============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 3 1.040 -2.856 -1.083 -5.000 -99.200 -91.000 TRP6 3 1.020 -1.527 -1.290 -6.944 -99.200 -91.000 TYR 10 0.840 -7.229 -8.630 -11.599 -99.200 -91.000 HIS 12 0.900 -6.565 -8.631 -18.592 -99.200 -91.000 TYR 19 0.840 4.466 -9.687 -11.790 -99.200 -91.000 TYR 24 0.840 13.416 -4.725 -1.860 -99.200 -91.000 TYR 30 0.840 9.651 -3.687 -11.099 -99.200 -91.000 PHE 37 1.000 1.673 -13.499 -19.622 -99.200 -91.000 TYR 43 0.840 10.282 -13.689 -17.542 -99.200 -91.000 TYR 44 0.840 14.722 -18.701 -20.650 -99.200 -91.000 PHE 47 1.000 15.965 -10.061 -14.624 -99.200 -91.000 TYR 49 0.840 15.370 -20.931 -8.419 -99.200 -91.000 PHE 53 1.000 18.931 -16.006 -10.115 -99.200 -91.000 PHE 69 1.000 3.821 -14.981 -3.180 -99.200 -91.000 TYR 76 0.840 -6.358 -24.160 -8.747 -99.200 -91.000 TRP 82 1.040 7.832 -23.781 -14.633 -99.200 -91.000 TRP6 82 1.020 8.068 -26.120 -14.438 -99.200 -91.000 HIS 83 0.900 7.471 -20.279 -17.195 -99.200 -91.000 PHE 84 1.000 3.381 -14.448 -14.283 -99.200 -91.000 PHE 87 1.000 11.002 -14.231 -13.196 -99.200 -91.000 TYR 89 0.840 3.164 -16.576 -6.584 -99.200 -91.000 HIS 94 0.900 19.816 -22.765 -1.317 -99.200 -91.000 HIS 106 0.900 27.152 -21.963 -23.366 -99.200 -91.000 HIS 107 0.900 26.507 -17.457 -15.933 -99.200 -91.000 HIS 108 0.900 23.063 -10.377 -19.545 -99.200 -91.000 HIS 109 0.900 30.618 -10.398 -19.762 -99.200 -91.000 HIS 110 0.900 25.527 -7.674 -13.859 -99.200 -91.000 HIS 111 0.900 30.782 -9.756 -11.202 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2bA13 MET 1 HA 0.02 -0.02 0.09 -0.75 4.52 3.86 2k2bA13 MET 1 HB2 0.02 -0.01 0.01 -0.04 2.15 2.13 2k2bA13 MET 1 HB3 0.03 -0.03 0.11 -0.04 2.03 2.11 2k2bA13 MET 1 HG2 0.01 -0.01 0.03 -0.04 2.63 2.61 2k2bA13 MET 1 HG3 0.01 0.00 0.04 -0.04 2.56 2.57 2k2bA13 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 2k2bA13 SER 2 H -0.00 0.33 0.09 -0.55 8.46 8.33 2k2bA13 SER 2 HA 0.07 -0.03 0.35 -0.75 4.49 4.13 2k2bA13 SER 2 HB2 -0.03 -0.01 0.18 -0.04 3.95 4.04 2k2bA13 SER 2 HB3 0.01 -0.11 0.10 -0.04 3.93 3.88 2k2bA13 TRP 3 H 0.24 0.22 0.29 -0.55 7.97 8.18 2k2bA13 TRP 3 HA -0.01 0.08 0.44 -0.75 4.62 4.38 2k2bA13 TRP 3 HB2 -0.01 0.07 0.16 -0.04 3.23 3.42 2k2bA13 TRP 3 HB3 -0.01 -0.01 0.14 -0.04 3.23 3.30 2k2bA13 TRP 3 HD1 -0.00 0.03 0.02 -0.04 7.22 7.22 2k2bA13 TRP 3 HE1 0.00 -0.00 -0.03 -0.04 10.20 10.13 2k2bA13 TRP 3 HE3 -0.02 0.02 -0.15 -0.04 7.59 7.41 2k2bA13 TRP 3 HZ2 0.00 -0.02 -0.07 -0.04 7.44 7.32 2k2bA13 TRP 3 HZ3 -0.02 0.15 -0.03 -0.04 7.13 7.19 2k2bA13 TRP 3 HH2 -0.00 -0.12 -0.28 -0.04 7.19 6.74 2k2bA13 MET 4 H 0.25 0.12 -0.14 -0.55 8.47 8.15 2k2bA13 MET 4 HA -0.20 0.01 0.31 -0.75 4.52 3.88 2k2bA13 MET 4 HB2 0.04 0.01 0.00 -0.04 2.15 2.16 2k2bA13 MET 4 HB3 0.19 0.04 -0.07 -0.04 2.03 2.15 2k2bA13 MET 4 HG2 0.00 0.20 0.15 -0.04 2.63 2.95 2k2bA13 MET 4 HG3 0.07 -0.02 0.12 -0.04 2.56 2.68 2k2bA13 MET 4 HE3 0.15 0.02 0.01 -0.04 2.10 2.24 2k2bA13 GLN 5 H -0.07 0.19 -0.24 -0.55 8.47 7.81 2k2bA13 GLN 5 HA -0.11 -0.02 0.47 -0.75 4.36 3.94 2k2bA13 GLN 5 HB2 -0.08 -0.11 -0.33 -0.04 2.15 1.59 2k2bA13 GLN 5 HB3 -0.10 0.24 -0.41 -0.04 2.02 1.71 2k2bA13 GLN 5 HG2 -0.06 0.01 0.03 -0.04 2.40 2.34 2k2bA13 GLN 5 HG3 -0.07 -0.05 -0.16 -0.04 2.39 2.06 2k2bA13 GLN 5 HE21 -0.16 0.24 -0.35 -0.04 6.97 6.65 2k2bA13 GLN 5 HE22 -0.13 0.09 0.17 -0.04 7.69 7.77 2k2bA13 ASN 6 H -0.14 0.44 -0.20 -0.55 8.53 8.08 2k2bA13 ASN 6 HA -0.10 -0.00 0.37 -0.75 4.76 4.28 2k2bA13 ASN 6 HB2 -0.08 0.05 0.04 -0.04 2.88 2.85 2k2bA13 ASN 6 HB3 -0.29 0.16 0.14 -0.04 2.79 2.77 2k2bA13 ASN 6 HD21 -0.02 -0.05 -0.01 -0.04 7.03 6.92 2k2bA13 ASN 6 HD22 -0.03 0.01 -0.00 -0.04 7.74 7.68 2k2bA13 LEU 7 H -0.48 0.40 -0.40 -0.55 8.37 7.34 2k2bA13 LEU 7 HA -0.29 0.10 0.80 -0.75 4.35 4.20 2k2bA13 LEU 7 HB2 -0.76 0.13 0.13 -0.04 1.64 1.10 2k2bA13 LEU 7 HB3 -0.53 -0.08 0.01 -0.04 1.64 0.99 2k2bA13 LEU 7 HG -0.93 -0.09 -0.02 -0.04 1.64 0.56 2k2bA13 LEU 7 HD13 -0.12 -0.00 0.01 -0.04 0.93 0.77 2k2bA13 LEU 7 HD23 -1.22 0.03 -0.13 -0.04 0.89 -0.48 2k2bA13 LYS 8 H -0.32 0.54 0.10 -0.55 8.42 8.18 2k2bA13 LYS 8 HA -0.35 0.16 0.39 -0.75 4.32 3.76 2k2bA13 LYS 8 HB2 -0.19 0.11 0.12 -0.04 1.87 1.87 2k2bA13 LYS 8 HB3 -0.09 -0.06 0.09 -0.04 1.79 1.69 2k2bA13 LYS 8 HG2 -0.01 0.02 0.11 -0.04 1.46 1.54 2k2bA13 LYS 8 HG3 -0.18 -0.04 0.04 -0.04 1.46 1.25 2k2bA13 LYS 8 HD2 -0.02 0.04 -0.06 -0.04 1.69 1.60 2k2bA13 LYS 8 HD3 0.13 -0.19 0.02 -0.04 1.68 1.60 2k2bA13 LYS 8 HE2 0.40 -0.03 -0.05 -0.04 2.99 3.26 2k2bA13 LYS 8 HE3 0.32 0.02 -0.04 -0.04 2.99 3.26 2k2bA13 ASN 9 H -0.17 