02 -0.04 -0.05 -0.04 3.06 2.94 2k7nA1 TYR 15 HB3 0.00 0.01 -0.06 -0.04 2.98 2.89 2k7nA1 TYR 15 HD2 0.05 -0.02 -0.12 -0.04 7.15 7.02 2k7nA1 TYR 15 HE2 0.12 0.01 -0.13 -0.04 6.85 6.81 2k7nA1 LEU 16 H 0.07 0.72 0.20 -0.55 8.37 8.82 2k7nA1 LEU 16 HA -0.04 0.21 1.01 -0.75 4.35 4.78 2k7nA1 LEU 16 HB2 0.09 -0.09 0.21 -0.04 1.64 1.81 2k7nA1 LEU 16 HB3 0.02 0.01 -0.05 -0.04 1.64 1.58 2k7nA1 LEU 16 HG -0.15 0.09 -0.09 -0.04 1.64 1.44 2k7nA1 LEU 16 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.67 2k7nA1 LEU 16 HD23 -0.45 0.02 -0.23 -0.04 0.89 0.19 2k7nA1 GLU 17 H 0.14 0.83 0.30 -0.55 8.60 9.32 2k7nA1 GLU 17 HA 0.13 0.05 1.00 -0.75 4.29 4.71 2k7nA1 GLU 17 HB2 0.16 -0.04 0.31 -0.04 2.09 2.49 2k7nA1 GLU 17 HB3 0.12 0.09 0.11 -0.04 1.99 2.28 2k7nA1 GLU 17 HG2 0.19 -0.07 -0.02 -0.04 2.34 2.39 2k7nA1 GLU 17 HG3 0.43 0.06 0.01 -0.04 2.34 2.80 2k7nA1 THR 18 H 0.12 0.45 0.30 -0.55 8.28 8.60 2k7nA1 THR 18 HA 0.12 0.07 0.91 -0.75 4.39 4.73 2k7nA1 THR 18 HB 0.22 -0.00 0.11 -0.04 4.32 4.60 2k7nA1 THR 18 HG23 0.35 0.04 -0.25 -0.04 1.22 1.32 2k7nA1 SER 19 H 0.11 0.38 0.29 -0.55 8.46 8.70 2k7nA1 SER 19 HA 0.06 0.14 0.52 -0.75 4.49 4.46 2k7nA1 SER 19 HB2 0.05 0.06 0.11 -0.04 3.95 4.13 2k7nA1 SER 19 HB3 0.06 0.04 0.16 -0.04 3.93 4.15 2k7nA1 MET 20 H 0.08 -0.10 -0.33 -0.55 8.47 7.57 2k7nA1 MET 20 HA 0.03 0.22 0.68 -0.75 4.52 4.70 2k7nA1 MET 20 HB2 0.03 -0.11 -0.03 -0.04 2.15 2.00 2k7nA1 MET 20 HB3 0.01 0.02 -0.08 -0.04 2.03 1.93 2k7nA1 MET 20 HG2 0.04 -0.07 -0.12 -0.04 2.63 2.43 2k7nA1 MET 20 HG3 -0.01 0.02 -0.07 -0.04 2.56 2.46 2k7nA1 MET 20 HE3 -0.01 0.02 -0.06 -0.04 2.10 2.01 2k7nA1 GLY 21 H 0.07 -0.06 -0.18 -0.55 8.43 7.71 2k7nA1 GLY 21 HA2 0.04 0.17 0.34 -0.51 4.01 4.05 2k7nA1 GLY 21 HA3 0.04 -0.03 0.39 -0.51 4.01 3.89 2k7nA1 ILE 22 H 0.05 0.21 0.19 -0.55 8.25 8.14 2k7nA1 ILE 22 HA 0.10 0.21 1.00 -0.75 4.18 4.75 2k7nA1 ILE 22 HB 0.06 0.06 -0.09 -0.04 1.89 1.87 2k7nA1 ILE 22 HG12 0.10 -0.04 -0.32 -0.04 1.49 1.18 2k7nA1 ILE 22 HG13 0.17 0.01 -0.31 -0.04 1.21 1.03 2k7nA1 ILE 22 HG23 0.02 0.01 0.04 -0.04 0.93 0.96 2k7nA1 ILE 22 HD13 -0.00 0.01 -0.10 -0.04 0.88 0.74 2k7nA1 ILE 23 H 0.12 0.81 0.22 -0.55 8.25 8.84 2k7nA1 ILE 23 HA 0.06 0.10 0.99 -0.75 4.18 4.57 2k7nA1 ILE 23 HB 0.15 0.00 0.15 -0.04 1.89 2.16 2k7nA1 ILE 23 HG12 0.17 0.02 -0.19 -0.04 1.49 1.44 2k7nA1 ILE 23 HG13 0.26 0.01 -0.12 -0.04 1.21 1.31 2k7nA1 ILE 23 HG23 0.10 0.00 -0.14 -0.04 0.93 0.86 2k7nA1 ILE 23 HD13 0.04 0.07 -0.22 -0.04 0.88 0.72 2k7nA1 VAL 24 H 0.04 0.24 0.05 -0.55 8.24 8.02 2k7nA1 VAL 24 HA 0.04 0.24 1.17 -0.75 4.13 4.83 2k7nA1 VAL 24 HB 0.03 0.30 0.11 -0.04 2.12 2.51 2k7nA1 VAL 24 HG13 0.05 0.01 -0.08 -0.04 0.97 0.91 2k7nA1 VAL 24 HG23 0.07 -0.02 -0.09 -0.04 0.95 0.87 2k7nA1 LEU 25 H -0.05 0.72 0.45 -0.55 8.37 8.95 2k7nA1 LEU 25 HA -0.03 0.15 0.95 -0.75 4.35 4.67 2k7nA1 LEU 25 HB2 -0.13 0.01 0.02 -0.04 1.64 1.50 2k7nA1 LEU 25 HB3 -0.08 -0.07 -0.18 -0.04 1.64 1.27 2k7nA1 LEU 25 HG -0.24 0.03 -0.06 -0.04 1.64 1.33 2k7nA1 LEU 25 HD13 -0.37 0.00 -0.36 -0.04 0.93 0.16 2k7nA1 LEU 25 HD23 -0.43 -0.02 -0.18 -0.04 0.89 0.23 2k7nA1 GLU 26 H -0.01 0.61 0.44 -0.55 8.60 9.10 2k7nA1 GLU 26 HA 0.03 0.23 1.23 -0.75 4.29 5.03 2k7nA1 GLU 26 HB2 0.09 0.18 0.19 -0.04 2.09 2.51 2k7nA1 GLU 26 HB3 0.03 -0.06 -0.01 -0.04 1.99 1.91 2k7nA1 GLU 26 HG2 0.07 0.08 0.10 -0.04 2.34 2.55 2k7nA1 GLU 26 HG3 0.14 -0.14 -0.13 -0.04 2.34 2.17 2k7nA1 LEU 27 H 0.27 0.63 0.37 -0.55 8.37 9.09 2k7nA1 LEU 27 HA 0.13 0.24 0.97 -0.75 4.35 4.94 2k7nA1 LEU 27 HB2 0.13 0.02 0.03 -0.04 1.64 1.78 2k7nA1 LEU 27 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.55 2k7nA1 LEU 27 HG 0.10 0.02 -0.03 -0.04 1.64 1.69 2k7nA1 LEU 27 HD13 -0.28 -0.00 -0.34 -0.04 0.93 0.27 2k7nA1 LEU 27 HD23 0.21 0.02 -0.09 -0.04 0.89 0.99 2k7nA1 TYR 28 H 0.29 0.39 0.08 -0.55 8.29 8.50 2k7nA1 TYR 28 HA 0.17 0.16 0.78 -0.75 4.56 4.91 2k7nA1 TYR 28 HB2 0.14 0.09 0.25 -0.04 3.06 3.49 2k7nA1 TYR 28 HB3 0.08 -0.22 0.18 -0.04 2.98 2.98 2k7nA1 TYR 28 HD2 0.25 -0.02 -0.26 -0.04 7.15 7.07 2k7nA1 TYR 28 HE2 0.07 0.04 -0.24 -0.04 6.85 6.68 2k7nA1 TRP 29 H 0.49 0.49 0.14 -0.55 7.97 8.54 2k7nA1 TRP 29 HA -0.02 0.17 0.52 -0.75 4.62 4.54 2k7nA1 TRP 29 HB2 -0.03 0.02 0.04 -0.04 3.23 3.22 2k7nA1 TRP 29 HB3 -0.02 0.06 0.08 -0.04 3.23 3.31 2k7nA1 TRP 29 HD1 -0.00 0.31 0.01 -0.04 7.22 7.50 2k7nA1 TRP 29 HE1 -0.03 0.05 0.06 -0.04 10.20 10.24 2k7nA1 TRP 29 HE3 -0.02 -0.01 -0.02 -0.04 7.59 7.50 2k7nA1 TRP 29 HZ2 -0.07 0.06 -0.18 -0.04 7.44 7.20 2k7nA1 TRP 29 HZ3 -0.03 -0.00 -0.04 -0.04 7.13 7.02 2k7nA1 TRP 29 HH2 -0.06 -0.02 -0.09 -0.04 7.19 6.98 2k7nA1 LYS 30 H 0.14 -0.09 -0.40 -0.55 8.42 7.51 2k7nA1 LYS 30 HA 0.07 0.17 0.43 -0.75 4.32 4.24 2k7nA1 LYS 30 HB2 -0.02 -0.11 0.07 -0.04 1.87 1.77 2k7nA1 LYS 30 HB3 0.04 0.09 -0.04 -0.04 1.79 1.84 2k7nA1 LYS 30 HG2 -0.09 0.03 -0.00 -0.04 1.46 1.36 2k7nA1 LYS 30 HG3 -0.00 0.07 -0.00 -0.04 1.46 1.48 2k7nA1 LYS 30 HD2 -0.03 0.07 -0.01 -0.04 1.69 1.68 2k7nA1 LYS 30 HD3 0.09 -0.18 -0.05 -0.04 1.68 1.50 2k7nA1 LYS 30 HE2 -0.02 0.12 0.14 -0.04 2.99 3.19 2k7nA1 LYS 30 HE3 -0.28 -0.10 0.09 -0.04 2.99 2.65 2k7nA1 HIS 31 H 0.13 -0.10 -0.15 -0.55 8.41 7.75 2k7nA1 HIS 31 HA -0.01 0.28 0.91 -0.75 4.63 5.06 2k7nA1 HIS 31 HB2 0.14 -0.01 -0.15 -0.04 3.26 3.19 2k7nA1 HIS 31 HB3 0.13 -0.03 0.02 -0.04 3.20 3.27 2k7nA1 HIS 31 HD2 0.10 -0.01 0.02 -0.04 6.97 7.05 2k7nA1 HIS 31 HE1 0.12 0.01 0.04 -0.04 7.75 7.88 2k7nA1 ALA 32 H -0.12 0.11 -0.00 -0.55 8.40 7.84 2k7nA1 ALA 32 HA -0.39 0.29 1.03 -0.75 4.34 4.52 2k7nA1 ALA 32 HB3 -0.94 -0.00 0.19 -0.04 1.41 0.62 2k7nA1 PRO 33 HA -0.20 0.12 0.31 -0.51 4.44 4.16 2k7nA1 PRO 33 HB2 -0.11 0.04 -0.04 -0.04 2.28 2.12 2k7nA1 PRO 33 HB3 -0.09 0.08 0.06 -0.04 2.02 2.03 2k7nA1 PRO 33 HG2 -0.09 0.07 0.03 -0.04 2.03 1.99 2k7nA1 PRO 33 HG3 -0.10 0.10 -0.09 -0.04 2.03 1.89 2k7nA1 PRO 33 HD2 -0.14 0.04 0.19 -0.04 3.68 3.73 2k7nA1 PRO 33 HD3 -0.20 0.51 -0.06 -0.04 3.65 3.86 2k7nA1 LYS 34 H -0.21 0.08 -0.28 -0.55 8.42 7.46 2k7nA1 LYS 34 HA -0.36 0.24 0.77 -0.75 4.32 4.22 2k7nA1 LYS 34 HB2 -0.22 -0.06 0.10 -0.04 1.87 1.65 2k7nA1 LYS 34 HB3 -0.70 0.05 -0.02 -0.04 1.79 1.08 2k7nA1 LYS 34 HG2 -0.18 0.04 -0.01 -0.04 1.46 1.27 2k7nA1 LYS 34 HG3 -0.21 0.06 -0.07 -0.04 1.46 1.19 2k7nA1 LYS 34 HD2 -0.09 -0.11 0.01 -0.04 1.69 1.46 2k7nA1 LYS 34 HD3 0.04 0.02 0.03 -0.04 1.68 1.73 2k7nA1 LYS 34 HE2 0.26 0.01 -0.02 -0.04 2.99 3.19 2k7nA1 LYS 34 HE3 0.04 0.03 -0.03 -0.04 2.99 2.98 2k7nA1 THR 35 H -0.22 0.09 -0.03 -0.55 8.28 7.57 2k7nA1 THR 35 HA -0.18 0.10 0.31 -0.75 4.39 3.86 2k7nA1 THR 35 HB -0.07 0.05 0.13 -0.04 4.32 4.38 2k7nA1 THR 35 HG23 0.32 0.01 -0.02 -0.04 1.22 1.50 2k7nA1 CYS 36 H -0.36 0.45 -0.24 -0.55 8.50 7.80 2k7nA1 CYS 36 HA -0.40 -0.01 0.28 -0.75 4.58 3.70 2k7nA1 CYS 36 HB2 -3.04 -0.01 -0.15 -0.04 2.97 -0.27 2k7nA1 CYS 36 HB3 -0.74 0.00 -0.42 -0.04 2.97 1.77 2k7nA1 LYS 37 H -0.53 0.19 -0.53 -0.55 8.42 7.00 2k7nA1 LYS 37 HA -0.43 0.06 0.38 -0.75 4.32 3.57 2k7nA1 LYS 37 HB2 -0.36 0.19 0.15 -0.04 1.87 1.80 2k7nA1 LYS 37 HB3 -0.32 0.06 0.09 -0.04 1.79 1.57 2k7nA1 LYS 37 HG2 -0.16 0.02 0.04 -0.04 1.46 1.32 2k7nA1 LYS 37 HG3 -0.15 -0.05 0.00 -0.04 1.46 1.22 2k7nA1 LYS 37 HD2 -0.15 0.03 0.03 -0.04 1.69 1.56 2k7nA1 LYS 37 HD3 -0.02 0.02 0.03 -0.04 1.68 1.67 2k7nA1 LYS 37 HE2 -0.20 -0.03 0.02 -0.04 2.99 2.73 2k7nA1 LYS 37 HE3 0.24 0.01 -0.03 -0.04 2.99 3.17 2k7nA1 ASN 38 H -0.36 0.58 -0.13 -0.55 8.53 8.08 2k7nA1 ASN 38 HA -0.31 0.04 0.32 -0.75 4.76 4.05 2k7nA1 ASN 38 HB2 -0.52 0.04 0.03 -0.04 2.88 2.39 2k7nA1 ASN 38 HB3 -0.54 0.04 0.15 -0.04 2.79 2.40 2k7nA1 ASN 38 HD21 -0.10 -0.07 -0.12 -0.04 7.03 6.71 2k7nA1 ASN 38 HD22 -0.30 -0.02 0.01 -0.04 7.74 7.39 2k7nA1 PHE 39 H -0.17 0.51 -0.06 -0.55 8.34 8.07 2k7nA1 PHE 39 HA 0.10 0.02 0.33 -0.75 4.62 4.32 2k7nA1 PHE 39 HB2 -0.05 0.08 0.06 -0.04 3.15 3.20 2k7nA1 PHE 39 HB3 0.04 -0.03 -0.08 -0.04 3.06 2.95 2k7nA1 PHE 39 HD2 0.13 0.08 -0.03 -0.04 7.28 7.42 2k7nA1 PHE 39 HE2 0.22 -0.03 -0.23 -0.04 7.38 7.30 2k7nA1 PHE 39 HZ 0.16 0.00 -0.01 -0.04 7.32 7.44 2k7nA1 ALA 40 H 0.05 0.41 -0.30 -0.55 8.40 8.02 2k7nA1 ALA 40 HA 0.16 0.01 0.37 -0.75 4.34 4.12 2k7nA1 ALA 40 HB3 0.24 0.02 0.05 -0.04 1.41 1.69 2k7nA1 GLU 41 H -0.02 0.70 -0.21 -0.55 8.60 8.53 2k7nA1 GLU 41 HA 0.03 0.04 0.39 -0.75 4.29 4.00 2k7nA1 GLU 41 HB2 -0.08 0.35 0.19 -0.04 2.09 2.51 2k7nA1 GLU 41 HB3 -0.04 -0.08 -0.03 -0.04 1.99 1.80 2k7nA1 GLU 41 HG2 -0.03 -0.03 -0.09 -0.04 2.34 2.14 2k7nA1 GLU 41 HG3 0.00 -0.00 -0.05 -0.04 2.34 2.25 2k7nA1 LEU 42 H 0.01 0.57 -0.13 -0.55 8.37 8.27 2k7nA1 LEU 42 HA -0.01 0.06 0.51 -0.75 4.35 4.16 2k7nA1 LEU 42 HB2 -0.09 0.18 0.15 -0.04 1.64 1.85 2k7nA1 LEU 42 HB3 -0.23 -0.15 0.08 -0.04 1.64 1.30 2k7nA1 LEU 42 HG -0.76 -0.09 0.07 -0.04 1.64 0.81 2k7nA1 LEU 42 HD13 -0.22 -0.03 0.04 -0.04 0.93 0.67 2k7nA1 LEU 42 HD23 -0.13 0.02 -0.02 -0.04 0.89 0.72 2k7nA1 ALA 43 H 0.22 0.46 -0.36 -0.55 8.40 8.17 2k7nA1 ALA 43 HA 0.39 -0.09 0.54 -0.75 4.34 4.43 2k7nA1 ALA 43 HB3 0.10 0.04 0.07 -0.04 1.41 1.58 2k7nA1 ARG 44 H 0.09 0.64 0.02 -0.55 8.46 8.65 2k7nA1 ARG 44 HA 0.07 0.08 0.52 -0.75 4.34 4.25 2k7nA1 ARG 44 HB2 0.07 -0.01 0.09 -0.04 1.90 2.01 2k7nA1 ARG 44 HB3 0.05 -0.01 0.09 -0.04 1.80 1.90 2k7nA1 ARG 44 HG2 0.06 -0.11 -0.11 -0.04 1.67 1.47 2k7nA1 ARG 44 HG3 0.07 0.20 0.19 -0.04 1.67 2.09 2k7nA1 ARG 44 HD2 0.05 -0.08 -0.02 -0.04 3.22 3.12 2k7nA1 ARG 44 HD3 0.05 0.09 -0.35 -0.04 3.22 2.97 2k7nA1 ARG 45 H 0.07 0.08 -0.59 -0.55 8.46 7.47 2k7nA1 ARG 45 HA 0.05 0.12 0.67 -0.75 4.34 4.42 2k7nA1 ARG 45 HB2 0.03 0.26 0.18 -0.04 1.90 2.34 2k7nA1 ARG 45 HB3 0.05 -0.11 0.06 -0.04 1.80 1.76 2k7nA1 ARG 45 HG2 0.02 0.05 0.01 -0.04 1.67 1.71 2k7nA1 ARG 45 HG3 0.01 -0.14 -0.04 -0.04 1.67 1.46 2k7nA1 ARG 45 HD2 0.03 0.08 0.04 -0.04 3.22 3.33 2k7nA1 ARG 45 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.10 2k7nA1 GLY 46 H 0.08 0.31 -0.03 -0.55 8.43 8.25 2k7nA1 GLY 46 HA2 -0.02 0.07 0.39 -0.51 4.01 3.95 2k7nA1 GLY 46 HA3 0.00 0.23 0.94 -0.51 4.01 4.68 2k7nA1 TYR 47 H 0.13 0.52 0.33 -0.55 8.29 8.72 2k7nA1 TYR 47 HA -0.09 0.20 0.62 -0.75 4.56 4.54 2k7nA1 TYR 47 HB2 -0.14 -0.02 0.11 -0.04 3.06 2.97 2k7nA1 TYR 47 HB3 -0.24 0.18 0.24 -0.04 2.98 3.12 2k7nA1 TYR 47 HD2 -0.78 0.05 -0.01 -0.04 7.15 6.37 2k7nA1 TYR 47 HE2 -0.28 -0.01 0.04 -0.04 6.85 6.56 2k7nA1 TYR 48 H 0.05 0.19 0.05 -0.55 8.29 8.04 2k7nA1 TYR 48 HA -0.47 0.03 0.30 -0.75 4.56 3.66 2k7nA1 TYR 48 HB2 -0.11 0.08 -0.00 -0.04 3.06 2.99 2k7nA1 TYR 48 HB3 -0.08 -0.01 0.01 -0.04 2.98 2.86 2k7nA1 TYR 48 HD2 0.14 0.02 -0.04 -0.04 7.15 7.23 2k7nA1 TYR 48 HE2 0.37 0.07 -0.13 -0.04 6.85 7.11 2k7nA1 ASN 49 H -0.08 0.09 -0.70 -0.55 8.53 7.29 2k7nA1 ASN 49 HA -0.06 0.23 0.27 -0.75 4.76 4.45 2k7nA1 ASN 49 HB2 -0.06 0.13 -0.01 -0.04 2.88 2.90 2k7nA1 ASN 49 HB3 -0.05 0.07 0.20 -0.04 2.79 2.97 2k7nA1 ASN 49 HD21 -0.11 0.10 0.10 -0.04 7.03 7.09 2k7nA1 ASN 49 HD22 -0.44 0.09 0.12 -0.04 7.74 7.47 2k7nA1 GLY 50 H -0.19 0.05 -0.96 -0.55 8.43 6.79 2k7nA1 GLY 50 HA2 -0.07 0.17 0.53 -0.51 4.01 4.13 2k7nA1 GLY 50 HA3 -0.10 -0.03 0.34 -0.51 4.01 3.72 2k7nA1 THR 51 H -0.15 0.50 0.05 -0.55 8.28 8.12 2k7nA1 THR 51 HA -0.18 0.23 0.76 -0.75 4.39 4.45 2k7nA1 THR 51 HB -0.23 -0.12 0.01 -0.04 4.32 3.94 2k7nA1 THR 51 HG23 -0.77 0.03 -0.22 -0.04 1.22 0.22 2k7nA1 LYS 52 H -0.15 0.52 0.23 -0.55 8.42 8.46 2k7nA1 LYS 52 HA -0.12 -0.00 1.01 -0.75 4.32 4.46 2k7nA1 LYS 52 HB2 0.04 0.09 -0.08 -0.04 1.87 1.87 2k7nA1 LYS 52 HB3 -0.02 0.03 -0.29 -0.04 1.79 1.47 2k7nA1 LYS 52 HG2 -0.04 0.08 0.02 -0.04 1.46 1.48 2k7nA1 LYS 52 HG3 0.08 0.04 -0.38 -0.04 1.46 1.15 2k7nA1 LYS 52 HD2 0.06 -0.01 -0.07 -0.04 1.69 1.62 2k7nA1 LYS 52 HD3 0.04 -0.01 -0.12 -0.04 1.68 1.55 2k7nA1 LYS 52 HE2 -0.02 -0.03 -0.20 -0.04 2.99 2.70 2k7nA1 LYS 52 HE3 -0.04 0.06 -0.04 -0.04 2.99 2.93 2k7nA1 PHE 53 H 0.12 0.80 0.36 -0.55 8.34 9.07 2k7nA1 PHE 53 HA -0.01 0.04 1.08 -0.75 4.62 4.97 2k7nA1 PHE 53 HB2 0.02 0.05 0.19 -0.04 3.15 3.38 2k7nA1 PHE 53 HB3 0.02 0.03 -0.07 -0.04 3.06 2.99 2k7nA1 PHE 53 HD2 0.02 0.13 -0.33 -0.04 7.28 7.05 2k7nA1 PHE 53 HE2 0.11 -0.03 -0.21 -0.04 7.38 7.20 2k7nA1 PHE 53 HZ 0.15 -0.02 -0.16 -0.04 7.32 7.24 2k7nA1 HIS 54 H 0.16 0.45 0.28 -0.55 8.41 8.75 2k7nA1 HIS 54 HA 0.02 0.17 0.49 -0.75 4.63 4.56 2k7nA1 HIS 54 HB2 -0.02 0.07 -0.07 -0.04 3.26 3.20 2k7nA1 HIS 54 HB3 -0.01 -0.06 -0.06 -0.04 3.20 3.03 2k7nA1 HIS 54 HD2 -0.01 0.05 -0.02 -0.04 6.97 6.94 2k7nA1 HIS 54 HE1 -0.01 0.02 -0.11 -0.04 7.75 7.61 2k7nA1 ARG 55 H 0.12 0.27 0.14 -0.55 8.46 8.43 2k7nA1 ARG 55 HA -0.07 0.23 0.91 -0.75 4.34 4.65 2k7nA1 ARG 55 HB2 0.01 -0.17 0.15 -0.04 1.90 1.86 2k7nA1 ARG 55 HB3 -0.05 0.05 -0.01 -0.04 1.80 1.74 2k7nA1 ARG 55 HG2 0.06 -0.11 -0.42 -0.04 1.67 1.15 2k7nA1 ARG 55 HG3 -0.01 -0.00 -0.10 -0.04 1.67 1.52 2k7nA1 ARG 55 HD2 -0.10 -0.03 -0.02 -0.04 3.22 3.03 2k7nA1 ARG 55 HD3 -0.16 0.25 0.11 -0.04 3.22 3.37 2k7nA1 ILE 56 H -0.04 0.27 0.01 -0.55 8.25 7.94 2k7nA1 ILE 56 HA 0.02 0.13 1.08 -0.75 4.18 4.66 2k7nA1 ILE 56 HB -0.02 0.04 0.18 -0.04 1.89 2.05 2k7nA1 ILE 56 HG12 -0.04 0.05 -0.10 -0.04 1.49 1.36 2k7nA1 ILE 56 HG13 0.01 -0.04 -0.28 -0.04 1.21 0.87 2k7nA1 ILE 56 HG23 -0.03 0.04 -0.05 -0.04 0.93 0.85 2k7nA1 ILE 56 HD13 0.06 -0.03 -0.36 -0.04 0.88 0.51 2k7nA1 ILE 57 H 0.03 0.57 0.22 -0.55 8.25 8.53 2k7nA1 ILE 57 HA -0.06 0.19 1.01 -0.75 4.18 4.57 2k7nA1 ILE 57 HB 0.02 -0.24 0.16 -0.04 1.89 1.79 2k7nA1 ILE 57 HG12 -0.23 0.07 -0.09 -0.04 1.49 1.20 2k7nA1 ILE 57 HG13 -0.12 -0.06 -0.14 -0.04 1.21 0.84 2k7nA1 ILE 57 HG23 -0.34 0.06 -0.06 -0.04 0.93 0.55 2k7nA1 ILE 57 HD13 -0.58 -0.01 -0.05 -0.04 0.88 0.21 2k7nA1 