============================================================================= 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 -6.007 -0.290 -3.316 -99.200 -91.000 TRP6 3 1.020 -5.242 0.924 -1.442 -99.200 -91.000 TYR 10 0.840 -8.534 -5.052 -11.689 -99.200 -91.000 HIS 12 0.900 -12.241 -8.881 -16.651 -99.200 -91.000 TYR 19 0.840 2.566 -8.611 -13.375 -99.200 -91.000 TYR 24 0.840 14.211 -2.821 -4.427 -99.200 -91.000 TYR 30 0.840 8.265 -4.242 -12.847 -99.200 -91.000 PHE 37 1.000 -0.678 -13.369 -18.279 -99.200 -91.000 TYR 43 0.840 9.017 -13.828 -19.891 -99.200 -91.000 TYR 44 0.840 11.155 -17.947 -18.296 -99.200 -91.000 PHE 47 1.000 15.446 -9.565 -19.185 -99.200 -91.000 TYR 49 0.840 10.775 -12.544 -13.459 -99.200 -91.000 PHE 53 1.000 13.596 -16.600 -12.177 -99.200 -91.000 PHE 69 1.000 5.192 -12.218 -4.188 -99.200 -91.000 TYR 76 0.840 -6.165 -24.718 -8.784 -99.200 -91.000 TRP 82 1.040 6.687 -24.527 -14.883 -99.200 -91.000 TRP6 82 1.020 7.085 -26.388 -13.486 -99.200 -91.000 HIS 83 0.900 6.717 -20.082 -17.518 -99.200 -91.000 PHE 84 1.000 2.746 -14.795 -12.924 -99.200 -91.000 PHE 87 1.000 8.630 -15.781 -13.336 -99.200 -91.000 TYR 89 0.840 11.214 -24.572 -5.906 -99.200 -91.000 HIS 94 0.900 22.307 -21.172 -8.151 -99.200 -91.000 HIS 106 0.900 31.631 -25.417 -15.213 -99.200 -91.000 HIS 107 0.900 34.288 -21.913 -9.183 -99.200 -91.000 HIS 108 0.900 25.704 -16.269 -8.639 -99.200 -91.000 HIS 109 0.900 31.718 -11.905 -11.605 -99.200 -91.000 HIS 110 0.900 30.193 -11.229 -3.922 -99.200 -91.000 HIS 111 0.900 27.412 -7.426 -5.103 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2bA15 MET 1 HA -0.26 -0.02 0.11 -0.75 4.52 3.60 2k2bA15 MET 1 HB2 -0.16 0.04 -0.02 -0.04 2.15 1.97 2k2bA15 MET 1 HB3 -0.14 -0.25 0.15 -0.04 2.03 1.74 2k2bA15 MET 1 HG2 -0.11 0.01 0.04 -0.04 2.63 2.52 2k2bA15 MET 1 HG3 -0.11 0.02 0.02 -0.04 2.56 2.44 2k2bA15 MET 1 HE3 -0.07 0.00 -0.02 -0.04 2.10 1.98 2k2bA15 SER 2 H -0.17 0.11 0.07 -0.55 8.46 7.92 2k2bA15 SER 2 HA -0.14 0.03 0.38 -0.75 4.49 4.00 2k2bA15 SER 2 HB2 0.05 -0.09 0.07 -0.04 3.95 3.94 2k2bA15 SER 2 HB3 -0.02 0.12 0.14 -0.04 3.93 4.13 2k2bA15 TRP 3 H 0.28 0.19 0.23 -0.55 7.97 8.12 2k2bA15 TRP 3 HA -0.00 0.15 0.41 -0.75 4.62 4.42 2k2bA15 TRP 3 HB2 -0.00 -0.02 0.09 -0.04 3.23 3.26 2k2bA15 TRP 3 HB3 -0.01 -0.00 0.07 -0.04 3.23 3.25 2k2bA15 TRP 3 HD1 -0.05 -0.02 0.03 -0.04 7.22 7.13 2k2bA15 TRP 3 HE1 -0.03 0.00 0.01 -0.04 10.20 10.14 2k2bA15 TRP 3 HE3 -0.00 -0.11 0.10 -0.04 7.59 7.54 2k2bA15 TRP 3 HZ2 -0.01 -0.00 0.00 -0.04 7.44 7.39 2k2bA15 TRP 3 HZ3 -0.00 -0.02 -0.00 -0.04 7.13 7.07 2k2bA15 TRP 3 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.13 2k2bA15 MET 4 H 0.20 0.05 -0.32 -0.55 8.47 7.85 2k2bA15 MET 4 HA 0.12 0.04 0.39 -0.75 4.52 4.31 2k2bA15 MET 4 HB2 0.09 -0.07 0.15 -0.04 2.15 2.28 2k2bA15 MET 4 HB3 0.08 0.12 0.07 -0.04 2.03 2.26 2k2bA15 MET 4 HG2 0.10 0.03 0.03 -0.04 2.63 2.74 2k2bA15 MET 4 HG3 0.15 -0.10 0.06 -0.04 2.56 2.64 2k2bA15 MET 4 HE3 0.08 0.01 0.01 -0.04 2.10 2.16 2k2bA15 GLN 5 H 0.06 0.09 -0.05 -0.55 8.47 8.03 2k2bA15 GLN 5 HA 0.07 0.10 0.44 -0.75 4.36 4.22 2k2bA15 GLN 5 HB2 0.04 -0.02 -0.09 -0.04 2.15 2.04 2k2bA15 GLN 5 HB3 0.01 0.06 0.02 -0.04 2.02 2.06 2k2bA15 GLN 5 HG2 -0.00 0.01 -0.08 -0.04 2.40 2.29 2k2bA15 GLN 5 HG3 0.01 0.05 -0.21 -0.04 2.39 2.19 2k2bA15 GLN 5 HE21 0.04 -0.02 0.10 -0.04 6.97 7.04 2k2bA15 GLN 5 HE22 0.04 0.04 0.01 -0.04 7.69 7.74 2k2bA15 ASN 6 H 0.03 0.32 -0.35 -0.55 8.53 7.99 2k2bA15 ASN 6 HA 0.03 0.05 0.37 -0.75 4.76 4.45 2k2bA15 ASN 6 HB2 -0.09 0.12 -0.01 -0.04 2.88 2.86 2k2bA15 ASN 6 HB3 0.06 0.02 0.12 -0.04 2.79 2.95 2k2bA15 ASN 6 HD21 -0.06 0.02 -0.03 -0.04 7.03 6.92 2k2bA15 ASN 6 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.63 2k2bA15 LEU 7 H 0.14 0.63 -0.17 -0.55 8.37 8.43 2k2bA15 LEU 7 HA 0.35 0.01 0.48 -0.75 4.35 4.45 2k2bA15 LEU 7 HB2 0.14 0.13 0.22 -0.04 1.64 2.09 2k2bA15 LEU 7 HB3 0.23 -0.02 0.05 -0.04 1.64 1.86 2k2bA15 LEU 7 HG 0.19 0.35 0.12 -0.04 1.64 2.26 2k2bA15 LEU 7 HD13 0.14 -0.04 -0.04 -0.04 0.93 0.94 2k2bA15 LEU 7 HD23 0.19 -0.01 0.03 -0.04 0.89 1.05 2k2bA15 LYS 8 H 0.09 0.41 -0.12 -0.55 8.42 8.24 2k2bA15 LYS 8 HA 0.05 -0.01 0.38 -0.75 4.32 3.98 2k2bA15 LYS 8 HB2 0.04 -0.05 0.11 -0.04 1.87 1.93 2k2bA15 LYS 8 HB3 0.06 0.17 0.16 -0.04 1.79 2.13 2k2bA15 LYS 8 HG2 0.06 -0.09 -0.06 -0.04 1.46 1.33 2k2bA15 LYS 8 HG3 0.01 0.10 -0.17 -0.04 1.46 1.36 2k2bA15 LYS 8 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 2k2bA15 LYS 8 HD3 0.03 -0.03 -0.09 -0.04 1.68 1.55 2k2bA15 LYS 8 HE2 -0.14 -0.05 -0.03 -0.04 2.99 2.74 2k2bA15 LYS 8 