0.27 -0.80 -0.55 8.53 7.28 2k2bA13 ASN 9 HA -0.02 -0.09 0.51 -0.75 4.76 4.42 2k2bA13 ASN 9 HB2 0.05 0.09 -0.06 -0.04 2.88 2.92 2k2bA13 ASN 9 HB3 0.03 -0.10 -0.02 -0.04 2.79 2.66 2k2bA13 ASN 9 HD21 -0.04 -0.10 -0.00 -0.04 7.03 6.85 2k2bA13 ASN 9 HD22 -0.01 0.08 0.06 -0.04 7.74 7.82 2k2bA13 TYR 10 H -0.30 0.47 -0.21 -0.55 8.29 7.70 2k2bA13 TYR 10 HA -0.02 0.15 0.64 -0.75 4.56 4.56 2k2bA13 TYR 10 HB2 -0.01 -0.06 -0.02 -0.04 3.06 2.94 2k2bA13 TYR 10 HB3 -0.03 0.02 -0.09 -0.04 2.98 2.84 2k2bA13 TYR 10 HD2 -0.02 -0.05 -0.20 -0.04 7.15 6.84 2k2bA13 TYR 10 HE2 -0.09 -0.05 0.01 -0.04 6.85 6.68 2k2bA13 GLN 11 H 0.10 0.19 0.03 -0.55 8.47 8.24 2k2bA13 GLN 11 HA -0.03 0.13 0.94 -0.75 4.36 4.64 2k2bA13 GLN 11 HB2 -0.02 0.06 -0.08 -0.04 2.15 2.07 2k2bA13 GLN 11 HB3 -0.02 -0.03 0.11 -0.04 2.02 2.03 2k2bA13 GLN 11 HG2 -0.11 -0.05 -0.04 -0.04 2.40 2.16 2k2bA13 GLN 11 HG3 0.17 0.16 -0.14 -0.04 2.39 2.54 2k2bA13 GLN 11 HE21 0.10 -0.01 0.05 -0.04 6.97 7.07 2k2bA13 GLN 11 HE22 -0.07 -0.06 0.06 -0.04 7.69 7.57 2k2bA13 HIS 12 H 0.18 0.11 -0.01 -0.55 8.41 8.14 2k2bA13 HIS 12 HA 0.06 0.16 0.52 -0.75 4.63 4.62 2k2bA13 HIS 12 HB2 0.24 0.06 -0.01 -0.04 3.26 3.50 2k2bA13 HIS 12 HB3 0.08 -0.03 -0.08 -0.04 3.20 3.13 2k2bA13 HIS 12 HD2 0.01 0.05 0.00 -0.04 6.97 6.99 2k2bA13 HIS 12 HE1 -0.02 0.03 0.02 -0.04 7.75 7.74 2k2bA13 LEU 13 H -1.07 0.11 0.10 -0.55 8.37 6.97 2k2bA13 LEU 13 HA -0.53 0.07 0.38 -0.75 4.35 3.52 2k2bA13 LEU 13 HB2 -0.29 -0.04 0.08 -0.04 1.64 1.35 2k2bA13 LEU 13 HB3 -0.31 0.08 0.04 -0.04 1.64 1.40 2k2bA13 LEU 13 HG -0.78 -0.07 0.13 -0.04 1.64 0.87 2k2bA13 LEU 13 HD13 -0.16 0.01 0.03 -0.04 0.93 0.77 2k2bA13 LEU 13 HD23 -0.26 0.01 0.05 -0.04 0.89 0.65 2k2bA13 ARG 14 H -0.00 -0.01 -0.41 -0.55 8.46 7.49 2k2bA13 ARG 14 HA 0.10 0.08 0.32 -0.75 4.34 4.08 2k2bA13 ARG 14 HB2 0.08 0.01 0.04 -0.04 1.90 1.98 2k2bA13 ARG 14 HB3 -0.04 0.29 0.14 -0.04 1.80 2.14 2k2bA13 ARG 14 HG2 -0.07 -0.09 -0.29 -0.04 1.67 1.19 2k2bA13 ARG 14 HG3 0.04 -0.11 0.07 -0.04 1.67 1.63 2k2bA13 ARG 14 HD2 -0.00 0.20 -0.01 -0.04 3.22 3.37 2k2bA13 ARG 14 HD3 0.00 -0.08 -0.02 -0.04 3.22 3.07 2k2bA13 ASP 15 H 0.18 0.24 -0.00 -0.55 8.40 8.27 2k2bA13 ASP 15 HA 0.11 0.23 0.93 -0.75 4.63 5.15 2k2bA13 ASP 15 HB2 0.02 0.03 0.19 -0.04 2.71 2.91 2k2bA13 ASP 15 HB3 0.01 -0.07 0.07 -0.04 2.70 2.67 2k2bA13 PRO 16 HA 0.15 0.12 0.31 -0.51 4.44 4.51 2k2bA13 PRO 16 HB2 0.10 0.06 0.00 -0.04 2.28 2.39 2k2bA13 PRO 16 HB3 0.10 0.11 0.02 -0.04 2.02 2.21 2k2bA13 PRO 16 HG2 0.10 -0.14 0.16 -0.04 2.03 2.11 2k2bA13 PRO 16 HG3 0.08 0.14 0.07 -0.04 2.03 2.27 2k2bA13 PRO 16 HD2 0.10 0.08 0.25 -0.04 3.68 4.06 2k2bA13 PRO 16 HD3 0.10 0.38 -0.01 -0.04 3.65 4.08 2k2bA13 SER 17 H 0.13 0.19 0.05 -0.55 8.46 8.28 2k2bA13 SER 17 HA 0.11 0.10 0.31 -0.75 4.49 4.26 2k2bA13 SER 17 HB2 0.24 -0.01 0.04 -0.04 3.95 4.18 2k2bA13 SER 17 HB3 0.17 0.06 0.02 -0.04 3.93 4.14 2k2bA13 GLU 18 H 0.16 0.01 -0.44 -0.55 8.60 7.79 2k2bA13 GLU 18 HA 0.18 0.10 0.36 -0.75 4.29 4.18 2k2bA13 GLU 18 HB2 -0.03 -0.02 0.03 -0.04 2.09 2.03 2k2bA13 GLU 18 HB3 -0.21 0.11 -0.02 -0.04 1.99 1.83 2k2bA13 GLU 18 HG2 -0.21 0.07 -0.02 -0.04 2.34 2.14 2k2bA13 GLU 18 HG3 -0.44 0.05 -0.01 -0.04 2.34 1.90 2k2bA13 TYR 19 H 0.17 0.40 -0.07 -0.55 8.29 8.24 2k2bA13 TYR 19 HA 0.05 0.03 0.42 -0.75 4.56 4.31 2k2bA13 TYR 19 HB2 0.09 0.25 0.23 -0.04 3.06 3.59 2k2bA13 TYR 19 HB3 0.10 0.03 0.03 -0.04 2.98 3.09 2k2bA13 TYR 19 HD2 0.09 -0.03 0.08 -0.04 7.15 7.24 2k2bA13 TYR 19 HE2 -0.18 0.01 -0.00 -0.04 6.85 6.63 2k2bA13 MET 20 H 0.11 0.54 -0.20 -0.55 8.47 8.38 2k2bA13 MET 20 HA -1.04 -0.02 0.33 -0.75 4.52 3.03 2k2bA13 MET 20 HB2 0.03 0.01 0.02 -0.04 2.15 2.16 2k2bA13 MET 20 HB3 -0.01 0.04 0.07 -0.04 2.03 2.09 2k2bA13 MET 20 HG2 -0.18 0.06 -0.23 -0.04 2.63 2.24 2k2bA13 MET 20 HG3 -0.04 -0.04 -0.02 -0.04 2.56 2.41 2k2bA13 MET 20 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.03 2k2bA13 SER 21 H 0.08 0.37 -0.34 -0.55 8.46 8.03 2k2bA13 SER 21 HA -0.03 0.06 0.46 -0.75 4.49 4.23 2k2bA13 SER 21 HB2 0.49 0.08 0.11 -0.04 3.95 4.59 2k2bA13 SER 21 HB3 0.16 -0.10 0.07 -0.04 3.93 4.03 2k2bA13 GLN 22 H 0.11 0.23 -0.34 -0.55 8.47 7.92 2k2bA13 GLN 22 HA 0.13 -0.01 0.52 -0.75 4.36 4.25 2k2bA13 GLN 22 HB2 0.11 -0.01 0.05 -0.04 2.15 2.26 2k2bA13 GLN 22 HB3 0.29 0.03 0.26 -0.04 2.02 2.56 2k2bA13 GLN 22 HG2 0.31 -0.02 -0.14 -0.04 2.40 2.51 2k2bA13 GLN 22 HG3 0.18 -0.08 -0.16 -0.04 2.39 2.28 2k2bA13 GLN 22 HE21 0.31 -0.08 -0.25 -0.04 6.97 6.91 2k2bA13 GLN 22 HE22 0.29 -0.02 -0.16 -0.04 7.69 7.76 2k2bA13 VAL 23 H 0.16 0.40 0.10 -0.55 8.24 8.35 2k2bA13 VAL 23 HA 