============================================================================= 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 -2.054 0.418 0.120 -99.200 -91.000 TRP6 3 1.020 -0.684 0.211 2.031 -99.200 -91.000 TYR 10 0.840 -7.291 -4.865 -9.321 -99.200 -91.000 HIS 12 0.900 -5.949 -5.171 -15.234 -99.200 -91.000 TYR 19 0.840 2.357 -8.022 -15.073 -99.200 -91.000 TYR 24 0.840 13.721 -6.242 -4.095 -99.200 -91.000 TYR 30 0.840 7.066 -3.631 -15.795 -99.200 -91.000 PHE 37 1.000 0.399 -13.358 -19.254 -99.200 -91.000 TYR 43 0.840 11.755 -14.675 -25.114 -99.200 -91.000 TYR 44 0.840 7.975 -15.745 -17.195 -99.200 -91.000 PHE 47 1.000 16.034 -12.427 -20.523 -99.200 -91.000 TYR 49 0.840 19.666 -13.954 -12.858 -99.200 -91.000 PHE 53 1.000 13.087 -17.286 -12.723 -99.200 -91.000 PHE 69 1.000 4.471 -13.868 -4.694 -99.200 -91.000 TYR 76 0.840 -5.753 -21.003 -11.397 -99.200 -91.000 TRP 82 1.040 5.049 -25.466 -13.853 -99.200 -91.000 TRP6 82 1.020 4.978 -26.833 -11.929 -99.200 -91.000 HIS 83 0.900 5.656 -21.405 -17.798 -99.200 -91.000 PHE 84 1.000 2.133 -14.685 -13.690 -99.200 -91.000 PHE 87 1.000 9.582 -14.164 -13.245 -99.200 -91.000 TYR 89 0.840 3.440 -20.316 -3.603 -99.200 -91.000 HIS 94 0.900 23.260 -21.400 -3.720 -99.200 -91.000 HIS 106 0.900 26.853 -14.892 -9.014 -99.200 -91.000 HIS 107 0.900 28.706 -6.382 -14.912 -99.200 -91.000 HIS 108 0.900 33.136 -6.963 -10.032 -99.200 -91.000 HIS 109 0.900 23.049 -3.893 -9.560 -99.200 -91.000 HIS 110 0.900 30.332 -1.194 -8.944 -99.200 -91.000 HIS 111 0.900 23.893 -2.758 -3.920 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2bA11 MET 1 HA -0.20 -0.04 0.17 -0.75 4.52 3.70 2k2bA11 MET 1 HB2 -0.11 0.01 0.05 -0.04 2.15 2.06 2k2bA11 MET 1 HB3 -0.11 -0.05 0.13 -0.04 2.03 1.95 2k2bA11 MET 1 HG2 -0.11 0.02 -0.01 -0.04 2.63 2.49 2k2bA11 MET 1 HG3 -0.21 -0.03 -0.23 -0.04 2.56 2.05 2k2bA11 MET 1 HE3 -0.09 0.00 0.00 -0.04 2.10 1.98 2k2bA11 SER 2 H -0.12 0.21 0.10 -0.55 8.46 8.10 2k2bA11 SER 2 HA -0.21 -0.01 0.41 -0.75 4.49 3.93 2k2bA11 SER 2 HB2 0.01 0.07 0.23 -0.04 3.95 4.22 2k2bA11 SER 2 HB3 0.14 -0.20 0.12 -0.04 3.93 3.95 2k2bA11 TRP 3 H 0.41 0.14 0.20 -0.55 7.97 8.18 2k2bA11 TRP 3 HA -0.00 0.15 0.38 -0.75 4.62 4.40 2k2bA11 TRP 3 HB2 0.01 -0.05 0.12 -0.04 3.23 3.26 2k2bA11 TRP 3 HB3 0.01 0.01 0.04 -0.04 3.23 3.25 2k2bA11 TRP 3 HD1 0.01 0.00 0.03 -0.04 7.22 7.22 2k2bA11 TRP 3 HE1 0.01 0.01 0.01 -0.04 10.20 10.19 2k2bA11 TRP 3 HE3 0.00 -0.11 0.15 -0.04 7.59 7.59 2k2bA11 TRP 3 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 2k2bA11 TRP 3 HZ3 0.00 0.01 0.03 -0.04 7.13 7.13 2k2bA11 TRP 3 HH2 0.00 0.01 0.00 -0.04 7.19 7.16 2k2bA11 MET 4 H 0.25 0.06 -0.22 -0.55 8.47 8.01 2k2bA11 MET 4 HA 0.11 -0.00 0.30 -0.75 4.52 4.17 2k2bA11 MET 4 HB2 0.12 0.07 0.13 -0.04 2.15 2.42 2k2bA11 MET 4 HB3 0.10 0.06 -0.07 -0.04 2.03 2.08 2k2bA11 MET 4 HG2 0.17 -0.06 0.04 -0.04 2.63 2.74 2k2bA11 MET 4 HG3 0.11 0.03 -0.00 -0.04 2.56 2.65 2k2bA11 MET 4 HE3 0.03 0.01 -0.03 -0.04 2.10 2.08 2k2bA11 GLN 5 H 0.05 0.15 -0.06 -0.55 8.47 8.07 2k2bA11 GLN 5 HA 0.04 -0.01 0.50 -0.75 4.36 4.13 2k2bA11 GLN 5 HB2 -0.03 -0.05 -0.17 -0.04 2.15 1.86 2k2bA11 GLN 5 HB3 0.00 0.06 -0.27 -0.04 2.02 1.77 2k2bA11 GLN 5 HG2 -0.02 -0.12 0.04 -0.04 2.40 2.26 2k2bA11 GLN 5 HG3 -0.06 0.11 -0.11 -0.04 2.39 2.29 2k2bA11 GLN 5 HE21 -0.04 0.21 -0.15 -0.04 6.97 6.95 2k2bA11 GLN 5 HE22 -0.08 -0.06 -0.05 -0.04 7.69 7.46 2k2bA11 ASN 6 H -0.04 0.50 -0.33 -0.55 8.53 8.11 2k2bA11 ASN 6 HA -0.09 0.03 0.30 -0.75 4.76 4.25 2k2bA11 ASN 6 HB2 -0.11 0.09 -0.02 -0.04 2.88 2.79 2k2bA11 ASN 6 HB3 -0.02 0.08 0.13 -0.04 2.79 2.94 2k2bA11 ASN 6 HD21 0.07 0.08 -0.19 -0.04 7.03 6.95 2k2bA11 ASN 6 HD22 0.11 -0.07 -0.10 -0.04 7.74 7.63 2k2bA11 LEU 7 H -0.05 0.39 -0.41 -0.55 8.37 7.75 2k2bA11 LEU 7 HA -0.49 0.07 0.64 -0.75 4.35 3.82 2k2bA11 LEU 7 HB2 0.00 0.15 0.16 -0.04 1.64 1.91 2k2bA11 LEU 7 HB3 0.01 -0.17 0.02 -0.04 1.64 1.46 2k2bA11 LEU 7 HG 0.09 0.34 0.04 -0.04 1.64 2.06 2k2bA11 LEU 7 HD13 0.08 -0.05 -0.05 -0.04 0.93 0.87 2k2bA11 LEU 7 HD23 0.14 -0.01 -0.02 -0.04 0.89 0.96 2k2bA11 LYS 8 H -0.05 0.70 0.09 -0.55 8.42 8.60 2k2bA11 LYS 8 HA 0.05 -0.13 0.42 -0.75 4.32 3.91 2k2bA11 LYS 8 HB2 0.17 -0.03 0.17 -0.04 1.87 2.14 2k2bA11 LYS 8 HB3 0.10 -0.08 0.17 -0.04 1.79 1.94 2k2bA11 LYS 8 HG2 0.06 0.08 0.13 -0.04 1.46 1.70 2k2bA11 LYS 8 HG3 0.10 0.06 -0.13 -0.04 1.46 1.45 2k2bA11 LYS 8 HD2 0.16 0.08 -0.12 -0.04 1.69 1.77 2k2bA11 LYS 8 HD3 0.22 -0.21 0.07 -0.04 1.68 1.72 2k2bA11 LYS 8 HE2 0.21 -0.04 0.06 -0.04 2.99 3.19 2k2bA11 LYS 8 HE3 0.22 0.06 0.02 -0.04 2.99 3.24 