HE3 -0.04 0.07 0.09 -0.04 2.99 3.07 2k2bA15 ASN 9 H 0.08 0.34 -0.38 -0.55 8.53 8.02 2k2bA15 ASN 9 HA 0.03 0.17 0.78 -0.75 4.76 5.00 2k2bA15 ASN 9 HB2 0.06 0.09 0.16 -0.04 2.88 3.16 2k2bA15 ASN 9 HB3 0.05 -0.08 0.07 -0.04 2.79 2.79 2k2bA15 ASN 9 HD21 0.00 -0.08 0.01 -0.04 7.03 6.93 2k2bA15 ASN 9 HD22 0.01 -0.05 0.01 -0.04 7.74 7.67 2k2bA15 TYR 10 H 0.20 0.45 -0.03 -0.55 8.29 8.37 2k2bA15 TYR 10 HA 0.06 0.03 0.56 -0.75 4.56 4.45 2k2bA15 TYR 10 HB2 0.06 -0.02 0.11 -0.04 3.06 3.17 2k2bA15 TYR 10 HB3 0.07 0.02 0.28 -0.04 2.98 3.32 2k2bA15 TYR 10 HD2 0.07 0.02 0.10 -0.04 7.15 7.30 2k2bA15 TYR 10 HE2 0.07 -0.03 0.01 -0.04 6.85 6.87 2k2bA15 GLN 11 H 0.03 0.44 -1.00 -0.55 8.47 7.38 2k2bA15 GLN 11 HA -0.07 0.11 0.23 -0.75 4.36 3.87 2k2bA15 GLN 11 HB2 0.02 0.31 0.05 -0.04 2.15 2.49 2k2bA15 GLN 11 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 2k2bA15 GLN 11 HG2 0.07 -0.06 0.06 -0.04 2.40 2.43 2k2bA15 GLN 11 HG3 0.03 -0.03 0.12 -0.04 2.39 2.46 2k2bA15 GLN 11 HE21 0.05 0.11 -0.10 -0.04 6.97 6.98 2k2bA15 GLN 11 HE22 0.15 -0.13 -0.10 -0.04 7.69 7.56 2k2bA15 HIS 12 H -0.20 0.24 -0.98 -0.55 8.41 6.93 2k2bA15 HIS 12 HA -0.11 0.11 0.62 -0.75 4.63 4.49 2k2bA15 HIS 12 HB2 -0.08 -0.00 0.03 -0.04 3.26 3.17 2k2bA15 HIS 12 HB3 -0.20 0.02 0.01 -0.04 3.20 2.99 2k2bA15 HIS 12 HD2 -0.03 0.00 0.05 -0.04 6.97 6.95 2k2bA15 HIS 12 HE1 -0.01 -0.03 0.00 -0.04 7.75 7.67 2k2bA15 LEU 13 H -0.41 0.34 -0.01 -0.55 8.37 7.74 2k2bA15 LEU 13 HA -0.24 0.18 0.80 -0.75 4.35 4.34 2k2bA15 LEU 13 HB2 -0.13 0.02 -0.19 -0.04 1.64 1.30 2k2bA15 LEU 13 HB3 -0.27 0.00 -0.02 -0.04 1.64 1.31 2k2bA15 LEU 13 HG -0.03 -0.07 -0.06 -0.04 1.64 1.44 2k2bA15 LEU 13 HD13 -0.08 0.02 0.08 -0.04 0.93 0.91 2k2bA15 LEU 13 HD23 0.13 -0.00 -0.05 -0.04 0.89 0.93 2k2bA15 ARG 14 H -0.11 0.15 0.05 -0.55 8.46 8.00 2k2bA15 ARG 14 HA -0.09 0.18 0.44 -0.75 4.34 4.11 2k2bA15 ARG 14 HB2 -0.08 -0.03 0.21 -0.04 1.90 1.97 2k2bA15 ARG 14 HB3 -0.11 0.06 0.11 -0.04 1.80 1.82 2k2bA15 ARG 14 HG2 -0.23 0.08 -0.05 -0.04 1.67 1.44 2k2bA15 ARG 14 HG3 -0.17 -0.07 -0.02 -0.04 1.67 1.37 2k2bA15 ARG 14 HD2 -0.12 0.05 0.02 -0.04 3.22 3.13 2k2bA15 ARG 14 HD3 -0.15 0.02 0.01 -0.04 3.22 3.06 2k2bA15 ASP 15 H 0.04 0.51 -0.11 -0.55 8.40 8.28 2k2bA15 ASP 15 HA 0.08 0.22 0.91 -0.75 4.63 5.08 2k2bA15 ASP 15 HB2 0.27 0.10 0.15 -0.04 2.71 3.19 2k2bA15 ASP 15 HB3 0.17 -0.12 0.06 -0.04 2.70 2.77 2k2bA15 PRO 16 HA 0.26 0.11 0.28 -0.51 4.44 4.57 2k2bA15 PRO 16 HB2 0.12 -0.01 0.02 -0.04 2.28 2.37 2k2bA15 PRO 16 HB3 -0.04 0.10 0.03 -0.04 2.02 2.08 2k2bA15 PRO 16 HG2 0.07 -0.00 -0.04 -0.04 2.03 2.02 2k2bA15 PRO 16 HG3 0.02 0.11 0.03 -0.04 2.03 2.14 2k2bA15 PRO 16 HD2 0.06 0.05 0.20 -0.04 3.68 3.95 2k2bA15 PRO 16 HD3 0.03 0.45 0.12 -0.04 3.65 4.21 2k2bA15 SER 17 H 0.12 0.15 -0.54 -0.55 8.46 7.64 2k2bA15 SER 17 HA 0.06 0.07 0.29 -0.75 4.49 4.16 2k2bA15 SER 17 HB2 0.09 0.03 0.00 -0.04 3.95 4.03 2k2bA15 SER 17 HB3 0.04 0.02 -0.01 -0.04 3.93 3.93 2k2bA15 GLU 18 H 0.14 0.27 -0.23 -0.55 8.60 8.23 2k2bA15 GLU 18 HA 0.03 0.02 0.45 -0.75 4.29 4.03 2k2bA15 GLU 18 HB2 -0.03 0.05 0.02 -0.04 2.09 2.08 2k2bA15 GLU 18 HB3 0.08 0.05 0.12 -0.04 1.99 2.20 2k2bA15 GLU 18 HG2 0.17 0.19 0.03 -0.04 2.34 2.69 2k2bA15 GLU 18 HG3 -0.15 -0.12 -0.04 -0.04 2.34 1.98 2k2bA15 TYR 19 H 0.27 0.17 -0.26 -0.55 8.29 7.93 2k2bA15 TYR 19 HA -0.11 0.01 0.31 -0.75 4.56 4.01 2k2bA15 TYR 19 HB2 0.03 0.21 0.11 -0.04 3.06 3.37 2k2bA15 TYR 19 HB3 0.06 -0.07 -0.01 -0.04 2.98 2.92 2k2bA15 TYR 19 HD2 0.10 -0.07 0.02 -0.04 7.15 7.16 2k2bA15 TYR 19 HE2 0.18 0.03 -0.09 -0.04 6.85 6.92 2k2bA15 MET 20 H -0.13 0.40 -0.32 -0.55 8.47 7.87 2k2bA15 MET 20 HA -1.15 0.07 0.42 -0.75 4.52 3.10 2k2bA15 MET 20 HB2 -0.04 -0.03 0.05 -0.04 2.15 2.09 2k2bA15 MET 20 HB3 -0.06 0.14 0.14 -0.04 2.03 2.21 2k2bA15 MET 20 HG2 0.07 -0.00 0.02 -0.04 2.63 2.68 2k2bA15 MET 20 HG3 0.05 -0.04 -0.02 -0.04 2.56 2.51 2k2bA15 MET 20 HE3 0.01 0.00 -0.06 -0.04 2.10 2.02 2k2bA15 SER 21 H -0.08 0.42 -0.07 -0.55 8.46 8.18 2k2bA15 SER 21 HA -0.01 0.08 0.44 -0.75 4.49 4.24 2k2bA15 SER 21 HB2 0.01 0.04 0.10 -0.04 3.95 4.06 2k2bA15 SER 21 HB3 0.03 -0.05 0.07 -0.04 3.93 3.93 2k2bA15 GLN 22 H -0.15 0.36 -0.42 -0.55 8.47 7.71 2k2bA15 GLN 22 HA -0.13 -0.01 0.39 -0.75 4.36 3.86 2k2bA15 GLN 22 HB2 -0.22 0.09 -0.07 -0.04 2.15 1.91 2k2bA15 GLN 22 HB3 -0.27 -0.00 0.03 -0.04 2.02 1.74 2k2bA15 GLN 22 HG2 -0.70 -0.05 -0.20 -0.04 2.40 1.42 2k2bA15 GLN 22 HG3 -1.07 -0.02 -0.11 -0.04 2.39 1.15 2k2bA15 GLN 22 HE21 -0.12 0.00 -0.12 -0.04 6.97 6.70 2k2bA15 GLN 22 HE22 -0.53 -0.01 -0.14 -0.04 7.69 6.97 2k2bA15 VAL 23 H -0.20 0.60 -0.16 -0.55 