0.23 -0.07 0.25 -0.75 4.13 3.79 2k2bA13 VAL 23 HB 0.45 0.04 0.14 -0.04 2.12 2.70 2k2bA13 VAL 23 HG13 0.20 -0.05 -0.04 -0.04 0.97 1.04 2k2bA13 VAL 23 HG23 0.16 0.00 0.08 -0.04 0.95 1.15 2k2bA13 TYR 24 H 0.28 0.07 0.22 -0.55 8.29 8.30 2k2bA13 TYR 24 HA 0.10 0.16 0.45 -0.75 4.56 4.51 2k2bA13 TYR 24 HB2 0.07 0.03 0.15 -0.04 3.06 3.27 2k2bA13 TYR 24 HB3 0.08 -0.08 0.08 -0.04 2.98 3.02 2k2bA13 TYR 24 HD2 0.05 0.02 -0.04 -0.04 7.15 7.14 2k2bA13 TYR 24 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 2k2bA13 GLY 25 H 0.19 -0.06 -0.39 -0.55 8.43 7.62 2k2bA13 GLY 25 HA2 -0.03 0.15 0.26 -0.51 4.01 3.88 2k2bA13 GLY 25 HA3 0.07 -0.07 0.31 -0.51 4.01 3.80 2k2bA13 ASP 26 H -0.02 0.01 0.12 -0.55 8.40 7.96 2k2bA13 ASP 26 HA -0.08 0.19 0.38 -0.75 4.63 4.37 2k2bA13 ASP 26 HB2 0.02 -0.09 0.09 -0.04 2.71 2.68 2k2bA13 ASP 26 HB3 -0.05 -0.02 0.04 -0.04 2.70 2.63 2k2bA13 PRO 27 HA -0.45 0.18 0.34 -0.51 4.44 4.00 2k2bA13 PRO 27 HB2 -0.10 -0.08 0.12 -0.04 2.28 2.18 2k2bA13 PRO 27 HB3 -0.02 0.07 0.07 -0.04 2.02 2.10 2k2bA13 PRO 27 HG2 -0.03 0.03 0.10 -0.04 2.03 2.09 2k2bA13 PRO 27 HG3 0.02 0.13 0.11 -0.04 2.03 2.25 2k2bA13 PRO 27 HD2 -0.07 0.03 0.20 -0.04 3.68 3.80 2k2bA13 PRO 27 HD3 -0.04 0.25 0.21 -0.04 3.65 4.03 2k2bA13 LEU 28 H -0.17 0.14 -0.16 -0.55 8.37 7.65 2k2bA13 LEU 28 HA -0.18 0.05 0.18 -0.75 4.35 3.66 2k2bA13 LEU 28 HB2 -0.05 0.02 0.04 -0.04 1.64 1.60 2k2bA13 LEU 28 HB3 -0.06 0.03 0.05 -0.04 1.64 1.63 2k2bA13 LEU 28 HG 0.21 0.05 -0.27 -0.04 1.64 1.58 2k2bA13 LEU 28 HD13 0.10 0.01 -0.06 -0.04 0.93 0.94 2k2bA13 LEU 28 HD23 -0.01 -0.03 -0.10 -0.04 0.89 0.72 2k2bA13 ALA 29 H -0.40 0.35 -0.65 -0.55 8.40 7.15 2k2bA13 ALA 29 HA -1.19 0.04 0.35 -0.75 4.34 2.78 2k2bA13 ALA 29 HB3 -0.24 0.02 0.05 -0.04 1.41 1.20 2k2bA13 TYR 30 H -0.63 0.35 0.01 -0.55 8.29 7.47 2k2bA13 TYR 30 HA -0.38 0.00 0.39 -0.75 4.56 3.82 2k2bA13 TYR 30 HB2 -0.08 -0.08 -0.21 -0.04 3.06 2.65 2k2bA13 TYR 30 HB3 -0.17 0.02 0.05 -0.04 2.98 2.84 2k2bA13 TYR 30 HD2 -0.01 -0.12 -0.13 -0.04 7.15 6.85 2k2bA13 TYR 30 HE2 -0.01 0.11 -0.07 -0.04 6.85 6.84 2k2bA13 LEU 31 H -0.38 0.42 -0.47 -0.55 8.37 7.39 2k2bA13 LEU 31 HA 0.08 0.04 0.46 -0.75 4.35 4.17 2k2bA13 LEU 31 HB2 -0.15 0.00 -0.02 -0.04 1.64 1.43 2k2bA13 LEU 31 HB3 -0.03 -0.03 -0.06 -0.04 1.64 1.48 2k2bA13 LEU 31 HG -0.08 0.26 -0.07 -0.04 1.64 1.70 2k2bA13 LEU 31 HD13 -0.03 -0.04 -0.21 -0.04 0.93 0.62 2k2bA13 LEU 31 HD23 0.14 -0.01 -0.07 -0.04 0.89 0.91 2k2bA13 GLN 32 H -0.20 0.62 -0.15 -0.55 8.47 8.19 2k2bA13 GLN 32 HA -0.02 0.01 0.55 -0.75 4.36 4.15 2k2bA13 GLN 32 HB2 -0.23 0.21 0.20 -0.04 2.15 2.29 2k2bA13 GLN 32 HB3 0.11 -0.15 0.04 -0.04 2.02 1.98 2k2bA13 GLN 32 HG2 -0.03 -0.07 0.01 -0.04 2.40 2.27 2k2bA13 GLN 32 HG3 -0.16 0.36 0.12 -0.04 2.39 2.66 2k2bA13 GLN 32 HE21 0.02 0.02 -0.05 -0.04 6.97 6.91 2k2bA13 GLN 32 HE22 0.10 -0.06 -0.12 -0.04 7.69 7.56 2k2bA13 GLU 33 H -0.14 0.44 -0.14 -0.55 8.60 8.22 2k2bA13 GLU 33 HA 0.06 -0.06 0.47 -0.75 4.29 4.00 2k2bA13 GLU 33 HB2 -0.38 0.12 0.18 -0.04 2.09 1.97 2k2bA13 GLU 33 HB3 -0.40 0.00 0.02 -0.04 1.99 1.57 2k2bA13 GLU 33 HG2 -0.58 -0.04 0.00 -0.04 2.34 1.68 2k2bA13 GLU 33 HG3 -0.41 0.15 -0.03 -0.04 2.34 2.01 2k2bA13 THR 34 H 0.04 0.54 -0.11 -0.55 8.28 8.20 2k2bA13 THR 34 HA 0.23 0.03 0.32 -0.75 4.39 4.22 2k2bA13 THR 34 HB 0.21 0.01 -0.06 -0.04 4.32 4.44 2k2bA13 THR 34 HG23 0.10 0.06 0.02 -0.04 1.22 1.36 2k2bA13 THR 35 H 0.05 0.28 -0.38 -0.55 8.28 7.67 2k2bA13 THR 35 HA 0.04 0.07 0.50 -0.75 4.39 4.25 2k2bA13 THR 35 HB 0.01 -0.04 0.17 -0.04 4.32 4.42 2k2bA13 THR 35 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.03 2k2bA13 LYS 36 H 0.01 0.48 0.03 -0.55 8.42 8.39 2k2bA13 LYS 36 HA -0.00 0.09 0.46 -0.75 4.32 4.11 2k2bA13 LYS 36 HB2 -0.12 0.14 0.13 -0.04 1.87 1.98 2k2bA13 LYS 36 HB3 -0.13 -0.14 -0.15 -0.04 1.79 1.33 2k2bA13 LYS 36 HG2 -0.00 0.00 0.01 -0.04 1.46 1.43 2k2bA13 LYS 36 HG3 -0.00 -0.14 -0.00 -0.04 1.46 1.27 2k2bA13 LYS 36 HD2 -0.03 -0.05 -0.11 -0.04 1.69 1.46 2k2bA13 LYS 36 HD3 -0.01 0.12 -0.10 -0.04 1.68 1.65 2k2bA13 LYS 36 HE2 -0.00 0.03 -0.06 -0.04 2.99 2.91 2k2bA13 LYS 36 HE3 -0.00 -0.11 -0.04 -0.04 2.99 2.80 2k2bA13 PHE 37 H -0.01 0.28 0.03 -0.55 8.34 8.08 2k2bA13 PHE 37 HA -0.05 0.01 0.40 -0.75 4.62 4.22 2k2bA13 PHE 37 HB2 0.03 0.09 -0.12 -0.04 3.15 3.11 2k2bA13 PHE 37 HB3 -0.02 0.14 0.16 -0.04 3.06 3.31 2k2bA13 PHE 37 HD2 0.13 0.00 0.08 -0.04 7.28 7.45 2k2bA13 PHE 37 HE2 0.08 -0.07 -0.03 -0.04 7.38 7.31 2k2bA13 PHE 37 HZ -0.08 -0.09 -0.05 -0.04 7.32 7.06 2k2bA13 VAL 38 H -0.79 0.02 -0.02 -0.55 8.24 6.90 2k2bA13 VAL 38 HA -0.75 -0.11 0.32 -0.75 4.13 2.84 2k2bA13 VAL 38 HB -0.33 0.20 -0.05 -0.04 2.12 1.90 2k2bA13 VAL 38 HG13 -0.39 -0.01 -0.11 -0.04 0.97 0.42 2k2bA13 VAL 38 HG23 -0.23 -0.01 -0.10 -0.04 0.95 0.56 2k2bA13 THR 39 H -0.31 -0.25 0.09 -0.55 8.28 7.25 2k2bA13 THR 39 HA -0.04 0.05 0.24 -0.75 4.39 3.89 2k2bA13 THR 39 HB -0.04 0.42 0.17 -0.04 4.32 4.84 2k2bA13 THR 39 HG23 -0.05 -0.03 -0.36 -0.04 1.22 0.74 2k2bA13 GLU 40 H -0.11 -0.12 0.13 -0.55 8.60 7.95 2k2bA13 GLU 40 HA -0.05 0.25 0.81 -0.75 4.29 4.55 2k2bA13 GLU 40 HB2 -0.04 0.17 -0.08 -0.04 2.09 2.09 2k2bA13 GLU 40 HB3 0.01 -0.02 0.10 -0.04 1.99 2.04 2k2bA13 GLU 40 HG2 0.02 0.14 -0.03 -0.04 2.34 2.43 2k2bA13 GLU 40 HG3 -0.01 -0.52 -0.18 -0.04 2.34 1.58 2k2bA13 ARG 41 H -0.12 0.25 0.17 -0.55 8.46 8.21 2k2bA13 ARG 41 HA -1.23 0.16 0.37 -0.75 4.34 2.88 2k2bA13 ARG 41 HB2 -0.12 0.10 0.03 -0.04 1.90 1.87 2k2bA13 ARG 41 HB3 -0.07 0.07 0.12 -0.04 1.80 1.88 2k2bA13 ARG 41 HG2 -0.06 -0.02 0.16 -0.04 1.67 1.70 2k2bA13 ARG 41 HG3 -0.09 -0.05 0.06 -0.04 1.67 1.55 2k2bA13 ARG 41 HD2 0.01 0.04 0.04 -0.04 3.22 3.26 2k2bA13 ARG 41 HD3 0.00 0.01 0.03 -0.04 3.22 3.21 2k2bA13 GLU 42 H -0.13 0.12 -0.06 -0.55 8.60 7.99 2k2bA13 GLU 42 HA -0.11 0.10 0.38 -0.75 4.29 3.90 2k2bA13 GLU 42 HB2 -0.12 0.05 0.08 -0.04 2.09 2.07 2k2bA13 GLU 42 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.95 2k2bA13 GLU 42 HG2 0.09 0.02 -0.16 -0.04 2.34 2.24 2k2bA13 GLU 42 HG3 -0.29 0.01 0.03 -0.04 2.34 2.05 2k2bA13 TYR 43 H 0.04 -0.00 -0.54 -0.55 8.29 7.24 2k2bA13 TYR 43 HA 0.20 0.04 0.36 -0.75 4.56 4.41 2k2bA13 TYR 43 HB2 -0.04 -0.09 0.08 -0.04 3.06 2.97 2k2bA13 TYR 43 HB3 -0.01 0.31 0.14 -0.04 2.98 3.38 2k2bA13 TYR 43 HD2 0.02 0.04 -0.19 -0.04 7.15 6.98 2k2bA13 TYR 43 HE2 -0.35 0.02 -0.11 -0.04 6.85 6.36 2k2bA13 TYR 44 H -0.22 0.36 -0.28 -0.55 8.29 7.60 2k2bA13 TYR 44 HA 0.19 0.43 0.86 -0.75 4.56 5.29 2k2bA13 TYR 44 HB2 0.18 -0.22 0.26 -0.04 3.06 3.24 2k2bA13 TYR 44 HB3 0.31 -0.03 0.01 -0.04 2.98 3.23 2k2bA13 TYR 44 HD2 0.16 -0.01 -0.10 -0.04 7.15 7.16 2k2bA13 TYR 44 HE2 0.05 -0.04 -0.17 -0.04 6.85 6.65 2k2bA13 GLU 45 H 0.01 0.03 -0.16 -0.55 8.60 7.94 2k2bA13 GLU 45 HA 0.16 0.30 0.90 -0.75 4.29 4.89 2k2bA13 GLU 45 HB2 -0.06 0.09 -0.19 -0.04 2.09 1.89 2k2bA13 GLU 45 HB3 -0.05 -0.15 0.06 -0.04 1.99 1.81 2k2bA13 GLU 45 HG2 0.16 -0.25 0.07 -0.04 2.34 2.28 2k2bA13 GLU 45 HG3 0.15 0.13 0.12 -0.04 2.34 2.70 2k2bA13 ASP 46 H -0.05 0.33 0.15 -0.55 8.40 8.28 2k2bA13 ASP 46 HA -0.19 0.23 0.82 -0.75 4.63 4.74 2k2bA13 ASP 46 HB2 -0.84 0.02 0.05 -0.04 2.71 1.90 2k2bA13 ASP 46 HB3 -0.90 -0.05 -0.03 -0.04 2.70 1.68 2k2bA13 PHE 47 H 0.07 0.04 -0.13 -0.55 8.34 7.77 2k2bA13 PHE 47 HA 0.09 0.14 0.55 -0.75 4.62 4.65 2k2bA13 PHE 47 HB2 -0.04 0.37 0.10 -0.04 3.15 3.53 2k2bA13 PHE 47 HB3 -0.37 -0.04 0.03 -0.04 3.06 2.64 2k2bA13 PHE 47 HD2 -0.07 0.07 -0.03 -0.04 7.28 7.21 2k2bA13 PHE 47 HE2 -0.10 -0.07 -0.11 -0.04 7.38 7.05 2k2bA13 PHE 47 HZ -0.11 -0.06 -0.18 -0.04 7.32 6.93 2k2bA13 GLY 48 H -0.31 0.11 0.07 -0.55 8.43 7.76 2k2bA13 GLY 48 HA2 -0.58 0.03 0.33 -0.51 4.01 3.27 2k2bA13 GLY 48 HA3 -0.75 0.08 0.31 -0.51 4.01 3.13 2k2bA13 TYR 49 H -0.88 0.10 0.17 -0.55 8.29 7.12 2k2bA13 TYR 49 HA -0.14 0.18 0.36 -0.75 4.56 4.21 2k2bA13 TYR 49 HB2 -0.11 0.07 0.04 -0.04 3.06 3.02 2k2bA13 TYR 49 HB3 -0.13 0.01 0.16 -0.04 2.98 2.98 2k2bA13 TYR 49 HD2 -0.16 -0.02 -0.07 -0.04 7.15 6.86 2k2bA13 TYR 49 HE2 -0.13 -0.18 0.15 -0.04 6.85 6.66 2k2bA13 GLY 50 H 0.13 0.57 0.15 -0.55 8.43 8.73 2k2bA13 GLY 50 HA2 0.08 0.04 0.23 -0.51 4.01 3.85 2k2bA13 GLY 50 HA3 0.07 0.17 0.74 -0.51 4.01 4.49 2k2bA13 GLU 51 H 0.09 0.28 -0.04 -0.55 8.60 8.39 2k2bA13 GLU 51 HA 0.15 0.10 0.40 -0.75 4.29 4.18 2k2bA13 GLU 51 HB2 0.12 -0.04 -0.17 -0.04 2.09 1.96 2k2bA13 GLU 51 HB3 0.11 0.14 0.23 -0.04 1.99 2.42 2k2bA13 GLU 51 HG2 0.17 -0.03 -0.12 -0.04 2.34 2.32 2k2bA13 GLU 51 HG3 0.16 0.03 0.06 -0.04 2.34 2.54 2k2bA13 CYS 52 H 0.11 0.71 0.12 -0.55 8.50 8.88 2k2bA13 CYS 52 HA 0.11 0.07 0.85 -0.75 4.58 4.85 2k2bA13 CYS 52 HB2 0.13 -0.21 0.30 -0.04 2.97 3.15 2k2bA13 CYS 52 HB3 0.09 0.24 0.19 -0.04 2.97 3.45 2k2bA13 PHE 53 H 0.11 0.21 -0.26 -0.55 8.34 7.85 2k2bA13 PHE 53 HA -0.10 0.15 0.44 -0.75 4.62 4.35 2k2bA13 PHE 53 HB2 -0.23 0.40 -0.24 -0.04 3.15 3.05 2k2bA13 PHE 53 HB3 -0.23 -0.26 -0.07 -0.04 3.06 2.45 2k2bA13 PHE 53 HD2 -0.23 -0.13 -0.14 -0.04 7.28 6.75 2k2bA13 PHE 53 HE2 -0.18 -0.04 -0.33 -0.04 7.38 6.78 2k2bA13 PHE 53 HZ -0.17 -0.08 -0.21 -0.04 7.32 6.81 2k2bA13 ASN 54 H 0.03 -0.12 -0.49 -0.55 8.53 7.42 2k2bA13 ASN 54 HA -0.33 0.24 0.40 -0.75 4.76 4.32 2k2bA13 ASN 54 HB2 0.02 -0.15 0.11 -0.04 2.88 2.81 2k2bA13 ASN 54 HB3 0.30 0.03 0.01 -0.04 2.79 3.09 2k2bA13 ASN 54 HD21 -0.02 0.08 -0.60 -0.04 7.03 6.45 2k2bA13 ASN 54 HD22 0.03 0.23 0.01 -0.04 7.74 7.97 2k2bA13 SER 55 H -0.12 0.06 0.07 -0.55 8.46 7.92 2k2bA13 SER 55 HA -0.09 0.12 0.28 -0.75 4.49 4.04 2k2bA13 SER 55 HB2 0.01 0.05 0.03 -0.04 3.95 4.00 2k2bA13 SER 55 HB3 0.06 0.03 0.09 -0.04 3.93 4.07 2k2bA13 THR 56 H -0.04 -0.11 -0.43 -0.55 8.28 7.16 2k2bA13 THR 56 HA -0.01 0.16 0.85 -0.75 4.39 4.64 2k2bA13 THR 56 HB -0.05 -0.13 0.11 -0.04 4.32 4.21 2k2bA13 THR 56 HG23 -0.03 0.03 -0.09 -0.04 1.22 1.09 2k2bA13 GLU 57 H -0.00 0.15 0.06 -0.55 8.60 8.26 2k2bA13 GLU 57 HA 0.03 0.49 0.58 -0.75 4.29 4.64 2k2bA13 GLU 57 HB2 0.01 -0.11 0.10 -0.04 2.09 2.05 2k2bA13 GLU 57 HB3 0.02 0.07 0.11 -0.04 1.99 2.15 2k2bA13 GLU 57 HG2 -0.07 0.12 0.01 -0.04 2.34 2.36 2k2bA13 GLU 57 HG3 -0.06 0.03 -0.04 -0.04 2.34 2.22 2k2bA13 SER 58 H 0.09 0.21 0.29 -0.55 8.46 8.51 2k2bA13 SER 58 HA 0.11 0.20 0.93 -0.75 4.49 4.98 2k2bA13 SER 58 HB2 0.29 0.07 0.02 -0.04 3.95 4.29 2k2bA13 SER 58 HB3 0.12 0.03 0.12 -0.04 3.93 4.15 2k2bA13 GLU 59 H 0.00 -0.06 0.23 -0.55 8.60 8.23 2k2bA13 GLU 59 HA 0.02 0.24 0.83 -0.75 4.29 4.63 2k2bA13 GLU 59 HB2 0.01 0.00 0.13 -0.04 2.09 2.19 2k2bA13 GLU 59 HB3 0.02 0.09 -0.22 -0.04 1.99 1.84 2k2bA13 GLU 59 HG2 -0.00 -0.04 -0.01 -0.04 2.34 2.25 2k2bA13 GLU 59 HG3 -0.01 -0.02 -0.24 -0.04 2.34 2.03 2k2bA13 VAL 60 H -0.02 -0.11 0.19 -0.55 8.24 7.75 2k2bA13 VAL 60 HA -0.02 0.18 0.52 -0.75 4.13 4.06 2k2bA13 VAL 60 HB -0.05 -0.04 0.13 -0.04 2.12 2.12 2k2bA13 VAL 60 HG13 -0.09 0.01 0.04 -0.04 0.97 0.90 2k2bA13 VAL 60 HG23 -0.08 -0.02 -0.06 -0.04 0.95 0.76 2k2bA13 GLN 61 H -0.02 0.17 0.10 -0.55 8.47 8.18 2k2bA13 GLN 61 HA 0.02 0.19 0.76 -0.75 4.36 4.57 2k2bA13 GLN 61 HB2 -0.02 0.02 0.22 -0.04 2.15 2.33 2k2bA13 GLN 61 HB3 -0.01 -0.05 0.15 -0.04 2.02 2.07 2k2bA13 GLN 61 HG2 0.01 0.05 0.01 -0.04 2.40 2.43 2k2bA13 GLN 61 HG3 -0.00 0.02 0.01 -0.04 2.39 2.38 2k2bA13 GLN 61 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 2k2bA13 GLN 61 HE22 0.00 0.00 0.01 -0.04 7.69 7.67 2k2bA13 CYS 62 H 0.04 0.42 -0.15 -0.55 8.50 8.26 2k2bA13 CYS 62 HA -0.06 0.03 0.63 -0.75 4.58 4.42 2k2bA13 CYS 62 HB2 0.08 -0.04 0.10 -0.04 2.97 3.08 2k2bA13 CYS 62 HB3 0.18 0.11 0.08 -0.04 2.97 3.29 2k2bA13 GLU 63 H 0.11 0.06 -0.10 -0.55 8.60 8.12 2k2bA13 GLU 63 HA 0.43 0.20 0.39 -0.75 4.29 4.56 2k2bA13 GLU 63 HB2 0.11 -0.03 0.15 -0.04 2.09 2.28 2k2bA13 GLU 63 HB3 0.07 -0.04 -0.03 -0.04 1.99 1.94 2k2bA13 GLU 63 HG2 0.07 -0.03 0.00 -0.04 2.34 2.34 2k2bA13 GLU 63 HG3 0.12 0.00 0.01 -0.04 2.34 2.44 2k2bA13 LEU 64 H -0.06 0.17 -0.90 -0.55 8.37 7.03 2k2bA13 LEU 64 HA -0.05 -0.04 0.40 -0.75 4.35 3.91 2k2bA13 LEU 64 HB2 -0.06 0.02 0.12 -0.04 1.64 1.67 2k2bA13 LEU 64 HB3 -0.14 0.09 0.14 -0.04 1.64 1.69 2k2bA13 LEU 64 HG -0.11 -0.39 -0.18 -0.04 1.64 0.91 2k2bA13 LEU 64 HD13 -0.04 0.00 0.06 -0.04 0.93 0.91 2k2bA13 LEU 64 HD23 -0.07 0.03 -0.06 -0.04 0.89 0.75 2k2bA13 ILE 65 H -0.05 0.11 0.22 -0.55 8.25 7.98 2k2bA13 ILE 65 HA -0.12 0.13 0.37 -0.75 4.18 3.80 2k2bA13 ILE 65 HB 0.01 0.03 0.14 -0.04 1.89 2.04 2k2bA13 ILE 65 HG12 -0.03 0.03 -0.06 -0.04 1.49 1.40 2k2bA13 ILE 65 HG13 0.02 -0.03 0.08 -0.04 1.21 1.24 2k2bA13 ILE 65 HG23 -0.03 -0.00 -0.00 -0.04 0.93 0.86 2k2bA13 ILE 65 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.82 2k2bA13 THR 66 H -0.12 -0.04 -0.36 -0.55 8.28 7.21 2k2bA13 THR 66 HA -0.10 0.19 0.67 -0.75 4.39 4.39 2k2bA13 THR 66 HB -0.07 -0.03 0.01 -0.04 4.32 4.19 2k2bA13 THR 66 HG23 -0.04 0.01 0.11 -0.04 1.22 1.26 2k2bA13 GLY 67 H -0.31 0.45 -0.50 -0.55 8.43 7.52 2k2bA13 GLY 67 HA2 -0.14 0.04 0.43 -0.51 4.01 3.83 2k2bA13 GLY 67 HA3 -0.28 0.02 0.43 -0.51 4.01 3.68 2k2bA13 GLU 68 H -0.26 0.11 0.18 -0.55 8.60 8.09 2k2bA13 GLU 68 HA -0.03 0.03 0.42 -0.75 4.29 3.95 2k2bA13 GLU 68 HB2 0.08 -0.02 0.11 -0.04 2.09 2.21 2k2bA13 GLU 68 HB3 0.11 -0.03 -0.04 -0.04 1.99 1.99 2k2bA13 GLU 68 HG2 0.05 0.09 0.08 -0.04 2.34 2.52 2k2bA13 GLU 68 HG3 -0.00 -0.08 0.12 -0.04 2.34 2.34 2k2bA13 PHE 69 H -0.73 0.10 -0.09 -0.55 8.34 7.06 2k2bA13 PHE 69 HA -0.11 0.14 0.56 -0.75 4.62 4.45 2k2bA13 PHE 69 HB2 -0.49 -0.02 -0.04 -0.04 3.15 2.56 2k2bA13 PHE 69 HB3 -0.25 -0.04 -0.10 -0.04 3.06 2.63 2k2bA13 PHE 69 HD2 -0.36 -0.07 -0.32 -0.04 7.28 6.50 2k2bA13 PHE 69 HE2 -0.12 -0.01 -0.25 -0.04 7.38 6.96 2k2bA13 PHE 69 HZ -0.08 -0.05 -0.03 -0.04 7.32 7.12 2k2bA13 ASP 70 H 0.15 0.20 -0.01 -0.55 8.40 8.19 2k2bA13 ASP 70 HA 0.02 0.34 0.78 -0.75 4.63 5.02 2k2bA13 ASP 70 HB2 -0.03 0.10 -0.13 -0.04 2.71 