LYS 58 H -0.00 0.14 0.09 -0.55 8.42 8.10 2k7nA1 LYS 58 HA 0.05 0.30 0.39 -0.75 4.32 4.31 2k7nA1 LYS 58 HB2 0.03 -0.06 0.08 -0.04 1.87 1.88 2k7nA1 LYS 58 HB3 0.03 -0.02 0.04 -0.04 1.79 1.80 2k7nA1 LYS 58 HG2 0.01 0.05 -0.26 -0.04 1.46 1.22 2k7nA1 LYS 58 HG3 -0.00 -0.02 -0.05 -0.04 1.46 1.34 2k7nA1 LYS 58 HD2 -0.01 -0.08 -0.14 -0.04 1.69 1.41 2k7nA1 LYS 58 HD3 -0.01 -0.07 -0.00 -0.04 1.68 1.55 2k7nA1 LYS 58 HE2 0.01 -0.06 0.00 -0.04 2.99 2.90 2k7nA1 LYS 58 HE3 0.00 0.36 0.09 -0.04 2.99 3.40 2k7nA1 ASP 59 H 0.09 0.14 0.08 -0.55 8.40 8.16 2k7nA1 ASP 59 HA 0.12 0.02 0.18 -0.75 4.63 4.18 2k7nA1 ASP 59 HB2 0.13 0.18 -0.10 -0.04 2.71 2.88 2k7nA1 ASP 59 HB3 0.12 0.02 0.16 -0.04 2.70 2.96 2k7nA1 PHE 60 H 0.24 0.28 -0.39 -0.55 8.34 7.92 2k7nA1 PHE 60 HA 0.37 0.20 0.86 -0.75 4.62 5.29 2k7nA1 PHE 60 HB2 0.02 0.17 -0.36 -0.04 3.15 2.94 2k7nA1 PHE 60 HB3 0.04 -0.23 0.17 -0.04 3.06 3.01 2k7nA1 PHE 60 HD2 -0.06 0.04 -0.13 -0.04 7.28 7.09 2k7nA1 PHE 60 HE2 -0.61 -0.01 -0.07 -0.04 7.38 6.65 2k7nA1 PHE 60 HZ -1.28 -0.01 -0.05 -0.04 7.32 5.94 2k7nA1 MET 61 H 0.39 0.42 0.26 -0.55 8.47 8.99 2k7nA1 MET 61 HA 0.27 0.08 0.89 -0.75 4.52 5.00 2k7nA1 MET 61 HB2 0.42 0.00 -0.09 -0.04 2.15 2.44 2k7nA1 MET 61 HB3 0.40 0.06 -0.25 -0.04 2.03 2.20 2k7nA1 MET 61 HG2 0.62 -0.04 -0.13 -0.04 2.63 3.05 2k7nA1 MET 61 HG3 0.13 -0.00 -0.28 -0.04 2.56 2.37 2k7nA1 MET 61 HE3 -0.03 0.01 -0.11 -0.04 2.10 1.92 2k7nA1 ILE 62 H 0.27 0.73 0.30 -0.55 8.25 9.00 2k7nA1 ILE 62 HA 0.11 0.46 1.21 -0.75 4.18 5.21 2k7nA1 ILE 62 HB 0.10 -0.14 0.19 -0.04 1.89 2.00 2k7nA1 ILE 62 HG12 0.02 0.11 -0.08 -0.04 1.49 1.50 2k7nA1 ILE 62 HG13 0.09 -0.13 -0.34 -0.04 1.21 0.79 2k7nA1 ILE 62 HG23 -0.08 0.01 -0.13 -0.04 0.93 0.70 2k7nA1 ILE 62 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.70 2k7nA1 GLN 63 H 0.12 0.67 0.30 -0.55 8.47 9.01 2k7nA1 GLN 63 HA 0.20 0.12 0.84 -0.75 4.36 4.77 2k7nA1 GLN 63 HB2 0.00 0.02 0.07 -0.04 2.15 2.20 2k7nA1 GLN 63 HB3 0.07 -0.16 0.18 -0.04 2.02 2.07 2k7nA1 GLN 63 HG2 0.07 0.11 -0.05 -0.04 2.40 2.49 2k7nA1 GLN 63 HG3 -0.01 0.02 -0.09 -0.04 2.39 2.27 2k7nA1 GLN 63 HE21 0.03 0.01 -0.17 -0.04 6.97 6.80 2k7nA1 GLN 63 HE22 -0.03 -0.14 -0.37 -0.04 7.69 7.11 2k7nA1 GLY 64 H -0.26 0.77 0.43 -0.55 8.43 8.82 2k7nA1 GLY 64 HA2 -0.32 0.17 1.08 -0.51 4.01 4.43 2k7nA1 GLY 64 HA3 -0.77 -0.00 0.21 -0.51 4.01 2.93 2k7nA1 GLY 65 H -0.31 0.96 0.29 -0.55 8.43 8.83 2k7nA1 GLY 65 HA2 -0.16 0.02 0.24 -0.51 4.01 3.60 2k7nA1 GLY 65 HA3 -0.07 0.07 1.00 -0.51 4.01 4.50 2k7nA1 ASP 66 H 0.07 0.10 0.07 -0.55 8.40 8.10 2k7nA1 ASP 66 HA 0.01 -0.14 0.45 -0.75 4.63 4.19 2k7nA1 ASP 66 HB2 -0.09 0.08 -0.17 -0.04 2.71 2.49 2k7nA1 ASP 66 HB3 -0.22 0.24 0.12 -0.04 2.70 2.79 2k7nA1 PRO 67 HA -0.09 0.35 0.52 -0.51 4.44 4.70 2k7nA1 PRO 67 HB2 -0.03 0.10 -0.01 -0.04 2.28 2.30 2k7nA1 PRO 67 HB3 -0.13 0.19 -0.00 -0.04 2.02 2.03 2k7nA1 PRO 67 HG2 0.06 0.05 -0.01 -0.04 2.03 2.08 2k7nA1 PRO 67 HG3 0.22 0.06 0.07 -0.04 2.03 2.34 2k7nA1 PRO 67 HD2 0.11 -0.24 0.30 -0.04 3.68 3.80 2k7nA1 PRO 67 HD3 0.10 0.17 0.08 -0.04 3.65 3.95 2k7nA1 THR 68 H -0.04 -0.18 -0.31 -0.55 8.28 7.20 2k7nA1 THR 68 HA -0.03 0.24 0.42 -0.75 4.39 4.26 2k7nA1 THR 68 HB -0.03 0.10 -0.04 -0.04 4.32 4.30 2k7nA1 THR 68 HG23 -0.02 0.04 -0.16 -0.04 1.22 1.03 2k7nA1 GLY 69 H -0.12 -0.07 -0.20 -0.55 8.43 7.50 2k7nA1 GLY 69 HA2 -0.28 0.06 0.27 -0.51 4.01 3.54 2k7nA1 GLY 69 HA3 -0.08 0.23 0.55 -0.51 4.01 4.20 2k7nA1 THR 70 H -0.09 -0.25 -0.04 -0.55 8.28 7.34 2k7nA1 THR 70 HA -0.02 0.35 0.89 -0.75 4.39 4.85 2k7nA1 THR 70 HB -0.03 0.13 -0.17 -0.04 4.32 4.21 2k7nA1 THR 70 HG23 -0.03 -0.08 -0.09 -0.04 1.22 0.98 2k7nA1 GLY 71 H -0.09 -0.20 0.10 -0.55 8.43 7.70 2k7nA1 GLY 71 HA2 -0.02 0.04 0.22 -0.51 4.01 3.73 2k7nA1 GLY 71 HA3 0.00 0.36 0.85 -0.51 4.01 4.71 2k7nA1 ARG 72 H -0.02 -0.11 0.01 -0.55 8.46 7.78 2k7nA1 ARG 72 HA 0.02 0.24 0.83 -0.75 4.34 4.67 2k7nA1 ARG 72 HB2 -0.00 0.07 0.02 -0.04 1.90 1.95 2k7nA1 ARG 72 HB3 0.01 0.07 -0.09 -0.04 1.80 1.75 2k7nA1 ARG 72 HG2 -0.01 0.06 -0.10 -0.04 1.67 1.57 2k7nA1 ARG 72 HG3 -0.01 -0.18 -0.13 -0.04 1.67 1.30 2k7nA1 ARG 72 HD2 -0.03 -0.08 -0.06 -0.04 3.22 3.01 2k7nA1 ARG 72 HD3 -0.03 0.21 -0.34 -0.04 3.22 3.02 2k7nA1 GLY 73 H -0.03 -0.26 0.13 -0.55 8.43 7.73 2k7nA1 GLY 73 HA2 0.01 -0.21 0.40 -0.51 4.01 3.70 2k7nA1 GLY 73 HA3 0.03 0.03 0.45 -0.51 4.01 4.01 2k7nA1 GLY 74 H 0.09 0.01 0.16 -0.55 8.43 8.15 2k7nA1 GLY 74 HA2 -0.04 0.25 0.73 -0.51 4.01 4.44 2k7nA1 GLY 74 HA3 0.00 -0.01 0.42 -0.51 4.01 3.92 2k7nA1 ALA 75 H -0.27 0.10 0.16 -0.55 8.40 7.85 2k7nA1 ALA 75 HA -0.32 0.02 0.32 -0.75 4.34 3.60 2k7nA1 ALA 75 HB3 -0.30 0.07 -0.05 -0.04 1.41 1.08 2k7nA1 SER 76 H -0.19 0.03 -0.20 -0.55 8.46 7.55 2k7nA1 SER 76 HA -0.24 0.26 0.23 -0.75 4.49 3.99 2k7nA1 SER 76 HB2 -0.10 0.02 -0.03 -0.04 3.95 3.80 2k7nA1 SER 76 HB3 -0.09 -0.01 -0.01 -0.04 3.93 3.78 2k7nA1 ILE 77 H -0.20 -0.03 -0.64 -0.55 8.25 6.82 2k7nA1 ILE 77 HA -0.04 0.15 0.41 -0.75 4.18 3.94 2k7nA1 ILE 77 HB 0.01 0.09 -0.00 -0.04 1.89 1.94 2k7nA1 ILE 77 HG12 0.03 -0.12 -0.09 -0.04 1.49 1.27 2k7nA1 ILE 77 HG13 0.24 0.09 -0.25 -0.04 1.21 1.24 2k7nA1 ILE 77 HG23 -0.04 -0.02 -0.06 -0.04 0.93 0.77 2k7nA1 ILE 77 HD13 0.02 0.02 -0.15 -0.04 0.88 0.73 2k7nA1 TYR 78 H -0.35 0.21 -0.18 -0.55 8.29 7.42 2k7nA1 TYR 78 HA -0.03 0.25 0.89 -0.75 4.56 4.91 2k7nA1 TYR 78 HB2 -0.02 -0.02 0.07 -0.04 3.06 3.05 2k7nA1 TYR 78 HB3 -0.07 -0.03 -0.07 -0.04 2.98 2.76 2k7nA1 TYR 78 HD2 -0.06 -0.07 -0.16 -0.04 7.15 6.82 2k7nA1 TYR 78 HE2 -0.11 -0.09 0.00 -0.04 6.85 6.62 2k7nA1 GLY 79 H -0.28 -0.00 -0.39 -0.55 8.43 7.21 2k7nA1 GLY 79 HA2 -0.11 0.02 0.30 -0.51 4.01 3.71 2k7nA1 GLY 79 HA3 -0.04 0.05 0.26 -0.51 4.01 3.77 2k7nA1 LYS 80 H 0.03 0.43 0.27 -0.55 8.42 8.59 2k7nA1 LYS 80 HA -0.02 0.11 0.62 -0.75 4.32 4.27 2k7nA1 LYS 80 HB2 0.07 0.08 0.11 -0.04 1.87 2.09 2k7nA1 LYS 80 HB3 0.04 -0.12 0.22 -0.04 1.79 1.88 2k7nA1 LYS 80 HG2 0.00 -0.01 0.00 -0.04 1.46 1.41 2k7nA1 LYS 80 HG3 0.01 -0.03 -0.00 -0.04 1.46 1.39 2k7nA1 LYS 80 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2k7nA1 LYS 80 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 2k7nA1 LYS 80 HE2 0.02 0.06 0.05 -0.04 2.99 3.08 2k7nA1 LYS 80 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 2k7nA1 GLN 81 H 0.05 0.04 0.15 -0.55 8.47 8.17 2k7nA1 GLN 81 HA 0.26 0.27 0.85 -0.75 4.36 4.99 2k7nA1 GLN 81 HB2 0.11 -0.05 0.20 -0.04 2.15 2.36 2k7nA1 GLN 81 HB3 0.06 -0.02 0.03 -0.04 2.02 2.05 2k7nA1 GLN 81 HG2 0.04 0.06 -0.07 -0.04 2.40 2.39 2k7nA1 GLN 81 HG3 0.04 -0.10 0.03 -0.04 2.39 2.32 2k7nA1 GLN 81 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 2k7nA1 GLN 81 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2k7nA1 PHE 82 H 0.24 0.21 0.21 -0.55 8.34 8.45 2k7nA1 PHE 82 HA 0.01 0.15 0.76 -0.75 4.62 4.79 