============================================================================= 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 6.785 -18.564 4.921 -99.200 -91.000 TRP6 9 1.020 4.728 -18.111 5.980 -99.200 -91.000 TYR 15 0.840 21.893 -22.379 8.465 -99.200 -91.000 TYR 28 0.840 12.874 -9.193 19.489 -99.200 -91.000 TRP 29 1.040 9.863 -13.277 13.437 -99.200 -91.000 TRP6 29 1.020 9.980 -14.951 15.095 -99.200 -91.000 HIS 31 0.900 5.121 -5.029 19.615 -99.200 -91.000 PHE 39 1.000 19.382 -10.829 8.942 -99.200 -91.000 TYR 47 0.840 22.689 -7.872 -1.467 -99.200 -91.000 TYR 48 0.840 22.867 -14.748 3.836 -99.200 -91.000 PHE 53 1.000 30.643 -11.644 12.721 -99.200 -91.000 HIS 54 0.900 34.919 -2.963 8.537 -99.200 -91.000 PHE 60 1.000 30.762 -1.200 23.620 -99.200 -91.000 TYR 78 0.840 17.825 -1.225 1.277 -99.200 -91.000 PHE 82 1.000 13.231 2.460 0.732 -99.200 -91.000 HIS 87 0.900 8.840 1.065 18.526 -99.200 -91.000 PHE 92 1.000 19.368 -1.830 29.503 -99.200 -91.000 PHE 112 1.000 21.115 -6.428 9.744 -99.200 -91.000 PHE 113 1.000 24.708 -3.170 16.940 -99.200 -91.000 TRP 121 1.040 26.171 1.912 25.133 -99.200 -91.000 TRP6 121 1.020 27.465 1.265 26.995 -99.200 -91.000 HIS 126 0.900 23.852 1.957 15.448 -99.200 -91.000 PHE 129 1.000 15.917 -5.753 12.822 -99.200 -91.000 TYR 163 0.840 23.404 -21.696 2.460 -99.200 -91.000 PHE 188 1.000 15.216 -16.544 26.243 -99.200 -91.000 HIS 192 0.900 10.202 -4.986 27.757 -99.200 -91.000 TYR 196 0.840 23.825 -11.160 32.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7nA20 MET 1 HA 0.02 -0.07 0.17 -0.75 4.52 3.88 2k7nA20 MET 1 HB2 0.02 -0.01 -0.05 -0.04 2.15 2.06 2k7nA20 MET 1 HB3 0.02 0.03 0.03 -0.04 2.03 2.07 2k7nA20 MET 1 HG2 0.01 -0.02 0.04 -0.04 2.63 2.63 2k7nA20 MET 1 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 2k7nA20 MET 1 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 2k7nA20 ALA 2 H 0.02 0.11 0.10 -0.55 8.40 8.08 2k7nA20 ALA 2 HA 0.02 0.20 0.92 -0.75 4.34 4.73 2k7nA20 ALA 2 HB3 0.01 0.01 -0.04 -0.04 1.41 1.36 2k7nA20 ALA 3 H 0.03 0.17 0.12 -0.55 8.40 8.17 2k7nA20 ALA 3 HA 0.05 0.10 0.86 -0.75 4.34 4.59 2k7nA20 ALA 3 HB3 0.09 0.01 0.07 -0.04 1.41 1.54 2k7nA20 ILE 4 H 0.04 0.13 0.06 -0.55 8.25 7.93 2k7nA20 ILE 4 HA 0.03 0.04 0.34 -0.75 4.18 3.83 2k7nA20 ILE 4 HB 0.02 0.25 0.13 -0.04 1.89 2.24 2k7nA20 ILE 4 HG12 0.05 0.01 -0.14 -0.04 1.49 1.37 2k7nA20 ILE 4 HG13 0.09 -0.05 -0.38 -0.04 1.21 0.82 2k7nA20 ILE 4 HG23 0.02 -0.02 -0.24 -0.04 0.93 0.66 2k7nA20 ILE 4 HD13 0.13 -0.03 -0.27 -0.04 0.88 0.67 2k7nA20 PRO 5 HA 0.02 0.11 0.44 -0.51 4.44 4.49 2k7nA20 PRO 5 HB2 0.02 0.02 -0.04 -0.04 2.28 2.25 2k7nA20 PRO 5 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 2k7nA20 PRO 5 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 2k7nA20 PRO 5 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 2k7nA20 PRO 5 HD2 0.02 0.09 0.14 -0.04 3.68 3.89 2k7nA20 PRO 5 HD3 0.02 0.11 0.12 -0.04 3.65 3.86 2k7nA20 PRO 6 HA 0.00 0.10 0.36 -0.51 4.44 4.39 2k7nA20 PRO 6 HB2 -0.00 -0.02 0.03 -0.04 2.28 2.24 2k7nA20 PRO 6 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2k7nA20 PRO 6 HG2 0.00 -0.03 0.04 -0.04 2.03 2.00 2k7nA20 PRO 6 HG3 -0.01 0.18 0.08 -0.04 2.03 2.24 2k7nA20 PRO 6 HD2 0.01 0.03 0.13 -0.04 3.68 3.81 2k7nA20 PRO 6 HD3 0.01 0.29 0.34 -0.04 3.65 4.24 2k7nA20 ASP 7 H 0.02 0.07 -0.68 -0.55 8.40 7.27 2k7nA20 ASP 7 HA 0.03 0.19 0.92 -0.75 4.63 5.02 2k7nA20 ASP 7 HB2 0.02 -0.02 -0.12 -0.04 2.71 2.55 2k7nA20 ASP 7 HB3 0.03 -0.01 0.14 -0.04 2.70 2.82 2k7nA20 SER 8 H 0.04 0.36 0.01 -0.55 8.46 8.32 2k7nA20 SER 8 HA 0.10 0.08 0.45 -0.75 4.49 4.36 2k7nA20 SER 8 HB2 0.05 0.08 -0.20 -0.04 3.95 3.83 2k7nA20 SER 8 HB3 0.04 0.02 -0.15 -0.04 3.93 3.80 2k7nA20 TRP 9 H 0.24 0.17 0.08 -0.55 7.97 7.92 2k7nA20 TRP 9 HA -0.00 0.16 0.88 -0.75 4.62 4.90 2k7nA20 TRP 9 HB2 -0.01 -0.03 -0.01 -0.04 3.23 3.14 2k7nA20 TRP 9 HB3 -0.01 -0.00 0.11 -0.04 3.23 3.29 2k7nA20 TRP 9 HD1 -0.02 -0.04 -0.49 -0.04 7.22 6.63 2k7nA20 TRP 9 HE1 -0.06 0.00 -0.09 -0.04 10.20 10.02 2k7nA20 TRP 9 HE3 -0.02 -0.02 -0.06 -0.04 7.59 7.45 2k7nA20 TRP 9 HZ2 -0.10 -0.01 0.01 -0.04 7.44 7.30 2k7nA20 TRP 9 HZ3 -0.03 -0.02 -0.02 -0.04 7.13 7.02 2k7nA20 TRP 9 HH2 -0.07 -0.02 0.00 -0.04 7.19 7.06 2k7nA20 GLN 10 H -0.31 0.20 0.12 -0.55 8.47 7.93 2k7nA20 GLN 10 HA 0.09 0.23 0.86 -0.75 4.36 4.79 2k7nA20 GLN 10 HB2 -0.06 -0.06 -0.08 -0.04 2.15 1.91 2k7nA20 GLN 10 HB3 0.02 0.10 -0.05 -0.04 2.02 2.05 2k7nA20 GLN 10 HG2 0.00 -0.05 -0.35 -0.04 2.40 1.96 2k7nA20 GLN 10 HG3 0.02 0.06 -0.27 -0.04 2.39 2.16 2k7nA20 GLN 10 HE21 0.02 0.01 -0.31 -0.04 6.97 6.65 2k7nA20 GLN 10 HE22 0.01 0.12 -0.27 -0.04 7.69 7.50 2k7nA20 PRO 11 HA 0.11 0.12 0.60 -0.51 4.44 4.77 2k7nA20 PRO 11 HB2 0.10 -0.06 0.05 -0.04 2.28 2.33 2k7nA20 PRO 11 HB3 0.12 0.26 -0.15 -0.04 2.02 2.20 2k7nA20 PRO 11 HG2 0.10 0.03 -0.10 -0.04 2.03 2.02 2k7nA20 PRO 11 HG3 0.15 0.02 -0.06 -0.04 2.03 2.10 2k7nA20 PRO 11 HD2 0.09 0.08 0.17 -0.04 3.68 3.97 2k7nA20 PRO 11 HD3 0.16 0.21 0.12 -0.04 3.65 4.09 2k7nA20 PRO 12 HA 0.12 0.04 0.22 -0.51 4.44 4.31 2k7nA20 PRO 12 HB2 -0.39 -0.06 0.10 -0.04 2.28 1.88 2k7nA20 PRO 12 HB3 -0.59 0.03 0.13 -0.04 2.02 1.54 2k7nA20 PRO 12 HG2 -0.22 0.02 0.01 -0.04 2.03 1.80 2k7nA20 PRO 12 HG3 -0.51 0.02 0.10 -0.04 2.03 1.60 2k7nA20 PRO 12 HD2 0.01 0.19 0.26 -0.04 3.68 4.09 2k7nA20 PRO 12 HD3 -0.16 0.25 0.34 -0.04 3.65 4.03 2k7nA20 ASN 13 H 0.13 0.23 -0.87 -0.55 8.53 7.47 2k7nA20 ASN 13 HA 0.22 0.10 0.98 -0.75 4.76 5.31 2k7nA20 ASN 13 HB2 0.27 -0.04 -0.21 -0.04 2.88 2.85 2k7nA20 ASN 13 HB3 0.15 0.11 -0.10 -0.04 2.79 2.91 2k7nA20 ASN 13 HD21 0.11 -0.09 -0.15 -0.04 7.03 6.86 2k7nA20 ASN 13 HD22 0.13 0.11 -0.24 -0.04 7.74 7.69 2k7nA20 VAL 14 H 0.16 0.68 0.40 -0.55 8.24 8.93 2k7nA20 VAL 14 HA 0.07 -0.03 1.17 -0.75 4.13 4.59 2k7nA20 VAL 14 HB -0.04 0.05 -0.06 -0.04 2.12 2.03 2k7nA20 VAL 14 HG13 0.11 -0.01 -0.18 -0.04 0.97 0.84 2k7nA20 VAL 14 HG23 0.28 -0.01 -0.15 -0.04 0.95 1.03 2k7nA20 TYR 15 H -0.30 0.80 0.41 -0.55 8.29 8.65 2k7nA20 TYR 15 HA 0.03 0.14 1.21 -0.75 4.56 5.18 2k7nA20 TYR 15 HB2 0.03 -0.01 -0.11 -0.04 3.06 2.92 2k7nA20 TYR 15 HB3 0.04 -0.03 -0.13 -0.04 2.98 2.81 2k7nA20 TYR 15 HD2 0.05 -0.05 -0.26 -0.04 7.15 6.84 2k7nA20 TYR 15 HE2 0.09 0.01 -0.16 -0.04 6.85 6.76 2k7nA20 LEU 16 H 0.14 1.01 0.41 -0.55 8.37 9.39 2k7nA20 LEU 16 HA -0.11 0.17 1.04 -0.75 4.35 4.69 2k7nA20 LEU 16 HB2 0.09 -0.10 0.14 -0.04 1.64 1.73 2k7nA20 LEU 16 HB3 -0.02 0.06 -0.06 -0.04 1.64 1.57 2k7nA20 LEU 16 HG 0.04 -0.01 -0.13 -0.04 1.64 1.50 2k7nA20 LEU 16 HD13 -0.15 0.02 -0.34 -0.04 0.93 0.42 2k7nA20 LEU 16 HD23 0.09 -0.02 -0.11 -0.04 0.89 0.81 2k7nA20 GLU 17 H 0.06 0.63 0.38 -0.55 8.60 9.12 2k7nA20 GLU 17 HA 0.10 0.04 1.05 -0.75 4.29 4.72 2k7nA20 GLU 17 HB2 0.11 0.00 0.29 -0.04 2.09 2.45 2k7nA20 GLU 17 HB3 0.09 0.06 0.12 -0.04 1.99 2.22 2k7nA20 GLU 17 HG2 0.16 -0.04 -0.02 -0.04 2.34 2.41 2k7nA20 GLU 17 HG3 0.38 -0.01 -0.05 -0.04 2.34 2.62 2k7nA20 THR 18 H 0.08 0.51 0.33 -0.55 8.28 8.65 2k7nA20 THR 18 HA 0.06 0.13 0.98 -0.75 4.39 4.81 2k7nA20 THR 18 HB 0.18 0.01 0.20 -0.04 4.32 4.66 2k7nA20 THR 18 HG23 0.21 0.04 -0.21 -0.04 1.22 1.22 2k7nA20 SER 19 H 0.09 0.34 0.28 -0.55 8.46 8.63 2k7nA20 SER 19 HA 0.04 0.17 0.53 -0.75 4.49 4.48 2k7nA20 SER 19 HB2 0.05 0.04 0.18 -0.04 3.95 4.18 2k7nA20 SER 19 HB3 0.07 -0.08 0.13 -0.04 3.93 4.01 2k7nA20 MET 20 H 0.08 -0.11 -0.36 -0.55 8.47 7.53 2k7nA20 MET 20 HA 0.04 0.24 0.78 -0.75 4.52 4.82 2k7nA20 MET 20 HB2 0.06 -0.10 -0.04 -0.04 2.15 2.03 2k7nA20 MET 20 HB3 0.03 0.02 -0.07 -0.04 2.03 1.97 2k7nA20 MET 20 HG2 0.07 -0.10 -0.14 -0.04 2.63 2.41 2k7nA20 MET 20 HG3 0.04 0.01 -0.08 -0.04 2.56 2.48 2k7nA20 MET 20 HE3 0.02 -0.00 -0.06 -0.04 2.10 2.02 2k7nA20 GLY 21 H 0.06 -0.07 -0.17 -0.55 8.43 7.71 2k7nA20 GLY 21 HA2 0.03 0.18 0.38 -0.51 4.01 4.09 2k7nA20 GLY 21 HA3 0.03 -0.04 0.36 -0.51 4.01 3.85 2k7nA20 ILE 22 H 0.03 0.21 0.16 -0.55 8.25 8.10 2k7nA20 ILE 22 HA 0.07 0.21 1.05 -0.75 4.18 4.76 2k7nA20 ILE 22 HB 0.01 0.04 -0.20 -0.04 1.89 1.70 2k7nA20 ILE 22 HG12 0.11 0.04 -0.08 -0.04 1.49 1.51 2k7nA20 ILE 22 HG13 -0.06 0.01 -0.08 -0.04 1.21 1.04 2k7nA20 ILE 22 HG23 -0.02 -0.01 0.00 -0.04 0.93 0.87 2k7nA20 ILE 22 HD13 0.02 0.00 -0.27 -0.04 0.88 0.60 2k7nA20 ILE 23 H 0.10 0.87 0.36 -0.55 8.25 9.02 2k7nA20 ILE 23 HA 0.05 0.11 1.04 -0.75 4.18 4.62 2k7nA20 ILE 23 HB 0.11 0.03 0.10 -0.04 1.89 2.10 2k7nA20 ILE 23 HG12 0.04 -0.05 -0.04 -0.04 1.49 1.41 2k7nA20 ILE 23 HG13 0.04 0.11 -0.00 -0.04 1.21 1.31 2k7nA20 ILE 23 HG23 0.05 -0.01 -0.18 -0.04 0.93 0.75 2k7nA20 ILE 23 HD13 0.09 -0.04 -0.30 -0.04 0.88 0.58 2k7nA20 VAL 24 H 0.05 0.21 0.15 -0.55 8.24 8.10 2k7nA20 VAL 24 HA 0.14 0.18 1.18 -0.75 4.13 4.88 2k7nA20 VAL 24 HB 0.05 0.26 0.06 -0.04 2.12 2.46 2k7nA20 VAL 24 HG13 0.13 0.00 -0.16 -0.04 0.97 0.90 2k7nA20 VAL 24 HG23 0.08 -0.02 -0.17 -0.04 0.95 0.80 2k7nA20 LEU 25 H 0.08 0.86 0.46 -0.55 8.37 9.22 2k7nA20 LEU 25 HA -0.02 0.12 0.82 -0.75 4.35 4.52 2k7nA20 LEU 25 HB2 -0.12 -0.01 -0.01 -0.04 1.64 1.45 2k7nA20 LEU 25 HB3 -0.04 -0.06 -0.19 -0.04 1.64 1.31 2k7nA20 LEU 25 HG -0.17 -0.04 -0.17 -0.04 1.64 1.22 2k7nA20 LEU 25 HD13 0.07 0.02 -0.08 -0.04 0.93 0.90 2k7nA20 LEU 25 HD23 -0.45 0.00 -0.39 -0.04 0.89 0.01 2k7nA20 GLU 26 H -0.10 0.59 0.43 -0.55 8.60 8.97 2k7nA20 GLU 26 HA 0.08 0.22 1.08 -0.75 4.29 4.92 2k7nA20 GLU 26 HB2 0.21 0.15 0.20 -0.04 2.09 2.61 2k7nA20 GLU 26 HB3 0.18 -0.04 0.01 -0.04 1.99 2.11 2k7nA20 GLU 26 HG2 -0.08 0.08 0.11 -0.04 2.34 2.41 2k7nA20 GLU 26 HG3 -0.34 -0.03 -0.07 -0.04 2.34 1.86 2k7nA20 LEU 27 H 0.07 0.42 0.29 -0.55 8.37 8.60 2k7nA20 LEU 27 HA -0.24 0.28 0.79 -0.75 4.35 4.42 2k7nA20 LEU 27 HB2 0.15 0.01 0.03 -0.04 1.64 1.79 2k7nA20 LEU 27 HB3 0.22 -0.01 0.10 -0.04 1.64 1.90 2k7nA20 LEU 27 HG 0.29 0.02 0.05 -0.04 1.64 1.96 2k7nA20 LEU 27 HD13 -0.51 -0.01 -0.24 -0.04 0.93 0.14 2k7nA20 LEU 27 HD23 0.34 0.02 0.01 -0.04 0.89 1.21 2k7nA20 TYR 28 H 0.15 0.31 0.02 -0.55 8.29 8.22 2k7nA20 TYR 28 HA -0.62 0.15 0.85 -0.75 4.56 4.18 2k7nA20 TYR 28 HB2 0.01 0.06 0.21 -0.04 3.06 3.30 2k7nA20 TYR 28 HB3 -0.09 -0.16 0.10 -0.04 2.98 2.79 2k7nA20 TYR 28 HD2 -0.15 -0.05 -0.20 -0.04 7.15 6.71 2k7nA20 TYR 28 HE2 -0.12 0.13 -0.13 -0.04 6.85 6.69 2k7nA20 TRP 29 H -1.02 0.37 0.09 -0.55 7.97 6.86 2k7nA20 TRP 29 HA 0.03 0.14 0.41 -0.75 4.62 4.44 2k7nA20 TRP 29 HB2 -0.05 0.03 -0.01 -0.04 3.23 3.15 2k7nA20 TRP 29 HB3 -0.05 0.05 0.09 -0.04 3.23 3.28 2k7nA20 TRP 29 HD1 -0.00 -0.02 -0.10 -0.04 7.22 7.06 2k7nA20 TRP 29 HE1 -0.01 0.15 0.19 -0.04 10.20 10.49 2k7nA20 TRP 29 HE3 -0.07 -0.02 -0.01 -0.04 7.59 7.44 2k7nA20 TRP 29 HZ2 -0.03 0.04 -0.05 -0.04 7.44 7.36 2k7nA20 TRP 29 HZ3 -0.07 -0.02 -0.01 -0.04 7.13 6.99 2k7nA20 TRP 29 HH2 -0.04 -0.04 -0.05 -0.04 7.19 7.02 2k7nA20 LYS 30 H 0.00 -0.09 -0.55 -0.55 8.42 7.23 2k7nA20 LYS 30 HA -0.07 0.15 0.38 -0.75 4.32 4.02 2k7nA20 LYS 30 HB2 0.13 -0.13 0.09 -0.04 1.87 1.92 2k7nA20 LYS 30 HB3 -0.22 0.11 -0.02 -0.04 1.79 1.62 2k7nA20 LYS 30 HG2 0.02 0.05 -0.01 -0.04 1.46 1.47 2k7nA20 LYS 30 HG3 -0.03 0.07 -0.01 -0.04 1.46 1.45 2k7nA20 LYS 30 HD2 -0.14 -0.16 0.02 -0.04 1.69 1.37 2k7nA20 LYS 30 HD3 -0.29 -0.03 0.03 -0.04 1.68 1.35 2k7nA20 LYS 30 HE2 0.02 0.06 -0.03 -0.04 2.99 2.99 2k7nA20 LYS 30 HE3 -0.35 0.02 0.00 -0.04 2.99 2.61 2k7nA20 HIS 31 H 0.09 0.03 -0.02 -0.55 8.41 7.97 2k7nA20 HIS 31 HA 0.07 0.28 0.88 -0.75 4.63 5.11 2k7nA20 HIS 31 HB2 -0.02 -0.05 0.08 -0.04 3.26 3.23 2k7nA20 HIS 31 HB3 0.06 0.04 0.21 -0.04 3.20 3.46 2k7nA20 HIS 31 HD2 0.06 0.02 0.04 -0.04 6.97 7.04 2k7nA20 HIS 31 HE1 0.02 0.02 -0.04 -0.04 7.75 7.70 2k7nA20 ALA 32 H 0.11 0.13 -0.23 -0.55 8.40 7.85 2k7nA20 ALA 32 HA 0.04 0.22 0.91 -0.75 4.34 4.76 2k7nA20 ALA 32 HB3 0.00 0.04 0.16 -0.04 1.41 1.57 2k7nA20 PRO 33 HA 0.10 0.12 0.39 -0.51 4.44 4.55 2k7nA20 PRO 33 HB2 0.03 0.04 0.00 -0.04 2.28 2.31 2k7nA20 PRO 33 HB3 0.05 0.10 0.06 -0.04 2.02 2.19 2k7nA20 PRO 33 HG2 0.05 0.08 0.01 -0.04 2.03 2.13 2k7nA20 PRO 33 HG3 0.07 0.17 -0.06 -0.04 2.03 2.16 2k7nA20 PRO 33 HD2 0.05 0.06 0.05 -0.04 3.68 3.80 2k7nA20 PRO 33 HD3 0.09 0.11 -0.61 -0.04 3.65 3.19 2k7nA20 LYS 34 H 0.01 0.21 -0.04 -0.55 8.42 8.05 2k7nA20 LYS 34 HA 0.00 0.14 0.40 -0.75 4.32 4.11 2k7nA20 LYS 34 HB2 -0.04 -0.04 0.04 -0.04 1.87 1.80 2k7nA20 LYS 34 HB3 -0.03 0.06 -0.00 -0.04 1.79 1.78 2k7nA20 LYS 34 HG2 -0.02 0.06 0.03 -0.04 1.46 1.49 2k7nA20 LYS 34 HG3 0.00 -0.04 0.08 -0.04 1.46 1.46 2k7nA20 LYS 34 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 2k7nA20 LYS 34 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 2k7nA20 LYS 34 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.86 2k7nA20 LYS 34 HE3 -0.04 0.02 -0.00 -0.04 2.99 2.93 2k7nA20 THR 35 H -0.08 0.07 -0.31 -0.55 8.28 7.42 2k7nA20 THR 35 HA -0.14 0.08 0.33 -0.75 4.39 3.91 2k7nA20 THR 35 HB -1.02 0.08 -0.02 -0.04 4.32 3.32 2k7nA20 THR 35 HG23 -0.94 0.01 -0.01 -0.04 1.22 0.24 2k7nA20 CYS 36 H 0.07 0.49 -0.22 -0.55 8.50 8.30 2k7nA20 CYS 36 HA 0.41 -0.03 0.42 -0.75 4.58 4.62 2k7nA20 CYS 36 HB2 0.27 0.05 -0.04 -0.04 2.97 3.21 2k7nA20 CYS 36 HB3 0.19 0.15 0.13 -0.04 2.97 3.40 2k7nA20 LYS 37 H 0.11 0.47 -0.33 -0.55 8.42 8.11 2k7nA20 LYS 37 HA 0.08 0.01 0.39 -0.75 4.32 4.05 2k7nA20 LYS 37 HB2 0.05 0.25 0.20 -0.04 1.87 2.33 2k7nA20 LYS 37 HB3 0.04 -0.03 -0.02 -0.04 1.79 1.74 2k7nA20 LYS 37 HG2 0.03 0.05 0.08 -0.04 1.46 1.58 2k7nA20 LYS 37 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 2k7nA20 LYS 37 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 2k7nA20 LYS 37 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 2k7nA20 LYS 37 HE2 0.02 -0.10 0.05 -0.04 2.99 2.92 2k7nA20 LYS 37 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.88 2k7nA20 ASN 38 H 0.15 0.41 -0.24 -0.55 8.53 8.30 2k7nA20 ASN 38 HA 0.17 0.02 0.25 -0.75 4.76 4.45 2k7nA20 ASN 38 HB2 0.17 0.04 0.12 -0.04 2.88 3.16 2k7nA20 ASN 38 HB3 0.34 0.09 0.15 -0.04 2.79 3.33 2k7nA20 ASN 38 HD21 0.18 -0.02 -0.02 -0.04 7.03 7.13 2k7nA20 ASN 38 HD22 0.37 0.04 -0.04 -0.04 7.74 8.07 2k7nA20 PHE 39 H 0.45 0.44 -0.16 -0.55 8.34 8.52 2k7nA20 PHE 39 HA 0.10 0.02 0.36 -0.75 4.62 4.34 2k7nA20 PHE 39 HB2 0.21 0.02 0.05 -0.04 3.15 3.40 2k7nA20 PHE 39 HB3 0.11 0.08 0.03 -0.04 3.06 3.24 2k7nA20 PHE 39 HD2 -0.54 0.04 -0.15 -0.04 7.28 6.59 2k7nA20 PHE 39 HE2 -0.46 0.01 -0.14 -0.04 7.38 6.76 2k7nA20 PHE 39 HZ -0.18 -0.02 -0.16 -0.04 7.32 6.92 2k7nA20 ALA 40 H 0.25 0.58 -0.14 -0.55 8.40 8.54 2k7nA20 ALA 40 HA 0.06 0.02 0.34 -0.75 4.34 4.00 2k7nA20 ALA 40 HB3 0.08 0.03 0.05 -0.04 1.41 1.52 2k7nA20 GLU 41 H 0.05 0.86 -0.06 -0.55 8.60 8.90 2k7nA20 GLU 41 HA -0.01 0.05 0.38 -0.75 4.29 3.95 2k7nA20 GLU 41 HB2 0.02 0.05 0.01 -0.04 2.09 2.13 2k7nA20 GLU 41 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 2k7nA20 GLU 41 HG2 0.04 0.26 0.07 -0.04 2.34 2.66 2k7nA20 GLU 41 HG3 0.03 -0.02 -0.09 -0.04 2.34 2.22 2k7nA20 LEU 42 H -0.05 0.44 -0.37 -0.55 8.37 7.85 2k7nA20 LEU 42 HA -0.05 -0.03 0.50 -0.75 4.35 4.01 2k7nA20 LEU 42 HB2 -0.05 0.33 0.20 -0.04 1.64 2.07 2k7nA20 LEU 42 HB3 -0.31 0.13 0.11 -0.04 1.64 1.53 2k7nA20 LEU 42 HG -0.15 -0.15 -0.00 -0.04 1.64 1.30 2k7nA20 LEU 42 HD13 -0.34 -0.02 0.05 -0.04 0.93 0.58 2k7nA20 LEU 42 HD23 0.07 0.00 -0.00 -0.04 0.89 0.92 2k7nA20 ALA 43 H -0.27 0.64 -0.17 -0.55 8.40 8.05 2k7nA20 ALA 43 HA -0.51 -0.09 0.49 -0.75 4.34 3.47 2k7nA20 ALA 43 HB3 -0.08 0.04 0.05 -0.04 1.41 1.38 2k7nA20 ARG 44 H -0.09 0.41 -0.22 -0.55 8.46 