2.61 2k2bA13 ASP 70 HB3 0.01 0.08 -0.01 -0.04 2.70 2.74 2k2bA13 PRO 71 HA 0.24 0.19 0.66 -0.51 4.44 5.02 2k2bA13 PRO 71 HB2 0.20 0.03 0.15 -0.04 2.28 2.61 2k2bA13 PRO 71 HB3 0.42 0.00 0.04 -0.04 2.02 2.43 2k2bA13 PRO 71 HG2 0.16 0.01 -0.04 -0.04 2.03 2.12 2k2bA13 PRO 71 HG3 0.38 0.08 -0.02 -0.04 2.03 2.42 2k2bA13 PRO 71 HD2 0.09 0.11 0.16 -0.04 3.68 4.00 2k2bA13 PRO 71 HD3 0.27 0.21 -0.11 -0.04 3.65 3.98 2k2bA13 LYS 72 H 0.06 -0.00 -0.46 -0.55 8.42 7.47 2k2bA13 LYS 72 HA 0.03 0.19 0.63 -0.75 4.32 4.42 2k2bA13 LYS 72 HB2 0.03 0.01 -0.00 -0.04 1.87 1.86 2k2bA13 LYS 72 HB3 0.01 -0.06 0.12 -0.04 1.79 1.82 2k2bA13 LYS 72 HG2 0.00 0.03 -0.24 -0.04 1.46 1.22 2k2bA13 LYS 72 HG3 0.02 0.01 -0.04 -0.04 1.46 1.40 2k2bA13 LYS 72 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2k2bA13 LYS 72 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 2k2bA13 LYS 72 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 2k2bA13 LYS 72 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2k2bA13 LEU 73 H 0.01 0.04 0.08 -0.55 8.37 7.95 2k2bA13 LEU 73 HA -0.03 0.13 0.61 -0.75 4.35 4.30 2k2bA13 LEU 73 HB2 -0.00 -0.06 0.07 -0.04 1.64 1.60 2k2bA13 LEU 73 HB3 0.00 0.05 0.09 -0.04 1.64 1.75 2k2bA13 LEU 73 HG -0.01 -0.02 0.07 -0.04 1.64 1.64 2k2bA13 LEU 73 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2k2bA13 LEU 73 HD23 0.02 0.00 -0.09 -0.04 0.89 0.77 2k2bA13 LEU 74 H -0.00 -0.15 -0.19 -0.55 8.37 7.48 2k2bA13 LEU 74 HA -0.01 0.28 0.35 -0.75 4.35 4.22 2k2bA13 LEU 74 HB2 0.06 0.21 0.20 -0.04 1.64 2.07 2k2bA13 LEU 74 HB3 0.02 -0.11 0.05 -0.04 1.64 1.55 2k2bA13 LEU 74 HG 0.10 -0.07 -0.01 -0.04 1.64 1.62 2k2bA13 LEU 74 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.67 2k2bA13 LEU 74 HD23 0.00 0.09 -0.14 -0.04 0.89 0.80 2k2bA13 PRO 75 HA -0.28 0.07 0.37 -0.51 4.44 4.09 2k2bA13 PRO 75 HB2 -0.03 -0.02 -0.07 -0.04 2.28 2.12 2k2bA13 PRO 75 HB3 -0.05 0.04 0.13 -0.04 2.02 2.10 2k2bA13 PRO 75 HG2 -0.02 -0.05 0.04 -0.04 2.03 1.96 2k2bA13 PRO 75 HG3 0.01 0.00 0.09 -0.04 2.03 2.09 2k2bA13 PRO 75 HD2 -0.01 0.02 0.24 -0.04 3.68 3.89 2k2bA13 PRO 75 HD3 -0.01 0.29 0.28 -0.04 3.65 4.16 2k2bA13 TYR 76 H -0.12 0.12 0.11 -0.55 8.29 7.85 2k2bA13 TYR 76 HA -0.01 0.13 0.44 -0.75 4.56 4.37 2k2bA13 TYR 76 HB2 0.00 -0.03 0.21 -0.04 3.06 3.20 2k2bA13 TYR 76 HB3 -0.00 -0.03 0.03 -0.04 2.98 2.94 2k2bA13 TYR 76 HD2 0.00 -0.02 0.02 -0.04 7.15 7.11 2k2bA13 TYR 76 HE2 0.01 0.00 -0.01 -0.04 6.85 6.82 2k2bA13 ASP 77 H 0.02 0.41 0.21 -0.55 8.40 8.49 2k2bA13 ASP 77 HA 0.03 0.15 0.82 -0.75 4.63 4.88 2k2bA13 ASP 77 HB2 -0.06 0.03 0.11 -0.04 2.71 2.76 2k2bA13 ASP 77 HB3 -0.02 -0.10 0.02 -0.04 2.70 2.56 2k2bA13 LYS 78 H 0.02 0.22 0.06 -0.55 8.42 8.16 2k2bA13 LYS 78 HA 0.04 0.11 0.26 -0.75 4.32 3.98 2k2bA13 LYS 78 HB2 -0.00 -0.04 0.21 -0.04 1.87 2.00 2k2bA13 LYS 78 HB3 -0.00 0.07 0.06 -0.04 1.79 1.87 2k2bA13 LYS 78 HG2 0.02 0.02 0.04 -0.04 1.46 1.50 2k2bA13 LYS 78 HG3 0.00 0.04 0.05 -0.04 1.46 1.51 2k2bA13 LYS 78 HD2 0.03 0.02 -0.00 -0.04 1.69 1.70 2k2bA13 LYS 78 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.66 2k2bA13 LYS 78 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 2k2bA13 LYS 78 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2k2bA13 ARG 79 H -0.02 0.15 0.06 -0.55 8.46 8.09 2k2bA13 ARG 79 HA -0.12 0.09 0.34 -0.75 4.34 3.89 2k2bA13 ARG 79 HB2 -0.01 0.00 0.08 -0.04 1.90 1.93 2k2bA13 ARG 79 HB3 0.04 0.07 0.02 -0.04 1.80 1.89 2k2bA13 ARG 79 HG2 -0.20 0.03 0.04 -0.04 1.67 1.50 2k2bA13 ARG 79 HG3 -0.08 -0.06 0.07 -0.04 1.67 1.57 2k2bA13 ARG 79 HD2 -0.03 0.02 0.02 -0.04 3.22 3.19 2k2bA13 ARG 79 HD3 -0.02 0.04 0.01 -0.04 3.22 3.21 2k2bA13 LEU 80 H -0.05 0.01 -0.35 -0.55 8.37 7.44 2k2bA13 LEU 80 HA -0.27 0.08 0.42 -0.75 4.35 3.83 2k2bA13 LEU 80 HB2 -0.14 -0.02 0.03 -0.04 1.64 1.47 2k2bA13 LEU 80 HB3 -0.17 0.05 0.02 -0.04 1.64 1.50 2k2bA13 LEU 80 HG -1.00 -0.00 0.00 -0.04 1.64 0.60 2k2bA13 LEU 80 HD13 -0.06 0.02 -0.04 -0.04 0.93 0.80 2k2bA13 LEU 80 HD23 -0.57 -0.00 -0.21 -0.04 0.89 0.07 2k2bA13 ALA 81 H -0.07 0.59 -0.12 -0.55 8.40 8.26 2k2bA13 ALA 81 HA -0.15 0.01 0.39 -0.75 4.34 3.83 2k2bA13 ALA 81 HB3 -0.03 0.02 0.12 -0.04 1.41 1.47 2k2bA13 TRP 82 H 0.11 0.63 0.01 -0.55 7.97 8.17 2k2bA13 TRP 82 HA -0.12 0.00 0.36 -0.75 4.62 4.10 2k2bA13 TRP 82 HB2 -0.20 -0.01 0.09 -0.04 3.23 3.07 2k2bA13 TRP 82 HB3 -0.50 0.06 0.19 -0.04 3.23 2.94 2k2bA13 TRP 82 HD1 -0.42 -0.02 -0.36 -0.04 7.22 6.38 2k2bA13 TRP 82 HE1 0.05 0.58 0.11 -0.04 10.20 10.90 2k2bA13 TRP 82 HE3 -0.10 -0.03 -0.01 -0.04 7.59 7.42 2k2bA13 TRP 82 HZ2 -0.01 0.01 0.06 -0.04 7.44 7.45 