============================================================================= 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 -0.682 -0.241 -0.038 -99.200 -91.000 TRP6 3 1.020 -2.595 1.142 -0.006 -99.200 -91.000 TYR 10 0.840 -10.464 -5.777 -10.262 -99.200 -91.000 HIS 12 0.900 -9.938 -7.625 -14.685 -99.200 -91.000 TYR 19 0.840 0.871 -8.763 -14.980 -99.200 -91.000 TYR 24 0.840 11.508 -10.781 -5.733 -99.200 -91.000 TYR 30 0.840 8.933 -9.306 -11.533 -99.200 -91.000 PHE 37 1.000 -0.958 -14.261 -19.001 -99.200 -91.000 TYR 43 0.840 9.382 -16.774 -19.288 -99.200 -91.000 TYR 44 0.840 14.192 -20.448 -21.341 -99.200 -91.000 PHE 47 1.000 16.094 -10.035 -21.295 -99.200 -91.000 TYR 49 0.840 13.385 -14.952 -13.739 -99.200 -91.000 PHE 53 1.000 17.258 -16.895 -12.993 -99.200 -91.000 PHE 69 1.000 4.677 -12.703 -5.962 -99.200 -91.000 TYR 76 0.840 -1.685 -24.996 -8.141 -99.200 -91.000 TRP 82 1.040 7.515 -22.644 -15.571 -99.200 -91.000 TRP6 82 1.020 7.877 -24.967 -15.737 -99.200 -91.000 HIS 83 0.900 6.260 -15.211 -16.393 -99.200 -91.000 PHE 84 1.000 2.345 -13.969 -11.583 -99.200 -91.000 PHE 87 1.000 8.625 -13.601 -13.377 -99.200 -91.000 TYR 89 0.840 6.068 -21.373 -3.521 -99.200 -91.000 HIS 94 0.900 17.806 -28.488 -7.313 -99.200 -91.000 HIS 106 0.900 23.178 -15.161 -13.520 -99.200 -91.000 HIS 107 0.900 30.461 -18.275 -11.010 -99.200 -91.000 HIS 108 0.900 24.680 -13.237 -4.923 -99.200 -91.000 HIS 109 0.900 32.213 -17.925 -3.122 -99.200 -91.000 HIS 110 0.900 24.663 -14.125 0.681 -99.200 -91.000 HIS 111 0.900 26.426 -22.916 1.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2bA7 MET 1 HA -0.10 0.02 0.17 -0.75 4.52 3.85 2k2bA7 MET 1 HB2 -0.02 0.04 0.05 -0.04 2.15 2.17 2k2bA7 MET 1 HB3 -0.01 -0.09 0.06 -0.04 2.03 1.95 2k2bA7 MET 1 HG2 0.06 -0.05 -0.30 -0.04 2.63 2.30 2k2bA7 MET 1 HG3 0.01 0.03 -0.01 -0.04 2.56 2.55 2k2bA7 MET 1 HE3 0.07 0.00 -0.02 -0.04 2.10 2.12 2k2bA7 SER 2 H -0.03 0.16 0.10 -0.55 8.46 8.14 2k2bA7 SER 2 HA 0.13 0.05 0.43 -0.75 4.49 4.35 2k2bA7 SER 2 HB2 -0.04 -0.03 0.23 -0.04 3.95 4.07 2k2bA7 SER 2 HB3 0.03 -0.07 0.12 -0.04 3.93 3.97 2k2bA7 TRP 3 H 0.51 0.23 0.27 -0.55 7.97 8.43 2k2bA7 TRP 3 HA -0.02 0.12 0.50 -0.75 4.62 4.47 