2k2bA11 ASN 9 H -0.24 0.24 -0.88 -0.55 8.53 7.10 2k2bA11 ASN 9 HA 0.04 0.19 0.68 -0.75 4.76 4.91 2k2bA11 ASN 9 HB2 -0.20 0.13 0.00 -0.04 2.88 2.78 2k2bA11 ASN 9 HB3 0.03 -0.05 0.10 -0.04 2.79 2.83 2k2bA11 ASN 9 HD21 -0.05 -0.10 -0.22 -0.04 7.03 6.62 2k2bA11 ASN 9 HD22 -0.06 0.03 0.03 -0.04 7.74 7.69 2k2bA11 TYR 10 H -0.19 0.26 -0.20 -0.55 8.29 7.62 2k2bA11 TYR 10 HA 0.01 0.15 0.67 -0.75 4.56 4.63 2k2bA11 TYR 10 HB2 0.10 -0.21 0.18 -0.04 3.06 3.08 2k2bA11 TYR 10 HB3 -0.39 -0.05 -0.01 -0.04 2.98 2.49 2k2bA11 TYR 10 HD2 0.03 -0.05 -0.09 -0.04 7.15 7.00 2k2bA11 TYR 10 HE2 0.02 -0.07 0.03 -0.04 6.85 6.79 2k2bA11 GLN 11 H 0.41 0.00 0.05 -0.55 8.47 8.38 2k2bA11 GLN 11 HA 0.36 -0.16 0.37 -0.75 4.36 4.18 2k2bA11 GLN 11 HB2 0.30 0.25 0.04 -0.04 2.15 2.70 2k2bA11 GLN 11 HB3 0.43 -0.06 0.04 -0.04 2.02 2.39 2k2bA11 GLN 11 HG2 0.27 0.10 -0.25 -0.04 2.40 2.48 2k2bA11 GLN 11 HG3 0.36 0.03 -0.07 -0.04 2.39 2.67 2k2bA11 GLN 11 HE21 0.25 -0.08 0.09 -0.04 6.97 7.19 2k2bA11 GLN 11 HE22 0.35 -0.11 -0.07 -0.04 7.69 7.82 2k2bA11 HIS 12 H 0.10 -0.05 0.08 -0.55 8.41 7.99 2k2bA11 HIS 12 HA 0.05 0.25 0.87 -0.75 4.63 5.04 2k2bA11 HIS 12 HB2 0.02 -0.00 -0.11 -0.04 3.26 3.13 2k2bA11 HIS 12 HB3 0.06 0.18 -0.34 -0.04 3.20 3.06 2k2bA11 HIS 12 HD2 0.18 -0.14 -0.11 -0.04 6.97 6.85 2k2bA11 HIS 12 HE1 0.03 0.02 -0.03 -0.04 7.75 7.72 2k2bA11 LEU 13 H -0.68 -0.04 0.08 -0.55 8.37 7.18 2k2bA11 LEU 13 HA -0.12 0.29 0.83 -0.75 4.35 4.59 2k2bA11 LEU 13 HB2 -0.30 -0.01 0.01 -0.04 1.64 1.29 2k2bA11 LEU 13 HB3 -0.12 -0.19 0.20 -0.04 1.64 1.48 2k2bA11 LEU 13 HG -0.04 0.10 -0.03 -0.04 1.64 1.62 2k2bA11 LEU 13 HD13 0.12 -0.01 -0.31 -0.04 0.93 0.68 2k2bA11 LEU 13 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.83 2k2bA11 ARG 14 H -0.11 0.16 0.09 -0.55 8.46 8.05 2k2bA11 ARG 14 HA -0.06 0.18 0.70 -0.75 4.34 4.40 2k2bA11 ARG 14 HB2 -0.03 -0.00 0.10 -0.04 1.90 1.93 2k2bA11 ARG 14 HB3 -0.05 0.10 0.14 -0.04 1.80 1.95 2k2bA11 ARG 14 HG2 -0.05 0.04 0.11 -0.04 1.67 1.74 2k2bA11 ARG 14 HG3 -0.08 -0.08 0.15 -0.04 1.67 1.63 2k2bA11 ARG 14 HD2 -0.01 0.03 0.05 -0.04 3.22 3.25 2k2bA11 ARG 14 HD3 -0.02 0.01 0.06 -0.04 3.22 3.23 2k2bA11 ASP 15 H -0.38 0.49 0.11 -0.55 8.40 8.07 2k2bA11 ASP 15 HA -0.24 0.12 0.46 -0.75 4.63 4.21 2k2bA11 ASP 15 HB2 -1.34 0.04 0.15 -0.04 2.71 1.52 2k2bA11 ASP 15 HB3 -0.29 -0.06 0.02 -0.04 2.70 2.33 2k2bA11 PRO 16 HA 0.20 0.16 0.33 -0.51 4.44 4.62 2k2bA11 PRO 16 HB2 -0.03 -0.12 0.23 -0.04 2.28 2.32 2k2bA11 PRO 16 HB3 -0.00 0.10 0.10 -0.04 2.02 2.18 2k2bA11 PRO 16 HG2 0.00 0.04 0.15 -0.04 2.03 2.17 2k2bA11 PRO 16 HG3 0.01 0.17 0.13 -0.04 2.03 2.30 2k2bA11 PRO 16 HD2 -0.02 -0.01 0.20 -0.04 3.68 3.81 2k2bA11 PRO 16 HD3 -0.07 0.37 0.42 -0.04 3.65 4.32 2k2bA11 SER 17 H -0.01 0.23 0.13 -0.55 8.46 8.26 2k2bA11 SER 17 HA -0.02 0.07 0.35 -0.75 4.49 4.14 2k2bA11 SER 17 HB2 0.03 0.03 0.05 -0.04 3.95 4.03 2k2bA11 SER 17 HB3 0.03 0.03 0.03 -0.04 3.93 3.98 2k2bA11 GLU 18 H -0.01 0.04 -0.48 -0.55 8.60 7.60 2k2bA11 GLU 18 HA 0.07 0.15 0.30 -0.75 4.29 4.05 2k2bA11 GLU 18 HB2 -0.18 -0.02 -0.11 -0.04 2.09 1.74 2k2bA11 GLU 18 HB3 0.09 0.08 -0.02 -0.04 1.99 2.11 2k2bA11 GLU 18 HG2 0.02 0.01 -0.46 -0.04 2.34 1.87 2k2bA11 GLU 18 HG3 0.03 -0.10 -0.09 -0.04 2.34 2.14 2k2bA11 TYR 19 H 0.05 0.35 -0.31 -0.55 8.29 7.84 2k2bA11 TYR 19 HA 0.05 0.11 0.69 -0.75 4.56 4.66 2k2bA11 TYR 19 HB2 0.43 0.15 0.21 -0.04 3.06 3.81 2k2bA11 TYR 19 HB3 0.16 -0.08 0.07 -0.04 2.98 3.09 2k2bA11 TYR 19 HD2 -0.01 -0.01 -0.13 -0.04 7.15 6.96 2k2bA11 TYR 19 HE2 0.13 0.03 0.00 -0.04 6.85 6.97 2k2bA11 MET 20 H 0.16 0.59 0.08 -0.55 8.47 8.75 2k2bA11 MET 20 HA 0.04 0.02 0.46 -0.75 4.52 4.29 2k2bA11 MET 20 HB2 -0.02 -0.03 0.11 -0.04 2.15 2.17 2k2bA11 MET 20 HB3 -0.05 -0.01 0.03 -0.04 2.03 1.96 2k2bA11 MET 20 HG2 -0.39 0.01 0.05 -0.04 2.63 2.25 2k2bA11 MET 20 HG3 -0.33 0.22 0.02 -0.04 2.56 2.42 2k2bA11 MET 20 HE3 -0.44 0.00 -0.04 -0.04 2.10 1.58 2k2bA11 SER 21 H 0.09 0.51 -0.37 -0.55 8.46 8.14 2k2bA11 SER 21 HA 0.10 0.11 0.69 -0.75 4.49 4.65 2k2bA11 SER 21 HB2 0.10 0.14 -0.08 -0.04 3.95 4.07 2k2bA11 SER 21 HB3 0.12 -0.09 -0.05 -0.04 3.93 3.87 2k2bA11 GLN 22 H 0.12 0.06 -0.46 -0.55 8.47 7.64 2k2bA11 GLN 22 HA 0.03 0.02 0.60 -0.75 4.36 4.25 2k2bA11 GLN 22 HB2 0.07 0.11 0.25 -0.04 2.15 2.54 2k2bA11 GLN 22 HB3 0.06 0.26 0.32 -0.04 2.02 2.62 2k2bA11 GLN 22 HG2 -0.24 -0.05 -0.05 -0.04 2.40 2.02 2k2bA11 GLN 22 HG3 -0.24 -0.04 -0.40 -0.04 2.39 1.67 2k2bA11 GLN 22 HE21 -1.09 -0.04 -0.04 -0.04 6.97 5.76 2k2bA11 GLN 22 HE22 -2.05 0.01 -0.02 -0.04 7.69 5.59 2k2bA11 VAL 23 H -0.02 0.48 -0.18 -0.55 8.24 7.97 