2k2bA13 TRP 82 HZ3 -0.05 -0.02 -0.01 -0.04 7.13 7.01 2k2bA13 TRP 82 HH2 -0.03 -0.02 -0.00 -0.04 7.19 7.10 2k2bA13 HIS 83 H 0.12 0.51 -0.17 -0.55 8.41 8.33 2k2bA13 HIS 83 HA 0.47 0.08 0.26 -0.75 4.63 4.69 2k2bA13 HIS 83 HB2 0.34 0.06 0.12 -0.04 3.26 3.74 2k2bA13 HIS 83 HB3 0.32 -0.05 -0.01 -0.04 3.20 3.42 2k2bA13 HIS 83 HD2 0.00 0.02 -0.06 -0.04 6.97 6.89 2k2bA13 HIS 83 HE1 -0.17 0.03 -0.01 -0.04 7.75 7.55 2k2bA13 PHE 84 H 0.53 0.58 -0.01 -0.55 8.34 8.89 2k2bA13 PHE 84 HA 0.15 -0.01 0.38 -0.75 4.62 4.39 2k2bA13 PHE 84 HB2 -0.09 0.19 0.13 -0.04 3.15 3.33 2k2bA13 PHE 84 HB3 0.05 -0.07 0.02 -0.04 3.06 3.02 2k2bA13 PHE 84 HD2 0.08 -0.05 0.03 -0.04 7.28 7.31 2k2bA13 PHE 84 HE2 -0.08 -0.02 -0.03 -0.04 7.38 7.20 2k2bA13 PHE 84 HZ 0.08 0.07 -0.04 -0.04 7.32 7.39 2k2bA13 LYS 85 H -0.09 0.72 -0.15 -0.55 8.42 8.35 2k2bA13 LYS 85 HA -0.52 -0.06 0.68 -0.75 4.32 3.66 2k2bA13 LYS 85 HB2 -0.22 0.20 0.14 -0.04 1.87 1.94 2k2bA13 LYS 85 HB3 -0.21 -0.09 0.00 -0.04 1.79 1.45 2k2bA13 LYS 85 HG2 -1.03 -0.07 0.02 -0.04 1.46 0.34 2k2bA13 LYS 85 HG3 -0.48 0.11 0.10 -0.04 1.46 1.15 2k2bA13 LYS 85 HD2 -0.16 0.00 -0.03 -0.04 1.69 1.47 2k2bA13 LYS 85 HD3 -0.16 -0.00 -0.10 -0.04 1.68 1.38 2k2bA13 LYS 85 HE2 -0.11 -0.02 -0.05 -0.04 2.99 2.77 2k2bA13 LYS 85 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2k2bA13 GLU 86 H -0.05 0.70 0.01 -0.55 8.60 8.72 2k2bA13 GLU 86 HA -0.02 -0.03 0.43 -0.75 4.29 3.92 2k2bA13 GLU 86 HB2 0.01 0.24 0.17 -0.04 2.09 2.47 2k2bA13 GLU 86 HB3 0.14 -0.07 0.13 -0.04 1.99 2.15 2k2bA13 GLU 86 HG2 -0.40 -0.00 -0.03 -0.04 2.34 1.87 2k2bA13 GLU 86 HG3 -0.26 -0.03 0.07 -0.04 2.34 2.07 2k2bA13 PHE 87 H 0.27 0.03 -1.13 -0.55 8.34 6.97 2k2bA13 PHE 87 HA 0.05 0.25 0.59 -0.75 4.62 4.76 2k2bA13 PHE 87 HB2 0.05 0.18 0.12 -0.04 3.15 3.45 2k2bA13 PHE 87 HB3 0.00 -0.08 0.08 -0.04 3.06 3.02 2k2bA13 PHE 87 HD2 -0.05 0.03 -0.14 -0.04 7.28 7.07 2k2bA13 PHE 87 HE2 -0.35 -0.05 -0.10 -0.04 7.38 6.84 2k2bA13 PHE 87 HZ -0.85 0.19 0.01 -0.04 7.32 6.62 2k2bA13 CYS 88 H 0.35 0.53 0.22 -0.55 8.50 9.06 2k2bA13 CYS 88 HA 0.23 0.11 0.54 -0.75 4.58 4.71 2k2bA13 CYS 88 HB2 0.35 -0.04 0.07 -0.04 2.97 3.31 2k2bA13 CYS 88 HB3 0.44 0.09 0.13 -0.04 2.97 3.60 2k2bA13 TYR 89 H 0.29 0.31 0.20 -0.55 8.29 8.54 2k2bA13 TYR 89 HA -0.75 0.06 0.27 -0.75 4.56 3.39 2k2bA13 TYR 89 HB2 -0.24 -0.01 0.25 -0.04 3.06 3.02 2k2bA13 TYR 89 HB3 -0.42 -0.01 -0.00 -0.04 2.98 2.51 2k2bA13 TYR 89 HD2 -0.31 -0.03 0.02 -0.04 7.15 6.80 2k2bA13 TYR 89 HE2 0.01 0.01 -0.14 -0.04 6.85 6.69 2k2bA13 LYS 90 H 0.09 0.68 -0.01 -0.55 8.42 8.62 2k2bA13 LYS 90 HA 0.03 0.00 0.38 -0.75 4.32 3.98 2k2bA13 LYS 90 HB2 -0.07 -0.00 -0.09 -0.04 1.87 1.67 2k2bA13 LYS 90 HB3 -0.00 0.04 0.12 -0.04 1.79 1.90 2k2bA13 LYS 90 HG2 -0.20 0.12 -0.08 -0.04 1.46 1.27 2k2bA13 LYS 90 HG3 -0.10 -0.10 0.00 -0.04 1.46 1.22 2k2bA13 LYS 90 HD2 -0.31 0.04 -0.00 -0.04 1.69 1.38 2k2bA13 LYS 90 HD3 -0.29 0.02 -0.00 -0.04 1.68 1.36 2k2bA13 LYS 90 HE2 -0.14 -0.03 -0.04 -0.04 2.99 2.75 2k2bA13 LYS 90 HE3 -0.15 -0.02 -0.11 -0.04 2.99 2.67 2k2bA13 THR 91 H 0.06 0.23 0.25 -0.55 8.28 8.27 2k2bA13 THR 91 HA 0.08 0.05 0.44 -0.75 4.39 4.20 2k2bA13 THR 91 HB 0.05 0.08 0.09 -0.04 4.32 4.49 2k2bA13 THR 91 HG23 0.10 0.03 0.05 -0.04 1.22 1.36 2k2bA13 SER 92 H -0.01 -0.01 -0.24 -0.55 8.46 7.65 2k2bA13 SER 92 HA -0.04 0.06 0.48 -0.75 4.49 4.23 2k2bA13 SER 92 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.92 2k2bA13 SER 92 HB3 -0.12 -0.01 0.10 -0.04 3.93 3.85 2k2bA13 ALA 93 H -0.19 0.25 0.20 -0.55 8.40 8.12 2k2bA13 ALA 93 HA 0.35 0.20 0.79 -0.75 4.34 4.92 2k2bA13 ALA 93 HB3 0.04 0.00 -0.01 -0.04 1.41 1.40 2k2bA13 HIS 94 H 0.26 0.30 -0.06 -0.55 8.41 8.37 2k2bA13 HIS 94 HA 0.09 0.10 0.65 -0.75 4.63 4.72 2k2bA13 HIS 94 HB2 0.05 -0.01 0.08 -0.04 3.26 3.34 2k2bA13 HIS 94 HB3 0.05 -0.03 0.06 -0.04 3.20 3.24 2k2bA13 HIS 94 HD2 0.01 -0.03 -0.19 -0.04 6.97 6.72 2k2bA13 HIS 94 HE1 0.03 -0.03 0.02 -0.04 7.75 7.73 2k2bA13 GLY 95 H 0.14 0.12 -0.02 -0.55 8.43 8.13 2k2bA13 GLY 95 HA2 0.12 0.03 0.26 -0.51 4.01 3.90 2k2bA13 GLY 95 HA3 0.12 0.01 0.43 -0.51 4.01 4.06 2k2bA13 ILE 96 H 0.10 0.04 0.11 -0.55 8.25 7.95 2k2bA13 ILE 96 HA 0.09 0.11 0.38 -0.75 4.18 4.00 2k2bA13 ILE 96 HB 0.21 0.15 0.02 -0.04 1.89 2.22 2k2bA13 ILE 96 HG12 0.09 -0.00 0.08 -0.04 1.49 1.62 2k2bA13 ILE 96 HG13 0.09 0.05 0.14 -0.04 1.21 1.45 2k2bA13 ILE 96 HG23 0.12 -0.06 0.04 -0.04 0.93 0.98 2k2bA13 ILE 96 HD13 0.10 -0.02 0.01 -0.04 0.88 0.93 2k2bA13 PRO 97 HA -0.03 0.14 0.29 -0.51 4.44 4.33 2k2bA13 PRO 97 HB2 0.18 0.12 0.10 -0.04 2.28 2.64 2k2bA13 PRO 97 HB3 0.22 -0.01 -0.02 -0.04 2.02 2.18 2k2bA13 PRO 97 HG2 0.19 0.03 0.07 -0.04 2.03 2.27 2k2bA13 PRO 97 HG3 0.12 0.00 0.04 -0.04 2.03 2.15 2k2bA13 PRO 97 HD2 0.13 0.11 -0.03 -0.04 3.68 3.85 2k2bA13 PRO 97 HD3 0.12 -0.03 0.04 -0.04 3.65 3.73 2k2bA13 MET 98 H -0.17 0.60 0.02 -0.55 8.47 8.37 2k2bA13 MET 98 HA 0.17 0.32 0.43 -0.75 4.52 4.68 2k2bA13 MET 98 HB2 0.17 0.27 -0.17 -0.04 2.15 2.38 2k2bA13 MET 98 HB3 0.11 -0.18 -0.49 -0.04 2.03 1.43 2k2bA13 MET 98 HG2 0.07 -0.12 -0.21 -0.04 2.63 2.32 2k2bA13 MET 98 HG3 0.19 0.08 0.09 -0.04 2.56 2.88 2k2bA13 MET 98 HE3 -0.47 -0.02 -0.08 -0.04 2.10 1.49 2k2bA13 ILE 99 H 0.24 0.16 0.10 -0.55 8.25 8.21 2k2bA13 ILE 99 HA 0.27 0.18 0.59 -0.75 4.18 4.48 2k2bA13 ILE 99 HB 0.68 -0.02 0.15 -0.04 1.89 2.67 2k2bA13 ILE 99 HG12 0.19 -0.00 0.08 -0.04 1.49 1.72 2k2bA13 ILE 99 HG13 0.28 -0.01 0.00 -0.04 1.21 1.44 2k2bA13 ILE 99 HG23 0.54 0.04 -0.02 -0.04 0.93 1.44 2k2bA13 ILE 99 HD13 0.21 -0.01 -0.04 -0.04 0.88 1.00 2k2bA13 GLY 100 H 0.21 0.66 -0.71 -0.55 8.43 8.05 2k2bA13 GLY 100 HA2 0.26 0.03 0.37 -0.51 4.01 4.17 2k2bA13 GLY 100 HA3 0.28 -0.02 0.29 -0.51 4.01 4.05 2k2bA13 GLU 101 H 0.11 0.17 -0.03 -0.55 8.60 8.31 2k2bA13 GLU 101 HA 0.10 0.19 0.86 -0.75 4.29 4.69 2k2bA13 GLU 101 HB2 0.07 -0.04 0.07 -0.04 2.09 2.14 2k2bA13 GLU 101 HB3 0.07 0.02 -0.03 -0.04 1.99 2.00 2k2bA13 GLU 101 HG2 0.07 0.10 -0.06 -0.04 2.34 2.41 2k2bA13 GLU 101 HG3 0.10 -0.08 -0.41 -0.04 2.34 1.91 2k2bA13 ALA 102 H 0.10 0.21 0.06 -0.55 8.40 8.22 2k2bA13 ALA 102 HA 0.09 0.16 0.79 -0.75 4.34 4.63 2k2bA13 ALA 102 HB3 0.14 0.01 -0.17 -0.04 1.41 1.34 2k2bA13 PRO 103 HA 0.09 0.09 0.61 -0.51 4.44 4.72 2k2bA13 PRO 103 HB2 0.10 -0.19 0.13 -0.04 2.28 2.28 2k2bA13 PRO 103 HB3 0.06 0.03 0.10 -0.04 2.02 2.18 2k2bA13 PRO 103 HG2 0.12 0.28 0.01 -0.04 2.03 2.41 2k2bA13 PRO 103 HG3 0.04 0.01 0.03 -0.04 2.03 2.07 2k2bA13 PRO 103 HD2 0.12 0.18 0.19 -0.04 3.68 4.13 2k2bA13 PRO 103 HD3 0.07 0.12 0.14 -0.04 3.65 3.94 2k2bA13 LEU 104 H 0.10 0.09 0.18 -0.55 8.37 8.19 2k2bA13 LEU 104 HA 0.22 0.19 0.61 -0.75 4.35 4.62 2k2bA13 LEU 104 HB2 0.08 -0.04 0.10 -0.04 1.64 1.74 2k2bA13 LEU 104 HB3 0.12 0.02 0.13 -0.04 1.64 1.87 2k2bA13 LEU 104 HG 0.10 0.04 0.04 -0.04 1.64 1.78 2k2bA13 LEU 104 HD13 0.08 -0.02 0.04 -0.04 0.93 0.99 2k2bA13 LEU 104 HD23 0.06 0.00 0.03 -0.04 0.89 0.94 2k2bA13 GLU 105 H 0.10 -0.05 -0.16 -0.55 8.60 7.94 2k2bA13 GLU 105 HA -0.23 0.24 0.84 -0.75 4.29 4.39 2k2bA13 GLU 105 HB2 0.17 -0.00 0.02 -0.04 2.09 2.24 2k2bA13 GLU 105 HB3 -0.14 -0.04 0.13 -0.04 1.99 1.91 2k2bA13 GLU 105 HG2 -0.04 0.08 -0.04 -0.04 2.34 2.30 2k2bA13 GLU 105 HG3 0.03 -0.10 -0.12 -0.04 2.34 2.12 2k2bA13 HIS 106 H -0.30 0.14 0.09 -0.55 8.41 7.80 2k2bA13 HIS 106 HA -0.04 -0.01 0.31 -0.75 4.63 4.14 2k2bA13 HIS 106 HB2 0.02 0.23 -0.23 -0.04 3.26 3.24 2k2bA13 HIS 106 HB3 0.03 -0.01 0.07 -0.04 3.20 3.25 2k2bA13 HIS 106 HD2 -0.01 -0.07 -0.21 -0.04 6.97 6.64 2k2bA13 HIS 106 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 2k2bA13 HIS 107 H -0.27 0.07 -1.07 -0.55 8.41 6.59 2k2bA13 HIS 107 HA 0.13 0.07 0.55 -0.75 4.63 4.62 2k2bA13 HIS 107 HB2 0.09 0.12 0.11 -0.04 3.26 3.54 2k2bA13 HIS 107 HB3 0.11 0.10 0.05 -0.04 3.20 3.42 2k2bA13 HIS 107 HD2 0.08 0.05 -0.15 -0.04 6.97 6.90 2k2bA13 HIS 107 HE1 0.02 -0.11 -0.07 -0.04 7.75 7.55 2k2bA13 HIS 108 H 0.28 0.24 0.11 -0.55 8.41 8.50 2k2bA13 HIS 108 HA 0.10 -0.04 0.19 -0.75 4.63 4.12 2k2bA13 HIS 108 HB2 0.03 -0.05 -0.03 -0.04 3.26 3.17 2k2bA13 HIS 108 HB3 0.01 0.10 -0.04 -0.04 3.20 3.22 2k2bA13 HIS 108 HD2 0.04 -0.01 0.00 -0.04 6.97 6.96 2k2bA13 HIS 108 HE1 -0.08 -0.01 -0.08 -0.04 7.75 7.53 2k2bA13 HIS 109 H -0.15 0.06 0.08 -0.55 8.41 7.84 2k2bA13 HIS 109 HA -0.03 0.10 0.41 -0.75 4.63 4.35 2k2bA13 HIS 109 HB2 -0.09 0.02 0.12 -0.04 3.26 3.27 2k2bA13 HIS 109 HB3 -0.21 -0.04 0.21 -0.04 3.20 3.12 2k2bA13 HIS 109 HD2 -0.06 -0.02 0.05 -0.04 6.97 6.89 2k2bA13 HIS 109 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2k2bA13 HIS 110 H -0.04 0.53 0.23 -0.55 8.41 8.59 2k2bA13 HIS 110 HA -0.34 -0.05 0.36 -0.75 4.63 3.85 2k2bA13 HIS 110 HB2 -0.27 0.19 0.03 -0.04 3.26 3.17 2k2bA13 HIS 110 HB3 -0.13 -0.03 -0.15 -0.04 3.20 2.85 2k2bA13 HIS 110 HD2 -0.24 -0.02 0.04 -0.04 6.97 6.71 2k2bA13 HIS 110 HE1 -0.17 -0.07 -0.03 -0.04 7.75 7.43 2k2bA13 HIS 111 H -0.64 0.10 0.03 -0.55 8.41 7.36 2k2bA13 HIS 111 HA -0.26 0.28 0.64 -0.75 4.63 4.53 2k2bA13 HIS 111 HB2 -0.18 0.05 0.07 -0.04 3.26 3.17 2k2bA13 HIS 111 HB3 -0.16 0.01 0.02 -0.04 3.20 3.02 2k2bA13 HIS 111 HD2 -0.17 0.04 0.04 -0.04 6.97 6.83 2k2bA13 HIS 111 HE1 -0.12 -0.00 0.01 -0.04 7.75 7.60