2k7nA1 PHE 82 HB2 -0.16 0.04 -0.06 -0.04 3.15 2.93 2k7nA1 PHE 82 HB3 -0.08 0.00 0.02 -0.04 3.06 2.97 2k7nA1 PHE 82 HD2 -0.08 0.10 -0.06 -0.04 7.28 7.20 2k7nA1 PHE 82 HE2 -0.07 -0.00 -0.03 -0.04 7.38 7.24 2k7nA1 PHE 82 HZ -0.07 0.00 -0.02 -0.04 7.32 7.20 2k7nA1 GLU 83 H -1.38 0.08 0.15 -0.55 8.60 6.91 2k7nA1 GLU 83 HA -0.21 0.03 0.32 -0.75 4.29 3.68 2k7nA1 GLU 83 HB2 -0.60 -0.01 -0.04 -0.04 2.09 1.39 2k7nA1 GLU 83 HB3 -0.24 0.02 0.05 -0.04 1.99 1.79 2k7nA1 GLU 83 HG2 -0.32 0.03 0.07 -0.04 2.34 2.08 2k7nA1 GLU 83 HG3 -0.88 -0.02 0.12 -0.04 2.34 1.52 2k7nA1 ASP 84 H -0.06 0.08 0.12 -0.55 8.40 7.99 2k7nA1 ASP 84 HA 0.07 0.22 0.70 -0.75 4.63 4.86 2k7nA1 ASP 84 HB2 0.04 -0.03 0.04 -0.04 2.71 2.71 2k7nA1 ASP 84 HB3 0.02 0.03 -0.32 -0.04 2.70 2.39 2k7nA1 GLU 85 H 0.14 0.27 0.20 -0.55 8.60 8.67 2k7nA1 GLU 85 HA 0.13 0.20 0.62 -0.75 4.29 4.49 2k7nA1 GLU 85 HB2 0.20 -0.02 0.08 -0.04 2.09 2.32 2k7nA1 GLU 85 HB3 0.21 -0.02 0.17 -0.04 1.99 2.31 2k7nA1 GLU 85 HG2 0.28 0.15 -0.19 -0.04 2.34 2.53 2k7nA1 GLU 85 HG3 0.25 -0.10 -0.01 -0.04 2.34 2.44 2k7nA1 LEU 86 H 0.11 0.07 -0.69 -0.55 8.37 7.32 2k7nA1 LEU 86 HA 0.13 -0.09 0.15 -0.75 4.35 3.79 2k7nA1 LEU 86 HB2 0.08 0.03 0.07 -0.04 1.64 1.78 2k7nA1 LEU 86 HB3 0.08 0.04 -0.15 -0.04 1.64 1.57 2k7nA1 LEU 86 HG 0.09 -0.11 -0.03 -0.04 1.64 1.54 2k7nA1 LEU 86 HD13 0.04 0.08 -0.07 -0.04 0.93 0.93 2k7nA1 LEU 86 HD23 0.10 -0.01 -0.44 -0.04 0.89 0.51 2k7nA1 HIS 87 H 0.15 0.07 0.18 -0.55 8.41 8.26 2k7nA1 HIS 87 HA 0.03 0.12 0.43 -0.75 4.63 4.46 2k7nA1 HIS 87 HB2 0.09 0.15 -0.10 -0.04 3.26 3.36 2k7nA1 HIS 87 HB3 0.18 -0.01 0.05 -0.04 3.20 3.38 2k7nA1 HIS 87 HD2 0.22 -0.03 0.02 -0.04 6.97 7.13 2k7nA1 HIS 87 HE1 0.02 -0.00 -0.05 -0.04 7.75 7.67 2k7nA1 PRO 88 HA -0.56 0.05 0.76 -0.51 4.44 4.17 2k7nA1 PRO 88 HB2 -0.26 0.20 0.19 -0.04 2.28 2.37 2k7nA1 PRO 88 HB3 -0.23 -0.06 0.24 -0.04 2.02 1.92 2k7nA1 PRO 88 HG2 -0.13 0.03 0.19 -0.04 2.03 2.07 2k7nA1 PRO 88 HG3 -0.06 0.05 0.23 -0.04 2.03 2.22 2k7nA1 PRO 88 HD2 -0.00 0.11 0.13 -0.04 3.68 3.87 2k7nA1 PRO 88 HD3 -0.04 0.15 0.20 -0.04 3.65 3.93 2k7nA1 ASP 89 H -0.42 0.30 0.33 -0.55 8.40 8.06 2k7nA1 ASP 89 HA -0.33 0.10 0.59 -0.75 4.63 4.24 2k7nA1 ASP 89 HB2 -0.21 -0.08 0.12 -0.04 2.71 2.50 2k7nA1 ASP 89 HB3 -0.19 -0.00 0.08 -0.04 2.70 2.54 2k7nA1 LEU 90 H -0.27 -0.05 -0.08 -0.55 8.37 7.42 2k7nA1 LEU 90 HA 0.23 0.21 0.70 -0.75 4.35 4.74 2k7nA1 LEU 90 HB2 -0.00 0.02 0.01 -0.04 1.64 1.62 2k7nA1 LEU 90 HB3 0.05 -0.06 -0.02 -0.04 1.64 1.57 2k7nA1 LEU 90 HG -0.37 -0.05 -0.02 -0.04 1.64 1.16 2k7nA1 LEU 90 HD13 -0.20 -0.02 -0.31 -0.04 0.93 0.36 2k7nA1 LEU 90 HD23 -0.50 -0.01 -0.06 -0.04 0.89 0.27 2k7nA1 LYS 91 H -0.06 0.31 0.24 -0.55 8.42 8.37 2k7nA1 LYS 91 HA -0.51 0.24 0.76 -0.75 4.32 4.07 2k7nA1 LYS 91 HB2 -0.81 -0.03 0.01 -0.04 1.87 1.00 2k7nA1 LYS 91 HB3 -0.44 0.14 -0.17 -0.04 1.79 1.29 2k7nA1 LYS 91 HG2 -0.17 0.01 -0.05 -0.04 1.46 1.20 2k7nA1 LYS 91 HG3 -0.23 -0.10 -0.42 -0.04 1.46 0.67 2k7nA1 LYS 91 HD2 -0.27 0.01 -0.19 -0.04 1.69 1.19 2k7nA1 LYS 91 HD3 -0.28 0.05 -0.11 -0.04 1.68 1.31 2k7nA1 LYS 91 HE2 -0.08 0.09 -0.32 -0.04 2.99 2.63 2k7nA1 LYS 91 HE3 -0.08 -0.09 -0.39 -0.04 2.99 2.39 2k7nA1 PHE 92 H -1.41 0.23 0.03 -0.55 8.34 6.63 2k7nA1 PHE 92 HA -0.14 0.03 0.52 -0.75 4.62 4.28 2k7nA1 PHE 92 HB2 -0.20 -0.06 0.12 -0.04 3.15 2.97 2k7nA1 PHE 92 HB3 -0.20 0.02 0.10 -0.04 3.06 2.93 2k7nA1 PHE 92 HD2 -0.17 0.09 0.01 -0.04 7.28 7.18 2k7nA1 PHE 92 HE2 -0.12 0.02 0.01 -0.04 7.38 7.26 2k7nA1 PHE 92 HZ -0.10 0.03 0.00 -0.04 7.32 7.21 2k7nA1 THR 93 H -0.08 0.42 0.25 -0.55 8.28 8.32 2k7nA1 THR 93 HA -0.08 0.07 0.30 -0.75 4.39 3.92 2k7nA1 THR 93 HB -0.07 0.08 0.09 -0.04 4.32 4.39 2k7nA1 THR 93 HG23 -0.03 0.02 -0.04 -0.04 1.22 1.13 2k7nA1 GLY 94 H -0.16 0.03 -0.14 -0.55 8.43 7.61 2k7nA1 GLY 94 HA2 -0.71 0.16 0.27 -0.51 4.01 3.22 2k7nA1 GLY 94 HA3 -0.58 0.15 0.49 -0.51 4.01 3.56 2k7nA1 ALA 95 H -0.13 0.06 0.16 -0.55 8.40 7.94 2k7nA1 ALA 95 HA -0.02 0.21 0.51 -0.75 4.34 4.29 2k7nA1 ALA 95 HB3 0.07 0.02 -0.03 -0.04 1.41 1.43 2k7nA1 GLY 96 H -0.01 0.84 0.34 -0.55 8.43 9.05 2k7nA1 GLY 96 HA2 -0.02 0.02 0.31 -0.51 4.01 3.81 2k7nA1 GLY 96 HA3 -0.07 0.01 1.01 -0.51 4.01 4.46 2k7nA1 ILE 97 H -0.03 0.15 0.20 -0.55 8.25 8.02 2k7nA1 ILE 97 HA -0.08 0.20 0.72 -0.75 4.18 4.27 2k7nA1 ILE 97 HB -0.05 -0.03 0.18 -0.04 1.89 1.94 2k7nA1 ILE 97 HG12 -0.05 0.02 0.00 -0.04 1.49 1.42 2k7nA1 ILE 97 HG13 -0.04 -0.02 0.03 -0.04 1.21 1.14 2k7nA1 ILE 97 HG23 -0.11 0.03 -0.11 -0.04 0.93 0.69 2k7nA1 ILE 97 HD13 -0.08 -0.03 -0.26 -0.04 0.88 0.47 2k7nA1 LEU 98 H -0.10 0.33 0.09 -0.55 8.37 8.14 2k7nA1 LEU 98 HA -0.13 0.20 0.79 -0.75 4.35 4.45 2k7nA1 LEU 98 HB2 -0.08 -0.05 -0.15 -0.04 1.64 1.32 2k7nA1 LEU 98 HB3 -0.12 -0.23 -0.04 -0.04 1.64 1.21 2k7nA1 LEU 98 HG -0.24 -0.01 -0.13 -0.04 1.64 1.23 2k7nA1 LEU 98 HD13 -0.36 0.03 -0.33 -0.04 0.93 0.23 2k7nA1 LEU 98 HD23 -0.02 0.05 -0.12 -0.04 0.89 0.75 2k7nA1 ALA 99 H -0.47 0.84 0.41 -0.55 8.40 8.64 2k7nA1 ALA 99 HA -0.24 -0.08 1.01 -0.75 4.34 4.27 2k7nA1 ALA 99 HB3 -0.76 0.03 -0.17 -0.04 1.41 0.47 2k7nA1 MET 100 H 0.02 0.78 0.32 -0.55 8.47 9.03 2k7nA1 MET 100 HA 0.42 0.09 0.80 -0.75 4.52 5.08 2k7nA1 MET 100 HB2 0.38 -0.09 0.09 -0.04 2.15 2.49 2k7nA1 MET 100 HB3 0.23 0.02 0.19 -0.04 2.03 2.44 2k7nA1 MET 100 HG2 0.21 0.08 -0.13 -0.04 2.63 2.75 2k7nA1 MET 100 HG3 0.28 0.09 0.09 -0.04 2.56 2.97 2k7nA1 MET 100 HE3 -0.13 0.00 -0.02 -0.04 2.10 1.92 2k7nA1 ALA 101 H 0.37 0.66 0.24 -0.55 8.40 9.13 2k7nA1 ALA 101 HA 0.21 0.16 0.65 -0.75 4.34 4.60 2k7nA1 ALA 101 HB3 0.22 -0.04 -0.31 -0.04 1.41 1.24 2k7nA1 ASN 102 H 0.29 0.29 0.16 -0.55 8.53 8.73 2k7nA1 ASN 102 HA 0.15 0.04 0.83 -0.75 4.76 5.03 2k7nA1 ASN 102 HB2 0.15 0.04 -0.20 -0.04 2.88 2.83 2k7nA1 ASN 102 HB3 0.20 -0.04 -0.16 -0.04 2.79 2.74 2k7nA1 ASN 102 HD21 0.09 -0.03 -0.34 -0.04 7.03 6.71 2k7nA1 ASN 102 HD22 -0.04 0.47 -0.01 -0.04 7.74 8.12 2k7nA1 ALA 103 H 0.10 0.70 0.32 -0.55 8.40 8.96 2k7nA1 ALA 103 HA 0.09 0.15 0.75 -0.75 4.34 4.57 2k7nA1 ALA 103 HB3 0.04 0.04 0.09 -0.04 1.41 1.55 2k7nA1 GLY 104 H 0.08 0.18 -0.01 -0.55 8.43 8.13 2k7nA1 GLY 104 HA2 0.02 0.20 0.36 -0.51 4.01 4.08 2k7nA1 GLY 104 HA3 0.03 0.01 0.34 -0.51 4.01 3.88 2k7nA1 PRO 105 HA 0.02 0.16 0.34 -0.51 4.44 4.45 2k7nA1 PRO 105 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 2k7nA1 PRO 105 HB3 0.01 0.11 0.13 -0.04 2.02 2.23 2k7nA1 PRO 105 HG2 0.01 -0.04 0.10 -0.04 2.03 2.06 2k7nA1 PRO 105 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 2k7nA1 PRO 105 HD2 0.01 0.12 0.22 -0.04 3.68 3.99 2k7nA1 PRO 105 HD3 0.01 0.20 0.17 -0.04 3.65 3.99 2k7nA1 ASP 106 H 0.02 0.13 -0.17 -0.55 8.40 7.83 2k7nA1 ASP 106 HA 0.03 0.30 0.75 -0.75 4.63 4.96 2k7nA1 ASP 106 HB2 -0.04 0.07 -0.01 -0.04 2.71 2.69 2k7nA1 ASP 106 HB3 -0.02 -0.12 -0.00 -0.04 2.70 2.52 2k7nA1 THR 107 H 0.05 0.17 -0.68 -0.55 8.28 7.27 2k7nA1 THR 107 HA 0.06 0.25 0.84 -0.75 4.39 4.78 2k7nA1 THR 107 HB 0.05 -0.20 0.09 -0.04 4.32 4.22 2k7nA1 THR 107 HG23 0.03 0.03 0.00 -0.04 1.22 1.25 2k7nA1 ASN 108 H 0.11 0.37 -0.59 -0.55 8.53 7.87 2k7nA1 ASN 108 HA 0.13 0.01 0.63 -0.75 4.76 4.78 2k7nA1 ASN 108 HB2 0.17 -0.02 0.09 -0.04 2.88 3.07 2k7nA1 ASN 108 HB3 0.11 0.05 0.02 -0.04 2.79 2.93 2k7nA1 ASN 108 HD21 0.12 0.51 -0.06 -0.04 7.03 7.55 2k7nA1 ASN 108 HD22 0.10 0.10 0.09 -0.04 7.74 7.99 2k7nA1 GLY 109 H 0.11 0.35 0.33 -0.55 8.43 8.66 2k7nA1 GLY 109 HA2 0.11 0.29 0.88 -0.51 4.01 4.78 2k7nA1 GLY 109 HA3 0.05 0.05 0.35 -0.51 4.01 3.94 2k7nA1 SER 110 H -0.05 0.16 0.09 -0.55 8.46 8.12 2k7nA1 SER 110 HA -0.28 0.23 0.62 -0.75 4.49 4.31 2k7nA1 SER 110 HB2 -0.82 0.03 0.16 -0.04 3.95 3.28 2k7nA1 SER 110 HB3 -0.39 0.04 0.07 -0.04 3.93 3.62 2k7nA1 GLN 111 H 0.10 0.08 -0.37 -0.55 8.47 7.73 2k7nA1 GLN 111 HA 0.31 0.14 0.76 -0.75 4.36 4.81 2k7nA1 GLN 111 HB2 0.08 0.14 -0.04 -0.04 2.15 2.29 2k7nA1 GLN 111 HB3 0.08 -0.25 -0.01 -0.04 2.02 1.80 2k7nA1 GLN 111 HG2 0.09 -0.11 -0.15 -0.04 2.40 2.19 2k7nA1 GLN 111 HG3 0.15 0.12 -0.30 -0.04 2.39 2.31 2k7nA1 GLN 111 HE21 0.03 -0.14 -0.58 -0.04 6.97 6.24 2k7nA1 GLN 111 HE22 0.01 0.04 -0.67 -0.04 7.69 7.03 2k7nA1 PHE 112 H -0.11 0.61 0.39 -0.55 8.34 8.68 2k7nA1 PHE 112 HA 0.25 0.03 0.96 -0.75 4.62 5.11 2k7nA1 PHE 112 HB2 -0.11 0.07 0.15 -0.04 3.15 3.22 2k7nA1 PHE 112 HB3 0.14 0.03 -0.15 -0.04 3.06 3.04 2k7nA1 PHE 112 HD2 0.27 0.01 -0.14 -0.04 7.28 7.38 2k7nA1 PHE 112 HE2 0.30 -0.03 -0.15 -0.04 7.38 7.46 2k7nA1 PHE 112 HZ -0.05 -0.02 -0.17 -0.04 7.32 7.04 2k7nA1 PHE 113 H 0.03 0.75 0.33 -0.55 8.34 8.90 2k7nA1 PHE 113 HA 0.10 0.19 0.61 -0.75 4.62 4.77 2k7nA1 PHE 113 HB2 0.08 -0.03 -0.31 -0.04 3.15 2.85 2k7nA1 PHE 113 HB3 0.00 0.02 -0.12 -0.04 3.06 2.93 2k7nA1 PHE 113 HD2 0.01 -0.03 -0.50 -0.04 7.28 6.72 2k7nA1 PHE 113 HE2 -0.10 0.10 -0.28 -0.04 7.38 7.05 2k7nA1 PHE 113 HZ 0.13 0.04 -0.20 -0.04 7.32 7.25 2k7nA1 VAL 114 H 0.31 0.58 0.28 -0.55 8.24 8.85 2k7nA1 VAL 114 HA 0.02 0.33 0.97 -0.75 4.13 4.70 2k7nA1 VAL 114 HB 0.13 0.00 0.00 -0.04 2.12 2.22 2k7nA1 VAL 114 HG13 0.03 0.01 -0.25 -0.04 0.97 0.72 2k7nA1 VAL 114 HG23 0.19 0.01 -0.15 -0.04 0.95 0.96 2k7nA1 THR 115 H 0.05 0.39 0.24 -0.55 8.28 8.40 2k7nA1 THR 115 HA 0.23 0.20 1.03 -0.75 4.39 5.10 2k7nA1 THR 115 HB 0.07 0.29 0.25 -0.04 4.32 4.89 2k7nA1 THR 115 HG23 0.19 0.06 0.02 -0.04 1.22 1.45 2k7nA1 LEU 116 H 0.16 0.56 -0.09 -0.55 8.37 8.45 2k7nA1 LEU 116 HA 0.07 -0.00 0.60 -0.75 4.35 4.26 2k7nA1 LEU 116 HB2 0.14 -0.05 -0.23 -0.04 1.64 1.46 2k7nA1 LEU 116 HB3 0.08 0.00 0.02 -0.04 1.64 1.71 2k7nA1 LEU 116 HG 0.13 -0.00 -0.26 -0.04 1.64 1.47 2k7nA1 LEU 116 HD13 0.08 0.03 -0.04 -0.04 0.93 0.95 2k7nA1 LEU 116 HD23 0.05 -0.00 -0.24 -0.04 0.89 0.66 2k7nA1 ALA 117 H 0.06 0.25 -0.17 -0.55 8.40 8.00 2k7nA1 ALA 117 HA 0.06 0.01 0.37 -0.75 4.34 4.03 2k7nA1 ALA 117 HB3 0.06 0.07 -0.04 -0.04 1.41 1.46 2k7nA1 PRO 118 HA -0.12 -0.02 0.43 -0.51 4.44 4.21 2k7nA1 PRO 118 HB2 -0.33 -0.02 0.13 -0.04 2.28 2.01 2k7nA1 PRO 118 HB3 -0.02 0.25 0.04 -0.04 2.02 2.24 2k7nA1 PRO 118 HG2 0.05 0.08 0.01 -0.04 2.03 2.12 2k7nA1 PRO 118 HG3 -0.09 0.02 -0.20 -0.04 2.03 1.71 2k7nA1 PRO 118 HD2 -0.01 0.21 0.15 -0.04 3.68 4.00 2k7nA1 PRO 118 HD3 0.10 -0.02 -0.00 -0.04 3.65 3.69 2k7nA1 THR 119 H -0.30 0.15 0.24 -0.55 8.28 7.82 2k7nA1 THR 119 HA -1.91 0.14 0.64 -0.75 4.39 2.49 2k7nA1 THR 119 HB -0.58 -0.12 -0.00 -0.04 4.32 3.58 2k7nA1 THR 119 HG23 -0.11 0.09 -0.02 -0.04 1.22 1.14 2k7nA1 GLN 120 H -1.30 0.36 0.20 -0.55 8.47 7.18 2k7nA1 GLN 120 HA -0.34 0.20 0.92 -0.75 4.36 4.38 2k7nA1 GLN 120 HB2 -0.25 0.02 0.16 -0.04 2.15 2.04 2k7nA1 GLN 120 HB3 -1.11 0.04 0.04 -0.04 2.02 0.94 2k7nA1 GLN 120 HG2 -0.34 0.03 0.01 -0.04 2.40 2.05 2k7nA1 GLN 120 HG3 -0.85 0.11 -0.00 -0.04 2.39 1.60 2k7nA1 GLN 120 HE21 -0.07 0.00 -0.14 -0.04 6.97 6.72 2k7nA1 GLN 120 HE22 0.14 0.00 -0.13 -0.04 7.69 7.67 2k7nA1 TRP 121 H -1.02 0.08 -0.07 -0.55 7.97 6.41 2k7nA1 TRP 121 HA -0.03 0.23 0.63 -0.75 4.62 4.70 2k7nA1 TRP 121 HB2 0.01 0.06 0.09 -0.04 3.23 3.35 2k7nA1 TRP 121 HB3 -0.06 0.05 0.04 -0.04 3.23 3.22 2k7nA1 TRP 121 HD1 0.01 0.04 -0.42 -0.04 7.22 6.81 2k7nA1 TRP 121 HE1 -0.28 0.02 -0.12 -0.04 10.20 9.77 2k7nA1 TRP 121 HE3 -0.13 0.00 0.01 -0.04 7.59 7.43 2k7nA1 TRP 121 HZ2 -1.19 0.01 -0.05 -0.04 7.44 6.17 2k7nA1 TRP 121 HZ3 -0.17 0.05 0.01 -0.04 7.13 6.97 2k7nA1 TRP 121 HH2 -0.44 0.16 -0.00 -0.04 7.19 6.86 2k7nA1 LEU 122 H -0.03 0.08 -0.40 -0.55 8.37 7.48 2k7nA1 LEU 122 HA 0.18 0.24 0.70 -0.75 4.35 4.72 2k7nA1 LEU 122 HB2 0.41 -0.01 0.05 -0.04 1.64 2.05 2k7nA1 LEU 122 HB3 0.46 0.10 -0.18 -0.04 1.64 1.97 2k7nA1 LEU 122 HG 0.09 -0.15 -0.16 -0.04 1.64 1.37 2k7nA1 LEU 122 HD13 0.32 0.03 -0.24 -0.04 0.93 0.99 2k7nA1 LEU 122 HD23 0.46 0.02 -0.15 -0.04 0.89 1.18 2k7nA1 ASP 123 H 0.06 0.16 -0.29 -0.55 8.40 7.78 2k7nA1 ASP 123 HA 0.07 0.11 0.33 -0.75 4.63 4.38 2k7nA1 ASP 123 HB2 0.12 0.00 0.15 -0.04 2.71 2.93 2k7nA1 ASP 123 HB3 0.07 0.02 0.05 -0.04 2.70 2.80 2k7nA1 GLY 124 H 0.06 0.06 -0.43 -0.55 8.43 7.58 2k7nA1 GLY 124 HA2 0.06 0.24 0.74 -0.51 4.01 4.54 2k7nA1 GLY 124 HA3 0.05 0.03 0.21 -0.51 4.01 3.79 2k7nA1 LYS 125 H 0.06 0.37 -0.42 -0.55 8.42 7.87 2k7nA1 LYS 125 HA -0.06 0.20 0.84 -0.75 4.32 4.55 2k7nA1 LYS 125 HB2 -0.10 -0.00 -0.01 -0.04 1.87 1.71 2k7nA1 LYS 125 HB3 -0.20 0.02 0.01 -0.04 1.79 1.58 2k7nA1 LYS 125 HG2 0.05 -0.24 -0.28 -0.04 1.46 0.94 2k7nA1 LYS 125 HG3 0.04 0.11 -0.03 -0.04 1.46 1.54 2k7nA1 LYS 125 HD2 -0.00 0.22 -0.45 -0.04 1.69 1.41 2k7nA1 LYS 125 HD3 0.03 -0.01 -0.18 -0.04 1.68 1.47 2k7nA1 LYS 125 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.88 2k7nA1 LYS 125 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2k7nA1 HIS 126 H 0.12 0.39 0.03 -0.55 8.41 8.41 2k7nA1 HIS 126 HA 0.18 0.14 0.72 -0.75 4.63 4.91 2k7nA1 HIS 126 HB2 0.41 -0.06 -0.02 -0.04 3.26 3.55 2k7nA1 HIS 126 HB3 0.48 0.24 -0.06 -0.04 3.20 3.82 2k7nA1 HIS 126 HD2 0.07 -0.08 -0.15 -0.04 6.97 6.76 2k7nA1 HIS 126 HE1 0.07 0.24 0.06 -0.04 7.75 8.08 2k7nA1 THR 127 H 0.24 0.19 0.02 -0.55 8.28 8.17 2k7nA1 THR 127 HA 0.08 0.03 0.48 -0.75 4.39 4.23 2k7nA1 THR 127 HB 0.21 -0.02 0.08 -0.04 4.32 4.55 2k7nA1 THR 127 HG23 0.34 0.01 -0.16 -0.04 1.22 1.37 2k7nA1 ILE 128 H -0.22 0.20 0.19 -0.55 8.25 7.87 2k7nA1 ILE 128 HA -0.19 -0.01 0.92 -0.75 4.18 4.14 2k7nA1 ILE 128 HB -0.35 -0.02 0.18 -0.04 1.89 1.65 2k7nA1 ILE 128 HG12 -0.06 -0.04 -0.19 -0.04 1.49 1.16 2k7nA1 ILE 128 HG13 -0.03 0.25 0.01 -0.04 1.21 1.40 2k7nA1 ILE 128 HG23 -0.27 -0.01 -0.22 -0.04 0.93 0.38 2k7nA1 ILE 128 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.75 2k7nA1 PHE 129 H -0.17 0.22 0.16 -0.55 8.34 8.01 2k7nA1 PHE 129 HA -0.89 