2k2bA11 VAL 23 HA -0.16 0.04 0.55 -0.75 4.13 3.80 2k2bA11 VAL 23 HB -0.43 0.16 -0.20 -0.04 2.12 1.61 2k2bA11 VAL 23 HG13 -0.34 -0.02 -0.11 -0.04 0.97 0.46 2k2bA11 VAL 23 HG23 -0.36 -0.02 -0.11 -0.04 0.95 0.42 2k2bA11 TYR 24 H 0.07 0.06 0.09 -0.55 8.29 7.95 2k2bA11 TYR 24 HA -0.02 0.22 0.43 -0.75 4.56 4.44 2k2bA11 TYR 24 HB2 -0.00 -0.02 0.13 -0.04 3.06 3.13 2k2bA11 TYR 24 HB3 -0.03 -0.11 0.14 -0.04 2.98 2.94 2k2bA11 TYR 24 HD2 -0.01 -0.01 0.03 -0.04 7.15 7.12 2k2bA11 TYR 24 HE2 -0.01 0.02 0.01 -0.04 6.85 6.83 2k2bA11 GLY 25 H -0.09 0.47 -0.61 -0.55 8.43 7.65 2k2bA11 GLY 25 HA2 -0.10 0.35 0.75 -0.51 4.01 4.49 2k2bA11 GLY 25 HA3 -0.09 0.00 0.04 -0.51 4.01 3.45 2k2bA11 ASP 26 H -0.09 0.15 0.08 -0.55 8.40 8.01 2k2bA11 ASP 26 HA -0.07 0.03 0.39 -0.75 4.63 4.22 2k2bA11 ASP 26 HB2 -0.12 0.33 0.35 -0.04 2.71 3.23 2k2bA11 ASP 26 HB3 -0.08 -0.05 0.13 -0.04 2.70 2.66 2k2bA11 PRO 27 HA 0.07 0.09 0.39 -0.51 4.44 4.48 2k2bA11 PRO 27 HB2 0.03 0.04 0.04 -0.04 2.28 2.35 2k2bA11 PRO 27 HB3 0.01 0.03 0.08 -0.04 2.02 2.11 2k2bA11 PRO 27 HG2 -0.02 -0.05 0.19 -0.04 2.03 2.11 2k2bA11 PRO 27 HG3 -0.03 0.08 0.14 -0.04 2.03 2.17 2k2bA11 PRO 27 HD2 -0.04 0.45 0.25 -0.04 3.68 4.30 2k2bA11 PRO 27 HD3 -0.06 0.10 0.35 -0.04 3.65 4.01 2k2bA11 LEU 28 H 0.03 0.30 0.06 -0.55 8.37 8.22 2k2bA11 LEU 28 HA 0.12 0.05 0.32 -0.75 4.35 4.08 2k2bA11 LEU 28 HB2 0.10 0.30 0.01 -0.04 1.64 2.01 2k2bA11 LEU 28 HB3 0.24 -0.17 0.05 -0.04 1.64 1.72 2k2bA11 LEU 28 HG -0.00 -0.01 0.09 -0.04 1.64 1.69 2k2bA11 LEU 28 HD13 -0.19 0.05 -0.06 -0.04 0.93 0.69 2k2bA11 LEU 28 HD23 0.14 -0.01 0.02 -0.04 0.89 1.00 2k2bA11 ALA 29 H 0.06 0.25 -0.35 -0.55 8.40 7.81 2k2bA11 ALA 29 HA 0.25 0.06 0.37 -0.75 4.34 4.27 2k2bA11 ALA 29 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.37 2k2bA11 TYR 30 H 0.15 0.19 -0.12 -0.55 8.29 7.97 2k2bA11 TYR 30 HA 0.05 -0.02 0.31 -0.75 4.56 4.15 2k2bA11 TYR 30 HB2 0.05 -0.01 0.07 -0.04 3.06 3.12 2k2bA11 TYR 30 HB3 0.01 0.22 0.18 -0.04 2.98 3.35 2k2bA11 TYR 30 HD2 0.11 -0.03 -0.03 -0.04 7.15 7.16 2k2bA11 TYR 30 HE2 0.01 0.05 -0.01 -0.04 6.85 6.87 2k2bA11 LEU 31 H 0.09 0.58 -0.26 -0.55 8.37 8.23 2k2bA11 LEU 31 HA -0.20 -0.00 0.29 -0.75 4.35 3.68 2k2bA11 LEU 31 HB2 0.05 0.10 0.10 -0.04 1.64 1.84 2k2bA11 LEU 31 HB3 -0.06 -0.00 0.10 -0.04 1.64 1.64 2k2bA11 LEU 31 HG -0.02 -0.02 -0.04 -0.04 1.64 1.53 2k2bA11 LEU 31 HD13 -0.14 -0.01 -0.20 -0.04 0.93 0.54 2k2bA11 LEU 31 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2k2bA11 GLN 32 H -0.16 0.50 0.02 -0.55 8.47 8.29 2k2bA11 GLN 32 HA -0.31 -0.02 0.40 -0.75 4.36 3.67 2k2bA11 GLN 32 HB2 -0.28 0.25 0.24 -0.04 2.15 2.32 2k2bA11 GLN 32 HB3 -0.33 -0.05 -0.05 -0.04 2.02 1.55 2k2bA11 GLN 32 HG2 -1.14 0.16 0.12 -0.04 2.40 1.50 2k2bA11 GLN 32 HG3 -0.68 -0.10 0.07 -0.04 2.39 1.63 2k2bA11 GLN 32 HE21 -0.65 -0.02 -0.01 -0.04 6.97 6.26 2k2bA11 GLN 32 HE22 -0.22 -0.02 -0.02 -0.04 7.69 7.38 2k2bA11 GLU 33 H -0.28 0.66 -0.23 -0.55 8.60 8.20 2k2bA11 GLU 33 HA -0.20 -0.10 0.45 -0.75 4.29 3.69 2k2bA11 GLU 33 HB2 -0.56 0.01 0.01 -0.04 2.09 1.51 2k2bA11 GLU 33 HB3 -0.31 0.06 0.07 -0.04 1.99 1.77 2k2bA11 GLU 33 HG2 -0.69 0.04 -0.21 -0.04 2.34 1.44 2k2bA11 GLU 33 HG3 -0.13 -0.13 -0.00 -0.04 2.34 2.04 2k2bA11 THR 34 H -0.25 0.71 0.07 -0.55 8.28 8.27 2k2bA11 THR 34 HA 0.18 0.01 0.35 -0.75 4.39 4.17 2k2bA11 THR 34 HB -0.10 -0.03 0.11 -0.04 4.32 4.26 2k2bA11 THR 34 HG23 -0.47 0.07 -0.03 -0.04 1.22 0.75 2k2bA11 THR 35 H -0.15 0.27 -0.51 -0.55 8.28 7.34 2k2bA11 THR 35 HA -0.08 0.08 0.63 -0.75 4.39 4.27 2k2bA11 THR 35 HB -0.20 -0.03 0.14 -0.04 4.32 4.19 2k2bA11 THR 35 HG23 -0.15 -0.02 -0.12 -0.04 1.22 0.89 2k2bA11 LYS 36 H -0.13 0.45 0.09 -0.55 8.42 8.28 2k2bA11 LYS 36 HA -0.06 0.05 0.46 -0.75 4.32 4.02 2k2bA11 LYS 36 HB2 -0.02 0.10 0.06 -0.04 1.87 1.97 2k2bA11 LYS 36 HB3 -0.00 -0.12 -0.03 -0.04 1.79 1.59 2k2bA11 LYS 36 HG2 -0.40 0.03 0.11 -0.04 1.46 1.15 2k2bA11 LYS 36 HG3 -0.89 -0.07 0.01 -0.04 1.46 0.46 2k2bA11 LYS 36 HD2 -0.46 -0.05 -0.02 -0.04 1.69 1.12 2k2bA11 LYS 36 HD3 -0.27 0.05 -0.16 -0.04 1.68 1.26 2k2bA11 LYS 36 HE2 -0.50 0.01 -0.05 -0.04 2.99 2.42 2k2bA11 LYS 36 HE3 -1.47 -0.03 -0.03 -0.04 2.99 1.42 2k2bA11 PHE 37 H 0.11 0.27 0.09 -0.55 8.34 8.27 2k2bA11 PHE 37 HA 0.06 0.02 0.41 -0.75 4.62 4.35 2k2bA11 PHE 37 HB2 -0.01 0.15 -0.31 -0.04 3.15 2.94 2k2bA11 PHE 37 HB3 -0.02 0.13 0.05 -0.04 3.06 3.18 2k2bA11 PHE 37 HD2 -0.01 0.03 -0.05 -0.04 7.28 7.22 2k2bA11 PHE 37 HE2 0.08 -0.04 -0.07 -0.04 7.38 7.31 2k2bA11 PHE 37 HZ -0.05 0.03 -0.07 -0.04 7.32 7.20 2k2bA11 VAL 38 H -0.04 0.14 0.00 -0.55 8.24 7.79 2k2bA11 VAL 38 HA -0.77 0.03 0.25 -0.75 4.13 2.89 2k2bA11 VAL 38 HB -0.63 0.05 -0.25 -0.04 2.12 1.25 2k2bA11 VAL 38 HG13 -1.23 -0.01 -0.08 -0.04 0.97 -0.39 2k2bA11 VAL 38 HG23 -0.56 0.02 -0.22 -0.04 0.95 0.15 2k2bA11 THR 39 H -0.23 0.85 0.52 -0.55 8.28 8.87 2k2bA11 THR 39 HA -0.36 -0.06 0.11 -0.75 4.39 3.32 2k2bA11 THR 39 HB -0.03 0.05 0.14 -0.04 4.32 4.44 2k2bA11 THR 39 HG23 -0.04 -0.03 -0.09 -0.04 1.22 1.02 2k2bA11 GLU 40 H 0.02 0.17 -0.22 -0.55 8.60 8.02 2k2bA11 GLU 40 HA 0.05 0.03 0.33 -0.75 4.29 3.96 2k2bA11 GLU 40 HB2 0.20 0.09 0.04 -0.04 2.09 2.38 2k2bA11 GLU 40 HB3 0.36 -0.06 -0.00 -0.04 1.99 2.25 2k2bA11 GLU 40 HG2 0.02 0.06 0.00 -0.04 2.34 2.37 2k2bA11 GLU 40 HG3 -0.02 0.07 -0.03 -0.04 2.34 2.32 2k2bA11 ARG 41 H 0.07 0.16 0.23 -0.55 8.46 8.37 2k2bA11 ARG 41 HA 0.10 0.16 0.29 -0.75 4.34 4.14 2k2bA11 ARG 41 HB2 0.06 -0.05 0.17 -0.04 1.90 2.04 2k2bA11 ARG 41 HB3 0.08 0.02 0.02 -0.04 1.80 1.87 2k2bA11 ARG 41 HG2 0.07 0.01 0.04 -0.04 1.67 1.75 2k2bA11 ARG 41 HG3 0.11 0.08 0.05 -0.04 1.67 1.87 2k2bA11 ARG 41 HD2 0.14 0.04 0.08 -0.04 3.22 3.43 2k2bA11 ARG 41 HD3 0.11 0.01 0.24 -0.04 3.22 3.54 2k2bA11 GLU 42 H 0.01 0.09 -0.03 -0.55 8.60 8.13 2k2bA11 GLU 42 HA 0.11 0.09 0.21 -0.75 4.29 3.94 2k2bA11 GLU 42 HB2 -0.03 0.01 0.08 -0.04 2.09 2.11 2k2bA11 GLU 42 HB3 -0.18 -0.02 0.00 -0.04 1.99 1.75 2k2bA11 GLU 42 HG2 0.07 0.03 -0.16 -0.04 2.34 2.23 2k2bA11 GLU 42 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 2k2bA11 TYR 43 H -0.01 0.00 -0.43 -0.55 8.29 7.30 2k2bA11 TYR 43 HA 0.09 0.06 0.37 -0.75 4.56 4.33 2k2bA11 TYR 43 HB2 0.10 0.09 -0.07 -0.04 3.06 3.14 2k2bA11 TYR 43 HB3 -0.07 0.02 -0.08 -0.04 2.98 2.81 2k2bA11 TYR 43 HD2 -0.07 0.01 -0.04 -0.04 7.15 7.01 2k2bA11 TYR 43 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.79 2k2bA11 TYR 44 H 0.44 0.33 -0.31 -0.55 8.29 8.20 2k2bA11 TYR 44 HA 0.05 0.05 0.65 -0.75 4.56 4.56 2k2bA11 TYR 44 HB2 0.10 0.08 0.14 -0.04 3.06 3.34 2k2bA11 TYR 44 HB3 0.09 0.02 -0.08 -0.04 2.98 2.97 2k2bA11 TYR 44 HD2 -0.30 0.01 -0.20 -0.04 7.15 6.62 2k2bA11 TYR 44 HE2 -0.38 -0.02 -0.19 -0.04 6.85 6.21 2k2bA11 GLU 45 H 0.42 0.59 0.12 -0.55 8.60 9.17 2k2bA11 GLU 45 HA 0.35 -0.04 0.24 -0.75 4.29 4.09 2k2bA11 GLU 45 HB2 0.18 -0.08 -0.10 -0.04 2.09 2.05 2k2bA11 GLU 45 HB3 0.19 -0.05 -0.02 -0.04 1.99 2.06 2k2bA11 GLU 45 HG2 0.07 0.05 -0.47 -0.04 2.34 1.96 2k2bA11 GLU 45 HG3 0.05 0.02 -0.36 -0.04 2.34 2.01 2k2bA11 ASP 46 H 0.33 0.35 -0.32 -0.55 8.40 8.21 2k2bA11 ASP 46 HA 0.09 0.10 0.49 -0.75 4.63 4.55 2k2bA11 ASP 46 HB2 0.02 -0.09 0.03 -0.04 2.71 2.64 2k2bA11 ASP 46 HB3 -0.07 0.05 0.00 -0.04 2.70 2.64 2k2bA11 PHE 47 H 0.51 0.37 -0.30 -0.55 8.34 8.37 2k2bA11 PHE 47 HA -0.03 0.12 0.76 -0.75 4.62 4.71 2k2bA11 PHE 47 HB2 0.08 0.38 0.19 -0.04 3.15 3.77 2k2bA11 PHE 47 HB3 0.02 -0.29 0.17 -0.04 3.06 2.93 2k2bA11 PHE 47 HD2 0.06 0.02 0.01 -0.04 7.28 7.33 2k2bA11 PHE 47 HE2 0.07 -0.05 -0.06 -0.04 7.38 7.31 2k2bA11 PHE 47 HZ 0.08 -0.04 -0.05 -0.04 7.32 7.27 2k2bA11 GLY 48 H 0.30 0.08 -0.22 -0.55 8.43 8.04 2k2bA11 GLY 48 HA2 0.14 -0.16 0.18 -0.51 4.01 3.66 2k2bA11 GLY 48 HA3 0.04 0.17 0.40 -0.51 4.01 4.11 2k2bA11 TYR 49 H 0.61 0.61 0.16 -0.55 8.29 9.13 2k2bA11 TYR 49 HA 0.07 0.19 -0.04 -0.75 4.56 4.03 2k2bA11 TYR 49 HB2 0.01 -0.06 -0.37 -0.04 3.06 2.60 2k2bA11 TYR 49 HB3 -0.02 -0.01 0.13 -0.04 2.98 3.03 2k2bA11 TYR 49 HD2 0.06 0.15 0.03 -0.04 7.15 7.35 2k2bA11 TYR 49 HE2 -0.08 0.09 0.07 -0.04 6.85 6.88 2k2bA11 GLY 50 H -0.00 -0.00 -0.32 -0.55 8.43 7.56 2k2bA11 GLY 50 HA2 -0.03 0.45 0.77 -0.51 4.01 4.70 2k2bA11 GLY 50 HA3 -0.04 -0.21 0.07 -0.51 4.01 3.32 2k2bA11 GLU 51 H -0.00 0.00 0.10 -0.55 8.60 8.15 2k2bA11 GLU 51 HA -0.00 0.24 0.67 -0.75 4.29 4.44 2k2bA11 GLU 51 HB2 0.02 0.07 0.01 -0.04 2.09 2.14 2k2bA11 GLU 51 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 2k2bA11 GLU 51 HG2 0.07 0.05 0.07 -0.04 2.34 2.50 2k2bA11 GLU 51 HG3 0.12 0.03 -0.24 -0.04 2.34 2.21 2k2bA11 CYS 52 H -0.01 0.12 0.32 -0.55 8.50 8.38 2k2bA11 CYS 52 HA -0.05 -0.04 0.51 -0.75 4.58 4.25 2k2bA11 CYS 52 HB2 -0.02 0.26 -0.13 -0.04 2.97 3.05 2k2bA11 CYS 52 HB3 -0.02 0.03 0.27 -0.04 2.97 3.21 2k2bA11 PHE 53 H 0.02 -0.22 -0.16 -0.55 8.34 7.42 2k2bA11 PHE 53 HA -0.11 0.38 0.68 -0.75 4.62 4.81 2k2bA11 PHE 53 HB2 -0.30 0.16 0.10 -0.04 3.15 3.08 2k2bA11 PHE 53 HB3 -0.20 -0.31 0.08 -0.04 3.06 2.59 2k2bA11 PHE 53 HD2 0.06 0.11 0.12 -0.04 7.28 7.54 2k2bA11 PHE 53 HE2 0.26 0.19 -0.36 -0.04 7.38 7.43 2k2bA11 PHE 53 HZ 0.30 -0.18 -0.41 -0.04 7.32 6.98 2k2bA11 ASN 54 H -0.16 0.41 -0.75 -0.55 8.53 7.49 2k2bA11 ASN 54 HA -0.95 0.17 0.72 -0.75 4.76 3.95 