8.24 7.93 2k2bA15 VAL 23 HA 0.02 -0.02 0.97 -0.75 4.13 4.34 2k2bA15 VAL 23 HB 0.14 0.16 0.19 -0.04 2.12 2.56 2k2bA15 VAL 23 HG13 0.10 -0.17 0.00 -0.04 0.97 0.86 2k2bA15 VAL 23 HG23 0.09 -0.01 -0.11 -0.04 0.95 0.88 2k2bA15 TYR 24 H 0.16 0.09 0.07 -0.55 8.29 8.06 2k2bA15 TYR 24 HA 0.04 0.24 0.60 -0.75 4.56 4.69 2k2bA15 TYR 24 HB2 0.02 0.07 0.02 -0.04 3.06 3.13 2k2bA15 TYR 24 HB3 0.03 -0.12 0.04 -0.04 2.98 2.89 2k2bA15 TYR 24 HD2 0.03 -0.03 -0.09 -0.04 7.15 7.02 2k2bA15 TYR 24 HE2 0.02 0.10 -0.11 -0.04 6.85 6.82 2k2bA15 GLY 25 H 0.07 -0.21 -0.07 -0.55 8.43 7.67 2k2bA15 GLY 25 HA2 -0.11 0.06 0.30 -0.51 4.01 3.76 2k2bA15 GLY 25 HA3 -0.03 0.12 0.37 -0.51 4.01 3.97 2k2bA15 ASP 26 H -0.09 0.55 0.24 -0.55 8.40 8.55 2k2bA15 ASP 26 HA -0.10 0.25 0.83 -0.75 4.63 4.86 2k2bA15 ASP 26 HB2 -0.13 -0.06 0.26 -0.04 2.71 2.74 2k2bA15 ASP 26 HB3 -0.09 -0.14 0.09 -0.04 2.70 2.52 2k2bA15 PRO 27 HA -0.05 0.18 0.41 -0.51 4.44 4.47 2k2bA15 PRO 27 HB2 -0.13 0.01 -0.02 -0.04 2.28 2.10 2k2bA15 PRO 27 HB3 0.02 0.11 0.11 -0.04 2.02 2.22 2k2bA15 PRO 27 HG2 -0.08 -0.06 0.12 -0.04 2.03 1.97 2k2bA15 PRO 27 HG3 -0.05 0.10 0.11 -0.04 2.03 2.15 2k2bA15 PRO 27 HD2 -0.09 0.04 0.34 -0.04 3.68 3.93 2k2bA15 PRO 27 HD3 -0.08 0.41 0.20 -0.04 3.65 4.14 2k2bA15 LEU 28 H -0.11 0.18 -0.19 -0.55 8.37 7.70 2k2bA15 LEU 28 HA -0.13 0.09 0.40 -0.75 4.35 3.95 2k2bA15 LEU 28 HB2 0.08 -0.01 0.03 -0.04 1.64 1.71 2k2bA15 LEU 28 HB3 0.32 0.05 0.02 -0.04 1.64 1.98 2k2bA15 LEU 28 HG -0.01 0.02 0.02 -0.04 1.64 1.63 2k2bA15 LEU 28 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.85 2k2bA15 LEU 28 HD23 0.03 0.02 0.01 -0.04 0.89 0.90 2k2bA15 ALA 29 H -0.09 0.23 -0.53 -0.55 8.40 7.46 2k2bA15 ALA 29 HA -0.10 0.11 0.27 -0.75 4.34 3.87 2k2bA15 ALA 29 HB3 -0.62 0.01 -0.16 -0.04 1.41 0.59 2k2bA15 TYR 30 H -0.09 0.35 -0.09 -0.55 8.29 7.91 2k2bA15 TYR 30 HA 0.15 0.04 0.46 -0.75 4.56 4.46 2k2bA15 TYR 30 HB2 0.25 -0.07 0.02 -0.04 3.06 3.23 2k2bA15 TYR 30 HB3 0.11 0.01 0.06 -0.04 2.98 3.12 2k2bA15 TYR 30 HD2 0.03 -0.05 -0.19 -0.04 7.15 6.89 2k2bA15 TYR 30 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 2k2bA15 LEU 31 H -0.65 0.36 -0.34 -0.55 8.37 7.20 2k2bA15 LEU 31 HA -0.17 0.04 0.45 -0.75 4.35 3.92 2k2bA15 LEU 31 HB2 -0.50 0.21 0.10 -0.04 1.64 1.40 2k2bA15 LEU 31 HB3 -0.24 -0.01 0.13 -0.04 1.64 1.48 2k2bA15 LEU 31 HG -0.13 -0.02 -0.05 -0.04 1.64 1.40 2k2bA15 LEU 31 HD13 -0.09 -0.01 -0.22 -0.04 0.93 0.57 2k2bA15 LEU 31 HD23 -0.08 -0.01 0.00 -0.04 0.89 0.77 2k2bA15 GLN 32 H -0.18 0.70 -0.07 -0.55 8.47 8.36 2k2bA15 GLN 32 HA -0.16 0.04 0.45 -0.75 4.36 3.94 2k2bA15 GLN 32 HB2 -0.26 0.17 0.18 -0.04 2.15 2.20 2k2bA15 GLN 32 HB3 -0.21 -0.11 0.03 -0.04 2.02 1.70 2k2bA15 GLN 32 HG2 -0.17 0.14 0.14 -0.04 2.40 2.48 2k2bA15 GLN 32 HG3 -0.56 -0.01 0.06 -0.04 2.39 1.84 2k2bA15 GLN 32 HE21 -0.15 0.02 0.00 -0.04 6.97 6.81 2k2bA15 GLN 32 HE22 -0.05 -0.01 -0.02 -0.04 7.69 7.57 2k2bA15 GLU 33 H -0.08 0.51 -0.23 -0.55 8.60 8.25 2k2bA15 GLU 33 HA -0.56 -0.13 0.43 -0.75 4.29 3.28 2k2bA15 GLU 33 HB2 0.23 0.07 0.09 -0.04 2.09 2.44 2k2bA15 GLU 33 HB3 0.11 0.10 0.14 -0.04 1.99 2.30 2k2bA15 GLU 33 HG2 0.12 0.04 -0.04 -0.04 2.34 2.41 2k2bA15 GLU 33 HG3 0.11 0.07 -0.19 -0.04 2.34 2.29 2k2bA15 THR 34 H -0.15 0.66 -0.20 -0.55 8.28 8.04 2k2bA15 THR 34 HA -0.29 -0.01 0.36 -0.75 4.39 3.70 2k2bA15 THR 34 HB -0.13 0.16 0.14 -0.04 4.32 4.45 2k2bA15 THR 34 HG23 -0.13 -0.02 -0.10 -0.04 1.22 0.93 2k2bA15 THR 35 H -0.15 0.32 -0.43 -0.55 8.28 7.48 2k2bA15 THR 35 HA -0.09 0.05 0.51 -0.75 4.39 4.10 2k2bA15 THR 35 HB -0.12 0.07 0.11 -0.04 4.32 4.33 2k2bA15 THR 35 HG23 -0.06 -0.03 -0.01 -0.04 1.22 1.08 2k2bA15 LYS 36 H -0.22 0.32 -0.17 -0.55 8.42 7.80 2k2bA15 LYS 36 HA -0.08 0.12 0.66 -0.75 4.32 4.27 2k2bA15 LYS 36 HB2 -0.79 0.02 0.09 -0.04 1.87 1.15 2k2bA15 LYS 36 HB3 -0.36 -0.17 -0.15 -0.04 1.79 1.07 2k2bA15 LYS 36 HG2 -0.04 -0.17 -0.06 -0.04 1.46 1.14 2k2bA15 LYS 36 HG3 -0.03 0.02 -0.06 -0.04 1.46 1.34 2k2bA15 LYS 36 HD2 -0.11 0.04 -0.32 -0.04 1.69 1.26 2k2bA15 LYS 36 HD3 -0.24 0.28 -0.02 -0.04 1.68 1.66 2k2bA15 LYS 36 HE2 -0.06 0.02 -0.06 -0.04 2.99 2.84 2k2bA15 LYS 36 HE3 0.02 -0.08 -0.11 -0.04 2.99 2.78 2k2bA15 PHE 37 H -0.17 0.22 0.20 -0.55 8.34 8.04 2k2bA15 PHE 37 HA 0.02 -0.06 0.32 -0.75 4.62 4.15 2k2bA15 PHE 37 HB2 -0.05 0.08 -0.26 -0.04 3.15 2.88 2k2bA15 PHE 37 HB3 -0.03 0.19 0.30 -0.04 3.06 3.48 2k2bA15 PHE 37 HD2 0.07 0.01 0.01 -0.04 7.28 7.33 2k2bA15 PHE 37 HE2 0.07 -0.03 -0.03 -0.04 7.38 7.36 2k2bA15 PHE 37 HZ -0.04 0.01 -0.02 -0.04 7.32 7.23 2k2bA15 VAL 38 H -0.06 0.01 0.03 -0.55 8.24 7.66 2k2bA15 VAL 38 HA -0.13 -0.09 0.29 -0.75 4.13 3.44 2k2bA15 VAL 38 HB -0.26 0.22 0.01 -0.04 2.12 2.05 2k2bA15 VAL 38 HG13 -0.52 -0.03 -0.23 -0.04 0.97 0.15 2k2bA15 VAL 38 HG23 -0.13 -0.04 -0.04 -0.04 0.95 0.70 2k2bA15 THR 39 H 0.51 -0.05 -0.07 -0.55 8.28 8.13 2k2bA15 THR 39 HA 0.10 0.25 0.77 -0.75 4.39 4.76 2k2bA15 THR 39 HB 0.14 0.01 -0.03 -0.04 4.32 4.39 2k2bA15 THR 39 HG23 0.05 0.03 -0.43 -0.04 1.22 0.82 2k2bA15 GLU 40 H 0.62 0.14 0.13 -0.55 8.60 8.95 2k2bA15 GLU 40 HA 0.18 0.26 0.91 -0.75 4.29 4.89 2k2bA15 GLU 40 HB2 0.15 0.07 -0.17 -0.04 2.09 2.11 2k2bA15 GLU 40 HB3 0.09 -0.13 -0.01 -0.04 1.99 1.89 2k2bA15 GLU 40 HG2 0.09 0.17 -0.02 -0.04 2.34 2.53 2k2bA15 GLU 40 HG3 0.06 0.07 -0.02 -0.04 2.34 2.41 2k2bA15 ARG 41 H -0.14 0.29 0.15 -0.55 8.46 8.20 2k2bA15 ARG 41 HA -1.32 0.06 0.40 -0.75 4.34 2.72 2k2bA15 ARG 41 HB2 -0.27 0.07 0.06 -0.04 1.90 1.72 2k2bA15 ARG 41 HB3 -0.36 0.06 0.10 -0.04 1.80 1.56 2k2bA15 ARG 41 HG2 -0.09 -0.04 0.09 -0.04 1.67 1.60 2k2bA15 ARG 41 HG3 -0.09 0.03 -0.16 -0.04 1.67 1.41 2k2bA15 ARG 41 HD2 -0.05 0.05 -0.01 -0.04 3.22 3.17 2k2bA15 ARG 41 HD3 -0.05 0.02 0.03 -0.04 3.22 3.17 2k2bA15 GLU 42 H -0.08 0.04 -0.37 -0.55 8.60 7.65 2k2bA15 GLU 42 HA 0.01 0.09 0.37 -0.75 4.29 4.01 2k2bA15 GLU 42 HB2 0.03 0.02 0.05 -0.04 2.09 2.14 2k2bA15 GLU 42 HB3 0.08 -0.06 -0.05 -0.04 1.99 1.92 2k2bA15 GLU 42 HG2 0.04 0.04 -0.26 -0.04 2.34 2.12 2k2bA15 GLU 42 HG3 0.04 0.02 0.02 -0.04 2.34 2.37 2k2bA15 TYR 43 H -0.11 0.38 -0.40 -0.55 8.29 7.61 2k2bA15 TYR 43 HA -0.57 0.23 0.92 -0.75 4.56 4.38 2k2bA15 TYR 43 HB2 -0.28 -0.01 -0.01 -0.04 3.06 2.72 2k2bA15 TYR 43 HB3 -0.11 -0.00 -0.07 -0.04 2.98 2.75 2k2bA15 TYR 43 HD2 0.09 0.01 -0.14 -0.04 7.15 7.07 2k2bA15 TYR 43 HE2 0.21 -0.23 0.02 -0.04 6.85 6.80 2k2bA15 TYR 44 H -0.59 0.13 0.07 -0.55 8.29 7.35 2k2bA15 TYR 44 HA 0.11 0.24 0.95 -0.75 4.56 5.11 2k2bA15 TYR 44 HB2 0.22 0.08 0.15 -0.04 3.06 3.47 2k2bA15 TYR 44 HB3 -0.24 -0.04 -0.06 -0.04 2.98 2.60 2k2bA15 TYR 44 HD2 -0.56 0.04 -0.02 -0.04 7.15 6.57 2k2bA15 TYR 44 HE2 0.14 -0.07 -0.23 -0.04 6.85 6.65 2k2bA15 GLU 45 H 0.05 0.34 -0.11 -0.55 8.60 8.34 2k2bA15 GLU 45 HA 0.00 0.07 0.72 -0.75 4.29 4.33 2k2bA15 GLU 45 HB2 -0.08 -0.09 0.07 -0.04 2.09 1.94 2k2bA15 GLU 45 HB3 0.07 -0.06 0.12 -0.04 1.99 2.07 2k2bA15 GLU 45 HG2 0.02 0.06 -0.16 -0.04 2.34 2.22 2k2bA15 GLU 45 HG3 -0.01 0.05 0.07 -0.04 2.34 2.41 2k2bA15 ASP 46 H 0.22 0.07 0.01 -0.55 8.40 8.15 2k2bA15 ASP 46 HA 0.06 0.34 0.80 -0.75 4.63 5.07 2k2bA15 ASP 46 HB2 -0.11 -0.05 0.04 -0.04 2.71 2.55 2k2bA15 ASP 46 HB3 -0.11 -0.00 0.14 -0.04 2.70 2.69 2k2bA15 PHE 47 H 0.39 0.01 -0.35 -0.55 8.34 7.84 2k2bA15 PHE 47 HA -0.10 0.08 0.72 -0.75 4.62 4.56 2k2bA15 PHE 47 HB2 -0.09 0.11 0.19 -0.04 3.15 3.31 2k2bA15 PHE 47 HB3 -0.29 -0.15 -0.03 -0.04 3.06 2.55 2k2bA15 PHE 47 HD2 -0.06 -0.24 -0.26 -0.04 7.28 6.68 2k2bA15 PHE 47 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.27 2k2bA15 PHE 47 HZ -0.01 0.00 0.01 -0.04 7.32 7.28 2k2bA15 GLY 48 H -0.12 0.04 0.13 -0.55 8.43 7.93 2k2bA15 GLY 48 HA2 0.09 0.26 0.09 -0.51 4.01 3.95 2k2bA15 GLY 48 HA3 -0.03 0.03 0.09 -0.51 4.01 3.58 2k2bA15 TYR 49 H -0.08 0.33 0.15 -0.55 8.29 8.15 2k2bA15 TYR 49 HA -0.11 0.05 0.73 -0.75 4.56 4.48 2k2bA15 TYR 49 HB2 -0.53 0.06 0.23 -0.04 3.06 2.78 2k2bA15 TYR 49 HB3 -0.33 0.05 0.04 -0.04 2.98 2.70 2k2bA15 TYR 49 HD2 -1.09 0.03 -0.01 -0.04 7.15 6.04 2k2bA15 TYR 49 HE2 -0.41 0.02 -0.13 -0.04 6.85 6.30 2k2bA15 GLY 50 H 0.05 0.11 0.19 -0.55 8.43 8.24 2k2bA15 GLY 50 HA2 0.11 -0.12 0.44 -0.51 4.01 3.93 2k2bA15 GLY 50 HA3 0.12 0.06 0.60 -0.51 4.01 4.27 2k2bA15 GLU 51 H 0.12 0.11 0.27 -0.55 8.60 8.56 2k2bA15 GLU 51 HA 0.07 0.29 0.68 -0.75 4.29 4.58 2k2bA15 GLU 51 HB2 0.07 -0.02 0.11 -0.04 2.09 2.22 2k2bA15 GLU 51 HB3 0.05 0.10 0.09 -0.04 1.99 2.19 2k2bA15 GLU 51 HG2 0.08 0.07 -0.07 -0.04 2.34 2.38 2k2bA15 GLU 51 HG3 0.10 -0.10 -0.18 -0.04 2.34 2.12 2k2bA15 CYS 52 H 0.17 0.26 0.11 -0.55 8.50 8.50 2k2bA15 CYS 52 HA 0.14 0.26 0.47 -0.75 4.58 4.69 2k2bA15 CYS 52 HB2 0.42 -0.07 0.28 -0.04 2.97 3.56 2k2bA15 CYS 52 HB3 0.36 -0.01 0.11 -0.04 2.97 3.39 2k2bA15 PHE 53 H 0.44 0.17 -0.02 -0.55 8.34 8.38 2k2bA15 PHE 53 HA 0.08 0.27 0.68 -0.75 4.62 4.90 2k2bA15 PHE 53 HB2 0.10 -0.66 0.27 -0.04 3.15 2.82 2k2bA15 PHE 53 HB3 0.09 0.17 0.04 -0.04 3.06 3.32 2k2bA15 PHE 53 HD2 0.21 -0.00 -0.11 -0.04 7.28 7.33 2k2bA15 PHE 53 HE2 0.36 0.09 -0.07 -0.04 7.38 7.72 2k2bA15 PHE 53 HZ 0.34 -0.12 -0.29 -0.04 7.32 7.21 2k2bA15 ASN 54 H 0.11 0.33 -0.94 -0.55 8.53 7.49 2k2bA15 ASN 54 HA 0.03 0.12 0.54 -0.75 4.76 4.69 2k2bA15 ASN 54 HB2 0.02 -0.13 -0.40 -0.04 2.88 