0.08 0.61 -0.75 4.62 3.66 2k7nA1 PHE 129 HB2 -0.09 -0.02 0.05 -0.04 3.15 3.06 2k7nA1 PHE 129 HB3 -0.13 -0.15 0.24 -0.04 3.06 2.99 2k7nA1 PHE 129 HD2 -0.12 -0.09 -0.05 -0.04 7.28 6.99 2k7nA1 PHE 129 HE2 0.03 0.04 0.06 -0.04 7.38 7.47 2k7nA1 PHE 129 HZ 0.10 0.13 0.15 -0.04 7.32 7.66 2k7nA1 GLY 130 H -0.48 0.26 0.25 -0.55 8.43 7.91 2k7nA1 GLY 130 HA2 0.12 0.16 0.66 -0.51 4.01 4.44 2k7nA1 GLY 130 HA3 -0.12 0.01 0.39 -0.51 4.01 3.79 2k7nA1 ARG 131 H 0.08 0.57 0.31 -0.55 8.46 8.87 2k7nA1 ARG 131 HA 0.02 0.15 0.86 -0.75 4.34 4.62 2k7nA1 ARG 131 HB2 0.14 -0.04 0.08 -0.04 1.90 2.04 2k7nA1 ARG 131 HB3 0.07 0.12 0.05 -0.04 1.80 1.99 2k7nA1 ARG 131 HG2 0.21 0.10 0.17 -0.04 1.67 2.11 2k7nA1 ARG 131 HG3 0.54 -0.09 -0.35 -0.04 1.67 1.73 2k7nA1 ARG 131 HD2 0.39 0.07 0.02 -0.04 3.22 3.66 2k7nA1 ARG 131 HD3 0.23 -0.12 0.01 -0.04 3.22 3.29 2k7nA1 VAL 132 H -0.06 0.35 0.28 -0.55 8.24 8.27 2k7nA1 VAL 132 HA -0.03 0.21 0.99 -0.75 4.13 4.55 2k7nA1 VAL 132 HB -0.02 0.01 0.04 -0.04 2.12 2.11 2k7nA1 VAL 132 HG13 -0.06 0.04 0.18 -0.04 0.97 1.08 2k7nA1 VAL 132 HG23 -0.00 -0.01 -0.12 -0.04 0.95 0.78 2k7nA1 CYS 133 H -0.01 1.08 0.44 -0.55 8.50 9.47 2k7nA1 CYS 133 HA -0.02 -0.04 0.91 -0.75 4.58 4.68 2k7nA1 CYS 133 HB2 0.03 0.06 -0.23 -0.04 2.97 2.79 2k7nA1 CYS 133 HB3 0.02 0.02 -0.08 -0.04 2.97 2.89 2k7nA1 GLN 134 H 0.01 0.53 -0.23 -0.55 8.47 8.23 2k7nA1 GLN 134 HA 0.01 -0.10 0.29 -0.75 4.36 3.81 2k7nA1 GLN 134 HB2 0.02 0.09 -0.06 -0.04 2.15 2.15 2k7nA1 GLN 134 HB3 0.01 0.11 -0.01 -0.04 2.02 2.09 2k7nA1 GLN 134 HG2 0.01 -0.03 0.19 -0.04 2.40 2.52 2k7nA1 GLN 134 HG3 0.01 -0.03 0.13 -0.04 2.39 2.45 2k7nA1 GLN 134 HE21 -0.02 0.03 -0.00 -0.04 6.97 6.93 2k7nA1 GLN 134 HE22 -0.00 -0.01 0.04 -0.04 7.69 7.67 2k7nA1 GLY 135 H 0.00 -0.13 -0.42 -0.55 8.43 7.33 2k7nA1 GLY 135 HA2 0.02 0.17 0.59 -0.51 4.01 4.28 2k7nA1 GLY 135 HA3 0.02 0.14 0.47 -0.51 4.01 4.13 2k7nA1 ILE 136 H -0.00 -0.02 0.05 -0.55 8.25 7.72 2k7nA1 ILE 136 HA -0.01 0.15 0.32 -0.75 4.18 3.90 2k7nA1 ILE 136 HB -0.03 -0.06 -0.29 -0.04 1.89 1.46 2k7nA1 ILE 136 HG12 -0.03 0.12 -0.10 -0.04 1.49 1.44 2k7nA1 ILE 136 HG13 -0.00 -0.00 -0.13 -0.04 1.21 1.04 2k7nA1 ILE 136 HG23 -0.01 0.09 -0.05 -0.04 0.93 0.93 2k7nA1 ILE 136 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.76 2k7nA1 GLY 137 H 0.00 0.03 -0.13 -0.55 8.43 7.79 2k7nA1 GLY 137 HA2 0.00 0.14 0.43 -0.51 4.01 4.08 2k7nA1 GLY 137 HA3 0.00 0.13 0.25 -0.51 4.01 3.89 2k7nA1 MET 138 H 0.00 0.05 -0.41 -0.55 8.47 7.56 2k7nA1 MET 138 HA -0.01 0.15 0.42 -0.75 4.52 4.32 2k7nA1 MET 138 HB2 0.01 0.16 0.08 -0.04 2.15 2.36 2k7nA1 MET 138 HB3 0.00 0.00 -0.10 -0.04 2.03 1.89 2k7nA1 MET 138 HG2 0.01 -0.10 0.06 -0.04 2.63 2.56 2k7nA1 MET 138 HG3 0.02 -0.08 0.08 -0.04 2.56 2.54 2k7nA1 MET 138 HE3 0.01 0.01 -0.19 -0.04 2.10 1.89 2k7nA1 VAL 139 H -0.01 0.49 -0.08 -0.55 8.24 8.09 2k7nA1 VAL 139 HA -0.08 0.06 0.30 -0.75 4.13 3.65 2k7nA1 VAL 139 HB -0.00 0.03 0.07 -0.04 2.12 2.18 2k7nA1 VAL 139 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.79 2k7nA1 VAL 139 HG23 0.01 0.08 -0.01 -0.04 0.95 0.99 2k7nA1 ASN 140 H -0.01 0.28 -0.70 -0.55 8.53 7.55 2k7nA1 ASN 140 HA 0.01 0.03 0.41 -0.75 4.76 4.46 2k7nA1 ASN 140 HB2 0.01 -0.08 0.06 -0.04 2.88 2.83 2k7nA1 ASN 140 HB3 0.00 0.10 0.23 -0.04 2.79 3.08 2k7nA1 ASN 140 HD21 0.00 0.11 0.05 -0.04 7.03 7.16 2k7nA1 ASN 140 HD22 0.01 -0.00 -0.07 -0.04 7.74 7.63 2k7nA1 ARG 141 H -0.01 0.55 0.02 -0.55 8.46 8.47 2k7nA1 ARG 141 HA -0.01 0.06 0.38 -0.75 4.34 4.02 2k7nA1 ARG 141 HB2 -0.01 0.00 0.09 -0.04 1.90 1.95 2k7nA1 ARG 141 HB3 -0.00 -0.02 0.11 -0.04 1.80 1.84 2k7nA1 ARG 141 HG2 -0.00 -0.07 -0.01 -0.04 1.67 1.55 2k7nA1 ARG 141 HG3 -0.01 0.11 0.26 -0.04 1.67 1.98 2k7nA1 ARG 141 HD2 -0.01 -0.07 -0.09 -0.04 3.22 3.01 2k7nA1 ARG 141 HD3 -0.01 0.04 -0.38 -0.04 3.22 2.82 2k7nA1 VAL 142 H -0.04 0.28 -0.55 -0.55 8.24 7.38 2k7nA1 VAL 142 HA -0.05 0.16 0.73 -0.75 4.13 4.23 2k7nA1 VAL 142 HB -0.13 0.01 -0.02 -0.04 2.12 1.94 2k7nA1 VAL 142 HG13 -0.22 -0.01 -0.16 -0.04 0.97 0.54 2k7nA1 VAL 142 HG23 -0.06 -0.01 -0.11 -0.04 0.95 0.72 2k7nA1 GLY 143 H -0.04 0.30 -0.22 -0.55 8.43 7.93 2k7nA1 GLY 143 HA2 -0.03 0.10 0.40 -0.51 4.01 3.97 2k7nA1 GLY 143 HA3 -0.00 0.00 0.27 -0.51 4.01 3.77 2k7nA1 MET 144 H -0.01 0.32 -0.24 -0.55 8.47 7.99 2k7nA1 MET 144 HA 0.02 -0.01 0.52 -0.75 4.52 4.30 2k7nA1 MET 144 HB2 0.01 -0.05 0.09 -0.04 2.15 2.16 2k7nA1 MET 144 HB3 0.01 0.01 0.09 -0.04 2.03 2.10 2k7nA1 MET 144 HG2 -0.00 0.06 0.08 -0.04 2.63 2.72 2k7nA1 MET 144 HG3 -0.00 0.04 -0.33 -0.04 2.56 2.23 2k7nA1 MET 144 HE3 0.01 -0.02 -0.11 -0.04 2.10 1.93 2k7nA1 VAL 145 H -0.01 0.14 -0.63 -0.55 8.24 7.19 2k7nA1 VAL 145 HA -0.01 0.06 0.69 -0.75 4.13 4.12 2k7nA1 VAL 145 HB -0.01 -0.03 -0.07 -0.04 2.12 1.97 2k7nA1 VAL 145 HG13 -0.01 0.00 -0.02 -0.04 0.97 0.90 2k7nA1 VAL 145 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 2k7nA1 GLU 146 H -0.01 0.06 0.18 -0.55 8.60 8.28 2k7nA1 GLU 146 HA -0.02 0.29 0.96 -0.75 4.29 4.76 2k7nA1 GLU 146 HB2 -0.03 0.00 0.07 -0.04 2.09 2.10 2k7nA1 GLU 146 HB3 -0.02 0.04 -0.02 -0.04 1.99 1.95 2k7nA1 GLU 146 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 2k7nA1 GLU 146 HG3 -0.02 0.01 0.01 -0.04 2.34 2.29 2k7nA1 THR 147 H -0.01 0.08 0.18 -0.55 8.28 7.98 2k7nA1 THR 147 HA -0.01 0.09 1.00 -0.75 4.39 4.72 2k7nA1 THR 147 HB -0.01 0.08 -0.21 -0.04 4.32 4.14 2k7nA1 THR 147 HG23 -0.02 0.00 -0.40 -0.04 1.22 0.77 2k7nA1 ASN 148 H -0.01 0.79 0.17 -0.55 8.53 8.94 2k7nA1 ASN 148 HA -0.00 0.14 0.75 -0.75 4.76 4.89 2k7nA1 ASN 148 HB2 -0.00 -0.11 0.00 -0.04 2.88 2.73 2k7nA1 ASN 148 HB3 -0.00 0.08 0.01 -0.04 2.79 2.84 2k7nA1 ASN 148 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 2k7nA1 ASN 148 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.68 2k7nA1 SER 149 H -0.01 0.41 0.17 -0.55 8.46 8.49 2k7nA1 SER 149 HA -0.00 0.14 0.37 -0.75 4.49 4.24 2k7nA1 SER 149 HB2 -0.00 0.21 -0.15 -0.04 3.95 3.97 2k7nA1 SER 149 HB3 -0.00 -0.03 -0.11 -0.04 3.93 3.75 2k7nA1 GLN 150 H -0.00 0.15 0.10 -0.55 8.47 8.17 2k7nA1 GLN 150 HA -0.01 0.06 0.34 -0.75 4.36 4.01 2k7nA1 GLN 150 HB2 -0.01 0.04 0.14 -0.04 2.15 2.28 2k7nA1 GLN 150 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 2k7nA1 GLN 150 HG2 -0.00 -0.05 -0.16 -0.04 2.40 2.15 2k7nA1 GLN 150 HG3 -0.01 -0.05 -0.11 -0.04 2.39 2.19 2k7nA1 GLN 150 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 2k7nA1 GLN 150 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.66 2k7nA1 ASP 151 H -0.01 0.07 0.17 -0.55 8.40 8.09 2k7nA1 ASP 151 HA -0.01 0.21 0.81 -0.75 4.63 4.88 2k7nA1 ASP 151 HB2 -0.01 -0.01 -0.06 -0.04 2.71 2.59 2k7nA1 ASP 151 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.72 2k7nA1 ARG 152 H -0.01 0.62 0.13 -0.55 8.46 8.65 2k7nA1 ARG 152 HA -0.01 0.24 0.97 -0.75 4.34 4.79 2k7nA1 