2k2bA11 ASN 54 HB2 -0.11 -0.23 -0.74 -0.04 2.88 1.76 2k2bA11 ASN 54 HB3 -0.12 0.08 -0.41 -0.04 2.79 2.30 2k2bA11 ASN 54 HD21 0.00 0.50 -0.08 -0.04 7.03 7.41 2k2bA11 ASN 54 HD22 0.05 -0.05 0.02 -0.04 7.74 7.72 2k2bA11 SER 55 H -0.95 0.19 0.11 -0.55 8.46 7.27 2k2bA11 SER 55 HA -0.20 0.05 0.53 -0.75 4.49 4.13 2k2bA11 SER 55 HB2 -0.32 -0.04 0.04 -0.04 3.95 3.59 2k2bA11 SER 55 HB3 -0.17 0.01 0.18 -0.04 3.93 3.91 2k2bA11 THR 56 H -0.07 0.07 -0.35 -0.55 8.28 7.38 2k2bA11 THR 56 HA 0.09 0.07 0.38 -0.75 4.39 4.18 2k2bA11 THR 56 HB 0.13 -0.05 -0.00 -0.04 4.32 4.35 2k2bA11 THR 56 HG23 -0.01 0.01 -0.22 -0.04 1.22 0.96 2k2bA11 GLU 57 H 0.05 0.13 -0.05 -0.55 8.60 8.18 2k2bA11 GLU 57 HA 0.00 -0.02 0.57 -0.75 4.29 4.08 2k2bA11 GLU 57 HB2 0.01 -0.10 -0.19 -0.04 2.09 1.77 2k2bA11 GLU 57 HB3 0.00 0.08 -0.04 -0.04 1.99 2.00 2k2bA11 GLU 57 HG2 0.03 0.05 -0.06 -0.04 2.34 2.33 2k2bA11 GLU 57 HG3 0.04 0.05 -0.08 -0.04 2.34 2.31 2k2bA11 SER 58 H 0.04 0.06 0.20 -0.55 8.46 8.21 2k2bA11 SER 58 HA 0.03 0.13 0.21 -0.75 4.49 4.12 2k2bA11 SER 58 HB2 0.08 0.16 0.17 -0.04 3.95 4.32 2k2bA11 SER 58 HB3 0.07 -0.26 0.18 -0.04 3.93 3.87 2k2bA11 GLU 59 H 0.02 -0.22 -0.02 -0.55 8.60 7.83 2k2bA11 GLU 59 HA 0.01 0.27 0.73 -0.75 4.29 4.54 2k2bA11 GLU 59 HB2 0.01 0.09 -0.24 -0.04 2.09 1.91 2k2bA11 GLU 59 HB3 -0.01 -0.11 -0.01 -0.04 1.99 1.82 2k2bA11 GLU 59 HG2 -0.01 -0.02 -0.14 -0.04 2.34 2.14 2k2bA11 GLU 59 HG3 0.00 0.06 0.07 -0.04 2.34 2.44 2k2bA11 VAL 60 H -0.01 -0.13 0.06 -0.55 8.24 7.61 2k2bA11 VAL 60 HA -0.01 0.29 0.76 -0.75 4.13 4.42 2k2bA11 VAL 60 HB -0.03 -0.26 0.22 -0.04 2.12 2.00 2k2bA11 VAL 60 HG13 -0.01 0.02 0.00 -0.04 0.97 0.94 2k2bA11 VAL 60 HG23 -0.04 0.03 -0.03 -0.04 0.95 0.87 2k2bA11 GLN 61 H -0.00 -0.01 0.09 -0.55 8.47 8.00 2k2bA11 GLN 61 HA -0.00 0.09 0.45 -0.75 4.36 4.15 2k2bA11 GLN 61 HB2 -0.00 0.37 0.04 -0.04 2.15 2.51 2k2bA11 GLN 61 HB3 0.00 -0.09 -0.07 -0.04 2.02 1.82 2k2bA11 GLN 61 HG2 -0.01 0.02 -0.13 -0.04 2.40 2.23 2k2bA11 GLN 61 HG3 -0.02 -0.05 0.16 -0.04 2.39 2.44 2k2bA11 GLN 61 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.82 2k2bA11 GLN 61 HE22 -0.03 0.04 -0.02 -0.04 7.69 7.65 2k2bA11 CYS 62 H 0.01 0.21 0.24 -0.55 8.50 8.42 2k2bA11 CYS 62 HA 0.03 0.04 0.81 -0.75 4.58 4.70 2k2bA11 CYS 62 HB2 0.04 0.34 0.05 -0.04 2.97 3.36 2k2bA11 CYS 62 HB3 0.07 -0.03 0.01 -0.04 2.97 2.98 2k2bA11 GLU 63 H 0.08 0.25 0.26 -0.55 8.60 8.64 2k2bA11 GLU 63 HA 0.07 0.06 0.46 -0.75 4.29 4.12 2k2bA11 GLU 63 HB2 0.09 -0.19 0.19 -0.04 2.09 2.14 2k2bA11 GLU 63 HB3 0.27 0.21 0.07 -0.04 1.99 2.50 2k2bA11 GLU 63 HG2 0.18 0.42 -0.11 -0.04 2.34 2.79 2k2bA11 GLU 63 HG3 0.21 -0.25 0.18 -0.04 2.34 2.44 2k2bA11 LEU 64 H 0.37 0.06 -0.50 -0.55 8.37 7.75 2k2bA11 LEU 64 HA -0.15 0.18 0.54 -0.75 4.35 4.17 2k2bA11 LEU 64 HB2 0.27 0.04 0.01 -0.04 1.64 1.92 2k2bA11 LEU 64 HB3 0.13 -0.04 0.01 -0.04 1.64 1.70 2k2bA11 LEU 64 HG -0.02 0.03 -0.21 -0.04 1.64 1.40 2k2bA11 LEU 64 HD13 -0.34 0.01 0.02 -0.04 0.93 0.59 2k2bA11 LEU 64 HD23 0.19 0.01 -0.07 -0.04 0.89 0.98 2k2bA11 ILE 65 H 0.06 0.20 -0.06 -0.55 8.25 7.91 2k2bA11 ILE 65 HA -0.00 0.12 0.33 -0.75 4.18 3.88 2k2bA11 ILE 65 HB 0.00 -0.05 0.13 -0.04 1.89 1.94 2k2bA11 ILE 65 HG12 0.01 0.07 0.01 -0.04 1.49 1.53 2k2bA11 ILE 65 HG13 0.03 -0.09 0.08 -0.04 1.21 1.19 2k2bA11 ILE 65 HG23 -0.01 0.02 -0.04 -0.04 0.93 0.86 2k2bA11 ILE 65 HD13 -0.00 -0.02 -0.02 -0.04 0.88 0.79 2k2bA11 THR 66 H 0.01 0.04 -0.22 -0.55 8.28 7.56 2k2bA11 THR 66 HA -0.01 0.11 0.59 -0.75 4.39 4.32 2k2bA11 THR 66 HB -0.02 0.03 0.02 -0.04 4.32 4.31 2k2bA11 THR 66 HG23 -0.08 -0.00 0.03 -0.04 1.22 1.13 2k2bA11 GLY 67 H 0.02 0.29 -0.04 -0.55 8.43 8.16 2k2bA11 GLY 67 HA2 -0.05 0.17 0.30 -0.51 4.01 3.91 2k2bA11 GLY 67 HA3 -0.02 0.16 0.73 -0.51 4.01 4.36 2k2bA11 GLU 68 H 0.07 0.22 0.22 -0.55 8.60 8.57 2k2bA11 GLU 68 HA 0.07 0.04 0.75 -0.75 4.29 4.40 2k2bA11 GLU 68 HB2 0.11 -0.03 0.15 -0.04 2.09 2.28 2k2bA11 GLU 68 HB3 0.13 0.11 -0.02 -0.04 1.99 2.18 2k2bA11 GLU 68 HG2 0.09 0.01 -0.00 -0.04 2.34 2.40 2k2bA11 GLU 68 HG3 0.11 -0.11 0.04 -0.04 2.34 2.33 2k2bA11 PHE 69 H 0.23 0.04 0.04 -0.55 8.34 8.09 2k2bA11 PHE 69 HA 0.02 0.18 0.84 -0.75 4.62 4.91 2k2bA11 PHE 69 HB2 0.02 -0.00 0.11 -0.04 3.15 3.24 2k2bA11 PHE 69 HB3 0.03 0.26 0.11 -0.04 3.06 3.42 2k2bA11 PHE 69 HD2 0.02 -0.04 -0.26 -0.04 7.28 6.97 2k2bA11 PHE 69 HE2 0.05 -0.15 -0.15 -0.04 7.38 7.08 2k2bA11 PHE 69 HZ 0.24 0.02 -0.27 -0.04 7.32 7.27 2k2bA11 ASP 70 H 0.11 0.25 0.05 -0.55 8.40 8.27 2k2bA11 ASP 70 HA -0.37 0.23 0.85 -0.75 4.63 4.58 2k2bA11 ASP 70 HB2 -0.09 0.07 -0.23 -0.04 2.71 2.41 2k2bA11 ASP 