2.33 2k2bA15 ASN 54 HB3 0.04 0.13 -0.24 -0.04 2.79 2.68 2k2bA15 ASN 54 HD21 -0.02 0.08 -0.04 -0.04 7.03 7.01 2k2bA15 ASN 54 HD22 -0.06 -0.03 -0.11 -0.04 7.74 7.50 2k2bA15 SER 55 H -0.01 0.08 0.02 -0.55 8.46 8.00 2k2bA15 SER 55 HA -0.01 0.13 0.53 -0.75 4.49 4.38 2k2bA15 SER 55 HB2 -0.15 0.02 0.01 -0.04 3.95 3.79 2k2bA15 SER 55 HB3 -0.12 -0.07 0.13 -0.04 3.93 3.83 2k2bA15 THR 56 H -0.04 0.09 0.13 -0.55 8.28 7.92 2k2bA15 THR 56 HA 0.02 -0.01 0.32 -0.75 4.39 3.98 2k2bA15 THR 56 HB 0.02 0.04 0.13 -0.04 4.32 4.48 2k2bA15 THR 56 HG23 0.03 -0.00 0.07 -0.04 1.22 1.28 2k2bA15 GLU 57 H 0.06 -0.10 0.18 -0.55 8.60 8.20 2k2bA15 GLU 57 HA 0.04 0.19 0.80 -0.75 4.29 4.57 2k2bA15 GLU 57 HB2 -0.02 0.11 -0.25 -0.04 2.09 1.89 2k2bA15 GLU 57 HB3 0.06 -0.04 -0.08 -0.04 1.99 1.89 2k2bA15 GLU 57 HG2 -0.13 0.05 -0.04 -0.04 2.34 2.19 2k2bA15 GLU 57 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.22 2k2bA15 SER 58 H 0.14 -0.07 0.07 -0.55 8.46 8.06 2k2bA15 SER 58 HA 0.14 0.18 0.73 -0.75 4.49 4.79 2k2bA15 SER 58 HB2 0.27 -0.00 -0.04 -0.04 3.95 4.13 2k2bA15 SER 58 HB3 0.09 -0.08 -0.11 -0.04 3.93 3.79 2k2bA15 GLU 59 H 0.00 0.26 0.16 -0.55 8.60 8.48 2k2bA15 GLU 59 HA 0.03 0.10 0.36 -0.75 4.29 4.03 2k2bA15 GLU 59 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 2k2bA15 GLU 59 HB3 0.02 0.05 0.10 -0.04 1.99 2.12 2k2bA15 GLU 59 HG2 -0.05 -0.02 0.11 -0.04 2.34 2.34 2k2bA15 GLU 59 HG3 -0.04 0.04 -0.14 -0.04 2.34 2.16 2k2bA15 VAL 60 H -0.04 0.01 -0.42 -0.55 8.24 7.24 2k2bA15 VAL 60 HA -0.01 0.20 0.74 -0.75 4.13 4.30 2k2bA15 VAL 60 HB -0.04 0.01 -0.02 -0.04 2.12 2.03 2k2bA15 VAL 60 HG13 -0.01 0.01 0.02 -0.04 0.97 0.95 2k2bA15 VAL 60 HG23 -0.05 -0.01 -0.07 -0.04 0.95 0.78 2k2bA15 GLN 61 H 0.02 0.33 -0.49 -0.55 8.47 7.78 2k2bA15 GLN 61 HA 0.04 0.05 0.32 -0.75 4.36 4.01 2k2bA15 GLN 61 HB2 0.02 0.32 0.20 -0.04 2.15 2.64 2k2bA15 GLN 61 HB3 0.03 -0.14 0.25 -0.04 2.02 2.11 2k2bA15 GLN 61 HG2 0.02 -0.02 0.04 -0.04 2.40 2.40 2k2bA15 GLN 61 HG3 0.01 0.02 -0.23 -0.04 2.39 2.14 2k2bA15 GLN 61 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2k2bA15 GLN 61 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 2k2bA15 CYS 62 H 0.05 0.16 0.17 -0.55 8.50 8.34 2k2bA15 CYS 62 HA 0.11 -0.08 0.48 -0.75 4.58 4.34 2k2bA15 CYS 62 HB2 0.09 0.09 0.19 -0.04 2.97 3.30 2k2bA15 CYS 62 HB3 0.08 0.07 0.15 -0.04 2.97 3.23 2k2bA15 GLU 63 H 0.17 0.10 0.24 -0.55 8.60 8.56 2k2bA15 GLU 63 HA 0.11 0.04 0.25 -0.75 4.29 3.94 2k2bA15 GLU 63 HB2 0.20 0.19 0.19 -0.04 2.09 2.63 2k2bA15 GLU 63 HB3 0.17 0.00 0.25 -0.04 1.99 2.37 2k2bA15 GLU 63 HG2 0.14 -0.20 0.19 -0.04 2.34 2.43 2k2bA15 GLU 63 HG3 0.10 0.11 -0.09 -0.04 2.34 2.43 2k2bA15 LEU 64 H 0.17 0.02 -0.87 -0.55 8.37 7.13 2k2bA15 LEU 64 HA -0.32 0.11 0.55 -0.75 4.35 3.93 2k2bA15 LEU 64 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.61 2k2bA15 LEU 64 HB3 -0.02 0.02 0.01 -0.04 1.64 1.60 2k2bA15 LEU 64 HG -0.12 0.02 0.02 -0.04 1.64 1.52 2k2bA15 LEU 64 HD13 -0.10 0.00 -0.09 -0.04 0.93 0.71 2k2bA15 LEU 64 HD23 -0.52 -0.01 0.10 -0.04 0.89 0.42 2k2bA15 ILE 65 H 0.03 0.46 0.02 -0.55 8.25 8.21 2k2bA15 ILE 65 HA -0.02 0.13 0.71 -0.75 4.18 4.24 2k2bA15 ILE 65 HB 0.01 0.20 0.09 -0.04 1.89 2.15 2k2bA15 ILE 65 HG12 0.00 -0.08 0.00 -0.04 1.49 1.37 2k2bA15 ILE 65 HG13 -0.00 -0.01 0.03 -0.04 1.21 1.19 2k2bA15 ILE 65 HG23 -0.01 -0.02 -0.01 -0.04 0.93 0.85 2k2bA15 ILE 65 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 2k2bA15 THR 66 H 0.04 -0.04 -0.15 -0.55 8.28 7.58 2k2bA15 THR 66 HA 0.00 0.10 0.50 -0.75 4.39 4.24 2k2bA15 THR 66 HB 0.03 -0.09 0.10 -0.04 4.32 4.31 2k2bA15 THR 66 HG23 -0.05 -0.02 -0.06 -0.04 1.22 1.06 2k2bA15 GLY 67 H 0.12 0.17 0.13 -0.55 8.43 8.30 2k2bA15 GLY 67 HA2 0.08 0.07 0.49 -0.51 4.01 4.13 2k2bA15 GLY 67 HA3 0.15 0.01 0.35 -0.51 4.01 4.02 2k2bA15 GLU 68 H 0.19 0.12 -0.01 -0.55 8.60 8.36 2k2bA15 GLU 68 HA 0.06 0.27 0.85 -0.75 4.29 4.70 2k2bA15 GLU 68 HB2 0.09 -0.20 0.17 -0.04 2.09 2.11 2k2bA15 GLU 68 HB3 0.05 -0.00 0.05 -0.04 1.99 2.04 2k2bA15 GLU 68 HG2 0.06 0.03 -0.38 -0.04 2.34 2.01 2k2bA15 GLU 68 HG3 0.05 -0.16 -0.01 -0.04 2.34 2.17 2k2bA15 PHE 69 H -0.07 0.36 0.00 -0.55 8.34 8.08 2k2bA15 PHE 69 HA -0.00 0.01 0.37 -0.75 4.62 4.25 2k2bA15 PHE 69 HB2 0.01 0.02 -0.06 -0.04 3.15 3.08 2k2bA15 PHE 69 HB3 -0.00 0.11 -0.11 -0.04 3.06 3.01 2k2bA15 PHE 69 HD2 0.03 -0.07 -0.34 -0.04 7.28 6.86 2k2bA15 PHE 69 HE2 0.04 0.03 -0.36 -0.04 7.38 7.04 2k2bA15 PHE 69 HZ 0.04 -0.09 -0.15 -0.04 7.32 7.08 2k2bA15 ASP 70 H 0.05 0.21 0.08 -0.55 8.40 8.20 2k2bA15 ASP 70 HA -0.12 0.30 0.91 -0.75 4.63 4.96 2k2bA15 ASP 70 HB2 -0.07 0.07 -0.09 -0.04 