2k2bA7 TRP 3 HB2 -0.01 -0.01 0.11 -0.04 3.23 3.28 2k2bA7 TRP 3 HB3 -0.01 0.02 0.07 -0.04 3.23 3.27 2k2bA7 TRP 3 HD1 -0.01 -0.06 0.17 -0.04 7.22 7.27 2k2bA7 TRP 3 HE1 -0.01 0.01 0.04 -0.04 10.20 10.20 2k2bA7 TRP 3 HE3 -0.01 -0.03 0.02 -0.04 7.59 7.53 2k2bA7 TRP 3 HZ2 -0.01 0.00 0.01 -0.04 7.44 7.41 2k2bA7 TRP 3 HZ3 -0.01 -0.00 -0.00 -0.04 7.13 7.07 2k2bA7 TRP 3 HH2 -0.01 0.00 0.00 -0.04 7.19 7.14 2k2bA7 MET 4 H 0.18 0.06 -0.26 -0.55 8.47 7.90 2k2bA7 MET 4 HA 0.10 0.09 0.33 -0.75 4.52 4.29 2k2bA7 MET 4 HB2 0.02 -0.16 0.04 -0.04 2.15 2.00 2k2bA7 MET 4 HB3 0.06 0.11 -0.30 -0.04 2.03 1.86 2k2bA7 MET 4 HG2 0.06 0.21 0.00 -0.04 2.63 2.85 2k2bA7 MET 4 HG3 0.08 0.02 -0.03 -0.04 2.56 2.59 2k2bA7 MET 4 HE3 0.06 0.05 0.06 -0.04 2.10 2.23 2k2bA7 GLN 5 H -0.03 0.06 -0.11 -0.55 8.47 7.84 2k2bA7 GLN 5 HA -0.10 0.09 0.41 -0.75 4.36 4.00 2k2bA7 GLN 5 HB2 -0.09 0.13 0.08 -0.04 2.15 2.23 2k2bA7 GLN 5 HB3 -0.13 0.01 0.01 -0.04 2.02 1.87 2k2bA7 GLN 5 HG2 -0.18 -0.08 0.09 -0.04 2.40 2.19 2k2bA7 GLN 5 HG3 -0.17 -0.04 0.10 -0.04 2.39 2.24 2k2bA7 GLN 5 HE21 -0.42 -0.02 0.07 -0.04 6.97 6.56 2k2bA7 GLN 5 HE22 -1.66 0.06 -0.11 -0.04 7.69 5.93 2k2bA7 ASN 6 H -0.03 0.48 -0.34 -0.55 8.53 8.09 2k2bA7 ASN 6 HA -0.06 0.04 0.30 -0.75 4.76 4.29 2k2bA7 ASN 6 HB2 -0.18 0.08 -0.00 -0.04 2.88 2.74 2k2bA7 ASN 6 HB3 -0.05 0.06 0.15 -0.04 2.79 2.91 2k2bA7 ASN 6 HD21 -0.18 -0.02 -0.04 -0.04 7.03 6.76 2k2bA7 ASN 6 HD22 -0.19 0.01 -0.04 -0.04 7.74 7.49 2k2bA7 LEU 7 H 0.05 0.63 -0.11 -0.55 8.37 8.40 2k2bA7 LEU 7 HA 0.06 0.07 0.57 -0.75 4.35 4.30 2k2bA7 LEU 7 HB2 0.08 0.16 0.16 -0.04 1.64 2.01 2k2bA7 LEU 7 HB3 0.07 -0.12 -0.05 -0.04 1.64 1.50 2k2bA7 LEU 7 HG 0.09 -0.05 -0.04 -0.04 1.64 1.60 2k2bA7 LEU 7 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.91 2k2bA7 LEU 7 HD23 0.16 0.04 -0.02 -0.04 0.89 1.03 2k2bA7 LYS 8 H 0.03 0.59 -0.09 -0.55 8.42 8.40 2k2bA7 LYS 8 HA 0.02 -0.08 0.39 -0.75 4.32 3.89 2k2bA7 LYS 8 HB2 0.05 0.04 0.06 -0.04 1.87 1.98 2k2bA7 LYS 8 HB3 -0.01 0.04 0.18 -0.04 1.79 1.96 2k2bA7 LYS 8 HG2 0.09 -0.07 0.04 -0.04 1.46 1.48 2k2bA7 LYS 8 HG3 0.18 -0.02 -0.05 -0.04 1.46 1.52 2k2bA7 LYS 8 HD2 -0.06 -0.02 -0.12 -0.04 1.69 1.45 2k2bA7 LYS 8 HD3 -0.03 0.01 -0.30 -0.04 1.68 1.32 2k2bA7 LYS 8 HE2 -0.05 0.23 -0.01 -0.04 2.99 3.12 2k2bA7 LYS 8 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.84 2k2bA7 ASN 9 H 0.01 0.46 -0.46 -0.55 8.53 8.00 2k2bA7 ASN 9 HA -0.01 0.07 0.46 -0.75 4.76 4.53 2k2bA7 ASN 9 HB2 0.01 0.19 0.08 -0.04 2.88 3.11 2k2bA7 ASN 9 HB3 0.00 -0.05 0.08 -0.04 2.79 2.79 2k2bA7 ASN 9 HD21 -0.04 0.06 -0.02 -0.04 7.03 6.99 2k2bA7 ASN 9 HD22 -0.06 -0.11 -0.04 -0.04 7.74 7.49 2k2bA7 TYR 10 H 0.14 0.43 -0.58 -0.55 8.29 7.73 2k2bA7 TYR 10 HA 0.03 0.16 0.75 -0.75 4.56 4.74 2k2bA7 TYR 10 HB2 0.02 -0.00 0.06 -0.04 3.06 3.10 2k2bA7 TYR 10 HB3 0.04 0.12 0.11 -0.04 2.98 3.21 2k2bA7 TYR 10 HD2 0.07 0.01 -0.00 -0.04 7.15 7.18 2k2bA7 TYR 10 HE2 0.06 -0.04 0.01 -0.04 6.85 6.84 2k2bA7 GLN 11 H 0.03 0.39 -0.31 -0.55 8.47 8.03 2k2bA7 GLN 11 HA -0.10 -0.23 0.33 -0.75 4.36 3.60 2k2bA7 GLN 11 HB2 -0.05 -0.03 0.16 -0.04 2.15 2.19 2k2bA7 GLN 11 HB3 -0.04 0.16 0.14 -0.04 2.02 2.24 2k2bA7 GLN 11 HG2 -0.01 0.05 -0.35 -0.04 2.40 2.05 2k2bA7 GLN 11 HG3 -0.06 -0.23 -0.10 -0.04 2.39 1.96 2k2bA7 GLN 11 HE21 -0.12 -0.02 -0.05 -0.04 6.97 6.74 2k2bA7 GLN 11 HE22 -0.05 0.03 -0.07 -0.04 7.69 7.56 2k2bA7 HIS 12 H -0.41 -0.22 0.25 -0.55 8.41 7.47 2k2bA7 HIS 12 HA -0.10 0.26 0.91 -0.75 4.63 4.95 2k2bA7 HIS 12 HB2 -0.14 -0.03 0.06 -0.04 3.26 3.11 2k2bA7 HIS 12 HB3 -0.30 0.16 -0.05 -0.04 3.20 2.97 2k2bA7 HIS 12 HD2 -0.07 0.01 -0.11 -0.04 6.97 6.75 2k2bA7 HIS 12 HE1 0.14 -0.03 0.03 -0.04 7.75 7.84 2k2bA7 LEU 13 H -0.55 -0.20 0.14 -0.55 8.37 7.21 2k2bA7 LEU 13 HA -0.09 0.31 0.98 -0.75 4.35 4.79 2k2bA7 LEU 13 HB2 -0.03 0.07 -0.08 -0.04 1.64 1.56 2k2bA7 LEU 13 HB3 -0.25 -0.21 0.19 -0.04 1.64 1.33 2k2bA7 LEU 13 HG -0.08 0.04 -0.12 -0.04 1.64 1.43 2k2bA7 LEU 13 HD13 -0.04 0.02 0.02 -0.04 0.93 0.89 2k2bA7 LEU 13 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 2k2bA7 ARG 14 H -0.16 0.08 0.11 -0.55 8.46 7.94 2k2bA7 ARG 14 HA 0.13 0.22 0.55 -0.75 4.34 4.49 2k2bA7 ARG 14 HB2 -0.10 0.08 -0.14 -0.04 1.90 1.70 2k2bA7 ARG 14 HB3 -0.01 -0.05 0.08 -0.04 1.80 1.79 2k2bA7 ARG 14 HG2 0.17 -0.05 0.13 -0.04 1.67 1.88 2k2bA7 ARG 14 HG3 0.12 0.08 0.08 -0.04 1.67 1.91 2k2bA7 ARG 14 HD2 0.03 0.11 0.03 -0.04 3.22 3.35 2k2bA7 ARG 14 