70 HB3 -0.03 0.06 -0.01 -0.04 2.70 2.67 2k2bA11 PRO 71 HA -0.01 0.17 0.48 -0.51 4.44 4.56 2k2bA11 PRO 71 HB2 -0.74 0.05 0.11 -0.04 2.28 1.67 2k2bA11 PRO 71 HB3 -0.36 0.01 0.01 -0.04 2.02 1.63 2k2bA11 PRO 71 HG2 -0.44 0.05 -0.06 -0.04 2.03 1.53 2k2bA11 PRO 71 HG3 -0.59 0.03 0.00 -0.04 2.03 1.44 2k2bA11 PRO 71 HD2 -0.25 0.08 0.13 -0.04 3.68 3.60 2k2bA11 PRO 71 HD3 -0.53 0.19 0.11 -0.04 3.65 3.38 2k2bA11 LYS 72 H -0.10 0.01 -0.36 -0.55 8.42 7.42 2k2bA11 LYS 72 HA -0.08 0.24 0.91 -0.75 4.32 4.64 2k2bA11 LYS 72 HB2 -0.05 -0.05 0.08 -0.04 1.87 1.81 2k2bA11 LYS 72 HB3 -0.03 0.03 -0.01 -0.04 1.79 1.74 2k2bA11 LYS 72 HG2 -0.05 0.02 -0.03 -0.04 1.46 1.35 2k2bA11 LYS 72 HG3 -0.10 0.07 -0.16 -0.04 1.46 1.23 2k2bA11 LYS 72 HD2 -0.10 0.03 -0.06 -0.04 1.69 1.51 2k2bA11 LYS 72 HD3 -0.15 -0.12 -0.05 -0.04 1.68 1.33 2k2bA11 LYS 72 HE2 -0.07 -0.00 -0.01 -0.04 2.99 2.87 2k2bA11 LYS 72 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.89 2k2bA11 LEU 73 H -0.01 0.03 -0.05 -0.55 8.37 7.79 2k2bA11 LEU 73 HA 0.05 0.13 0.42 -0.75 4.35 4.19 2k2bA11 LEU 73 HB2 0.01 -0.07 0.07 -0.04 1.64 1.61 2k2bA11 LEU 73 HB3 0.02 0.02 0.12 -0.04 1.64 1.76 2k2bA11 LEU 73 HG 0.06 0.13 0.16 -0.04 1.64 1.95 2k2bA11 LEU 73 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.92 2k2bA11 LEU 73 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 2k2bA11 LEU 74 H 0.08 0.44 -0.82 -0.55 8.37 7.52 2k2bA11 LEU 74 HA 0.17 0.30 0.68 -0.75 4.35 4.75 2k2bA11 LEU 74 HB2 0.16 0.06 -0.16 -0.04 1.64 1.65 2k2bA11 LEU 74 HB3 0.12 -0.01 -0.11 -0.04 1.64 1.59 2k2bA11 LEU 74 HG 0.26 -0.02 -0.53 -0.04 1.64 1.30 2k2bA11 LEU 74 HD13 0.37 0.02 -0.07 -0.04 0.93 1.21 2k2bA11 LEU 74 HD23 0.32 -0.03 -0.12 -0.04 0.89 1.01 2k2bA11 PRO 75 HA 0.12 -0.02 0.55 -0.51 4.44 4.58 2k2bA11 PRO 75 HB2 0.14 0.03 0.19 -0.04 2.28 2.59 2k2bA11 PRO 75 HB3 0.08 -0.06 0.12 -0.04 2.02 2.11 2k2bA11 PRO 75 HG2 0.16 0.45 0.18 -0.04 2.03 2.78 2k2bA11 PRO 75 HG3 0.12 -0.05 0.09 -0.04 2.03 2.15 2k2bA11 PRO 75 HD2 0.21 0.03 0.06 -0.04 3.68 3.93 2k2bA11 PRO 75 HD3 0.15 0.40 0.18 -0.04 3.65 4.34 2k2bA11 TYR 76 H -0.07 0.18 0.24 -0.55 8.29 8.09 2k2bA11 TYR 76 HA -0.02 0.10 0.75 -0.75 4.56 4.65 2k2bA11 TYR 76 HB2 -0.00 -0.10 0.04 -0.04 3.06 2.95 2k2bA11 TYR 76 HB3 0.04 0.13 -0.20 -0.04 2.98 2.92 2k2bA11 TYR 76 HD2 0.04 0.28 0.00 -0.04 7.15 7.43 2k2bA11 TYR 76 HE2 0.03 -0.02 -0.00 -0.04 6.85 6.82 2k2bA11 ASP 77 H 0.01 0.07 0.16 -0.55 8.40 8.09 2k2bA11 ASP 77 HA -0.08 0.30 0.83 -0.75 4.63 4.93 2k2bA11 ASP 77 HB2 -0.05 -0.17 0.09 -0.04 2.71 2.53 2k2bA11 ASP 77 HB3 -0.03 -0.08 0.21 -0.04 2.70 2.76 2k2bA11 LYS 78 H 0.00 0.20 0.15 -0.55 8.42 8.22 2k2bA11 LYS 78 HA 0.12 0.17 0.49 -0.75 4.32 4.34 2k2bA11 LYS 78 HB2 0.02 0.07 0.15 -0.04 1.87 2.07 2k2bA11 LYS 78 HB3 -0.01 -0.08 0.19 -0.04 1.79 1.85 2k2bA11 LYS 78 HG2 -0.01 0.01 -0.16 -0.04 1.46 1.25 2k2bA11 LYS 78 HG3 0.02 0.04 0.04 -0.04 1.46 1.51 2k2bA11 LYS 78 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 2k2bA11 LYS 78 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.62 2k2bA11 LYS 78 HE2 -0.00 0.03 0.02 -0.04 2.99 2.99 2k2bA11 LYS 78 HE3 -0.00 -0.03 0.05 -0.04 2.99 2.96 2k2bA11 ARG 79 H -0.05 0.12 0.03 -0.55 8.46 8.01 2k2bA11 ARG 79 HA -0.06 0.13 0.39 -0.75 4.34 4.04 2k2bA11 ARG 79 HB2 -0.43 0.09 -0.05 -0.04 1.90 1.46 2k2bA11 ARG 79 HB3 -0.16 0.04 0.09 -0.04 1.80 1.73 2k2bA11 ARG 79 HG2 -0.11 -0.11 0.07 -0.04 1.67 1.49 2k2bA11 ARG 79 HG3 -0.24 0.03 -0.12 -0.04 1.67 1.30 2k2bA11 ARG 79 HD2 -0.19 0.02 -0.02 -0.04 3.22 2.99 2k2bA11 ARG 79 HD3 -0.11 0.02 0.02 -0.04 3.22 3.12 2k2bA11 LEU 80 H -0.13 -0.04 -0.46 -0.55 8.37 7.20 2k2bA11 LEU 80 HA -0.56 0.08 0.31 -0.75 4.35 3.42 2k2bA11 LEU 80 HB2 -0.24 0.02 0.07 -0.04 1.64 1.46 2k2bA11 LEU 80 HB3 -0.10 -0.23 0.20 -0.04 1.64 1.46 2k2bA11 LEU 80 HG -1.09 -0.01 -0.02 -0.04 1.64 0.48 2k2bA11 LEU 80 HD13 0.06 0.03 0.04 -0.04 0.93 1.01 2k2bA11 LEU 80 HD23 -0.35 0.01 -0.25 -0.04 0.89 0.25 2k2bA11 ALA 81 H 0.07 0.59 -0.08 -0.55 8.40 8.44 2k2bA11 ALA 81 HA 0.07 0.06 0.32 -0.75 4.34 4.04 2k2bA11 ALA 81 HB3 0.13 0.03 0.10 -0.04 1.41 1.62 2k2bA11 TRP 82 H 0.31 0.45 -0.16 -0.55 7.97 8.02 2k2bA11 TRP 82 HA 0.09 0.05 0.36 -0.75 4.62 4.37 2k2bA11 TRP 82 HB2 0.08 0.02 0.10 -0.04 3.23 3.39 2k2bA11 TRP 82 HB3 0.19 0.05 0.08 -0.04 3.23 3.51 2k2bA11 TRP 82 HD1 0.02 0.02 -0.13 -0.04 7.22 7.08 2k2bA11 TRP 82 HE1 -0.03 -0.02 -0.03 -0.04 10.20 10.08 2k2bA11 TRP 82 HE3 0.06 0.00 0.01 -0.04 7.59 7.62 2k2bA11 TRP 82 HZ2 0.01 0.00 -0.00 -0.04 7.44 7.41 2k2bA11 TRP 82 HZ3 0.04 0.02 -0.00 -0.04 7.13 7.14 2k2bA11 TRP 82 HH2 0.02 0.02 -0.00 -0.04 7.19 7.19 2k2bA11 HIS 83 H 0.30 0.43 -0.25 -0.55 8.41 8.35 2k2bA11 HIS 83 HA -0.05 0.02 0.43 -0.75 4.63 4.28 2k2bA11 HIS 83 HB2 -0.23 0.09 0.13 -0.04 3.26 3.21 2k2bA11 HIS 83 HB3 -0.43 -0.04 0.01 -0.04 3.20 2.69 2k2bA11 HIS 83 HD2 0.31 -0.12 -0.02 -0.04 6.97 7.10 2k2bA11 HIS 83 HE1 -0.04 0.05 -0.01 -0.04 7.75 7.70 2k2bA11 PHE 84 H 0.20 0.70 -0.03 -0.55 8.34 8.66 2k2bA11 PHE 84 HA 0.11 0.00 0.57 -0.75 4.62 4.55 2k2bA11 PHE 84 HB2 0.05 0.18 0.10 -0.04 3.15 3.44 2k2bA11 PHE 84 HB3 0.07 -0.02 -0.05 -0.04 3.06 3.02 2k2bA11 PHE 84 HD2 0.03 -0.00 -0.11 -0.04 7.28 7.16 2k2bA11 PHE 84 HE2 -0.03 -0.02 -0.05 -0.04 7.38 7.24 2k2bA11 PHE 84 HZ 0.02 0.01 -0.06 -0.04 7.32 7.24 2k2bA11 LYS 85 H 0.17 0.60 -0.15 -0.55 8.42 8.48 2k2bA11 LYS 85 HA 0.23 -0.04 0.50 -0.75 4.32 4.26 2k2bA11 LYS 85 HB2 0.09 0.06 0.14 -0.04 1.87 2.12 2k2bA11 LYS 85 HB3 -0.20 0.14 0.23 -0.04 1.79 1.92 2k2bA11 LYS 85 HG2 -0.20 0.02 -0.33 -0.04 1.46 0.91 2k2bA11 LYS 85 HG3 0.21 0.02 0.01 -0.04 1.46 1.67 2k2bA11 LYS 85 HD2 0.06 -0.03 -0.00 -0.04 1.69 1.68 2k2bA11 LYS 85 HD3 -0.72 -0.02 0.02 -0.04 1.68 0.92 2k2bA11 LYS 85 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 2k2bA11 LYS 85 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.90 2k2bA11 GLU 86 H -0.23 0.60 -0.08 -0.55 8.60 8.34 2k2bA11 GLU 86 HA -0.12 0.05 0.18 -0.75 4.29 3.65 2k2bA11 GLU 86 HB2 -0.13 0.06 0.08 -0.04 2.09 2.06 2k2bA11 GLU 86 HB3 -0.02 -0.14 0.07 -0.04 1.99 1.86 2k2bA11 GLU 86 HG2 -1.12 0.24 0.12 -0.04 2.34 1.54 2k2bA11 GLU 86 HG3 -0.55 -0.12 0.04 -0.04 2.34 1.68 2k2bA11 PHE 87 H 0.21 0.22 -0.71 -0.55 8.34 7.51 2k2bA11 PHE 87 HA -0.19 0.06 0.44 -0.75 4.62 4.18 2k2bA11 PHE 87 HB2 0.10 0.26 0.12 -0.04 3.15 3.60 2k2bA11 PHE 87 HB3 -0.15 -0.03 0.11 -0.04 3.06 2.95 2k2bA11 PHE 87 HD2 -0.95 0.04 -0.11 -0.04 7.28 6.22 2k2bA11 PHE 87 HE2 -0.69 0.04 -0.16 -0.04 7.38 6.52 2k2bA11 PHE 87 HZ -0.45 -0.10 -0.01 -0.04 7.32 6.71 2k2bA11 CYS 88 H 0.03 0.60 0.04 -0.55 8.50 8.62 2k2bA11 CYS 88 HA -0.30 -0.01 0.83 -0.75 4.58 4.35 2k2bA11 CYS 88 HB2 -0.60 0.07 0.12 -0.04 2.97 2.52 2k2bA11 CYS 88 HB3 -1.27 -0.07 0.10 -0.04 2.97 1.68 2k2bA11 TYR 89 H 0.14 0.33 0.22 -0.55 8.29 8.43 2k2bA11 TYR 89 HA 0.29 -0.03 0.33 -0.75 4.56 4.39 2k2bA11 TYR 89 HB2 0.33 -0.05 0.09 -0.04 3.06 3.38 2k2bA11 TYR 89 HB3 0.09 -0.01 0.26 -0.04 2.98 3.27 2k2bA11 TYR 89 HD2 0.11 -0.03 0.03 -0.04 7.15 7.22 2k2bA11 TYR 89 HE2 -0.00 -0.01 -0.00 -0.04 6.85 6.79 2k2bA11 LYS 90 H 0.02 0.45 -0.48 -0.55 8.42 7.86 2k2bA11 LYS 90 HA -0.15 0.07 0.82 -0.75 4.32 4.31 2k2bA11 LYS 90 HB2 -0.07 -0.05 -0.34 -0.04 1.87 1.37 2k2bA11 LYS 90 HB3 0.01 0.13 -0.25 -0.04 1.79 1.64 2k2bA11 LYS 90 HG2 -0.10 -0.21 0.03 -0.04 1.46 1.15 2k2bA11 LYS 90 HG3 -0.09 -0.14 -0.05 -0.04 1.46 1.14 2k2bA11 LYS 90 HD2 -0.03 0.18 -0.03 -0.04 1.69 1.77 2k2bA11 LYS 90 HD3 -0.06 0.04 -0.46 -0.04 1.68 1.16 2k2bA11 LYS 90 HE2 -0.09 -0.22 -0.05 -0.04 2.99 2.59 2k2bA11 LYS 90 HE3 -0.10 -0.17 -0.17 -0.04 2.99 2.51 2k2bA11 THR 91 H -0.10 0.10 0.10 -0.55 8.28 7.82 2k2bA11 THR 91 HA -0.06 -0.06 0.40 -0.75 4.39 3.90 2k2bA11 THR 91 HB -0.08 0.07 0.06 -0.04 4.32 4.33 2k2bA11 THR 91 HG23 -0.06 0.04 0.01 -0.04 1.22 1.18 2k2bA11 SER 92 H -0.05 -0.03 0.20 -0.55 8.46 8.04 2k2bA11 SER 92 HA -0.07 0.10 0.54 -0.75 4.49 4.31 2k2bA11 SER 92 HB2 -0.03 -0.02 0.12 -0.04 3.95 3.99 2k2bA11 SER 92 HB3 -0.03 -0.02 -0.00 -0.04 3.93 3.84 2k2bA11 ALA 93 H -0.12 0.26 0.11 -0.55 8.40 8.10 2k2bA11 ALA 93 HA -0.29 0.01 0.58 -0.75 4.34 3.90 2k2bA11 ALA 93 HB3 -0.16 0.13 0.01 -0.04 1.41 1.35 2k2bA11 HIS 94 H -0.35 0.08 -0.01 -0.55 8.41 7.58 2k2bA11 HIS 94 HA -0.07 0.13 0.45 -0.75 4.63 4.38 2k2bA11 HIS 94 HB2 0.01 0.12 0.13 -0.04 3.26 3.48 2k2bA11 HIS 94 HB3 -0.02 -0.14 0.08 -0.04 3.20 3.08 2k2bA11 HIS 94 HD2 -0.03 -0.03 0.03 -0.04 6.97 6.89 2k2bA11 HIS 94 HE1 -0.02 -0.01 0.03 -0.04 7.75 7.70 2k2bA11 GLY 95 H -0.07 0.24 0.35 -0.55 8.43 8.40 2k2bA11 GLY 95 HA2 -0.01 -0.06 0.38 -0.51 4.01 3.80 2k2bA11 GLY 95 HA3 -0.01 0.14 0.80 -0.51 4.01 4.43 2k2bA11 ILE 96 H -0.13 0.58 0.09 -0.55 8.25 8.23 2k2bA11 ILE 96 HA -0.12 -0.10 0.56 -0.75 4.18 3.77 2k2bA11 ILE 96 HB -0.07 0.04 -0.05 -0.04 1.89 1.76 2k2bA11 ILE 96 HG12 -0.11 0.33 -0.31 -0.04 1.49 1.36 2k2bA11 ILE 96 HG13 -0.08 -0.09 -0.42 -0.04 1.21 0.57 2k2bA11 ILE 96 HG23 -0.11 -0.02 -0.13 -0.04 0.93 0.63 2k2bA11 ILE 96 HD13 -0.05 -0.02 -0.16 -0.04 0.88 0.61 2k2bA11 PRO 97 HA -0.48 0.07 0.44 -0.51 4.44 3.95 2k2bA11 PRO 97 HB2 -1.17 -0.14 0.19 -0.04 2.28 1.13 2k2bA11 PRO 97 HB3 -1.30 0.03 0.11 -0.04 2.02 0.82 2k2bA11 PRO 97 HG2 -0.14 0.28 0.14 -0.04 