2.71 2.58 2k2bA15 ASP 70 HB3 -0.03 -0.03 0.07 -0.04 2.70 2.67 2k2bA15 PRO 71 HA 0.02 0.10 0.25 -0.51 4.44 4.30 2k2bA15 PRO 71 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.27 2k2bA15 PRO 71 HB3 0.03 0.05 0.04 -0.04 2.02 2.10 2k2bA15 PRO 71 HG2 -0.02 0.02 0.01 -0.04 2.03 2.01 2k2bA15 PRO 71 HG3 -0.00 0.10 0.04 -0.04 2.03 2.12 2k2bA15 PRO 71 HD2 -0.05 0.09 0.21 -0.04 3.68 3.88 2k2bA15 PRO 71 HD3 -0.05 0.22 0.14 -0.04 3.65 3.92 2k2bA15 LYS 72 H -0.03 0.06 -0.41 -0.55 8.42 7.48 2k2bA15 LYS 72 HA -0.08 0.19 0.65 -0.75 4.32 4.33 2k2bA15 LYS 72 HB2 -0.03 -0.01 -0.02 -0.04 1.87 1.77 2k2bA15 LYS 72 HB3 -0.02 0.03 0.08 -0.04 1.79 1.83 2k2bA15 LYS 72 HG2 -0.02 -0.07 -0.04 -0.04 1.46 1.29 2k2bA15 LYS 72 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.41 2k2bA15 LYS 72 HD2 -0.03 0.06 -0.14 -0.04 1.69 1.54 2k2bA15 LYS 72 HD3 -0.00 0.00 -0.06 -0.04 1.68 1.58 2k2bA15 LYS 72 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2k2bA15 LYS 72 HE3 -0.00 0.02 0.04 -0.04 2.99 3.01 2k2bA15 LEU 73 H -0.03 0.26 -0.28 -0.55 8.37 7.76 2k2bA15 LEU 73 HA -0.03 0.13 0.53 -0.75 4.35 4.22 2k2bA15 LEU 73 HB2 -0.00 0.07 0.10 -0.04 1.64 1.76 2k2bA15 LEU 73 HB3 -0.00 0.03 0.13 -0.04 1.64 1.76 2k2bA15 LEU 73 HG -0.01 -0.04 -0.02 -0.04 1.64 1.53 2k2bA15 LEU 73 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.86 2k2bA15 LEU 73 HD23 -0.02 -0.03 -0.17 -0.04 0.89 0.63 2k2bA15 LEU 74 H -0.10 0.15 -0.68 -0.55 8.37 7.19 2k2bA15 LEU 74 HA -0.07 0.26 0.90 -0.75 4.35 4.68 2k2bA15 LEU 74 HB2 -0.15 0.03 0.05 -0.04 1.64 1.53 2k2bA15 LEU 74 HB3 -0.10 0.00 -0.10 -0.04 1.64 1.40 2k2bA15 LEU 74 HG -0.10 0.05 -0.09 -0.04 1.64 1.46 2k2bA15 LEU 74 HD13 -0.19 -0.02 -0.13 -0.04 0.93 0.54 2k2bA15 LEU 74 HD23 -0.11 -0.04 -0.06 -0.04 0.89 0.65 2k2bA15 PRO 75 HA -0.08 0.09 0.48 -0.51 4.44 4.42 2k2bA15 PRO 75 HB2 0.02 0.00 -0.07 -0.04 2.28 2.20 2k2bA15 PRO 75 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 2k2bA15 PRO 75 HG2 -0.03 -0.04 0.00 -0.04 2.03 1.91 2k2bA15 PRO 75 HG3 -0.00 0.09 0.05 -0.04 2.03 2.12 2k2bA15 PRO 75 HD2 -0.09 0.08 0.22 -0.04 3.68 3.85 2k2bA15 PRO 75 HD3 -0.04 0.23 0.19 -0.04 3.65 3.99 2k2bA15 TYR 76 H 0.18 0.14 0.10 -0.55 8.29 8.17 2k2bA15 TYR 76 HA -0.01 0.12 0.44 -0.75 4.56 4.36 2k2bA15 TYR 76 HB2 0.00 -0.01 0.22 -0.04 3.06 3.23 2k2bA15 TYR 76 HB3 0.00 -0.03 0.05 -0.04 2.98 2.96 2k2bA15 TYR 76 HD2 0.00 -0.04 0.04 -0.04 7.15 7.12 2k2bA15 TYR 76 HE2 0.00 0.00 0.00 -0.04 6.85 6.82 2k2bA15 ASP 77 H -0.00 0.42 0.21 -0.55 8.40 8.49 2k2bA15 ASP 77 HA 0.05 0.17 0.73 -0.75 4.63 4.82 2k2bA15 ASP 77 HB2 -0.03 0.05 0.12 -0.04 2.71 2.80 2k2bA15 ASP 77 HB3 -0.00 -0.11 0.04 -0.04 2.70 2.59 2k2bA15 LYS 78 H 0.04 0.23 0.06 -0.55 8.42 8.20 2k2bA15 LYS 78 HA 0.08 0.10 0.18 -0.75 4.32 3.92 2k2bA15 LYS 78 HB2 0.02 0.06 0.13 -0.04 1.87 2.03 2k2bA15 LYS 78 HB3 0.00 -0.05 0.15 -0.04 1.79 1.85 2k2bA15 LYS 78 HG2 -0.07 0.01 -0.12 -0.04 1.46 1.25 2k2bA15 LYS 78 HG3 0.00 0.02 0.01 -0.04 1.46 1.46 2k2bA15 LYS 78 HD2 -0.06 0.00 -0.00 -0.04 1.69 1.59 2k2bA15 LYS 78 HD3 -0.08 0.03 -0.01 -0.04 1.68 1.57 2k2bA15 LYS 78 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 2k2bA15 LYS 78 HE3 -0.03 0.03 0.01 -0.04 2.99 2.95 2k2bA15 ARG 79 H 0.03 0.12 -0.01 -0.55 8.46 8.05 2k2bA15 ARG 79 HA 0.14 0.09 0.40 -0.75 4.34 4.22 2k2bA15 ARG 79 HB2 0.02 -0.00 0.09 -0.04 1.90 1.97 2k2bA15 ARG 79 HB3 0.06 0.08 -0.01 -0.04 1.80 1.89 2k2bA15 ARG 79 HG2 0.02 0.02 0.02 -0.04 1.67 1.68 2k2bA15 ARG 79 HG3 -0.00 -0.07 0.05 -0.04 1.67 1.61 2k2bA15 ARG 79 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 2k2bA15 ARG 79 HD3 0.03 0.07 0.01 -0.04 3.22 3.29 2k2bA15 LEU 80 H 0.01 0.03 -0.28 -0.55 8.37 7.58 2k2bA15 LEU 80 HA -0.10 0.07 0.37 -0.75 4.35 3.93 2k2bA15 LEU 80 HB2 -0.11 -0.02 0.13 -0.04 1.64 1.60 2k2bA15 LEU 80 HB3 -0.33 0.06 -0.01 -0.04 1.64 1.32 2k2bA15 LEU 80 HG -0.11 0.07 0.01 -0.04 1.64 1.56 2k2bA15 LEU 80 HD13 -0.59 0.02 -0.06 -0.04 0.93 0.27 2k2bA15 LEU 80 HD23 -0.03 -0.04 -0.00 -0.04 0.89 0.77 2k2bA15 ALA 81 H -0.02 0.63 0.07 -0.55 8.40 8.52 2k2bA15 ALA 81 HA -0.09 0.02 0.37 -0.75 4.34 3.88 2k2bA15 ALA 81 HB3 -0.01 0.03 0.07 -0.04 1.41 1.45 2k2bA15 TRP 82 H 0.23 0.43 -0.33 -0.55 7.97 7.76 2k2bA15 TRP 82 HA -0.08 0.00 0.40 -0.75 4.62 4.19 2k2bA15 TRP 82 HB2 -0.03 0.09 0.14 -0.04 3.23 3.38 2k2bA15 TRP 82 HB3 0.01 0.11 0.18 -0.04 3.23 3.49 2k2bA15 TRP 82 HD1 -0.50 0.02 -0.12 -0.04 7.22 6.58 2k2bA15 TRP 82 HE1 -0.18 -0.07 -0.05 -0.04 10.20 9.86 2k2bA15 TRP 82 HE3 -0.07 0.03 0.01 -0.04 7.59 7.52 2k2bA15 TRP 82 HZ2 -0.08 -0.04 -0.03 -0.04 7.44 7.25 2k2bA15 TRP 82 HZ3 -0.08 