8.00 2k7nA20 ARG 44 HA -0.02 0.03 0.45 -0.75 4.34 4.05 2k7nA20 ARG 44 HB2 -0.03 0.18 0.18 -0.04 1.90 2.19 2k7nA20 ARG 44 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.72 2k7nA20 ARG 44 HG2 -0.01 0.32 0.05 -0.04 1.67 1.98 2k7nA20 ARG 44 HG3 0.01 -0.07 -0.08 -0.04 1.67 1.49 2k7nA20 ARG 44 HD2 0.03 0.01 0.03 -0.04 3.22 3.25 2k7nA20 ARG 44 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.14 2k7nA20 ARG 45 H -0.10 0.38 -0.20 -0.55 8.46 7.98 2k7nA20 ARG 45 HA -0.11 0.07 0.48 -0.75 4.34 4.03 2k7nA20 ARG 45 HB2 0.01 0.11 0.15 -0.04 1.90 2.13 2k7nA20 ARG 45 HB3 -0.03 -0.12 0.06 -0.04 1.80 1.67 2k7nA20 ARG 45 HG2 -0.06 0.03 0.03 -0.04 1.67 1.63 2k7nA20 ARG 45 HG3 0.10 -0.09 -0.01 -0.04 1.67 1.63 2k7nA20 ARG 45 HD2 -0.85 -0.07 -0.21 -0.04 3.22 2.05 2k7nA20 ARG 45 HD3 -0.29 0.09 -0.02 -0.04 3.22 2.96 2k7nA20 GLY 46 H -0.38 0.50 0.03 -0.55 8.43 8.04 2k7nA20 GLY 46 HA2 -0.91 0.04 0.28 -0.51 4.01 2.91 2k7nA20 GLY 46 HA3 -0.29 0.25 0.74 -0.51 4.01 4.20 2k7nA20 TYR 47 H -0.38 0.33 0.18 -0.55 8.29 7.87 2k7nA20 TYR 47 HA -0.16 0.19 0.43 -0.75 4.56 4.26 2k7nA20 TYR 47 HB2 -0.24 0.05 0.09 -0.04 3.06 2.91 2k7nA20 TYR 47 HB3 -0.11 -0.06 -0.02 -0.04 2.98 2.75 2k7nA20 TYR 47 HD2 -0.14 0.02 0.02 -0.04 7.15 7.01 2k7nA20 TYR 47 HE2 -0.10 0.07 0.02 -0.04 6.85 6.80 2k7nA20 TYR 48 H -0.71 0.13 -0.25 -0.55 8.29 6.92 2k7nA20 TYR 48 HA -0.03 0.07 0.33 -0.75 4.56 4.17 2k7nA20 TYR 48 HB2 -0.10 0.02 -0.03 -0.04 3.06 2.91 2k7nA20 TYR 48 HB3 -0.10 -0.01 -0.04 -0.04 2.98 2.80 2k7nA20 TYR 48 HD2 -0.24 0.05 -0.24 -0.04 7.15 6.69 2k7nA20 TYR 48 HE2 -0.31 0.05 -0.01 -0.04 6.85 6.54 2k7nA20 ASN 49 H 0.07 0.22 -0.71 -0.55 8.53 7.57 2k7nA20 ASN 49 HA 0.04 0.09 0.33 -0.75 4.76 4.47 2k7nA20 ASN 49 HB2 -0.02 0.20 0.14 -0.04 2.88 3.16 2k7nA20 ASN 49 HB3 -0.03 0.00 0.02 -0.04 2.79 2.74 2k7nA20 ASN 49 HD21 0.01 -0.00 0.11 -0.04 7.03 7.10 2k7nA20 ASN 49 HD22 -0.13 -0.03 0.13 -0.04 7.74 7.67 2k7nA20 GLY 50 H 0.03 0.07 -0.66 -0.55 8.43 7.32 2k7nA20 GLY 50 HA2 -0.00 0.24 0.79 -0.51 4.01 4.53 2k7nA20 GLY 50 HA3 0.00 -0.04 0.32 -0.51 4.01 3.78 2k7nA20 THR 51 H 0.01 0.42 -0.13 -0.55 8.28 8.03 2k7nA20 THR 51 HA -0.01 0.27 0.50 -0.75 4.39 4.40 2k7nA20 THR 51 HB -0.03 -0.07 -0.03 -0.04 4.32 4.14 2k7nA20 THR 51 HG23 0.07 -0.00 -0.24 -0.04 1.22 1.01 2k7nA20 LYS 52 H -0.07 0.88 0.37 -0.55 8.42 9.05 2k7nA20 LYS 52 HA -0.20 -0.10 0.90 -0.75 4.32 4.17 2k7nA20 LYS 52 HB2 -0.02 0.07 -0.06 -0.04 1.87 1.82 2k7nA20 LYS 52 HB3 -0.05 0.04 -0.18 -0.04 1.79 1.57 2k7nA20 LYS 52 HG2 -0.09 -0.07 -0.33 -0.04 1.46 0.93 2k7nA20 LYS 52 HG3 -0.09 0.00 -0.12 -0.04 1.46 1.21 2k7nA20 LYS 52 HD2 -0.06 0.16 0.25 -0.04 1.69 2.00 2k7nA20 LYS 52 HD3 -0.13 -0.12 0.03 -0.04 1.68 1.42 2k7nA20 LYS 52 HE2 -0.05 -0.08 -0.09 -0.04 2.99 2.73 2k7nA20 LYS 52 HE3 -0.04 -0.07 -0.30 -0.04 2.99 2.54 2k7nA20 PHE 53 H 0.02 0.74 0.30 -0.55 8.34 8.85 2k7nA20 PHE 53 HA 0.10 0.04 0.94 -0.75 4.62 4.94 2k7nA20 PHE 53 HB2 0.06 0.08 0.12 -0.04 3.15 3.37 2k7nA20 PHE 53 HB3 0.08 0.01 -0.12 -0.04 3.06 2.98 2k7nA20 PHE 53 HD2 0.08 0.06 -0.50 -0.04 7.28 6.87 2k7nA20 PHE 53 HE2 0.07 -0.03 -0.24 -0.04 7.38 7.13 2k7nA20 PHE 53 HZ 0.05 -0.03 -0.20 -0.04 7.32 7.11 2k7nA20 HIS 54 H 0.28 0.47 0.34 -0.55 8.41 8.96 2k7nA20 HIS 54 HA 0.07 0.20 0.50 -0.75 4.63 4.65 2k7nA20 HIS 54 HB2 0.06 0.01 -0.06 -0.04 3.26 3.23 2k7nA20 HIS 54 HB3 0.06 -0.04 -0.07 -0.04 3.20 3.10 2k7nA20 HIS 54 HD2 0.03 0.04 0.14 -0.04 6.97 7.14 2k7nA20 HIS 54 HE1 0.02 -0.00 -0.13 -0.04 7.75 7.59 2k7nA20 ARG 55 H 0.21 0.31 0.12 -0.55 8.46 8.55 2k7nA20 ARG 55 HA 0.05 0.23 0.93 -0.75 4.34 4.79 2k7nA20 ARG 55 HB2 0.05 -0.21 0.20 -0.04 1.90 1.90 2k7nA20 ARG 55 HB3 -0.02 0.04 -0.01 -0.04 1.80 1.76 2k7nA20 ARG 55 HG2 -0.01 -0.07 -0.29 -0.04 1.67 1.26 2k7nA20 ARG 55 HG3 -0.07 -0.01 -0.07 -0.04 1.67 1.48 2k7nA20 ARG 55 HD2 -0.08 -0.02 -0.02 -0.04 3.22 3.06 2k7nA20 ARG 55 HD3 -0.08 0.23 -0.06 -0.04 3.22 3.27 2k7nA20 ILE 56 H 0.04 0.26 -0.00 -0.55 8.25 7.99 2k7nA20 ILE 56 HA 0.03 0.15 1.03 -0.75 4.18 4.64 2k7nA20 ILE 56 HB 0.03 0.04 0.20 -0.04 1.89 2.12 2k7nA20 ILE 56 HG12 0.09 -0.03 -0.38 -0.04 1.49 1.14 2k7nA20 ILE 56 HG13 0.06 0.01 -0.10 -0.04 1.21 1.13 2k7nA20 ILE 56 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.83 2k7nA20 ILE 56 HD13 0.05 0.05 -0.23 -0.04 0.88 0.71 2k7nA20 ILE 57 H 0.04 0.50 0.17 -0.55 8.25 8.41 2k7nA20 ILE 57 HA -0.02 0.19 0.97 -0.75 4.18 4.56 2k7nA20 ILE 57 HB 0.09 -0.25 0.15 -0.04 1.89 1.84 2k7nA20 ILE 57 HG12 -0.16 0.06 -0.09 -0.04 1.49 1.26 2k7nA20 ILE 57 HG13 -0.06 -0.02 -0.08 -0.04 1.21 1.01 2k7nA20 ILE 57 HG23 -0.29 0.05 -0.06 -0.04 0.93 0.58 2k7nA20 ILE 57 HD13 -0.42 -0.01 -0.05 -0.04 0.88 0.36 2k7nA20 LYS 58 H 0.03 0.14 0.14 -0.55 8.42 8.18 2k7nA20 LYS 58 HA 0.05 0.36 0.37 -0.75 4.32 4.35 2k7nA20 LYS 58 HB2 0.05 -0.05 0.13 -0.04 1.87 1.96 2k7nA20 LYS 58 HB3 0.04 0.02 0.06 -0.04 1.79 1.87 2k7nA20 LYS 58 HG2 0.02 -0.07 0.16 -0.04 1.46 1.52 2k7nA20 LYS 58 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 2k7nA20 LYS 58 HD2 0.02 0.04 -0.10 -0.04 1.69 1.60 2k7nA20 LYS 58 HD3 0.02 -0.02 -0.11 -0.04 1.68 1.54 2k7nA20 LYS 58 HE2 0.01 0.17 0.03 -0.04 2.99 3.17 2k7nA20 LYS 58 HE3 0.01 -0.08 0.08 -0.04 2.99 2.96 2k7nA20 ASP 59 H 0.07 0.23 0.13 -0.55 8.40 8.29 2k7nA20 ASP 59 HA 0.07 -0.02 0.23 -0.75 4.63 4.16 2k7nA20 ASP 59 HB2 0.10 0.17 0.03 -0.04 2.71 2.97 2k7nA20 ASP 59 HB3 0.07 0.01 0.15 -0.04 2.70 2.88 2k7nA20 PHE 60 H 0.20 0.29 -0.19 -0.55 8.34 8.08 2k7nA20 PHE 60 HA 0.14 0.20 0.83 -0.75 4.62 5.03 2k7nA20 PHE 60 HB2 0.06 0.13 -0.43 -0.04 3.15 2.88 2k7nA20 PHE 60 HB3 0.06 -0.18 0.13 -0.04 3.06 3.03 2k7nA20 PHE 60 HD2 0.10 0.04 -0.16 -0.04 7.28 7.21 2k7nA20 PHE 60 HE2 0.03 -0.01 -0.08 -0.04 7.38 7.28 2k7nA20 PHE 60 HZ -0.45 -0.01 -0.06 -0.04 7.32 6.75 2k7nA20 MET 61 H 0.33 0.41 0.26 -0.55 8.47 8.92 2k7nA20 MET 61 HA 0.20 0.06 0.89 -0.75 4.52 4.92 2k7nA20 MET 61 HB2 0.34 0.01 -0.10 -0.04 2.15 2.37 2k7nA20 MET 61 HB3 0.32 0.06 -0.25 -0.04 2.03 2.11 2k7nA20 MET 61 HG2 0.45 -0.04 -0.11 -0.04 2.63 2.88 2k7nA20 MET 61 HG3 0.07 -0.00 -0.30 -0.04 2.56 2.28 2k7nA20 MET 61 HE3 -0.14 0.01 -0.11 -0.04 2.10 1.82 2k7nA20 ILE 62 H 0.20 0.71 0.31 -0.55 8.25 8.92 2k7nA20 ILE 62 HA 0.07 0.45 1.15 -0.75 4.18 5.10 2k7nA20 ILE 62 HB -0.06 -0.14 0.20 -0.04 1.89 1.85 2k7nA20 ILE 62 HG12 -0.04 0.13 -0.10 -0.04 1.49 1.44 2k7nA20 ILE 62 HG13 0.02 -0.13 -0.26 -0.04 1.21 0.80 2k7nA20 ILE 62 HG23 -0.39 0.01 -0.15 -0.04 0.93 0.36 2k7nA20 ILE 62 HD13 -0.16 -0.02 -0.07 -0.04 0.88 0.59 2k7nA20 GLN 63 H 0.15 0.53 0.27 -0.55 8.47 8.88 2k7nA20 GLN 63 HA 0.35 0.20 1.00 -0.75 4.36 5.15 2k7nA20 GLN 63 HB2 0.11 -0.09 0.20 -0.04 2.15 2.33 2k7nA20 GLN 63 HB3 0.15 0.05 -0.02 -0.04 2.02 2.15 2k7nA20 GLN 63 HG2 0.04 0.02 -0.16 -0.04 2.40 2.26 2k7nA20 GLN 63 HG3 -0.07 -0.03 -0.10 -0.04 2.39 2.15 2k7nA20 GLN 63 HE21 0.03 -0.01 -0.11 -0.04 6.97 6.84 2k7nA20 GLN 63 HE22 -0.07 0.05 -0.10 -0.04 7.69 7.54 2k7nA20 GLY 64 H 0.35 0.75 0.41 -0.55 8.43 9.40 2k7nA20 GLY 64 HA2 0.12 0.17 0.98 -0.51 4.01 4.77 2k7nA20 GLY 64 HA3 0.05 -0.00 0.18 -0.51 4.01 3.73 2k7nA20 GLY 65 H -0.02 0.85 0.22 -0.55 8.43 8.94 2k7nA20 GLY 65 HA2 0.09 0.06 0.22 -0.51 4.01 3.87 2k7nA20 GLY 65 HA3 0.13 0.02 0.70 -0.51 4.01 4.35 2k7nA20 ASP 66 H 0.09 0.13 -0.01 -0.55 8.40 8.07 2k7nA20 ASP 66 HA 0.07 -0.17 0.32 -0.75 4.63 4.09 2k7nA20 ASP 66 HB2 0.10 0.14 -0.28 -0.04 2.71 2.62 2k7nA20 ASP 66 HB3 -0.01 0.11 0.20 -0.04 2.70 2.96 2k7nA20 PRO 67 HA 0.02 0.73 0.64 -0.51 4.44 5.31 2k7nA20 PRO 67 HB2 0.06 0.06 -0.01 -0.04 2.28 2.35 2k7nA20 PRO 67 HB3 0.07 0.16 -0.06 -0.04 2.02 2.15 2k7nA20 PRO 67 HG2 0.08 -0.08 0.01 -0.04 2.03 1.99 2k7nA20 PRO 67 HG3 0.12 0.05 0.01 -0.04 2.03 2.17 2k7nA20 PRO 