2.03 2.27 2k2bA11 PRO 97 HG3 -0.29 -0.04 -0.08 -0.04 2.03 1.58 2k2bA11 PRO 97 HD2 -0.18 0.02 0.25 -0.04 3.68 3.73 2k2bA11 PRO 97 HD3 -0.16 0.08 0.07 -0.04 3.65 3.61 2k2bA11 MET 98 H -0.45 0.09 0.03 -0.55 8.47 7.59 2k2bA11 MET 98 HA -0.07 0.33 0.75 -0.75 4.52 4.78 2k2bA11 MET 98 HB2 0.07 -0.24 0.17 -0.04 2.15 2.11 2k2bA11 MET 98 HB3 0.44 0.08 -0.06 -0.04 2.03 2.45 2k2bA11 MET 98 HG2 0.04 0.08 0.04 -0.04 2.63 2.74 2k2bA11 MET 98 HG3 0.00 -0.07 -0.02 -0.04 2.56 2.43 2k2bA11 MET 98 HE3 0.36 0.02 -0.05 -0.04 2.10 2.39 2k2bA11 ILE 99 H -0.03 0.07 0.10 -0.55 8.25 7.83 2k2bA11 ILE 99 HA -0.00 0.14 0.50 -0.75 4.18 4.06 2k2bA11 ILE 99 HB 0.07 0.02 0.11 -0.04 1.89 2.05 2k2bA11 ILE 99 HG12 0.25 -0.04 -0.02 -0.04 1.49 1.64 2k2bA11 ILE 99 HG13 0.10 -0.01 -0.14 -0.04 1.21 1.12 2k2bA11 ILE 99 HG23 0.17 -0.01 -0.02 -0.04 0.93 1.03 2k2bA11 ILE 99 HD13 0.09 0.02 0.05 -0.04 0.88 0.99 2k2bA11 GLY 100 H 0.02 -0.05 -0.19 -0.55 8.43 7.67 2k2bA11 GLY 100 HA2 0.01 0.12 0.69 -0.51 4.01 4.33 2k2bA11 GLY 100 HA3 0.03 -0.05 0.19 -0.51 4.01 3.67 2k2bA11 GLU 101 H -0.01 0.07 0.09 -0.55 8.60 8.22 2k2bA11 GLU 101 HA -0.06 0.17 0.66 -0.75 4.29 4.30 2k2bA11 GLU 101 HB2 -0.03 0.15 0.03 -0.04 2.09 2.20 2k2bA11 GLU 101 HB3 -0.03 0.04 0.04 -0.04 1.99 2.00 2k2bA11 GLU 101 HG2 -0.01 -0.08 0.13 -0.04 2.34 2.34 2k2bA11 GLU 101 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.30 2k2bA11 ALA 102 H -0.06 0.23 0.16 -0.55 8.40 8.19 2k2bA11 ALA 102 HA -0.00 0.14 0.84 -0.75 4.34 4.57 2k2bA11 ALA 102 HB3 0.02 -0.01 -0.13 -0.04 1.41 1.25 2k2bA11 PRO 103 HA -0.01 0.02 0.40 -0.51 4.44 4.34 2k2bA11 PRO 103 HB2 -0.03 -0.00 0.10 -0.04 2.28 2.31 2k2bA11 PRO 103 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 2k2bA11 PRO 103 HG2 -0.02 0.00 0.07 -0.04 2.03 2.05 2k2bA11 PRO 103 HG3 -0.01 0.04 0.06 -0.04 2.03 2.07 2k2bA11 PRO 103 HD2 -0.02 0.09 0.16 -0.04 3.68 3.88 2k2bA11 PRO 103 HD3 -0.01 0.16 0.19 -0.04 3.65 3.95 2k2bA11 LEU 104 H -0.01 0.13 0.24 -0.55 8.37 8.19 2k2bA11 LEU 104 HA 0.00 0.06 0.56 -0.75 4.35 4.23 2k2bA11 LEU 104 HB2 -0.08 0.00 0.08 -0.04 1.64 1.60 2k2bA11 LEU 104 HB3 -0.03 0.04 0.15 -0.04 1.64 1.76 2k2bA11 LEU 104 HG 0.03 -0.05 0.06 -0.04 1.64 1.65 2k2bA11 LEU 104 HD13 0.12 0.02 -0.07 -0.04 0.93 0.96 2k2bA11 LEU 104 HD23 0.01 -0.01 0.16 -0.04 0.89 1.01 2k2bA11 GLU 105 H -0.07 0.22 0.26 -0.55 8.60 8.46 2k2bA11 GLU 105 HA -0.10 0.17 0.81 -0.75 4.29 4.42 2k2bA11 GLU 105 HB2 -0.04 0.07 -0.16 -0.04 2.09 1.91 2k2bA11 GLU 105 HB3 -0.07 0.01 0.02 -0.04 1.99 1.91 2k2bA11 GLU 105 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.22 2k2bA11 GLU 105 HG3 0.01 -0.06 -0.21 -0.04 2.34 2.04 2k2bA11 HIS 106 H 0.03 0.20 0.05 -0.55 8.41 8.14 2k2bA11 HIS 106 HA 0.05 0.16 0.91 -0.75 4.63 4.99 2k2bA11 HIS 106 HB2 -0.04 -0.02 0.11 -0.04 3.26 3.27 2k2bA11 HIS 106 HB3 -0.04 0.05 -0.00 -0.04 3.20 3.16 2k2bA11 HIS 106 HD2 0.01 -0.00 -0.11 -0.04 6.97 6.82 2k2bA11 HIS 106 HE1 -0.01 0.05 -0.15 -0.04 7.75 7.60 2k2bA11 HIS 107 H 0.14 0.17 0.07 -0.55 8.41 8.25 2k2bA11 HIS 107 HA 0.01 0.14 0.72 -0.75 4.63 4.74 2k2bA11 HIS 107 HB2 0.00 0.02 0.02 -0.04 3.26 3.25 2k2bA11 HIS 107 HB3 0.02 0.02 -0.01 -0.04 3.20 3.18 2k2bA11 HIS 107 HD2 0.05 0.02 0.01 -0.04 6.97 7.00 2k2bA11 HIS 107 HE1 0.07 0.02 -0.03 -0.04 7.75 7.77 2k2bA11 HIS 108 H -0.48 0.14 0.08 -0.55 8.41 7.60 2k2bA11 HIS 108 HA -0.16 0.12 0.41 -0.75 4.63 4.24 2k2bA11 HIS 108 HB2 -0.33 -0.02 0.21 -0.04 3.26 3.08 2k2bA11 HIS 108 HB3 -0.37 0.01 0.09 -0.04 3.20 2.89 2k2bA11 HIS 108 HD2 -0.21 -0.03 0.09 -0.04 6.97 6.78 2k2bA11 HIS 108 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.68 2k2bA11 HIS 109 H 0.06 0.54 0.26 -0.55 8.41 8.73 2k2bA11 HIS 109 HA 0.03 0.05 0.60 -0.75 4.63 4.55 2k2bA11 HIS 109 HB2 0.10 -0.02 0.04 -0.04 3.26 3.34 2k2bA11 HIS 109 HB3 0.09 0.02 0.20 -0.04 3.20 3.46 2k2bA11 HIS 109 HD2 0.09 -0.03 -0.01 -0.04 6.97 6.98 2k2bA11 HIS 109 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 2k2bA11 HIS 110 H -0.15 0.22 0.19 -0.55 8.41 8.12 2k2bA11 HIS 110 HA -0.20 0.08 0.56 -0.75 4.63 4.31 2k2bA11 HIS 110 HB2 -0.05 -0.01 0.11 -0.04 3.26 3.27 2k2bA11 HIS 110 HB3 -0.10 -0.02 0.02 -0.04 3.20 3.06 2k2bA11 HIS 110 HD2 -0.05 0.00 -0.06 -0.04 6.97 6.82 2k2bA11 HIS 110 HE1 -0.03 -0.03 0.05 -0.04 7.75 7.70 2k2bA11 HIS 111 H -0.48 0.19 0.09 -0.55 8.41 7.66 2k2bA11 HIS 111 HA -0.08 0.21 0.62 -0.75 4.63 4.63 2k2bA11 HIS 111 HB2 -0.03 -0.01 0.05 -0.04 3.26 3.22 2k2bA11 HIS 111 HB3 -0.24 0.08 -0.16 -0.04 3.20 2.84 2k2bA11 HIS 111 HD2 -0.17 0.25 -0.06 -0.04 6.97 6.95 2k2bA11 HIS 111 HE1 0.02 -0.01 0.02 -0.04 7.75 7.74