0.02 -0.01 -0.04 7.13 7.01 2k2bA15 TRP 82 HH2 -0.09 0.02 -0.02 -0.04 7.19 7.06 2k2bA15 HIS 83 H 0.24 0.51 -0.16 -0.55 8.41 8.46 2k2bA15 HIS 83 HA -0.57 -0.01 0.41 -0.75 4.63 3.70 2k2bA15 HIS 83 HB2 -0.19 0.17 0.20 -0.04 3.26 3.39 2k2bA15 HIS 83 HB3 -0.90 -0.06 -0.01 -0.04 3.20 2.19 2k2bA15 HIS 83 HD2 -1.07 -0.03 -0.06 -0.04 6.97 5.76 2k2bA15 HIS 83 HE1 0.18 0.01 -0.06 -0.04 7.75 7.84 2k2bA15 PHE 84 H 0.11 0.51 -0.01 -0.55 8.34 8.40 2k2bA15 PHE 84 HA -0.56 -0.00 0.38 -0.75 4.62 3.68 2k2bA15 PHE 84 HB2 -0.16 0.08 0.09 -0.04 3.15 3.11 2k2bA15 PHE 84 HB3 -0.09 -0.00 -0.06 -0.04 3.06 2.86 2k2bA15 PHE 84 HD2 -0.16 0.08 0.01 -0.04 7.28 7.18 2k2bA15 PHE 84 HE2 -0.16 -0.02 -0.06 -0.04 7.38 7.09 2k2bA15 PHE 84 HZ 0.30 0.02 -0.07 -0.04 7.32 7.53 2k2bA15 LYS 85 H -0.08 0.65 -0.14 -0.55 8.42 8.30 2k2bA15 LYS 85 HA -0.03 -0.01 0.44 -0.75 4.32 3.97 2k2bA15 LYS 85 HB2 -0.10 -0.00 0.10 -0.04 1.87 1.83 2k2bA15 LYS 85 HB3 -0.30 0.20 0.25 -0.04 1.79 1.89 2k2bA15 LYS 85 HG2 -0.40 -0.01 -0.28 -0.04 1.46 0.73 2k2bA15 LYS 85 HG3 -0.14 -0.04 -0.05 -0.04 1.46 1.19 2k2bA15 LYS 85 HD2 -0.10 -0.01 -0.03 -0.04 1.69 1.50 2k2bA15 LYS 85 HD3 -0.46 0.00 0.03 -0.04 1.68 1.22 2k2bA15 LYS 85 HE2 -0.26 -0.00 -0.04 -0.04 2.99 2.65 2k2bA15 LYS 85 HE3 -0.16 -0.02 -0.02 -0.04 2.99 2.75 2k2bA15 GLU 86 H -0.48 0.60 -0.07 -0.55 8.60 8.10 2k2bA15 GLU 86 HA -0.07 -0.01 0.43 -0.75 4.29 3.89 2k2bA15 GLU 86 HB2 -0.59 0.18 0.23 -0.04 2.09 1.87 2k2bA15 GLU 86 HB3 0.04 0.02 0.02 -0.04 1.99 2.03 2k2bA15 GLU 86 HG2 -0.44 -0.17 0.12 -0.04 2.34 1.80 2k2bA15 GLU 86 HG3 -0.14 0.03 0.13 -0.04 2.34 2.32 2k2bA15 PHE 87 H -0.24 0.53 -0.24 -0.55 8.34 7.84 2k2bA15 PHE 87 HA -0.08 0.01 0.48 -0.75 4.62 4.27 2k2bA15 PHE 87 HB2 -0.31 0.20 0.13 -0.04 3.15 3.14 2k2bA15 PHE 87 HB3 -0.46 -0.12 0.03 -0.04 3.06 2.48 2k2bA15 PHE 87 HD2 -0.73 -0.03 -0.09 -0.04 7.28 6.39 2k2bA15 PHE 87 HE2 -0.62 -0.05 -0.07 -0.04 7.38 6.60 2k2bA15 PHE 87 HZ -0.44 -0.11 -0.06 -0.04 7.32 6.67 2k2bA15 CYS 88 H 0.14 0.46 -0.29 -0.55 8.50 8.26 2k2bA15 CYS 88 HA 0.23 0.04 0.70 -0.75 4.58 4.80 2k2bA15 CYS 88 HB2 0.14 0.11 0.09 -0.04 2.97 3.27 2k2bA15 CYS 88 HB3 0.16 -0.07 0.06 -0.04 2.97 3.07 2k2bA15 TYR 89 H 0.21 0.26 -0.06 -0.55 8.29 8.14 2k2bA15 TYR 89 HA 0.01 0.03 0.41 -0.75 4.56 4.26 2k2bA15 TYR 89 HB2 -0.08 0.02 -0.03 -0.04 3.06 2.92 2k2bA15 TYR 89 HB3 -0.06 -0.02 0.14 -0.04 2.98 2.99 2k2bA15 TYR 89 HD2 -0.05 0.02 -0.07 -0.04 7.15 7.01 2k2bA15 TYR 89 HE2 -0.03 -0.01 -0.01 -0.04 6.85 6.76 2k2bA15 LYS 90 H 0.25 0.44 -0.09 -0.55 8.42 8.46 2k2bA15 LYS 90 HA -0.00 -0.06 0.45 -0.75 4.32 3.96 2k2bA15 LYS 90 HB2 0.29 -0.04 0.06 -0.04 1.87 2.14 2k2bA15 LYS 90 HB3 0.03 0.16 -0.06 -0.04 1.79 1.88 2k2bA15 LYS 90 HG2 0.15 -0.06 0.10 -0.04 1.46 1.60 2k2bA15 LYS 90 HG3 -0.38 0.05 -0.00 -0.04 1.46 1.09 2k2bA15 LYS 90 HD2 -0.10 0.22 0.03 -0.04 1.69 1.79 2k2bA15 LYS 90 HD3 -0.04 0.07 0.03 -0.04 1.68 1.70 2k2bA15 LYS 90 HE2 0.07 -0.05 -0.02 -0.04 2.99 2.95 2k2bA15 LYS 90 HE3 0.18 -0.11 -0.02 -0.04 2.99 2.99 2k2bA15 THR 91 H -0.10 0.12 0.30 -0.55 8.28 8.05 2k2bA15 THR 91 HA -0.01 0.14 0.75 -0.75 4.39 4.52 2k2bA15 THR 91 HB -0.04 -0.06 0.10 -0.04 4.32 4.28 2k2bA15 THR 91 HG23 -0.12 0.07 0.02 -0.04 1.22 1.14 2k2bA15 SER 92 H -0.01 0.05 0.06 -0.55 8.46 8.02 2k2bA15 SER 92 HA -0.08 0.15 0.90 -0.75 4.49 4.71 2k2bA15 SER 92 HB2 -0.00 -0.01 -0.05 -0.04 3.95 3.84 2k2bA15 SER 92 HB3 0.14 -0.04 0.11 -0.04 3.93 4.10 2k2bA15 ALA 93 H -0.16 0.12 0.03 -0.55 8.40 7.84 2k2bA15 ALA 93 HA -0.09 0.22 0.39 -0.75 4.34 4.12 2k2bA15 ALA 93 HB3 -0.06 0.01 -0.30 -0.04 1.41 1.03 2k2bA15 HIS 94 H -0.02 0.35 0.15 -0.55 8.41 8.35 2k2bA15 HIS 94 HA 0.03 0.08 0.58 -0.75 4.63 4.56 2k2bA15 HIS 94 HB2 -0.06 0.15 0.02 -0.04 3.26 3.34 2k2bA15 HIS 94 HB3 -0.01 -0.20 0.15 -0.04 3.20 3.10 2k2bA15 HIS 94 HD2 -0.04 -0.11 -0.03 -0.04 6.97 6.75 2k2bA15 HIS 94 HE1 -0.08 -0.07 -0.10 -0.04 7.75 7.45 2k2bA15 GLY 95 H 0.19 0.08 0.10 -0.55 8.43 8.26 2k2bA15 GLY 95 HA2 0.06 0.05 0.45 -0.51 4.01 4.06 2k2bA15 GLY 95 HA3 0.05 0.25 0.36 -0.51 4.01 4.16 2k2bA15 ILE 96 H 0.06 -0.09 -0.33 -0.55 8.25 7.34 2k2bA15 ILE 96 HA -0.00 0.18 0.43 -0.75 4.18 4.03 2k2bA15 ILE 96 HB -0.02 -0.15 -0.56 -0.04 1.89 1.13 2k2bA15 ILE 96 HG12 -0.02 0.02 -0.78 -0.04 1.49 0.66 2k2bA15 ILE 96 HG13 0.01 -0.09 -0.52 -0.04 1.21 0.57 2k2bA15 ILE 96 HG23 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2k2bA15 ILE 96 HD13 -0.01 -0.01 -0.19 -0.04 0.88 0.63 2k2bA15 PRO 97 HA -0.52 0.13 0.53 -0.51 4.44 4.07 2k2bA15 PRO 97 HB2 0.51 -0.07 0.25 -0.04 2.28 2.93 2k2bA15 PRO 97 HB3 0.19 0.33 0.30 -0.04 2.02 2.80 2k2bA15 