ARG 152 HB2 -0.00 0.11 0.06 -0.04 1.90 2.02 2k7nA1 ARG 152 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.73 2k7nA1 ARG 152 HG2 -0.01 -0.03 -0.10 -0.04 1.67 1.49 2k7nA1 ARG 152 HG3 -0.00 -0.19 0.14 -0.04 1.67 1.58 2k7nA1 ARG 152 HD2 -0.00 0.00 -0.04 -0.04 3.22 3.14 2k7nA1 ARG 152 HD3 -0.00 -0.04 -0.09 -0.04 3.22 3.05 2k7nA1 PRO 153 HA -0.02 0.20 0.68 -0.51 4.44 4.80 2k7nA1 PRO 153 HB2 -0.02 0.01 -0.06 -0.04 2.28 2.17 2k7nA1 PRO 153 HB3 -0.03 0.15 0.16 -0.04 2.02 2.27 2k7nA1 PRO 153 HG2 -0.03 0.01 0.09 -0.04 2.03 2.06 2k7nA1 PRO 153 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 2k7nA1 PRO 153 HD2 -0.01 0.04 0.24 -0.04 3.68 3.90 2k7nA1 PRO 153 HD3 -0.02 0.37 0.29 -0.04 3.65 4.25 2k7nA1 VAL 154 H -0.01 0.52 -0.06 -0.55 8.24 8.14 2k7nA1 VAL 154 HA -0.00 -0.08 0.39 -0.75 4.13 3.68 2k7nA1 VAL 154 HB -0.01 0.08 -0.10 -0.04 2.12 2.05 2k7nA1 VAL 154 HG13 -0.00 0.04 -0.18 -0.04 0.97 0.78 2k7nA1 VAL 154 HG23 -0.01 -0.03 -0.44 -0.04 0.95 0.43 2k7nA1 ASP 155 H 0.00 0.02 0.15 -0.55 8.40 8.04 2k7nA1 ASP 155 HA 0.01 0.00 0.29 -0.75 4.63 4.18 2k7nA1 ASP 155 HB2 0.01 -0.03 0.08 -0.04 2.71 2.73 2k7nA1 ASP 155 HB3 0.02 0.04 -0.01 -0.04 2.70 2.70 2k7nA1 ASP 156 H 0.02 0.04 0.12 -0.55 8.40 8.03 2k7nA1 ASP 156 HA 0.05 0.08 0.30 -0.75 4.63 4.30 2k7nA1 ASP 156 HB2 0.06 0.04 -0.04 -0.04 2.71 2.73 2k7nA1 ASP 156 HB3 0.04 0.03 0.11 -0.04 2.70 2.84 2k7nA1 VAL 157 H 0.11 0.19 0.18 -0.55 8.24 8.17 2k7nA1 VAL 157 HA 0.10 0.14 0.91 -0.75 4.13 4.53 2k7nA1 VAL 157 HB 0.06 0.13 0.04 -0.04 2.12 2.31 2k7nA1 VAL 157 HG13 0.11 -0.00 0.07 -0.04 0.97 1.11 2k7nA1 VAL 157 HG23 0.20 -0.05 -0.10 -0.04 0.95 0.95 2k7nA1 LYS 158 H 0.12 0.15 0.23 -0.55 8.42 8.36 2k7nA1 LYS 158 HA 0.02 0.04 1.08 -0.75 4.32 4.71 2k7nA1 LYS 158 HB2 -0.01 0.27 -0.03 -0.04 1.87 2.06 2k7nA1 LYS 158 HB3 0.02 -0.01 -0.15 -0.04 1.79 1.60 2k7nA1 LYS 158 HG2 0.05 -0.13 -0.03 -0.04 1.46 1.30 2k7nA1 LYS 158 HG3 0.02 0.08 -0.15 -0.04 1.46 1.38 2k7nA1 LYS 158 HD2 0.03 0.02 -0.18 -0.04 1.69 1.52 2k7nA1 LYS 158 HD3 0.06 -0.12 -0.34 -0.04 1.68 1.24 2k7nA1 LYS 158 HE2 0.05 -0.10 0.05 -0.04 2.99 2.95 2k7nA1 LYS 158 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 2k7nA1 ILE 159 H -0.06 0.70 0.21 -0.55 8.25 8.55 2k7nA1 ILE 159 HA 0.07 -0.03 0.57 -0.75 4.18 4.04 2k7nA1 ILE 159 HB -0.02 0.29 0.17 -0.04 1.89 2.28 2k7nA1 ILE 159 HG12 0.04 -0.04 -0.14 -0.04 1.49 1.31 2k7nA1 ILE 159 HG13 0.02 -0.04 -0.23 -0.04 1.21 0.91 2k7nA1 ILE 159 HG23 0.01 -0.05 -0.43 -0.04 0.93 0.42 2k7nA1 ILE 159 HD13 -0.40 -0.05 -0.24 -0.04 0.88 0.15 2k7nA1 ILE 160 H 0.06 0.27 0.34 -0.55 8.25 8.37 2k7nA1 ILE 160 HA 0.03 0.08 0.38 -0.75 4.18 3.91 2k7nA1 ILE 160 HB 0.07 0.06 0.10 -0.04 1.89 2.07 2k7nA1 ILE 160 HG12 0.07 -0.12 -0.09 -0.04 1.49 1.31 2k7nA1 ILE 160 HG13 0.06 0.04 -0.21 -0.04 1.21 1.05 2k7nA1 ILE 160 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.85 2k7nA1 ILE 160 HD13 0.04 -0.02 -0.13 -0.04 0.88 0.73 2k7nA1 LYS 161 H 0.07 0.50 0.18 -0.55 8.42 8.62 2k7nA1 LYS 161 HA -0.03 0.19 0.80 -0.75 4.32 4.53 2k7nA1 LYS 161 HB2 0.19 -0.05 0.09 -0.04 1.87 2.06 2k7nA1 LYS 161 HB3 0.37 -0.01 -0.06 -0.04 1.79 2.06 2k7nA1 LYS 161 HG2 0.26 -0.04 -0.03 -0.04 1.46 1.62 2k7nA1 LYS 161 HG3 0.18 0.08 0.07 -0.04 1.46 1.75 2k7nA1 LYS 161 HD2 0.08 0.16 -0.74 -0.04 1.69 1.15 2k7nA1 LYS 161 HD3 0.11 -0.06 -0.16 -0.04 1.68 1.53 2k7nA1 LYS 161 HE2 0.09 0.06 -0.02 -0.04 2.99 3.08 2k7nA1 LYS 161 HE3 0.07 -0.02 -0.06 -0.04 2.99 2.94 2k7nA1 ALA 162 H -0.34 0.27 0.05 -0.55 8.40 7.83 2k7nA1 ALA 162 HA -0.23 0.30 1.13 -0.75 4.34 4.78 2k7nA1 ALA 162 HB3 -0.16 -0.03 -0.08 -0.04 1.41 1.10 2k7nA1 TYR 163 H -0.67 0.51 0.31 -0.55 8.29 7.89 2k7nA1 TYR 163 HA -0.17 0.29 0.89 -0.75 4.56 4.82 2k7nA1 TYR 163 HB2 -0.57 -0.08 -0.00 -0.04 3.06 2.36 2k7nA1 TYR 163 HB3 -0.11 0.11 0.02 -0.04 2.98 2.95 2k7nA1 TYR 163 HD2 -0.02 0.01 -0.10 -0.04 7.15 7.00 2k7nA1 TYR 163 HE2 0.04 -0.00 -0.03 -0.04 6.85 6.82 2k7nA1 PRO 164 HA -0.12 -0.01 0.78 -0.51 4.44 4.57 2k7nA1 PRO 164 HB2 -0.20 0.05 0.09 -0.04 2.28 2.18 2k7nA1 PRO 164 HB3 -0.07 -0.01 0.09 -0.04 2.02 1.98 2k7nA1 PRO 164 HG2 -0.01 0.05 0.20 -0.04 2.03 2.23 2k7nA1 PRO 164 HG3 0.00 0.04 -0.01 -0.04 2.03 2.02 2k7nA1 PRO 164 HD2 0.12 0.11 0.23 -0.04 3.68 4.10 2k7nA1 PRO 164 HD3 -0.01 0.24 0.04 -0.04 3.65 3.88 2k7nA1 SER 165 H -0.03 0.39 0.38 -0.55 8.46 8.66 2k7nA1 SER 165 HA -0.01 0.05 0.57 -0.75 4.49 4.34 2k7nA1 SER 165 HB2 0.47 -0.05 -0.14 -0.04 3.95 4.19 2k7nA1 SER 165 HB3 0.20 -0.02 -0.08 -0.04 3.93 3.99 2k7nA1 GLY 166 H 0.09 0.17 0.09 -0.55 8.43 8.23 2k7nA1 GLY 166 HA2 -0.01 0.07 0.48 -0.51 4.01 4.04 2k7nA1 GLY 166 HA3 0.03 0.02 0.31 -0.51 4.01 3.86 2k7nA1 GLY 167 H 0.03 0.24 0.09 -0.55 8.43 8.25 2k7nA1 GLY 167 HA2 0.02 0.10 0.84 -0.51 4.01 4.47 2k7nA1 GLY 167 HA3 0.02 0.03 0.26 -0.51 4.01 3.82 2k7nA1 GLY 168 H 0.02 0.17 0.04 -0.55 8.43 8.11 2k7nA1 GLY 168 HA2 0.01 0.10 0.48 -0.51 4.01 4.10 2k7nA1 GLY 168 HA3 0.01 0.03 0.32 -0.51 4.01 3.86 2k7nA1 GLY 169 H 0.01 -0.00 0.04 -0.55 8.43 7.93 2k7nA1 GLY 169 HA2 0.01 -0.02 0.37 -0.51 4.01 3.86 2k7nA1 GLY 169 HA3 0.02 0.22 0.70 -0.51 4.01 4.43 2k7nA1 SER 170 H 0.01 0.26 0.19 -0.55 8.46 8.37 2k7nA1 SER 170 HA 0.00 0.10 0.67 -0.75 4.49 4.51 2k7nA1 SER 170 HB2 0.00 0.04 -0.20 -0.04 3.95 3.75 2k7nA1 SER 170 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 2k7nA1 GLY 171 H 0.00 0.13 0.13 -0.55 8.43 8.15 2k7nA1 GLY 171 HA2 0.01 0.26 0.99 -0.51 4.01 4.75 2k7nA1 GLY 171 HA3 0.01 -0.09 0.42 -0.51 4.01 3.83 2k7nA1 GLY 172 H 0.01 0.16 0.20 -0.55 8.43 8.25 2k7nA1 GLY 172 HA2 0.00 0.02 0.34 -0.51 4.01 3.87 2k7nA1 GLY 172 HA3 0.00 0.16 0.48 -0.51 4.01 4.14 2k7nA1 GLY 173 H 0.00 0.16 0.03 -0.55 8.43 8.08 2k7nA1 GLY 173 HA2 0.00 0.18 0.28 -0.51 4.01 3.96 2k7nA1 GLY 173 HA3 0.00 0.02 0.36 -0.51 4.01 3.89 2k7nA1 SER 174 H 0.00 0.20 0.06 -0.55 8.46 8.17 2k7nA1 SER 174 HA -0.00 0.07 0.46 -0.75 4.49 4.27 2k7nA1 SER 174 HB2 -0.00 0.05 0.20 -0.04 3.95 4.15 2k7nA1 SER 174 HB3 -0.00 0.08 0.06 -0.04 3.93 4.03 2k7nA1 GLY 175 H -0.00 0.21 0.23 -0.55 8.43 8.32 2k7nA1 GLY 175 HA2 0.00 0.03 0.37 -0.51 4.01 3.90 2k7nA1 GLY 175 HA3 0.00 0.24 0.87 -0.51 4.01 4.62 2k7nA1 GLY 176 H 0.00 0.19 -0.56 -0.55 8.43 7.52 2k7nA1 GLY 176 HA2 0.00 0.09 0.45 -0.51 4.01 4.05 2k7nA1 GLY 176 HA3 0.00 0.08 0.32 -0.51 4.01 3.91 2k7nA1 GLY 177 H 0.00 0.20 0.05 -0.55 8.43 8.14 2k7nA1 GLY 177 HA2 0.00 0.09 0.74 -0.51 4.01 4.34 2k7nA1 GLY 177 HA3 0.00 0.04 0.39 -0.51 4.01 3.94 2k7nA1 SER 178 H 0.01 0.37 -0.53 -0.55 8.46 7.76 2k7nA1 SER 178 HA 0.01 0.09 0.29 -0.75 4.49 4.12 2k7nA1 SER 178 HB2 0.01 0.00 -0.02 -0.04 3.95 3.90 2k7nA1 SER 178 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 2k7nA1 GLY 179 H 0.01 -0.03 -0.23 -0.55 8.43 7.63 2k7nA1 GLY 179 HA2 0.01 0.15 0.56 -0.51 4.01 4.22 2k7nA1 GLY 