67 HD2 0.05 -0.10 -0.10 -0.04 3.68 3.49 2k7nA20 PRO 67 HD3 0.07 0.15 -0.14 -0.04 3.65 3.69 2k7nA20 THR 68 H 0.04 -0.17 -0.15 -0.55 8.28 7.45 2k7nA20 THR 68 HA 0.02 0.30 0.69 -0.75 4.39 4.65 2k7nA20 THR 68 HB 0.03 0.12 0.01 -0.04 4.32 4.43 2k7nA20 THR 68 HG23 0.04 0.03 0.01 -0.04 1.22 1.26 2k7nA20 GLY 69 H 0.04 -0.19 0.01 -0.55 8.43 7.73 2k7nA20 GLY 69 HA2 -0.00 0.09 0.27 -0.51 4.01 3.85 2k7nA20 GLY 69 HA3 0.00 0.32 0.73 -0.51 4.01 4.55 2k7nA20 THR 70 H 0.05 -0.17 -0.01 -0.55 8.28 7.61 2k7nA20 THR 70 HA 0.05 0.33 0.69 -0.75 4.39 4.71 2k7nA20 THR 70 HB 0.03 0.11 -0.07 -0.04 4.32 4.35 2k7nA20 THR 70 HG23 0.04 -0.10 -0.08 -0.04 1.22 1.03 2k7nA20 GLY 71 H 0.10 -0.12 -0.04 -0.55 8.43 7.82 2k7nA20 GLY 71 HA2 0.10 0.05 0.25 -0.51 4.01 3.90 2k7nA20 GLY 71 HA3 0.04 0.31 0.65 -0.51 4.01 4.50 2k7nA20 ARG 72 H 0.05 -0.06 -0.30 -0.55 8.46 7.59 2k7nA20 ARG 72 HA 0.04 0.18 0.78 -0.75 4.34 4.59 2k7nA20 ARG 72 HB2 0.02 0.04 0.11 -0.04 1.90 2.03 2k7nA20 ARG 72 HB3 0.02 0.10 -0.15 -0.04 1.80 1.73 2k7nA20 ARG 72 HG2 0.02 0.06 -0.12 -0.04 1.67 1.59 2k7nA20 ARG 72 HG3 0.03 -0.02 -0.28 -0.04 1.67 1.35 2k7nA20 ARG 72 HD2 0.02 0.04 -0.13 -0.04 3.22 3.10 2k7nA20 ARG 72 HD3 0.03 -0.08 -0.44 -0.04 3.22 2.69 2k7nA20 GLY 73 H 0.05 -0.20 0.05 -0.55 8.43 7.77 2k7nA20 GLY 73 HA2 0.03 0.31 0.56 -0.51 4.01 4.40 2k7nA20 GLY 73 HA3 0.04 -0.07 0.36 -0.51 4.01 3.82 2k7nA20 GLY 74 H 0.02 0.22 0.08 -0.55 8.43 8.20 2k7nA20 GLY 74 HA2 0.02 0.08 0.31 -0.51 4.01 3.92 2k7nA20 GLY 74 HA3 -0.05 0.12 0.97 -0.51 4.01 4.55 2k7nA20 ALA 75 H -0.23 0.16 0.01 -0.55 8.40 7.79 2k7nA20 ALA 75 HA -1.25 0.01 0.31 -0.75 4.34 2.65 2k7nA20 ALA 75 HB3 -0.50 0.03 0.03 -0.04 1.41 0.92 2k7nA20 SER 76 H -0.53 0.30 0.36 -0.55 8.46 8.05 2k7nA20 SER 76 HA -0.07 0.26 0.80 -0.75 4.49 4.73 2k7nA20 SER 76 HB2 0.01 0.02 0.06 -0.04 3.95 4.01 2k7nA20 SER 76 HB3 0.10 0.01 0.09 -0.04 3.93 4.09 2k7nA20 ILE 77 H -0.42 -0.01 -0.23 -0.55 8.25 7.05 2k7nA20 ILE 77 HA 0.02 0.13 0.32 -0.75 4.18 3.90 2k7nA20 ILE 77 HB 0.04 -0.00 0.05 -0.04 1.89 1.93 2k7nA20 ILE 77 HG12 0.01 0.04 -0.31 -0.04 1.49 1.19 2k7nA20 ILE 77 HG13 0.03 0.02 0.01 -0.04 1.21 1.22 2k7nA20 ILE 77 HG23 -0.43 -0.01 -0.07 -0.04 0.93 0.37 2k7nA20 ILE 77 HD13 0.00 0.01 -0.11 -0.04 0.88 0.74 2k7nA20 TYR 78 H -0.46 0.07 -0.35 -0.55 8.29 6.99 2k7nA20 TYR 78 HA 0.14 0.20 0.65 -0.75 4.56 4.78 2k7nA20 TYR 78 HB2 0.66 0.07 0.04 -0.04 3.06 3.80 2k7nA20 TYR 78 HB3 0.16 -0.02 -0.08 -0.04 2.98 3.00 2k7nA20 TYR 78 HD2 0.09 -0.01 -0.35 -0.04 7.15 6.83 2k7nA20 TYR 78 HE2 0.05 0.02 -0.16 -0.04 6.85 6.71 2k7nA20 GLY 79 H 0.16 -0.00 -0.66 -0.55 8.43 7.38 2k7nA20 GLY 79 HA2 0.10 0.03 0.31 -0.51 4.01 3.94 2k7nA20 GLY 79 HA3 0.11 0.09 0.44 -0.51 4.01 4.14 2k7nA20 LYS 80 H -0.00 0.51 0.10 -0.55 8.42 8.47 2k7nA20 LYS 80 HA -0.06 0.16 0.88 -0.75 4.32 4.54 2k7nA20 LYS 80 HB2 -0.29 0.04 0.07 -0.04 1.87 1.65 2k7nA20 LYS 80 HB3 -0.26 -0.00 0.13 -0.04 1.79 1.62 2k7nA20 LYS 80 HG2 -0.07 -0.00 0.01 -0.04 1.46 1.35 2k7nA20 LYS 80 HG3 -0.05 -0.05 -0.20 -0.04 1.46 1.13 2k7nA20 LYS 80 HD2 -0.11 0.01 0.01 -0.04 1.69 1.55 2k7nA20 LYS 80 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 2k7nA20 LYS 80 HE2 -0.13 0.06 0.01 -0.04 2.99 2.89 2k7nA20 LYS 80 HE3 -0.06 -0.02 -0.00 -0.04 2.99 2.86 2k7nA20 GLN 81 H -0.23 0.05 0.14 -0.55 8.47 7.88 2k7nA20 GLN 81 HA -0.47 0.09 0.54 -0.75 4.36 3.77 2k7nA20 GLN 81 HB2 -0.14 0.29 0.36 -0.04 2.15 2.61 2k7nA20 GLN 81 HB3 -0.12 0.11 0.20 -0.04 2.02 2.17 2k7nA20 GLN 81 HG2 -0.20 -0.07 0.06 -0.04 2.40 2.15 2k7nA20 GLN 81 HG3 -0.10 0.05 -0.08 -0.04 2.39 2.21 2k7nA20 GLN 81 HE21 -0.05 -0.01 0.01 -0.04 6.97 6.89 2k7nA20 GLN 81 HE22 -0.06 0.01 -0.02 -0.04 7.69 7.58 2k7nA20 PHE 82 H -0.14 0.13 0.20 -0.55 8.34 7.98 2k7nA20 PHE 82 HA -0.10 0.20 0.85 -0.75 4.62 4.81 2k7nA20 PHE 82 HB2 -0.18 0.01 0.03 -0.04 3.15 2.97 2k7nA20 PHE 82 HB3 -0.09 -0.20 0.18 -0.04 3.06 2.91 2k7nA20 PHE 82 HD2 -0.29 -0.07 -0.02 -0.04 7.28 6.86 2k7nA20 PHE 82 HE2 -0.02 -0.03 -0.00 -0.04 7.38 7.29 2k7nA20 PHE 82 HZ 0.01 0.02 0.02 -0.04 7.32 7.32 2k7nA20 GLU 83 H 0.18 0.10 0.13 -0.55 8.60 8.46 2k7nA20 GLU 83 HA 0.02 -0.01 0.34 -0.75 4.29 3.89 2k7nA20 GLU 83 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 2k7nA20 GLU 83 HB3 0.01 0.10 0.03 -0.04 1.99 2.08 2k7nA20 GLU 83 HG2 0.07 -0.02 0.12 -0.04 2.34 2.47 2k7nA20 GLU 83 HG3 0.02 0.03 0.05 -0.04 2.34 2.39 2k7nA20 ASP 84 H 0.00 0.09 0.22 -0.55 8.40 8.16 2k7nA20 ASP 84 HA 0.00 0.10 0.74 -0.75 4.63 4.72 2k7nA20 ASP 84 HB2 0.01 -0.03 0.11 -0.04 2.71 2.76 2k7nA20 ASP 84 HB3 -0.00 -0.06 0.26 -0.04 2.70 2.85 2k7nA20 GLU 85 H -0.01 0.14 0.13 -0.55 8.60 8.32 2k7nA20 GLU 85 HA -0.01 0.25 0.62 -0.75 4.29 4.39 2k7nA20 GLU 85 HB2 -0.10 -0.03 0.06 -0.04 2.09 1.98 2k7nA20 GLU 85 HB3 -0.11 -0.01 0.15 -0.04 1.99 1.99 2k7nA20 GLU 85 HG2 -0.04 0.18 -0.16 -0.04 2.34 2.27 2k7nA20 GLU 85 HG3 -0.12 -0.06 -0.05 -0.04 2.34 2.07 2k7nA20 LEU 86 H 0.02 0.03 -0.51 -0.55 8.37 7.36 2k7nA20 LEU 86 HA 0.05 -0.08 0.19 -0.75 4.35 3.75 2k7nA20 LEU 86 HB2 0.02 0.04 0.06 -0.04 1.64 1.72 2k7nA20 LEU 86 HB3 0.03 0.10 -0.11 -0.04 1.64 1.62 2k7nA20 LEU 86 HG 0.02 -0.17 -0.05 -0.04 1.64 1.40 2k7nA20 LEU 86 HD13 -0.00 0.04 -0.14 -0.04 0.93 0.79 2k7nA20 LEU 86 HD23 0.05 0.01 -0.40 -0.04 0.89 0.51 2k7nA20 HIS 87 H 0.07 0.02 0.16 -0.55 8.41 8.12 2k7nA20 HIS 87 HA -0.01 0.13 0.57 -0.75 4.63 4.57 2k7nA20 HIS 87 HB2 -0.02 0.12 -0.27 -0.04 3.26 3.06 2k7nA20 HIS 87 HB3 -0.02 0.02 0.03 -0.04 3.20 3.19 2k7nA20 HIS 87 HD2 -0.02 0.06 -0.08 -0.04 6.97 6.88 2k7nA20 HIS 87 HE1 -0.07 -0.02 0.02 -0.04 7.75 7.64 2k7nA20 PRO 88 HA -0.10 -0.01 0.64 -0.51 4.44 4.46 2k7nA20 PRO 88 HB2 -0.04 0.24 0.22 -0.04 2.28 2.66 2k7nA20 PRO 88 HB3 -0.01 -0.08 0.19 -0.04 2.02 2.09 2k7nA20 PRO 88 HG2 0.01 0.04 0.18 -0.04 2.03 2.22 2k7nA20 PRO 88 HG3 0.03 0.05 0.20 -0.04 2.03 2.27 2k7nA20 PRO 88 HD2 0.09 0.13 0.14 -0.04 3.68 4.00 2k7nA20 PRO 88 HD3 0.05 0.12 0.15 -0.04 3.65 3.92 2k7nA20 ASP 89 H -0.27 0.28 0.41 -0.55 8.40 8.28 2k7nA20 ASP 89 HA -0.20 0.12 0.68 -0.75 4.63 4.47 2k7nA20 ASP 89 HB2 -0.28 0.08 0.14 -0.04 2.71 2.60 2k7nA20 ASP 89 HB3 -0.14 -0.13 0.18 -0.04 2.70 2.58 2k7nA20 LEU 90 H -0.22 -0.04 0.05 -0.55 8.37 7.61 2k7nA20 LEU 90 HA 0.12 0.23 0.65 -0.75 4.35 4.60 2k7nA20 LEU 90 HB2 -0.09 -0.01 -0.19 -0.04 1.64 1.31 2k7nA20 LEU 90 HB3 -0.47 -0.10 -0.06 -0.04 1.64 0.98 2k7nA20 LEU 90 HG -0.25 -0.04 -0.01 -0.04 1.64 1.30 2k7nA20 LEU 90 HD13 -0.10 -0.01 -0.31 -0.04 0.93 0.47 2k7nA20 LEU 90 HD23 -0.79 -0.02 -0.10 -0.04 0.89 -0.06 2k7nA20 LYS 91 H 0.04 0.60 0.24 -0.55 8.42 8.75 2k7nA20 LYS 91 HA -0.04 0.13 0.61 -0.75 4.32 4.28 2k7nA20 LYS 91 HB2 -0.30 -0.07 0.12 -0.04 1.87 1.58 2k7nA20 LYS 91 HB3 -0.32 0.10 -0.16 -0.04 1.79 1.37 2k7nA20 LYS 91 HG2 -0.14 -0.03 -0.08 -0.04 1.46 1.17 2k7nA20 LYS 91 HG3 -0.33 0.02 -0.62 -0.04 1.46 0.48 2k7nA20 LYS 91 HD2 -0.85 -0.00 -0.05 -0.04 1.69 0.76 2k7nA20 LYS 91 HD3 -0.43 -0.00 -0.04 -0.04 1.68 1.16 2k7nA20 LYS 91 HE2 -0.18 -0.06 -0.25 -0.04 2.99 2.46 2k7nA20 LYS 91 HE3 -0.37 0.05 -0.25 -0.04 2.99 2.38 2k7nA20 PHE 92 H 0.21 0.16 0.09 -0.55 8.34 8.25 2k7nA20 PHE 92 HA -0.12 -0.04 0.63 -0.75 4.62 4.33 2k7nA20 PHE 92 HB2 -0.19 -0.11 -0.08 -0.04 3.15 2.73 2k7nA20 PHE 92 HB3 -0.18 0.17 0.02 -0.04 3.06 3.03 2k7nA20 PHE 92 HD2 -0.15 0.00 -0.07 -0.04 7.28 7.02 2k7nA20 PHE 92 HE2 -0.11 0.04 -0.01 -0.04 7.38 7.25 2k7nA20 PHE 92 HZ -0.09 0.03 -0.00 -0.04 7.32 7.22 2k7nA20 THR 93 H -0.07 -0.04 0.21 -0.55 8.28 7.84 2k7nA20 THR 93 HA -0.23 0.25 0.82 -0.75 4.39 4.48 2k7nA20 THR 93 HB -0.11 0.10 0.07 -0.04 4.32 4.33 2k7nA20 THR 93 HG23 -0.08 0.06 -0.21 -0.04 1.22 0.94 2k7nA20 GLY 94 H -0.14 -0.04 0.10 -0.55 8.43 7.81 2k7nA20 GLY 94 HA2 -0.39 0.16 0.38 -0.51 4.01 3.65 2k7nA20 GLY 94 HA3 -0.42 0.20 0.55 -0.51 4.01 3.83 2k7nA20 ALA 95 H -0.08 0.08 0.18 -0.55 8.40 8.04 2k7nA20 ALA 95 HA -0.02 0.24 0.57 -0.75 4.34 4.37 2k7nA20 ALA 95 HB3 0.03 0.03 -0.04 -0.04 1.41 1.39 2k7nA20 GLY 96 H -0.02 0.83 0.31 -0.55 8.43 9.00 2k7nA20 GLY 96 HA2 -0.05 0.04 0.30 -0.51 4.01 3.79 2k7nA20 GLY 96 HA3 -0.08 0.03 0.96 -0.51 4.01 4.41 2k7nA20 ILE 97 H -0.04 0.17 0.17 -0.55 8.25 8.00 2k7nA20 ILE 97 HA -0.07 0.20 0.71 -0.75 4.18 4.28 2k7nA20 ILE 97 HB -0.03 -0.04 0.21 -0.04 1.89 1.98 2k7nA20 ILE 97 HG12 -0.04 0.01 0.02 -0.04 1.49 1.43 2k7nA20 ILE 97 HG13 -0.03 -0.02 0.07 -0.04 1.21 1.20 2k7nA20 ILE 97 HG23 -0.06 0.03 -0.09 -0.04 0.93 0.76 2k7nA20 ILE 97 HD13 -0.06 -0.03 -0.23 -0.04 0.88 0.51 2k7nA20 LEU 98 H -0.11 0.40 0.16 -0.55 8.37 8.28 2k7nA20 LEU 98 HA -0.18 0.14 0.74 -0.75 4.35 4.29 2k7nA20 LEU 98 HB2 -0.16 -0.04 -0.15 -0.04 1.64 1.25 2k7nA20 LEU 98 HB3 -0.23 -0.22 -0.01 -0.04 1.64 1.14 2k7nA20 LEU 98 HG -0.30 -0.02 -0.15 -0.04 1.64 1.13 2k7nA20 LEU 98 HD13 -0.56 0.03 -0.37 -0.04 0.93 -0.00 2k7nA20 LEU 98 HD23 -0.15 0.04 -0.11 -0.04 0.89 0.62 2k7nA20 ALA 99 H -0.46 0.89 0.45 -0.55 8.40 8.74 2k7nA20 ALA 99 HA -0.26 -0.11 0.98 -0.75 4.34 4.19 2k7nA20 ALA 99 HB3 -0.77 0.03 -0.14 -0.04 1.41 0.48 2k7nA20 MET 100 H -0.01 0.86 0.33 -0.55 8.47 9.10 2k7nA20 MET 100 HA -0.29 0.11 1.00 -0.75 4.52 4.58 2k7nA20 MET 100 HB2 0.53 -0.04 0.00 -0.04 2.15 2.60 2k7nA20 MET 100 HB3 0.20 -0.04 0.11 -0.04 2.03 2.26 2k7nA20 MET 100 HG2 -0.19 0.06 -0.17 -0.04 2.63 2.29 2k7nA20 MET 100 HG3 -1.13 0.10 0.06 -0.04 2.56 1.55 2k7nA20 MET 100 HE3 0.01 -0.03 0.01 -0.04 2.10 2.05 2k7nA20 ALA 101 H -0.23 0.76 0.21 -0.55 8.40 8.59 2k7nA20 ALA 101 HA -0.12 0.14 0.83 -0.75 4.34 4.44 2k7nA20 ALA 101 HB3 0.04 -0.02 -0.22 -0.04 1.41 1.17 2k7nA20 ASN 102 H 0.23 0.28 0.18 -0.55 8.53 8.67 2k7nA20 ASN 102 HA 0.06 0.14 0.89 -0.75 4.76 5.10 2k7nA20 ASN 102 HB2 0.07 -0.03 -0.14 -0.04 2.88 2.74 2k7nA20 ASN 102 HB3 0.09 -0.05 -0.17 -0.04 2.79 2.63 2k7nA20 ASN 102 HD21 0.05 -0.10 -0.25 -0.04 7.03 6.69 2k7nA20 ASN 102 HD22 -0.03 0.36 0.00 -0.04 7.74 8.03 2k7nA20 ALA 103 H 0.05 0.66 0.22 -0.55 8.40 8.78 2k7nA20 ALA 103 HA 0.05 0.13 0.63 -0.75 4.34 4.40 2k7nA20 ALA 103 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 2k7nA20 GLY 104 H 0.02 0.04 -0.10 -0.55 8.43 7.85 2k7nA20 GLY 104 HA2 -0.02 0.12 0.22 -0.51 4.01 3.83 2k7nA20 GLY 104 HA3 -0.01 0.17 0.53 -0.51 4.01 4.19 2k7nA20 PRO 105 HA -0.01 0.07 0.38 -0.51 4.44 4.37 2k7nA20 PRO 105 HB2 -0.02 0.05 0.16 -0.04 2.28 2.43 2k7nA20 PRO 105 HB3 -0.02 0.06 0.13 -0.04 2.02 2.15 2k7nA20 PRO 105 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 2k7nA20 PRO 105 HG3 -0.02 0.07 0.09 -0.04 2.03 2.14 2k7nA20 PRO 105 HD2 -0.01 0.14 0.10 -0.04 3.68 3.86 2k7nA20 PRO 105 HD3 -0.02 0.17 0.17 -0.04 3.65 3.93 2k7nA20 ASP 106 H -0.01 0.33 0.43 -0.55 8.40 8.61 2k7nA20 ASP 106 HA -0.01 -0.05 0.33 -0.75 4.63 4.15 2k7nA20 ASP 106 HB2 -0.02 0.41 0.10 -0.04 2.71 3.15 2k7nA20 ASP 106 HB3 -0.01 -0.16 -0.01 -0.04 2.70 2.47 2k7nA20 THR 107 H -0.01 0.06 -1.25 -0.55 8.28 6.53 2k7nA20 THR 107 HA -0.04 0.20 0.59 -0.75 4.39 4.39 2k7nA20 THR 107 HB 0.00 -0.30 0.09 -0.04 4.32 4.07 2k7nA20 THR 107 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 2k7nA20 ASN 108 H -0.03 0.67 -0.33 -0.55 8.53 8.30 2k7nA20 ASN 108 HA 0.03 -0.01 0.63 -0.75 4.76 4.65 2k7nA20 ASN 108 HB2 -0.02 0.02 0.07 -0.04 2.88 2.91 2k7nA20 ASN 108 HB3 0.03 0.04 0.06 -0.04 2.79 2.88 2k7nA20 ASN 108 HD21 0.02 -0.20 0.02 -0.04 7.03 6.84 2k7nA20 ASN 108 HD22 0.03 0.04 -0.04 -0.04 7.74 7.73 2k7nA20 GLY 109 H 0.02 0.21 0.18 -0.55 8.43 8.29 2k7nA20 GLY 109 HA2 0.14 0.28 0.77 -0.51 4.01 4.69 2k7nA20 GLY 109 HA3 0.05 -0.02 0.39 -0.51 4.01 3.92 2k7nA20 SER 110 H 0.05 0.25 0.16 -0.55 8.46 8.38 2k7nA20 SER 110 HA 0.18 0.26 0.91 -0.75 4.49 5.09 2k7nA20 SER 110 HB2 -0.07 -0.53 0.16 -0.04 3.95 3.47 2k7nA20 SER 110 HB3 0.03 0.20 0.26 -0.04 3.93 4.38 2k7nA20 GLN 111 H -0.00 0.05 0.02 -0.55 8.47 8.00 2k7nA20 GLN 111 HA 0.16 0.13 0.74 -0.75 4.36 4.64 2k7nA20 GLN 111 HB2 0.00 0.08 0.03 -0.04 2.15 2.22 2k7nA20 GLN 111 HB3 0.08 0.04 0.00 -0.04 2.02 2.10 2k7nA20 GLN 111 HG2 0.05 -0.15 0.07 -0.04 2.40 2.32 2k7nA20 GLN 111 HG3 0.04 0.17 -0.02 -0.04 2.39 2.54 2k7nA20 GLN 111 HE21 0.07 0.64 -0.27 -0.04 6.97 7.37 2k7nA20 GLN 111 HE22 0.12 -0.19 -0.14 -0.04 7.69 7.44 2k7nA20 PHE 112 H 0.31 0.67 0.44 -0.55 8.34 9.20 2k7nA20 PHE 112 HA 0.10 -0.03 0.93 -0.75 4.62 4.86 2k7nA20 PHE 112 HB2 0.12 0.01 0.05 -0.04 3.15 3.29 2k7nA20 PHE 112 HB3 -0.06 0.06 0.14 -0.04 3.06 3.16 2k7nA20 PHE 112 HD2 -0.03 0.13 -0.24 -0.04 7.28 7.10 2k7nA20 PHE 112 HE2 0.22 -0.02 -0.11 -0.04 7.38 7.42 2k7nA20 PHE 112 HZ 0.46 -0.02 -0.10 -0.04 7.32 7.61 2k7nA20 PHE 113 H -0.06 0.83 0.30 -0.55 8.34 8.86 2k7nA20 PHE 113 HA 0.17 0.25 0.74 -0.75 4.62 5.02 2k7nA20 PHE 113 HB2 0.09 -0.05 -0.32 -0.04 3.15 2.83 2k7nA20 PHE 113 HB3 0.07 0.02 -0.25 -0.04 3.06 2.85 2k7nA20 PHE 113 HD2 -0.01 -0.03 -0.54 -0.04 7.28 6.66 2k7nA20 PHE 113 HE2 -0.09 0.10 -0.28 -0.04 7.38 7.06 2k7nA20 PHE 113 HZ 0.14 0.01 -0.19 -0.04 7.32 7.25 2k7nA20 VAL 114 H 0.23 0.56 0.29 -0.55 8.24 8.78 2k7nA20 VAL 114 HA -0.04 0.32 0.96 -0.75 4.13 4.62 2k7nA20 VAL 114 HB 0.03 -0.01 -0.00 -0.04 2.12 2.10 2k7nA20 VAL 114 HG13 -0.02 0.01 -0.26 -0.04 0.97 0.66 2k7nA20 VAL 114 HG23 0.03 0.02 -0.15 -0.04 0.95 0.81 2k7nA20 THR 115 H 0.03 0.42 0.23 -0.55 8.28 8.41 2k7nA20 THR 115 HA 0.17 0.18 1.07 -0.75 4.39 5.06 2k7nA20 THR 115 HB 0.03 0.30 0.25 -0.04 4.32 4.87 2k7nA20 THR 115 HG23 0.22 0.04 0.02 -0.04 1.22 1.45 2k7nA20 LEU 116 H 0.09 0.55 -0.05 -0.55 8.37 8.41 2k7nA20 LEU 116 HA 0.03 -0.02 0.52 -0.75 4.35 4.13 2k7nA20 LEU 116 HB2 0.08 -0.02 -0.30 -0.04 1.64 1.36 2k7nA20 LEU 116 HB3 0.05 0.03 0.00 -0.04 1.64 1.68 2k7nA20 LEU 116 HG 0.07 -0.02 -0.23 -0.04 1.64 1.42 2k7nA20 LEU 116 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 2k7nA20 LEU 116 HD23 0.00 0.00 -0.17 -0.04 0.89 0.69 2k7nA20 ALA 117 H -0.01 0.26 -0.15 -0.55 8.40 7.95 2k7nA20 ALA 117 HA 0.02 0.04 0.45 -0.75 4.34 4.10 2k7nA20 ALA 117 HB3 -0.03 0.06 -0.06 -0.04 1.41 1.34 2k7nA20 PRO 118 HA -0.05 -0.00 0.48 -0.51 4.44 4.36 2k7nA20 PRO 118 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.26 2k7nA20 PRO 118 HB3 0.18 -0.03 -0.23 -0.04 2.02 1.90 2k7nA20 PRO 118 HG2 0.06 0.11 -0.05 -0.04 2.03 2.11 2k7nA20 PRO 118 HG3 -0.08 -0.08 -0.20 -0.04 2.03 1.63 2k7nA20 PRO 118 HD2 -0.01 0.20 0.14 -0.04 3.68 3.98 2k7nA20 PRO 118 HD3 0.06 0.01 0.03 -0.04 3.65 3.72 2k7nA20 THR 119 H -0.19 0.14 0.24 -0.55 8.28 7.92 2k7nA20 THR 119 HA -1.27 0.19 0.83 -0.75 4.39 3.39 2k7nA20 THR 119 HB -0.40 -0.14 0.01 -0.04 4.32 3.75 2k7nA20 THR 119 HG23 -0.18 0.07 -0.08 -0.04 1.22 0.99 2k7nA20 GLN 120 H -1.50 0.32 0.10 -0.55 8.47 6.84 2k7nA20 GLN 120 HA -0.72 0.18 0.88 -0.75 4.36 3.95 2k7nA20 GLN 120 HB2 -0.80 0.04 0.19 -0.04 2.15 1.54 2k7nA20 GLN 120 HB3 -2.66 0.04 -0.06 -0.04 2.02 -0.71 2k7nA20 GLN 120 HG2 -0.43 0.00 -0.08 -0.04 2.40 1.85 2k7nA20 GLN 120 HG3 -0.47 0.04 0.01 -0.04 2.39 1.93 2k7nA20 GLN 120 HE21 -0.49 0.14 0.01 -0.04 6.97 6.58 2k7nA20 GLN 120 HE22 -0.48 -0.02 -0.05 -0.04 7.69 7.10 2k7nA20 TRP 121 H -0.77 0.04 -0.22 -0.55 7.97 6.47 2k7nA20 TRP 121 HA -0.07 0.28 0.83 -0.75 4.62 4.90 2k7nA20 TRP 121 HB2 -0.02 0.05 0.11 -0.04 3.23 3.33 2k7nA20 TRP 121 HB3 -0.07 0.09 -0.05 -0.04 3.23 3.16 2k7nA20 TRP 121 HD1 0.01 0.03 -0.40 -0.04 7.22 6.82 2k7nA20 TRP 121 HE1 -0.11 0.03 -0.09 -0.04 10.20 9.99 2k7nA20 TRP 121 HE3 -0.07 0.04 -0.06 -0.04 7.59 7.45 2k7nA20 TRP 121 HZ2 -1.05 0.03 -0.05 -0.04 7.44 6.33 2k7nA20 TRP 121 HZ3 -0.06 0.04 -0.02 -0.04 7.13 7.05 2k7nA20 TRP 