HD3 -0.09 0.01 0.01 -0.04 3.22 3.11 2k2bA7 ASP 15 H -0.15 0.02 0.01 -0.55 8.40 7.74 2k2bA7 ASP 15 HA -0.06 0.07 0.30 -0.75 4.63 4.18 2k2bA7 ASP 15 HB2 -0.22 0.06 0.13 -0.04 2.71 2.64 2k2bA7 ASP 15 HB3 -0.06 0.01 0.01 -0.04 2.70 2.62 2k2bA7 PRO 16 HA 0.24 0.19 0.39 -0.51 4.44 4.75 2k2bA7 PRO 16 HB2 0.08 -0.02 0.13 -0.04 2.28 2.43 2k2bA7 PRO 16 HB3 0.11 0.10 0.12 -0.04 2.02 2.32 2k2bA7 PRO 16 HG2 0.06 0.03 0.12 -0.04 2.03 2.20 2k2bA7 PRO 16 HG3 0.07 0.17 0.14 -0.04 2.03 2.37 2k2bA7 PRO 16 HD2 0.04 0.00 0.21 -0.04 3.68 3.89 2k2bA7 PRO 16 HD3 0.02 0.11 0.16 -0.04 3.65 3.90 2k2bA7 SER 17 H 0.05 0.20 0.08 -0.55 8.46 8.24 2k2bA7 SER 17 HA 0.08 0.08 0.30 -0.75 4.49 4.19 2k2bA7 SER 17 HB2 0.05 0.05 0.00 -0.04 3.95 4.02 2k2bA7 SER 17 HB3 0.05 0.04 0.10 -0.04 3.93 4.08 2k2bA7 GLU 18 H -0.01 0.04 -0.59 -0.55 8.60 7.50 2k2bA7 GLU 18 HA 0.04 0.07 0.35 -0.75 4.29 3.99 2k2bA7 GLU 18 HB2 -0.24 0.17 -0.06 -0.04 2.09 1.92 2k2bA7 GLU 18 HB3 -0.08 0.05 -0.11 -0.04 1.99 1.81 2k2bA7 GLU 18 HG2 0.01 0.05 -0.16 -0.04 2.34 2.19 2k2bA7 GLU 18 HG3 0.04 -0.04 -0.49 -0.04 2.34 1.81 2k2bA7 TYR 19 H -0.10 0.36 -0.13 -0.55 8.29 7.87 2k2bA7 TYR 19 HA 0.21 0.06 0.45 -0.75 4.56 4.53 2k2bA7 TYR 19 HB2 0.13 0.11 0.16 -0.04 3.06 3.42 2k2bA7 TYR 19 HB3 0.17 -0.03 -0.05 -0.04 2.98 3.02 2k2bA7 TYR 19 HD2 0.20 -0.04 -0.05 -0.04 7.15 7.22 2k2bA7 TYR 19 HE2 0.39 -0.01 -0.15 -0.04 6.85 7.04 2k2bA7 MET 20 H 0.22 0.57 -0.04 -0.55 8.47 8.67 2k2bA7 MET 20 HA 0.16 0.02 0.31 -0.75 4.52 4.25 2k2bA7 MET 20 HB2 0.12 -0.00 0.03 -0.04 2.15 2.26 2k2bA7 MET 20 HB3 0.10 0.03 0.07 -0.04 2.03 2.20 2k2bA7 MET 20 HG2 0.07 0.03 -0.12 -0.04 2.63 2.57 2k2bA7 MET 20 HG3 0.08 -0.01 0.04 -0.04 2.56 2.63 2k2bA7 MET 20 HE3 0.04 -0.00 -0.02 -0.04 2.10 2.08 2k2bA7 SER 21 H 0.12 0.39 -0.51 -0.55 8.46 7.91 2k2bA7 SER 21 HA 0.07 0.09 0.71 -0.75 4.49 4.60 2k2bA7 SER 21 HB2 0.07 0.02 0.06 -0.04 3.95 4.06 2k2bA7 SER 21 HB3 0.09 0.09 0.13 -0.04 3.93 4.20 2k2bA7 GLN 22 H 0.16 0.47 -0.06 -0.55 8.47 8.49 2k2bA7 GLN 22 HA 0.12 -0.10 0.36 -0.75 4.36 3.99 2k2bA7 GLN 22 HB2 0.34 0.06 0.18 -0.04 2.15 2.69 2k2bA7 GLN 22 HB3 0.41 -0.06 0.04 -0.04 2.02 2.37 2k2bA7 GLN 22 HG2 0.11 -0.02 -0.07 -0.04 2.40 2.38 2k2bA7 GLN 