PRO 97 HG2 0.10 -0.27 0.23 -0.04 2.03 2.05 2k2bA15 PRO 97 HG3 0.03 -0.07 0.29 -0.04 2.03 2.24 2k2bA15 PRO 97 HD2 0.01 -0.05 0.18 -0.04 3.68 3.78 2k2bA15 PRO 97 HD3 0.01 0.44 0.29 -0.04 3.65 4.35 2k2bA15 MET 98 H 0.28 0.08 0.12 -0.55 8.47 8.40 2k2bA15 MET 98 HA 0.11 0.18 0.70 -0.75 4.52 4.76 2k2bA15 MET 98 HB2 0.45 0.06 0.09 -0.04 2.15 2.71 2k2bA15 MET 98 HB3 0.35 -0.07 0.07 -0.04 2.03 2.34 2k2bA15 MET 98 HG2 0.18 -0.20 -0.04 -0.04 2.63 2.53 2k2bA15 MET 98 HG3 -0.14 0.08 0.08 -0.04 2.56 2.54 2k2bA15 MET 98 HE3 0.33 -0.01 -0.04 -0.04 2.10 2.33 2k2bA15 ILE 99 H -0.00 0.15 0.11 -0.55 8.25 7.96 2k2bA15 ILE 99 HA 0.03 0.14 0.18 -0.75 4.18 3.77 2k2bA15 ILE 99 HB 0.10 -0.05 0.04 -0.04 1.89 1.94 2k2bA15 ILE 99 HG12 0.04 0.07 0.03 -0.04 1.49 1.59 2k2bA15 ILE 99 HG13 -0.09 -0.05 0.12 -0.04 1.21 1.15 2k2bA15 ILE 99 HG23 0.06 0.01 -0.01 -0.04 0.93 0.95 2k2bA15 ILE 99 HD13 -0.24 0.00 0.01 -0.04 0.88 0.61 2k2bA15 GLY 100 H 0.18 -0.09 -0.64 -0.55 8.43 7.33 2k2bA15 GLY 100 HA2 0.10 0.09 0.39 -0.51 4.01 4.08 2k2bA15 GLY 100 HA3 0.15 -0.08 0.21 -0.51 4.01 3.79 2k2bA15 GLU 101 H 0.09 0.34 -0.19 -0.55 8.60 8.29 2k2bA15 GLU 101 HA 0.04 0.05 0.50 -0.75 4.29 4.12 2k2bA15 GLU 101 HB2 0.05 0.09 0.11 -0.04 2.09 2.30 2k2bA15 GLU 101 HB3 0.01 0.06 0.15 -0.04 1.99 2.17 2k2bA15 GLU 101 HG2 -0.02 -0.01 0.08 -0.04 2.34 2.35 2k2bA15 GLU 101 HG3 0.00 -0.00 0.07 -0.04 2.34 2.37 2k2bA15 ALA 102 H 0.01 0.09 0.13 -0.55 8.40 8.08 2k2bA15 ALA 102 HA -0.00 0.28 0.85 -0.75 4.34 4.70 2k2bA15 ALA 102 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.40 2k2bA15 PRO 103 HA -0.00 0.01 0.25 -0.51 4.44 4.19 2k2bA15 PRO 103 HB2 -0.06 -0.03 0.01 -0.04 2.28 2.16 2k2bA15 PRO 103 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.01 2k2bA15 PRO 103 HG2 -0.06 0.07 0.07 -0.04 2.03 2.06 2k2bA15 PRO 103 HG3 -0.06 0.11 0.03 -0.04 2.03 2.07 2k2bA15 PRO 103 HD2 -0.04 0.05 0.20 -0.04 3.68 3.85 2k2bA15 PRO 103 HD3 -0.02 0.30 0.24 -0.04 3.65 4.12 2k2bA15 LEU 104 H -0.04 0.10 -0.23 -0.55 8.37 7.65 2k2bA15 LEU 104 HA -0.08 0.01 0.21 -0.75 4.35 3.75 2k2bA15 LEU 104 HB2 -0.02 -0.02 0.14 -0.04 1.64 1.69 2k2bA15 LEU 104 HB3 -0.02 -0.02 -0.07 -0.04 1.64 1.49 2k2bA15 LEU 104 HG -0.01 0.14 -0.06 -0.04 1.64 1.67 2k2bA15 LEU 104 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.86 2k2bA15 LEU 104 HD23 -0.00 -0.01 -0.36 -0.04 0.89 0.47 2k2bA15 GLU 105 H -0.13 0.03 -0.52 -0.55 8.60 7.43 2k2bA15 GLU 105 HA -0.09 0.18 0.86 -0.75 4.29 4.49 2k2bA15 GLU 105 HB2 0.06 -0.08 -0.08 -0.04 2.09 1.95 2k2bA15 GLU 105 HB3 0.03 0.15 -0.11 -0.04 1.99 2.02 2k2bA15 GLU 105 HG2 0.02 -0.01 -0.09 -0.04 2.34 2.22 2k2bA15 GLU 105 HG3 -0.00 0.03 -0.30 -0.04 2.34 2.02 2k2bA15 HIS 106 H 0.06 0.05 0.15 -0.55 8.41 8.12 2k2bA15 HIS 106 HA -0.03 0.21 0.73 -0.75 4.63 4.79 2k2bA15 HIS 106 HB2 0.15 -0.01 0.03 -0.04 3.26 3.39 2k2bA15 HIS 106 HB3 0.02 0.02 0.06 -0.04 3.20 3.26 2k2bA15 HIS 106 HD2 0.05 0.01 -0.11 -0.04 6.97 6.88 2k2bA15 HIS 106 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.65 2k2bA15 HIS 107 H 0.22 -0.00 0.14 -0.55 8.41 8.23 2k2bA15 HIS 107 HA 0.11 0.15 0.58 -0.75 4.63 4.72 2k2bA15 HIS 107 HB2 0.09 -0.04 0.07 -0.04 3.26 3.35 2k2bA15 HIS 107 HB3 0.08 0.06 -0.04 -0.04 3.20 3.26 2k2bA15 HIS 107 HD2 0.11 -0.10 -0.25 -0.04 6.97 6.68 2k2bA15 HIS 107 HE1 0.03 -0.01 0.00 -0.04 7.75 7.73 2k2bA15 HIS 108 H 0.22 0.18 0.02 -0.55 8.41 8.28 2k2bA15 HIS 108 HA 0.09 0.03 0.47 -0.75 4.63 4.47 2k2bA15 HIS 108 HB2 0.07 -0.00 0.07 -0.04 3.26 3.35 2k2bA15 HIS 108 HB3 0.04 -0.01 0.12 -0.04 3.20 3.31 2k2bA15 HIS 108 HD2 -0.00 -0.15 -0.06 -0.04 6.97 6.71 2k2bA15 HIS 108 HE1 -0.05 -0.10 -0.13 -0.04 7.75 7.43 2k2bA15 HIS 109 H -0.05 0.14 0.21 -0.55 8.41 8.17 2k2bA15 HIS 109 HA 0.00 -0.00 0.33 -0.75 4.63 4.21 2k2bA15 HIS 109 HB2 -0.05 0.01 0.14 -0.04 3.26 3.32 2k2bA15 HIS 109 HB3 -0.15 -0.03 0.16 -0.04 3.20 3.14 2k2bA15 HIS 109 HD2 -0.07 -0.09 -0.23 -0.04 6.97 6.53 2k2bA15 HIS 109 HE1 -0.00 -0.04 -0.00 -0.04 7.75 7.66 2k2bA15 HIS 110 H -0.08 0.11 0.26 -0.55 8.41 8.16 2k2bA15 HIS 110 HA -0.01 0.04 0.58 -0.75 4.63 4.49 2k2bA15 HIS 110 HB2 0.01 0.06 0.13 -0.04 3.26 3.42 2k2bA15 HIS 110 HB3 -0.10 0.00 0.12 -0.04 3.20 3.18 2k2bA15 HIS 110 HD2 0.12 0.03 0.05 -0.04 6.97 7.12 2k2bA15 HIS 110 HE1 -0.16 0.01 -0.03 -0.04 7.75 7.53 2k2bA15 HIS 111 H -0.30 0.09 0.07 -0.55 8.41 7.73 2k2bA15 HIS 111 HA -0.15 0.16 0.31 -0.75 4.63 4.19 2k2bA15 HIS 111 HB2 -0.11 0.02 0.06 -0.04 3.26 3.19 2k2bA15 HIS 111 HB3 -0.15 0.03 0.06 -0.04 3.20 3.09 2k2bA15 HIS 111 HD2 -1.06 -0.08 0.09 -0.04 6.97 5.89 2k2bA15 HIS 111 HE1 -0.03 0.02 0.02 -0.04 7.75 7.71