121 HH2 -0.15 0.07 -0.02 -0.04 7.19 7.04 2k7nA20 LEU 122 H -0.02 0.10 -0.08 -0.55 8.37 7.83 2k7nA20 LEU 122 HA 0.20 0.27 0.81 -0.75 4.35 4.88 2k7nA20 LEU 122 HB2 0.19 0.06 -0.01 -0.04 1.64 1.84 2k7nA20 LEU 122 HB3 0.33 0.02 0.11 -0.04 1.64 2.06 2k7nA20 LEU 122 HG 0.73 -0.13 -0.22 -0.04 1.64 1.98 2k7nA20 LEU 122 HD13 0.37 0.02 -0.10 -0.04 0.93 1.18 2k7nA20 LEU 122 HD23 0.34 0.06 -0.13 -0.04 0.89 1.13 2k7nA20 ASP 123 H 0.05 0.09 -0.25 -0.55 8.40 7.74 2k7nA20 ASP 123 HA 0.05 0.11 0.29 -0.75 4.63 4.32 2k7nA20 ASP 123 HB2 0.03 0.02 -0.05 -0.04 2.71 2.66 2k7nA20 ASP 123 HB3 0.03 0.10 0.03 -0.04 2.70 2.83 2k7nA20 GLY 124 H 0.05 0.04 -0.60 -0.55 8.43 7.37 2k7nA20 GLY 124 HA2 0.02 0.23 0.74 -0.51 4.01 4.50 2k7nA20 GLY 124 HA3 0.02 0.03 0.21 -0.51 4.01 3.76 2k7nA20 LYS 125 H 0.03 0.40 -0.28 -0.55 8.42 8.01 2k7nA20 LYS 125 HA -0.14 0.23 0.89 -0.75 4.32 4.55 2k7nA20 LYS 125 HB2 -0.03 -0.03 0.09 -0.04 1.87 1.86 2k7nA20 LYS 125 HB3 -0.26 0.03 0.02 -0.04 1.79 1.55 2k7nA20 LYS 125 HG2 0.06 -0.25 -0.11 -0.04 1.46 1.11 2k7nA20 LYS 125 HG3 0.05 0.09 0.05 -0.04 1.46 1.61 2k7nA20 LYS 125 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.57 2k7nA20 LYS 125 HD3 -0.03 0.13 -0.52 -0.04 1.68 1.23 2k7nA20 LYS 125 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 2k7nA20 LYS 125 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.88 2k7nA20 HIS 126 H 0.09 0.41 0.14 -0.55 8.41 8.51 2k7nA20 HIS 126 HA 0.12 0.10 0.81 -0.75 4.63 4.91 2k7nA20 HIS 126 HB2 0.39 -0.09 -0.02 -0.04 3.26 3.50 2k7nA20 HIS 126 HB3 0.38 0.40 0.05 -0.04 3.20 3.98 2k7nA20 HIS 126 HD2 0.05 -0.07 -0.14 -0.04 6.97 6.77 2k7nA20 HIS 126 HE1 0.03 0.45 0.12 -0.04 7.75 8.31 2k7nA20 THR 127 H 0.19 0.15 0.04 -0.55 8.28 8.12 2k7nA20 THR 127 HA 0.10 0.03 0.46 -0.75 4.39 4.22 2k7nA20 THR 127 HB 0.12 -0.01 0.06 -0.04 4.32 4.45 2k7nA20 THR 127 HG23 -0.04 0.04 -0.20 -0.04 1.22 0.98 2k7nA20 ILE 128 H 0.07 0.20 0.18 -0.55 8.25 8.15 2k7nA20 ILE 128 HA 0.01 0.03 1.03 -0.75 4.18 4.49 2k7nA20 ILE 128 HB -0.04 -0.01 0.12 -0.04 1.89 1.92 2k7nA20 ILE 128 HG12 0.01 -0.02 -0.22 -0.04 1.49 1.21 2k7nA20 ILE 128 HG13 0.09 0.23 -0.08 -0.04 1.21 1.41 2k7nA20 ILE 128 HG23 -0.12 -0.01 -0.22 -0.04 0.93 0.54 2k7nA20 ILE 128 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.77 2k7nA20 PHE 129 H -0.09 0.27 0.17 -0.55 8.34 8.13 2k7nA20 PHE 129 HA -0.30 0.06 0.62 -0.75 4.62 4.24 2k7nA20 PHE 129 HB2 0.01 -0.11 0.21 -0.04 3.15 3.22 2k7nA20 PHE 129 HB3 -0.06 0.14 -0.14 -0.04 3.06 2.95 2k7nA20 PHE 129 HD2 0.01 -0.08 -0.19 -0.04 7.28 6.97 2k7nA20 PHE 129 HE2 0.12 0.07 -0.18 -0.04 7.38 7.35 2k7nA20 PHE 129 HZ 0.46 0.04 -0.06 -0.04 7.32 7.72 2k7nA20 GLY 130 H -0.03 0.22 0.21 -0.55 8.43 8.28 2k7nA20 GLY 130 HA2 -0.19 0.28 0.87 -0.51 4.01 4.45 2k7nA20 GLY 130 HA3 -0.30 -0.02 0.30 -0.51 4.01 3.48 2k7nA20 ARG 131 H -0.20 0.81 0.35 -0.55 8.46 8.86 2k7nA20 ARG 131 HA -0.08 0.18 1.03 -0.75 4.34 4.72 2k7nA20 ARG 131 HB2 -0.20 -0.05 0.11 -0.04 1.90 1.73 2k7nA20 ARG 131 HB3 -0.13 0.09 0.07 -0.04 1.80 1.78 2k7nA20 ARG 131 HG2 -0.21 0.02 -0.11 -0.04 1.67 1.33 2k7nA20 ARG 131 HG3 -0.50 -0.06 -0.36 -0.04 1.67 0.70 2k7nA20 ARG 131 HD2 -1.01 -0.02 -0.11 -0.04 3.22 2.04 2k7nA20 ARG 131 HD3 -0.44 0.02 -0.07 -0.04 3.22 2.69 2k7nA20 VAL 132 H -0.10 0.35 0.27 -0.55 8.24 8.20 2k7nA20 VAL 132 HA -0.06 0.22 1.00 -0.75 4.13 4.54 2k7nA20 VAL 132 HB -0.06 0.02 0.08 -0.04 2.12 2.11 2k7nA20 VAL 132 HG13 -0.08 0.02 0.23 -0.04 0.97 1.09 2k7nA20 VAL 132 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.73 2k7nA20 CYS 133 H -0.01 1.05 0.38 -0.55 8.50 9.37 2k7nA20 CYS 133 HA -0.03 0.07 0.98 -0.75 4.58 4.85 2k7nA20 CYS 133 HB2 0.03 0.03 -0.14 -0.04 2.97 2.86 2k7nA20 CYS 133 HB3 0.03 0.01 -0.04 -0.04 2.97 2.93 2k7nA20 GLN 134 H -0.00 0.45 -0.09 -0.55 8.47 8.28 2k7nA20 GLN 134 HA 0.00 -0.10 0.21 -0.75 4.36 3.72 2k7nA20 GLN 134 HB2 0.00 0.00 0.21 -0.04 2.15 2.32 2k7nA20 GLN 134 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 2k7nA20 GLN 134 HG2 0.03 -0.04 -0.34 -0.04 2.40 2.00 2k7nA20 GLN 134 HG3 0.02 0.14 -0.13 -0.04 2.39 2.38 2k7nA20 GLN 134 HE21 -0.02 -0.02 0.05 -0.04 6.97 6.93 2k7nA20 GLN 134 HE22 -0.06 0.03 -0.01 -0.04 7.69 7.60 2k7nA20 GLY 135 H -0.01 -0.04 -0.55 -0.55 8.43 7.29 2k7nA20 GLY 135 HA2 0.00 0.14 0.57 -0.51 4.01 4.21 2k7nA20 GLY 135 HA3 0.01 0.09 0.54 -0.51 4.01 4.14 2k7nA20 ILE 136 H -0.01 0.07 0.06 -0.55 8.25 7.82 2k7nA20 ILE 136 HA -0.02 0.18 0.45 -0.75 4.18 4.03 2k7nA20 ILE 136 HB -0.05 -0.05 -0.31 -0.04 1.89 1.45 2k7nA20 ILE 136 HG12 -0.04 0.10 -0.12 -0.04 1.49 1.39 2k7nA20 ILE 136 HG13 -0.02 -0.01 -0.20 -0.04 1.21 0.94 2k7nA20 ILE 136 HG23 -0.02 0.09 -0.02 -0.04 0.93 0.93 2k7nA20 ILE 136 HD13 -0.04 -0.00 -0.05 -0.04 0.88 0.75 2k7nA20 GLY 137 H -0.01 0.05 -0.02 -0.55 8.43 7.91 2k7nA20 GLY 137 HA2 -0.00 0.12 0.33 -0.51 4.01 3.95 2k7nA20 GLY 137 HA3 -0.00 0.13 0.27 -0.51 4.01 3.90 2k7nA20 MET 138 H -0.00 0.06 -0.48 -0.55 8.47 7.50 2k7nA20 MET 138 HA 0.00 0.16 0.37 -0.75 4.52 4.30 2k7nA20 MET 138 HB2 0.01 0.09 -0.04 -0.04 2.15 2.17 2k7nA20 MET 138 HB3 0.02 0.01 -0.14 -0.04 2.03 1.87 2k7nA20 MET 138 HG2 0.01 -0.08 0.00 -0.04 2.63 2.52 2k7nA20 MET 138 HG3 0.02 -0.08 0.02 -0.04 2.56 2.47 2k7nA20 MET 138 HE3 0.02 0.01 -0.21 -0.04 2.10 1.87 2k7nA20 VAL 139 H -0.01 0.26 -0.17 -0.55 8.24 7.77 2k7nA20 VAL 139 HA -0.08 0.05 0.28 -0.75 4.13 3.63 2k7nA20 VAL 139 HB -0.03 0.07 0.08 -0.04 2.12 2.20 2k7nA20 VAL 139 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 2k7nA20 VAL 139 HG23 -0.02 0.05 0.03 -0.04 0.95 0.97 2k7nA20 ASN 140 H -0.02 0.30 -0.69 -0.55 8.53 7.58 2k7nA20 ASN 140 HA -0.01 0.04 0.34 -0.75 4.76 4.38 2k7nA20 ASN 140 HB2 -0.00 -0.09 0.02 -0.04 2.88 2.77 2k7nA20 ASN 140 HB3 -0.00 0.13 0.15 -0.04 2.79 3.03 2k7nA20 ASN 140 HD21 -0.00 0.12 0.04 -0.04 7.03 7.15 2k7nA20 ASN 140 HD22 0.00 0.01 -0.08 -0.04 7.74 7.62 2k7nA20 ARG 141 H -0.01 0.47 -0.01 -0.55 8.46 8.36 2k7nA20 ARG 141 HA -0.00 0.07 0.35 -0.75 4.34 4.00 2k7nA20 ARG 141 HB2 0.00 0.00 0.07 -0.04 1.90 1.94 2k7nA20 ARG 141 HB3 0.00 -0.01 0.10 -0.04 1.80 1.85 2k7nA20 ARG 141 HG2 0.00 -0.05 -0.00 -0.04 1.67 1.58 2k7nA20 ARG 141 HG3 -0.01 0.14 0.24 -0.04 1.67 2.00 2k7nA20 ARG 141 HD2 0.01 -0.08 -0.11 -0.04 3.22 2.99 2k7nA20 ARG 141 HD3 -0.00 0.04 -0.60 -0.04 3.22 2.62 2k7nA20 VAL 142 H -0.03 0.35 -0.55 -0.55 8.24 7.46 2k7nA20 VAL 142 HA -0.02 0.11 0.65 -0.75 4.13 4.11 2k7nA20 VAL 142 HB -0.11 0.01 -0.01 -0.04 2.12 1.97 2k7nA20 VAL 142 HG13 -0.20 -0.01 -0.19 -0.04 0.97 0.53 2k7nA20 VAL 142 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.77 2k7nA20 GLY 143 H -0.04 0.48 -0.14 -0.55 8.43 8.18 2k7nA20 GLY 143 HA2 -0.03 0.07 0.39 -0.51 4.01 3.92 2k7nA20 GLY 143 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.77 2k7nA20 MET 144 H -0.01 0.21 -0.49 -0.55 8.47 7.63 2k7nA20 MET 144 HA 0.02 0.09 0.71 -0.75 4.52 4.58 2k7nA20 MET 144 HB2 0.01 0.02 -0.01 -0.04 2.15 2.13 2k7nA20 MET 144 HB3 0.01 -0.03 0.09 -0.04 2.03 2.05 2k7nA20 MET 144 HG2 0.02 -0.06 -0.06 -0.04 2.63 2.49 2k7nA20 MET 144 HG3 0.01 0.29 0.04 -0.04 2.56 2.86 2k7nA20 MET 144 HE3 0.00 -0.01 -0.15 -0.04 2.10 1.90 2k7nA20 VAL 145 H -0.00 0.18 -0.60 -0.55 8.24 7.27 2k7nA20 VAL 145 HA 0.01 -0.04 0.30 -0.75 4.13 3.64 2k7nA20 VAL 145 HB 0.01 -0.12 -0.08 -0.04 2.12 1.89 2k7nA20 VAL 145 HG13 0.00 -0.03 0.12 -0.04 0.97 1.02 2k7nA20 VAL 145 HG23 0.01 0.06 -0.05 -0.04 0.95 0.92 2k7nA20 GLU 146 H 0.01 0.06 0.17 -0.55 8.60 8.29 2k7nA20 GLU 146 HA 0.01 0.28 1.00 -0.75 4.29 4.82 2k7nA20 GLU 146 HB2 0.01 -0.06 0.01 -0.04 2.09 2.01 2k7nA20 GLU 146 HB3 0.01 0.07 0.07 -0.04 1.99 2.10 2k7nA20 GLU 146 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 2k7nA20 GLU 146 HG3 0.01 -0.01 