179 HA3 0.01 -0.08 0.32 -0.51 4.01 3.75 2k7nA1 GLY 180 H 0.01 -0.02 -0.04 -0.55 8.43 7.84 2k7nA1 GLY 180 HA2 0.02 -0.15 0.34 -0.51 4.01 3.70 2k7nA1 GLY 180 HA3 0.02 0.29 0.69 -0.51 4.01 4.50 2k7nA1 GLY 181 H 0.02 -0.00 0.10 -0.55 8.43 8.00 2k7nA1 GLY 181 HA2 0.05 0.02 0.25 -0.51 4.01 3.82 2k7nA1 GLY 181 HA3 0.04 0.27 0.72 -0.51 4.01 4.53 2k7nA1 SER 182 H 0.02 -0.02 0.08 -0.55 8.46 7.99 2k7nA1 SER 182 HA 0.02 0.10 0.53 -0.75 4.49 4.38 2k7nA1 SER 182 HB2 0.01 0.06 0.26 -0.04 3.95 4.24 2k7nA1 SER 182 HB3 0.01 0.07 0.12 -0.04 3.93 4.09 2k7nA1 GLY 183 H 0.02 0.31 0.30 -0.55 8.43 8.51 2k7nA1 GLY 183 HA2 0.01 -0.00 0.32 -0.51 4.01 3.83 2k7nA1 GLY 183 HA3 0.02 0.18 0.96 -0.51 4.01 4.65 2k7nA1 ASP 184 H 0.01 0.16 0.22 -0.55 8.40 8.25 2k7nA1 ASP 184 HA 0.01 0.36 0.97 -0.75 4.63 5.22 2k7nA1 ASP 184 HB2 0.01 -0.02 0.00 -0.04 2.71 2.66 2k7nA1 ASP 184 HB3 0.00 -0.42 0.13 -0.04 2.70 2.37 2k7nA1 GLY 185 H -0.01 0.15 0.17 -0.55 8.43 8.19 2k7nA1 GLY 185 HA2 -0.04 -0.19 0.47 -0.51 4.01 3.74 2k7nA1 GLY 185 HA3 -0.03 0.30 0.60 -0.51 4.01 4.37 2k7nA1 GLY 186 H -0.15 0.59 0.18 -0.55 8.43 8.50 2k7nA1 GLY 186 HA2 -0.11 0.01 0.66 -0.51 4.01 4.05 2k7nA1 GLY 186 HA3 -0.15 0.02 0.55 -0.51 4.01 3.91 2k7nA1 ALA 187 H -0.17 0.43 0.33 -0.55 8.40 8.44 2k7nA1 ALA 187 HA -0.28 0.15 0.44 -0.75 4.34 3.89 2k7nA1 ALA 187 HB3 -0.14 -0.03 -0.06 -0.04 1.41 1.13 2k7nA1 PHE 188 H 0.01 0.21 0.02 -0.55 8.34 8.03 2k7nA1 PHE 188 HA 0.01 0.27 0.98 -0.75 4.62 5.12 2k7nA1 PHE 188 HB2 -0.02 0.03 0.16 -0.04 3.15 3.29 2k7nA1 PHE 188 HB3 -0.01 -0.09 0.06 -0.04 3.06 2.97 2k7nA1 PHE 188 HD2 -0.01 -0.03 -0.03 -0.04 7.28 7.17 2k7nA1 PHE 188 HE2 -0.00 0.00 -0.07 -0.04 7.38 7.27 2k7nA1 PHE 188 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.20 2k7nA1 PRO 189 HA 0.02 0.15 0.64 -0.51 4.44 4.74 2k7nA1 PRO 189 HB2 -0.02 -0.03 0.11 -0.04 2.28 2.30 2k7nA1 PRO 189 HB3 -0.04 0.00 0.17 -0.04 2.02 2.11 2k7nA1 PRO 189 HG2 0.16 0.03 0.08 -0.04 2.03 2.26 2k7nA1 PRO 189 HG3 -0.02 0.05 0.11 -0.04 2.03 2.13 2k7nA1 PRO 189 HD2 0.17 0.09 0.30 -0.04 3.68 4.20 2k7nA1 PRO 189 HD3 -0.01 0.32 0.02 -0.04 3.65 3.93 2k7nA1 GLU 190 H 0.16 0.11 -0.23 -0.55 8.60 8.09 2k7nA1 GLU 190 HA 0.04 0.14 0.36 -0.75 4.29 4.08 2k7nA1 GLU 190 HB2 0.13 -0.02 0.05 -0.04 2.09 2.21 2k7nA1 GLU 190 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 2k7nA1 GLU 190 HG2 -0.12 0.06 -0.04 -0.04 2.34 2.21 2k7nA1 GLU 190 HG3 -0.04 0.01 0.04 -0.04 2.34 2.31 2k7nA1 ILE 191 H 0.04 0.08 -0.35 -0.55 8.25 7.48 2k7nA1 ILE 191 HA -0.10 0.17 0.52 -0.75 4.18 4.02 2k7nA1 ILE 191 HB -0.03 0.04 0.04 -0.04 1.89 1.91 2k7nA1 ILE 191 HG12 0.10 0.07 0.05 -0.04 1.49 1.67 2k7nA1 ILE 191 HG13 0.05 -0.14 -0.14 -0.04 1.21 0.94 2k7nA1 ILE 191 HG23 -0.10 -0.02 -0.05 -0.04 0.93 0.72 2k7nA1 ILE 191 HD13 0.06 -0.00 -0.02 -0.04 0.88 0.88 2k7nA1 HIS 192 H 0.07 0.04 -0.39 -0.55 8.41 7.58 2k7nA1 HIS 192 HA -0.06 0.02 0.22 -0.75 4.63 4.06 2k7nA1 HIS 192 HB2 -0.03 0.21 -0.30 -0.04 3.26 3.11 2k7nA1 HIS 192 HB3 -0.05 -0.04 0.19 -0.04 3.20 3.26 2k7nA1 HIS 192 HD2 -0.07 0.05 0.12 -0.04 6.97 7.02 2k7nA1 HIS 192 HE1 -0.04 -0.04 0.02 -0.04 7.75 7.64 2k7nA1 VAL 193 H 0.05 0.08 -0.18 -0.55 8.24 7.64 2k7nA1 VAL 193 HA 0.02 0.20 0.89 -0.75 4.13 4.49 2k7nA1 VAL 193 HB 0.03 0.10 -0.22 -0.04 2.12 1.99 2k7nA1 VAL 193 HG13 0.03 -0.01 -0.23 -0.04 0.97 0.71 2k7nA1 VAL 193 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 2k7nA1 ALA 194 H 0.01 0.14 0.12 -0.55 8.40 8.13 2k7nA1 ALA 194 HA -0.04 0.09 0.54 -0.75 4.34 4.19 2k7nA1 ALA 194 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 2k7nA1 GLN 195 H -0.12 0.37 0.17 -0.55 8.47 8.35 2k7nA1 GLN 195 HA 0.12 0.06 0.38 -0.75 4.36 4.17 2k7nA1 GLN 195 HB2 0.08 0.03 0.11 -0.04 2.15 2.32 2k7nA1 GLN 195 HB3 0.05 0.08 -0.36 -0.04 2.02 1.74 2k7nA1 GLN 195 HG2 0.02 -0.04 -0.59 -0.04 2.40 1.76 2k7nA1 GLN 195 HG3 0.12 0.05 -0.13 -0.04 2.39 2.39 2k7nA1 GLN 195 HE21 -0.01 -0.14 -0.03 -0.04 6.97 6.75 2k7nA1 GLN 195 HE22 0.04 0.20 0.06 -0.04 7.69 7.95 2k7nA1 TYR 196 H 0.22 0.24 0.13 -0.55 8.29 8.33 2k7nA1 TYR 196 HA -0.00 0.14 1.03 -0.75 4.56 4.97 2k7nA1 TYR 196 HB2 0.01 0.09 0.07 -0.04 3.06 3.18 2k7nA1 TYR 196 HB3 0.00 -0.28 0.04 -0.04 2.98 2.70 2k7nA1 TYR 196 HD2 0.01 -0.14 -0.10 -0.04 7.15 6.88 2k7nA1 TYR 196 HE2 0.00 0.09 -0.21 -0.04 6.85 6.69 2k7nA1 PRO 197 HA -0.00 0.24 0.36 -0.51 4.44 4.52 2k7nA1 PRO 197 HB2 -0.01 0.03 0.04 -0.04 2.28 2.30 2k7nA1 PRO 197 HB3 -0.07 0.04 0.11 -0.04 2.02 2.06 2k7nA1 PRO 197 HG2 0.05 -0.21 0.13 -0.04 2.03 1.96 2k7nA1 PRO 197 HG3 -0.02 0.24 0.08 -0.04 2.03 2.29 2k7nA1 PRO 197 HD2 0.14 -0.06 0.31 -0.04 3.68 4.02 2k7nA1 PRO 197 HD3 -0.06 0.27 0.29 -0.04 3.65 4.10 2k7nA1 LEU 198 H 0.07 -0.01 0.00 -0.55 8.37 7.89 2k7nA1 LEU 198 HA 0.03 0.33 0.73 -0.75 4.35 4.69 2k7nA1 LEU 198 HB2 0.02 0.08 0.18 -0.04 1.64 1.88 2k7nA1 LEU 198 HB3 0.02 0.09 -0.15 -0.04 1.64 1.55 2k7nA1 LEU 198 HG 0.03 -0.17 -0.01 -0.04 1.64 1.45 2k7nA1 LEU 198 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 2k7nA1 LEU 198 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.74 2k7nA1 ASP 199 H 0.09 0.13 -0.14 -0.55 8.40 7.94 2k7nA1 ASP 199 HA -0.08 0.06 0.32 -0.75 4.63 4.18 2k7nA1 ASP 199 HB2 -0.01 0.30 -0.37 -0.04 2.71 2.60 2k7nA1 ASP 199 HB3 -0.04 -0.02 0.02 -0.04 2.70 2.62 2k7nA1 MET 200 H 0.04 0.10 -0.74 -0.55 8.47 7.32 2k7nA1 MET 200 HA 0.01 0.09 0.20 -0.75 4.52 4.07 2k7nA1 MET 200 HB2 0.04 0.07 0.10 -0.04 2.15 2.31 2k7nA1 MET 200 HB3 0.03 0.07 0.08 -0.04 2.03 2.16 2k7nA1 MET 200 HG2 0.06 -0.22 -0.02 -0.04 2.63 2.41 2k7nA1 MET 200 HG3 0.07 0.23 -0.17 -0.04 2.56 2.65 2k7nA1 MET 200 HE3 0.03 -0.02 -0.09 -0.04 2.10 1.99 2k7nA1 GLY 201 H 0.15 -0.15 -0.40 -0.55 8.43 7.48 2k7nA1 GLY 201 HA2 0.11 0.31 0.77 -0.51 4.01 4.69 2k7nA1 GLY 201 HA3 0.30 -0.10 0.31 -0.51 4.01 4.01 2k7nA1 ARG 202 H -0.18 0.23 -0.15 -0.55 8.46 7.81 2k7nA1 ARG 202 HA -0.23 0.24 0.90 -0.75 4.34 4.51 2k7nA1 ARG 202 HB2 -0.46 0.04 0.06 -0.04 1.90 1.50 2k7nA1 ARG 202 HB3 -1.79 -0.05 -0.04 -0.04 1.80 -0.12 2k7nA1 ARG 202 HG2 -0.45 -0.15 0.14 -0.04 1.67 1.16 2k7nA1 ARG 202 HG3 -0.28 0.08 -0.10 -0.04 1.67 1.33 2k7nA1 ARG 202 HD2 -0.35 0.07 -0.02 -0.04 3.22 2.88 2k7nA1 ARG 202 HD3 -0.91 -0.07 -0.02 -0.04 3.22 2.18 2k7nA1 LYS 203 H -0.11 0.47 0.08 -0.55 8.42 8.31 2k7nA1 LYS 203 HA -0.06 0.21 0.67 -0.75 4.32 4.38 2k7nA1 LYS 203 HB2 -0.04 0.01 -0.02 -0.04 1.87 1.79 2k7nA1 LYS 203 HB3 -0.03 0.00 0.03 -0.04 1.79 1.76 2k7nA1 LYS 203 HG2 -0.10 -0.07 -0.06 -0.04 1.46 1.19 2k7nA1 LYS 203 HG3 -0.04 -0.02 -0.03 -0.04 1.46 1.32 2k7nA1 LYS 203 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.59 2k7nA1 LYS 203 HD3 -0.06 0.12 -0.09 -0.04 1.68 1.61 2k7nA1 LYS 203 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.88 2k7nA1 LYS 203 HE3 -0.09 -0.03 -0.10 -0.04 2.99 2.74