0.16 -0.04 2.34 2.46 2k7nA20 THR 147 H 0.01 0.19 0.18 -0.55 8.28 8.11 2k7nA20 THR 147 HA 0.01 0.12 0.90 -0.75 4.39 4.66 2k7nA20 THR 147 HB 0.01 -0.10 -0.10 -0.04 4.32 4.08 2k7nA20 THR 147 HG23 0.01 -0.05 -0.40 -0.04 1.22 0.74 2k7nA20 ASN 148 H 0.01 0.64 0.14 -0.55 8.53 8.78 2k7nA20 ASN 148 HA 0.01 0.14 0.61 -0.75 4.76 4.77 2k7nA20 ASN 148 HB2 0.02 0.01 0.08 -0.04 2.88 2.95 2k7nA20 ASN 148 HB3 0.02 -0.03 -0.05 -0.04 2.79 2.68 2k7nA20 ASN 148 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.95 2k7nA20 ASN 148 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 2k7nA20 SER 149 H 0.01 0.02 -0.20 -0.55 8.46 7.74 2k7nA20 SER 149 HA 0.01 0.17 0.50 -0.75 4.49 4.41 2k7nA20 SER 149 HB2 0.01 -0.10 0.11 -0.04 3.95 3.92 2k7nA20 SER 149 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 2k7nA20 GLN 150 H 0.01 0.24 0.10 -0.55 8.47 8.27 2k7nA20 GLN 150 HA 0.01 0.03 0.45 -0.75 4.36 4.09 2k7nA20 GLN 150 HB2 0.00 0.00 0.04 -0.04 2.15 2.16 2k7nA20 GLN 150 HB3 0.01 0.23 0.03 -0.04 2.02 2.24 2k7nA20 GLN 150 HG2 0.00 0.05 -0.14 -0.04 2.40 2.27 2k7nA20 GLN 150 HG3 0.01 -0.07 0.03 -0.04 2.39 2.32 2k7nA20 GLN 150 HE21 0.00 -0.02 -0.10 -0.04 6.97 6.81 2k7nA20 GLN 150 HE22 0.00 0.01 -0.08 -0.04 7.69 7.59 2k7nA20 ASP 151 H 0.01 0.18 0.09 -0.55 8.40 8.13 2k7nA20 ASP 151 HA 0.00 0.04 0.30 -0.75 4.63 4.22 2k7nA20 ASP 151 HB2 0.00 -0.04 -0.12 -0.04 2.71 2.51 2k7nA20 ASP 151 HB3 0.00 0.20 0.04 -0.04 2.70 2.91 2k7nA20 ARG 152 H 0.01 -0.08 -0.62 -0.55 8.46 7.21 2k7nA20 ARG 152 HA 0.01 0.25 0.80 -0.75 4.34 4.65 2k7nA20 ARG 152 HB2 0.01 0.07 0.01 -0.04 1.90 1.95 2k7nA20 ARG 152 HB3 0.01 0.12 -0.10 -0.04 1.80 1.79 2k7nA20 ARG 152 HG2 0.01 0.06 -0.08 -0.04 1.67 1.62 2k7nA20 ARG 152 HG3 0.01 -0.17 0.04 -0.04 1.67 1.50 2k7nA20 ARG 152 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.12 2k7nA20 ARG 152 HD3 0.01 0.05 -0.03 -0.04 3.22 3.21 2k7nA20 PRO 153 HA 0.01 0.32 0.52 -0.51 4.44 4.78 2k7nA20 PRO 153 HB2 0.01 0.11 -0.06 -0.04 2.28 2.31 2k7nA20 PRO 153 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 2k7nA20 PRO 153 HG2 0.01 0.01 -0.03 -0.04 2.03 1.98 2k7nA20 PRO 153 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 2k7nA20 PRO 153 HD2 0.01 0.10 0.15 -0.04 3.68 3.90 2k7nA20 PRO 153 HD3 0.01 0.18 0.16 -0.04 3.65 3.96 2k7nA20 VAL 154 H 0.02 0.42 -0.12 -0.55 8.24 8.01 2k7nA20 VAL 154 HA 0.02 0.09 0.84 -0.75 4.13 4.34 2k7nA20 VAL 154 HB 0.02 0.06 -0.11 -0.04 2.12 2.05 2k7nA20 VAL 154 HG13 0.03 -0.00 -0.15 -0.04 0.97 0.81 2k7nA20 VAL 154 HG23 0.02 -0.03 -0.40 -0.04 0.95 0.50 2k7nA20 ASP 155 H 0.03 0.10 0.10 -0.55 8.40 8.09 2k7nA20 ASP 155 HA 0.06 0.18 0.44 -0.75 4.63 4.54 2k7nA20 ASP 155 HB2 0.06 0.05 0.14 -0.04 2.71 2.92 2k7nA20 ASP 155 HB3 0.04 0.06 -0.20 -0.04 2.70 2.56 2k7nA20 ASP 156 H 0.05 -0.02 0.09 -0.55 8.40 7.97 2k7nA20 ASP 156 HA 0.04 0.31 0.65 -0.75 4.63 4.88 2k7nA20 ASP 156 HB2 0.03 0.05 0.16 -0.04 2.71 2.90 2k7nA20 ASP 156 HB3 0.03 0.03 -0.01 -0.04 2.70 2.71 2k7nA20 VAL 157 H 0.12 0.14 -0.38 -0.55 8.24 7.57 2k7nA20 VAL 157 HA 0.13 0.03 0.61 -0.75 4.13 4.14 2k7nA20 VAL 157 HB 0.31 0.03 0.04 -0.04 2.12 2.46 2k7nA20 VAL 157 HG13 0.23 -0.01 -0.11 -0.04 0.97 1.05 2k7nA20 VAL 157 HG23 0.06 0.01 -0.08 -0.04 0.95 0.90 2k7nA20 LYS 158 H 0.10 0.09 0.28 -0.55 8.42 8.34 2k7nA20 LYS 158 HA -0.09 0.01 1.03 -0.75 4.32 4.51 2k7nA20 LYS 158 HB2 0.00 -0.03 -0.13 -0.04 1.87 1.67 2k7nA20 LYS 158 HB3 -0.04 0.23 0.02 -0.04 1.79 1.96 2k7nA20 LYS 158 HG2 -0.00 0.01 -0.24 -0.04 1.46 1.19 2k7nA20 LYS 158 HG3 0.04 0.15 -0.34 -0.04 1.46 1.28 2k7nA20 LYS 158 HD2 0.01 -0.06 -0.04 -0.04 1.69 1.57 2k7nA20 LYS 158 HD3 -0.00 0.05 -0.09 -0.04 1.68 1.60 2k7nA20 LYS 158 HE2 0.03 0.17 0.10 -0.04 2.99 3.24 2k7nA20 LYS 158 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 2k7nA20 ILE 159 H -0.15 0.81 0.24 -0.55 8.25 8.60 2k7nA20 ILE 159 HA -0.03 -0.00 0.78 -0.75 4.18 4.17 2k7nA20 ILE 159 HB -0.09 0.15 0.15 -0.04 1.89 2.05 2k7nA20 ILE 159 HG12 -0.11 -0.04 -0.14 -0.04 1.49 1.16 2k7nA20 ILE 159 HG13 -0.13 -0.05 -0.21 -0.04 1.21 0.78 2k7nA20 ILE 159 HG23 -0.11 -0.01 -0.31 -0.04 0.93 0.46 2k7nA20 ILE 159 HD13 -0.61 -0.06 -0.31 -0.04 0.88 -0.14 2k7nA20 ILE 160 H 0.01 0.21 0.22 -0.55 8.25 8.14 2k7nA20 ILE 160 HA 0.00 0.06 0.40 -0.75 4.18 3.89 2k7nA20 ILE 160 HB 0.03 0.01 0.11 -0.04 1.89 2.01 2k7nA20 ILE 160 HG12 0.04 -0.13 -0.11 -0.04 1.49 1.24 2k7nA20 ILE 160 HG13 0.04 0.04 -0.23 -0.04 1.21 1.02 2k7nA20 ILE 160 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 2k7nA20 ILE 160 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 2k7nA20 LYS 161 H 0.01 0.39 0.22 -0.55 8.42 8.48 2k7nA20 LYS 161 HA -0.10 0.22 0.64 -0.75 4.32 4.32 2k7nA20 LYS 161 HB2 0.12 -0.07 0.03 -0.04 1.87 1.91 2k7nA20 LYS 161 HB3 0.09 0.01 0.02 -0.04 1.79 1.86 2k7nA20 LYS 161 HG2 0.15 -0.05 0.02 -0.04 1.46 1.54 2k7nA20 LYS 161 HG3 -0.00 0.10 0.17 -0.04 1.46 1.69 2k7nA20 LYS 161 HD2 0.03 -0.15 -0.93 -0.04 1.69 0.59 2k7nA20 LYS 161 HD3 0.07 -0.08 -0.11 -0.04 1.68 1.52 2k7nA20 LYS 161 HE2 0.03 -0.07 -0.02 -0.04 2.99 2.88 2k7nA20 LYS 161 HE3 0.05 -0.07 0.01 -0.04 2.99 2.93 2k7nA20 ALA 162 H -0.57 0.30 0.15 -0.55 8.40 7.74 2k7nA20 ALA 162 HA -0.39 0.08 0.95 -0.75 4.34 4.22 2k7nA20 ALA 162 HB3 -1.37 -0.00 -0.06 -0.04 1.41 -0.07 2k7nA20 TYR 163 H -0.72 0.66 0.37 -0.55 8.29 8.05 2k7nA20 TYR 163 HA -0.21 0.21 0.77 -0.75 4.56 4.58 2k7nA20 TYR 163 HB2 -0.72 -0.09 -0.04 -0.04 3.06 2.17 2k7nA20 TYR 163 HB3 -0.19 0.11 0.07 -0.04 2.98 2.92 2k7nA20 TYR 163 HD2 -0.03 -0.03 -0.11 -0.04 7.15 6.94 2k7nA20 TYR 163 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.77 2k7nA20 PRO 164 HA -0.01 -0.03 0.79 -0.51 4.44 4.67 2k7nA20 PRO 164 HB2 0.08 0.00 0.01 -0.04 2.28 2.33 2k7nA20 PRO 164 HB3 0.06 0.13 0.10 -0.04 2.02 2.27 2k7nA20 PRO 164 HG2 0.07 0.06 0.06 -0.04 2.03 2.18 2k7nA20 PRO 164 HG3 0.05 0.03 -0.02 -0.04 2.03 2.05 2k7nA20 PRO 164 HD2 0.11 0.10 0.25 -0.04 3.68 4.09 2k7nA20 PRO 164 HD3 0.07 0.20 0.23 -0.04 3.65 4.10 2k7nA20 SER 165 H 0.12 0.64 0.52 -0.55 8.46 9.21 2k7nA20 SER 165 HA 0.21 0.10 0.93 -0.75 4.49 4.98 2k7nA20 SER 165 HB2 0.46 -0.05 -0.04 -0.04 3.95 4.27 2k7nA20 SER 165 HB3 0.20 0.06 -0.04 -0.04 3.93 4.11 2k7nA20 GLY 166 H 0.11 0.12 0.17 -0.55 8.43 8.28 2k7nA20 GLY 166 HA2 0.11 0.08 0.39 -0.51 4.01 4.08 2k7nA20 GLY 166 HA3 0.07 0.00 0.34 -0.51 4.01 3.91 2k7nA20 GLY 167 H 0.07 0.04 -0.04 -0.55 8.43 7.96 2k7nA20 GLY 167 HA2 0.05 0.25 0.92 -0.51 4.01 4.72 2k7nA20 GLY 167 HA3 0.04 -0.00 0.24 -0.51 4.01 3.78 2k7nA20 GLY 168 H 0.05 0.28 0.16 -0.55 8.43 8.37 2k7nA20 GLY 168 HA2 0.06 0.04 0.37 -0.51 4.01 3.97 2k7nA20 GLY 168 HA3 0.09 0.06 0.27 -0.51 4.01 3.92 2k7nA20 GLY 169 H 0.06 0.11 0.05 -0.55 8.43 8.09 2k7nA20 GLY 169 HA2 0.07 -0.02 0.37 -0.51 4.01 3.93 2k7nA20 GLY 169 HA3 0.06 0.26 0.93 -0.51 4.01 4.75 2k7nA20 SER 170 H 0.06 0.15 0.15 -0.55 8.46 8.28 2k7nA20 SER 170 HA 0.03 0.15 0.62 -0.75 4.49 4.54 2k7nA20 SER 170 HB2 0.03 0.13 0.17 -0.04 3.95 4.25 2k7nA20 SER 170 HB3 0.05 0.03 0.14 -0.04 3.93 4.11 2k7nA20 GLY 171 H 0.03 -0.01 -0.16 -0.55 8.43 7.74 2k7nA20 GLY 171 HA2 0.02 0.02 0.33 -0.51 4.01 3.86 2k7nA20 GLY 171 HA3 0.01 0.13 0.47 -0.51 4.01 4.11 2k7nA20 GLY 172 H 0.01 0.55 0.00 -0.55 8.43 8.45 2k7nA20 GLY 172 HA2 -0.00 0.17 0.67 -0.51 4.01 4.33 2k7nA20 GLY 172 HA3 0.00 -0.04 0.30 -0.51 4.01 3.76 2k7nA20 GLY 173 H 0.00 0.15 0.03 -0.55 8.43 8.07 2k7nA20 GLY 173 HA2 0.01 0.39 0.90 -0.51 4.01 4.80 2k7nA20 GLY 173 HA3 0.00 0.01 0.34 -0.51 4.01 3.84 2k7nA20 SER 174 H 0.01 0.31 -0.14 -0.55 8.46 8.09 2k7nA20 SER 174 HA 0.00 0.06 0.71 -0.75 4.49 4.52 2k7nA20 SER 174 HB2 0.01 0.07 0.13 -0.04 3.95 4.12 2k7nA20 SER 174 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 2k7nA20 GLY 175 H 0.00 0.09 0.02 -0.55 8.43 7.99 2k7nA20 GLY 175 HA2 0.01 0.06 0.36 -0.51 4.01 3.92 2k7nA20 GLY 175 HA3 0.01 0.16 0.55 -0.51 4.01 4.22 2k7nA20 GLY 176 H 0.01 0.74 -0.03 -0.55 8.43 8.59 2k7nA20 GLY 176 HA2 0.00 0.25 0.93 -0.51 4.01 4.68 2k7nA20 GLY 176 HA3 0.00 0.04 0.41 -0.51 4.01 3.96 2k7nA20 GLY 177 H 0.00 0.13 -0.24 -0.55 8.43 7.78 2k7nA20 GLY 177 HA2 0.00 0.07 0.35 -0.51 4.01 3.92 2k7nA20 GLY 177 HA3 0.00 0.11 0.46 -0.51 4.01 4.07 2k7nA20 SER 178 H 0.00 0.46 0.31 -0.55 8.46 8.69 2k7nA20 SER 178 HA 0.00 0.17 0.66 -0.75 4.49 4.57 2k7nA20 SER 178 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 2k7nA20 SER 178 HB3 0.00 0.00 0.09 -0.04 3.93 3.98 2k7nA20 GLY 179 H 0.00 0.17 -0.58 -0.55 8.43 7.47 2k7nA20 GLY 179 HA2 0.01 0.23 0.87 -0.51 4.01 4.61 2k7nA20 GLY 179 HA3 0.01 0.06 0.28 -0.51 4.01 3.85 2k7nA20 GLY 180 H 0.01 0.31 -0.22 -0.55 8.43 7.98 2k7nA20 GLY 180 HA2 0.01 0.17 0.31 -0.51 4.01 3.99 2k7nA20 GLY 180 HA3 0.01 0.01 -0.29 -0.51 4.01 3.22 2k7nA20 GLY 181 H 0.02 0.06 -0.35 -0.55 8.43 7.61 2k7nA20 GLY 181 HA2 0.03 0.19 0.64 -0.51 4.01 4.36 2k7nA20 GLY 181 HA3 0.03 0.00 0.34 -0.51 4.01 3.87 2k7nA20 SER 182 H 0.02 0.51 -0.21 -0.55 8.46 8.23 2k7nA20 SER 182 HA 0.01 0.09 0.81 -0.75 4.49 4.65 2k7nA20 SER 182 HB2 0.01 -0.01 0.00 -0.04 3.95 3.91 2k7nA20 SER 182 HB3 0.01 0.08 0.12 -0.04 3.93 4.10 2k7nA20 GLY 183 H 0.01 0.09 0.16 -0.55 8.43 8.14 2k7nA20 GLY 183 HA2 0.01 -0.04 0.38 -0.51 4.01 3.85 2k7nA20 GLY 183 HA3 0.02 0.24 0.87 -0.51 4.01 4.62 2k7nA20 ASP 184 H 0.01 0.10 0.20 -0.55 8.40 8.15 2k7nA20 ASP 184 HA -0.00 0.32 0.82 -0.75 4.63 5.02 2k7nA20 ASP 184 HB2 -0.00 0.05 -0.07 -0.04 2.71 2.64 2k7nA20 ASP 184 HB3 -0.01 -0.44 0.12 -0.04 2.70 2.33 2k7nA20 GLY 185 H -0.03 0.09 0.16 -0.55 8.43 8.11 2k7nA20 GLY 185 HA2 -0.06 -0.16 0.45 -0.51 4.01 3.73 2k7nA20 GLY 185 HA3 -0.06 0.28 0.62 -0.51 4.01 4.34 2k7nA20 GLY 186 H -0.14 0.76 0.26 -0.55 8.43 8.75 2k7nA20 GLY 186 HA2 -0.12 -0.02 0.64 -0.51 4.01 4.00 2k7nA20 GLY 186 HA3 -0.15 0.01 0.57 -0.51 4.01 3.92 2k7nA20 ALA 187 H -0.19 0.32 0.28 -0.55 8.40 8.27 2k7nA20 ALA 187 HA -0.39 0.16 0.42 -0.75 4.34 3.78 2k7nA20 ALA 187 HB3 -0.16 -0.03 -0.06 -0.04 1.41 1.12 2k7nA20 PHE 188 H -0.03 0.19 -0.05 -0.55 8.34 7.90 2k7nA20 PHE 188 HA -0.03 0.25 0.92 -0.75 4.62 5.01 2k7nA20 PHE 188 HB2 -0.04 0.02 0.15 -0.04 3.15 3.24 2k7nA20 PHE 188 HB3 -0.04 -0.06 0.06 -0.04 3.06 2.98 2k7nA20 PHE 188 HD2 -0.04 -0.03 -0.06 -0.04 7.28 7.11 2k7nA20 PHE 188 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.24 2k7nA20 PHE 188 HZ -0.01 0.01 -0.08 -0.04 7.32 7.20 2k7nA20 PRO 189 HA 0.00 0.15 0.33 -0.51 4.44 4.41 2k7nA20 PRO 189 HB2 -0.00 -0.02 0.00 -0.04 2.28 2.21 2k7nA20 PRO 189 HB3 -0.03 0.18 0.13 -0.04 2.02 2.26 2k7nA20 PRO 189 HG2 0.07 0.13 0.11 -0.04 2.03 2.31 2k7nA20 PRO 189 HG3 -0.03 -0.04 -0.06 -0.04 2.03 1.86 2k7nA20 PRO 189 HD2 0.18 0.07 0.19 -0.04 3.68 4.08 2k7nA20 PRO 189 HD3 -0.02 0.50 0.06 -0.04 3.65 4.15 2k7nA20 GLU 190 H 0.17 0.08 -0.36 -0.55 8.60 7.94 2k7nA20 GLU 190 HA 0.03 0.12 0.37 -0.75 4.29 4.06 2k7nA20 GLU 190 HB2 0.06 0.08 -0.02 -0.04 2.09 2.17 2k7nA20 GLU 190 HB3 0.49 -0.04 0.03 -0.04 1.99 2.42 2k7nA20 GLU 190 HG2 0.08 -0.14 0.00 -0.04 2.34 2.24 2k7nA20 GLU 190 HG3 -0.00 0.07 -0.07 -0.04 2.34 2.29 2k7nA20 ILE 191 H 0.03 0.12 -0.20 -0.55 8.25 7.65 2k7nA20 ILE 191 HA -0.13 0.11 0.21 -0.75 4.18 3.62 2k7nA20 ILE 191 HB -0.05 0.04 0.05 -0.04 1.89 1.89 2k7nA20 ILE 191 HG12 0.07 0.20 0.08 -0.04 1.49 1.80 2k7nA20 ILE 191 HG13 0.01 -0.15 -0.18 -0.04 1.21 0.86 2k7nA20 ILE 191 HG23 -0.09 -0.02 -0.01 -0.04 0.93 0.77 2k7nA20 ILE 191 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 2k7nA20 HIS 192 H 0.05 0.07 -0.56 -0.55 8.41 7.43 2k7nA20 HIS 192 HA -0.11 0.04 0.16 -0.75 4.63 3.96 2k7nA20 HIS 192 HB2 -0.05 0.19 -0.17 -0.04 3.26 3.19 2k7nA20 HIS 192 HB3 -0.08 -0.06 0.17 -0.04 3.20 3.19 2k7nA20 HIS 192 HD2 -0.08 0.01 0.02 -0.04 6.97 6.88 2k7nA20 HIS 192 HE1 -0.04 -0.05 0.04 -0.04 7.75 7.66 2k7nA20 VAL 193 H 0.01 0.03 -0.24 -0.55 8.24 7.49 2k7nA20 VAL 193 HA -0.04 0.22 0.85 -0.75 4.13 4.41 2k7nA20 VAL 193 HB -0.01 0.10 -0.19 -0.04 2.12 1.98 2k7nA20 VAL 193 HG13 -0.00 -0.01 -0.27 -0.04 0.97 0.65 2k7nA20 VAL 193 HG23 -0.01 -0.02 0.08 -0.04 0.95 0.96 2k7nA20 ALA 194 H -0.04 0.13 0.13 -0.55 8.40 8.08 2k7nA20 ALA 194 HA -0.13 0.18 0.67 -0.75 4.34 4.31 2k7nA20 ALA 194 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2k7nA20 GLN 195 H -0.23 0.42 0.17 -0.55 8.47 8.28 2k7nA20 GLN 195 HA 0.04 0.09 0.39 -0.75 4.36 4.12 2k7nA20 GLN 195 HB2 0.08 0.03 0.06 -0.04 2.15 2.27 2k7nA20 GLN 195 HB3 0.05 0.13 -0.22 -0.04 2.02 1.93 2k7nA20 GLN 195 HG2 -0.05 -0.06 -0.40 -0.04 2.40 1.85 2k7nA20 GLN 195 HG3 0.23 0.05 -0.11 -0.04 2.39 2.52 2k7nA20 GLN 195 HE21 0.04 0.03 -0.51 -0.04 6.97 6.49 2k7nA20 GLN 195 HE22 0.00 0.40 -0.09 -0.04 7.69 7.97 2k7nA20 TYR 196 H 0.15 0.26 0.12 -0.55 8.29 8.27 2k7nA20 TYR 196 HA -0.02 0.16 1.06 -0.75 4.56 5.00 2k7nA20 TYR 196 HB2 -0.00 0.10 0.07 -0.04 3.06 3.18 2k7nA20 TYR 196 HB3 -0.01 -0.31 0.04 -0.04 2.98 2.66 2k7nA20 TYR 196 HD2 -0.01 -0.14 -0.11 -0.04 7.15 6.86 2k7nA20 TYR 196 HE2 -0.00 0.10 -0.22 -0.04 6.85 6.68 2k7nA20 PRO 197 HA -0.04 0.27 0.33 -0.51 4.44 4.49 2k7nA20 PRO 197 HB2 -0.03 0.01 -0.01 -0.04 2.28 2.22 2k7nA20 PRO 197 HB3 -0.09 -0.01 0.11 -0.04 2.02 1.99 2k7nA20 PRO 197 HG2 0.03 -0.17 0.10 -0.04 2.03 1.94 2k7nA20 PRO 197 HG3 -0.03 0.22 0.04 -0.04 2.03 2.21 2k7nA20 PRO 197 HD2 0.12 -0.04 0.30 -0.04 3.68 4.02 2k7nA20 PRO 197 HD3 -0.08 0.24 0.24 -0.04 3.65 4.02 2k7nA20 LEU 198 H 0.06 -0.04 -0.05 -0.55 8.37 7.79 2k7nA20 LEU 198 HA 0.03 0.28 0.48 -0.75 4.35 4.38 2k7nA20 LEU 198 HB2 0.01 0.07 0.18 -0.04 1.64 1.86 2k7nA20 LEU 198 HB3 0.01 0.13 -0.12 -0.04 1.64 1.62 2k7nA20 LEU 198 HG 0.02 -0.15 -0.05 -0.04 1.64 1.41 2k7nA20 LEU 198 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 2k7nA20 LEU 198 HD23 -0.00 -0.03 -0.21 -0.04 0.89 0.61 2k7nA20 ASP 199 H 0.09 0.13 -0.11 -0.55 8.40 7.96 2k7nA20 ASP 199 HA -0.11 0.06 0.28 -0.75 4.63 4.11 2k7nA20 ASP 199 HB2 -0.02 0.32 0.00 -0.04 2.71 2.97 2k7nA20 ASP 199 HB3 -0.07 0.02 0.03 -0.04 2.70 2.65 2k7nA20 MET 200 H 0.04 -0.01 -0.93 -0.55 8.47 7.02 2k7nA20 MET 200 HA 0.01 0.13 0.24 -0.75 4.52 4.15 2k7nA20 MET 200 HB2 0.03 0.10 0.04 -0.04 2.15 2.28 2k7nA20 MET 200 HB3 0.02 0.05 0.03 -0.04 2.03 2.10 2k7nA20 MET 200 HG2 0.05 -0.28 -0.02 -0.04 2.63 2.34 2k7nA20 MET 200 HG3 0.06 0.13 -0.06 -0.04 2.56 2.65 2k7nA20 MET 200 HE3 0.01 0.04 -0.06 -0.04 2.10 2.05 2k7nA20 GLY 201 H 0.16 -0.12 -0.40 -0.55 8.43 7.52 2k7nA20 GLY 201 HA2 0.08 0.33 0.79 -0.51 4.01 4.69 2k7nA20 GLY 201 HA3 0.21 -0.07 0.33 -0.51 4.01 3.96 2k7nA20 ARG 202 H -0.13 0.46 -0.17 -0.55 8.46 8.06 2k7nA20 ARG 202 HA -0.14 0.25 0.92 -0.75 4.34 4.62 2k7nA20 ARG 202 HB2 -0.47 0.05 0.13 -0.04 1.90 1.57 2k7nA20 ARG 202 HB3 -1.73 -0.09 -0.08 -0.04 1.80 -0.14 2k7nA20 ARG 202 HG2 -0.40 0.02 0.07 -0.04 1.67 1.31 2k7nA20 ARG 202 HG3 -0.28 0.08 -0.18 -0.04 1.67 1.25 2k7nA20 ARG 202 HD2 -0.52 0.06 -0.02 -0.04 3.22 2.70 2k7nA20 ARG 202 HD3 -1.09 -0.13 -0.03 -0.04 3.22 1.93 2k7nA20 LYS 203 H -0.07 0.12 -0.15 -0.55 8.42 7.77 2k7nA20 LYS 203 HA -0.05 0.06 0.26 -0.75 4.32 3.83 2k7nA20 LYS 203 HB2 -0.01 0.07 0.01 -0.04 1.87 1.91 2k7nA20 LYS 203 HB3 -0.01 -0.00 0.03 -0.04 1.79 1.76 2k7nA20 LYS 203 HG2 -0.03 -0.04 -0.04 -0.04 1.46 1.31 2k7nA20 LYS 203 HG3 -0.03 0.10 -0.03 -0.04 1.46 1.46 2k7nA20 LYS 203 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 2k7nA20 LYS 203 HD3 -0.00 -0.08 -0.03 -0.04 1.68 1.53 2k7nA20 LYS 203 HE2 0.01 0.41 0.18 -0.04 2.99 3.55 2k7nA20 LYS 203 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96