22 HG3 0.24 -0.02 -0.09 -0.04 2.39 2.47 2k2bA7 GLN 22 HE21 -0.01 -0.06 -0.17 -0.04 6.97 6.69 2k2bA7 GLN 22 HE22 -0.34 -0.06 -0.09 -0.04 7.69 7.16 2k2bA7 VAL 23 H 0.12 0.19 -0.80 -0.55 8.24 7.20 2k2bA7 VAL 23 HA -0.35 -0.08 0.25 -0.75 4.13 3.18 2k2bA7 VAL 23 HB 0.10 0.07 -0.01 -0.04 2.12 2.24 2k2bA7 VAL 23 HG13 0.02 -0.00 -0.04 -0.04 0.97 0.91 2k2bA7 VAL 23 HG23 0.01 -0.06 -0.26 -0.04 0.95 0.60 2k2bA7 TYR 24 H -1.95 0.11 0.10 -0.55 8.29 6.00 2k2bA7 TYR 24 HA -0.23 0.10 0.85 -0.75 4.56 4.53 2k2bA7 TYR 24 HB2 -0.12 0.06 0.07 -0.04 3.06 3.03 2k2bA7 TYR 24 HB3 -0.53 0.01 0.21 -0.04 2.98 2.62 2k2bA7 TYR 24 HD2 -0.04 0.00 0.04 -0.04 7.15 7.11 2k2bA7 TYR 24 HE2 0.01 0.13 0.07 -0.04 6.85 7.02 2k2bA7 GLY 25 H 0.00 0.62 0.19 -0.55 8.43 8.70 2k2bA7 GLY 25 HA2 -0.14 0.03 0.40 -0.51 4.01 3.78 2k2bA7 GLY 25 HA3 -0.25 0.05 0.94 -0.51 4.01 4.24 2k2bA7 ASP 26 H -0.03 0.52 0.22 -0.55 8.40 8.55 2k2bA7 ASP 26 HA -0.00 0.22 0.77 -0.75 4.63 4.86 2k2bA7 ASP 26 HB2 0.00 0.09 0.17 -0.04 2.71 2.93 2k2bA7 ASP 26 HB3 0.06 -0.16 0.24 -0.04 2.70 2.79 2k2bA7 PRO 27 HA 0.04 0.11 0.19 -0.51 4.44 4.27 2k2bA7 PRO 27 HB2 0.04 0.04 -0.01 -0.04 2.28 2.31 2k2bA7 PRO 27 HB3 0.03 0.10 0.07 -0.04 2.02 2.17 2k2bA7 PRO 27 HG2 0.02 -0.08 0.11 -0.04 2.03 2.05 2k2bA7 PRO 27 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 2k2bA7 PRO 27 HD2 0.01 0.07 0.24 -0.04 3.68 3.96 2k2bA7 PRO 27 HD3 0.01 0.30 0.19 -0.04 3.65 4.11 2k2bA7 LEU 28 H 0.05 0.13 -0.12 -0.55 8.37 7.88 2k2bA7 LEU 28 HA 0.07 0.11 0.34 -0.75 4.35 4.11 2k2bA7 LEU 28 HB2 0.06 -0.05 0.06 -0.04 1.64 1.67 2k2bA7 LEU 28 HB3 0.06 0.05 -0.02 -0.04 1.64 1.70 2k2bA7 LEU 28 HG 0.03 -0.04 0.05 -0.04 1.64 1.65 2k2bA7 LEU 28 HD13 0.03 0.02 -0.00 -0.04 0.93 0.93 2k2bA7 LEU 28 HD23 0.04 0.01 -0.04 -0.04 0.89 0.87 2k2bA7 ALA 29 H 0.09 0.06 -0.22 -0.55 8.40 7.78 2k2bA7 ALA 29 HA 0.19 0.08 0.29 -0.75 4.34 4.15 2k2bA7 ALA 29 HB3 0.17 0.00 -0.08 -0.04 1.41 1.46 2k2bA7 TYR 30 H 0.14 0.53 -0.08 -0.55 8.29 8.33 2k2bA7 TYR 30 HA -0.20 -0.05 0.21 -0.75 4.56 3.77 2k2bA7 TYR 30 HB2 -0.14 0.09 0.08 -0.04 3.06 3.06 2k2bA7 TYR 30 HB3 -0.06 0.08 -0.07 -0.04 2.98 2.89 2k2bA7 TYR 30 HD2 -0.21 -0.02 -0.07 -0.04 7.15 6.80 2k2bA7 TYR 30 HE2 -0.14 0.05 -0.08 -0.04 6.85 6.64 2k2bA7 LEU 31 H 0.16 0.41 -0.41 -0.55 8.37 7.98 2k2bA7 LEU 31 HA 0.16 0.01 0.32 -0.75 4.35 4.08 2k2bA7 LEU 31 HB2 0.12 0.11 0.13 -0.04 1.64 1.96 2k2bA7 LEU 31 HB3 0.09 0.12 0.14 -0.04 1.64 1.95 2k2bA7 LEU 31 HG 0.08 -0.02 -0.20 -0.04 1.64 1.45 2k2bA7 LEU 31 HD13 0.14 -0.02 -0.02 -0.04 0.93 0.99 2k2bA7 LEU 31 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 2k2bA7 GLN 32 H 0.05 0.50 -0.15 -0.55 8.47 8.33 2k2bA7 GLN 32 HA 0.02 0.02 0.48 -0.75 4.36 4.12 2k2bA7 GLN 32 HB2 0.06 0.05 0.13 -0.04 2.15 2.35 2k2bA7 GLN 32 HB3 0.03 0.06 0.17 -0.04 2.02 2.24 2k2bA7 GLN 32 HG2 0.05 -0.02 -0.04 -0.04 2.40 2.34 2k2bA7 GLN 32 HG3 -0.04 -0.04 -0.17 -0.04 2.39 2.10 2k2bA7 GLN 32 HE21 0.06 0.00 -0.02 -0.04 6.97 6.98 2k2bA7 GLN 32 HE22 0.04 -0.00 -0.02 -0.04 7.69 7.67 2k2bA7 GLU 33 H -0.07 0.73 0.01 -0.55 8.60 8.74 2k2bA7 GLU 33 HA -0.03 -0.04 0.26 -0.75 4.29 3.73 2k2bA7 GLU 33 HB2 -0.35 0.05 0.02 -0.04 2.09 1.77 2k2bA7 GLU 33 HB3 -0.08 -0.01 0.07 -0.04 1.99 1.93 2k2bA7 GLU 33 HG2 -0.17 -0.01 -0.07 -0.04 2.34 2.06 2k2bA7 GLU 33 HG3 -0.05 0.21 -0.06 -0.04 2.34 2.41 2k2bA7 THR 34 H -0.19 0.50 -0.42 -0.55 8.28 7.63 2k2bA7 THR 34 HA 0.11 0.08 0.75 -0.75 4.39 4.57 2k2bA7 THR 34 HB -0.51 -0.01 0.02 -0.04 4.32 3.77 2k2bA7 THR 34 HG23 -0.01 0.06 -0.02 -0.04 1.22 1.21 2k2bA7 THR 35 H -0.08 0.50 -0.00 -0.55 8.28 8.15 2k2bA7 THR 35 HA -0.18 0.01 0.37 -0.75 4.39 3.84 2k2bA7 THR 35 HB 0.01 0.06 0.18 -0.04 4.32 4.53 2k2bA7 THR 35 HG23 0.06 -0.02 -0.04 -0.04 1.22 1.18 2k2bA7 LYS 36 H -0.03 0.42 -0.33 -0.55 8.42 7.92 2k2bA7 LYS 36 HA 0.01 -0.01 0.37 -0.75 4.32 3.94 2k2bA7 LYS 36 HB2 -0.00 0.12 -0.05 -0.04 1.87 1.90 2k2bA7 LYS 36 HB3 0.01 -0.04 -0.00 -0.04 1.79 1.72 2k2bA7 LYS 36 HG2 -0.01 0.24 0.00 -0.04 1.46 1.65 2k2bA7 LYS 36 HG3 -0.01 -0.15 -0.03 -0.04 1.46 1.24 2k2bA7 LYS 36 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2k2bA7 LYS 36 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 2k2bA7 LYS 36 HE2 -0.01 -0.08 -0.03 -0.04 2.99 2.83 2k2bA7 LYS 36 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2k2bA7 PHE 37 H -0.07 0.40 -0.74 -0.55 8.34 7.38 2k2bA7 PHE 37 HA -0.19 0.02 0.31 -0.75 4.62 4.00 2k2bA7 PHE 37 HB2 -0.05 0.07 -0.11 -0.04 3.15 3.01 2k2bA7 PHE 37 HB3 -0.08 0.08 0.14 -0.04 3.06 3.16 2k2bA7 PHE 37 HD2 0.02 0.00 0.03 -0.04 7.28 7.29 2k2bA7 PHE 37 HE2 0.05 -0.04 -0.02 -0.04 7.38 7.32 2k2bA7 PHE 37 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 2k2bA7 VAL 38 H -1.22 0.15 0.02 -0.55 8.24 6.64 2k2bA7 VAL 38 HA -1.69 0.04 0.27 -0.75 4.13 1.99 2k2bA7 VAL 38 HB -0.26 0.12 0.26 -0.04 2.12 2.20 2k2bA7 VAL 38 HG13 -0.28 -0.02 0.01 -0.04 0.97 0.65 2k2bA7 VAL 38 HG23 -0.58 -0.05 -0.35 -0.04 0.95 -0.07 2k2bA7 THR 39 H -0.10 0.06 0.11 -0.55 8.28 7.81 2k2bA7 THR 39 HA -0.00 -0.03 0.38 -0.75 4.39 3.99 2k2bA7 THR 39 HB 0.02 0.14 -0.16 -0.04 4.32 4.29 2k2bA7 THR 39 HG23 0.01 -0.05 -0.09 -0.04 1.22 1.04 2k2bA7 GLU 40 H 0.27 0.67 0.24 -0.55 8.60 9.23 2k2bA7 GLU 40 HA -0.03 0.14 0.21 -0.75 4.29 3.85 2k2bA7 GLU 40 HB2 0.01 0.12 0.02 -0.04 2.09 2.21 2k2bA7 GLU 40 HB3 0.00 -0.05 0.06 -0.04 1.99 1.95 2k2bA7 GLU 40 HG2 -0.03 0.08 -0.01 -0.04 2.34 2.34 2k2bA7 GLU 40 HG3 -0.07 -0.40 -0.01 -0.04 2.34 1.82 2k2bA7 ARG 41 H -0.06 0.22 0.15 -0.55 8.46 8.22 2k2bA7 ARG 41 HA 0.11 0.11 0.34 -0.75 4.34 4.14 2k2bA7 ARG 41 HB2 -0.05 -0.02 0.08 -0.04 1.90 1.87 2k2bA7 ARG 41 HB3 -0.14 0.07 0.00 -0.04 1.80 1.68 2k2bA7 ARG 41 HG2 0.30 0.05 0.03 -0.04 1.67 2.01 2k2bA7 ARG 41 HG3 0.03 -0.00 0.11 -0.04 1.67 1.76 2k2bA7 ARG 41 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 2k2bA7 ARG 41 HD3 0.04 0.02 -0.00 -0.04 3.22 3.24 2k2bA7 GLU 42 H -0.14 0.06 -0.31 -0.55 8.60 7.66 2k2bA7 GLU 42 HA -0.14 0.11 0.24 -0.75 4.29 3.75 2k2bA7 GLU 42 HB2 -0.82 0.04 -0.05 -0.04 2.09 1.21 2k2bA7 GLU 42 HB3 -0.15 0.01 0.02 -0.04 1.99 1.83 2k2bA7 GLU 42 HG2 -0.13 -0.11 -0.06 -0.04 2.34 2.00 2k2bA7 GLU 42 HG3 -0.27 0.07 -0.17 -0.04 2.34 1.92 2k2bA7 TYR 43 H -0.17 0.29 -0.28 -0.55 8.29 7.58 2k2bA7 TYR 43 HA -0.17 -0.04 0.44 -0.75 4.56 4.03 2k2bA7 TYR 43 HB2 0.01 -0.02 0.10 -0.04 3.06 3.11 2k2bA7 TYR 43 HB3 -0.04 0.03 0.16 -0.04 2.98 3.09 2k2bA7 TYR 43 HD2 -0.07 -0.05 -0.19 -0.04 7.15 6.79 2k2bA7 TYR 43 HE2 -0.03 -0.10 -0.51 -0.04 6.85 6.17 2k2bA7 TYR 44 H -0.64 0.30 -0.18 -0.55 8.29 7.22 2k2bA7 TYR 44 HA 0.09 0.10 0.62 -0.75 4.56 4.61 2k2bA7 TYR 44 HB2 0.02 -0.04 0.04 -0.04 3.06 3.04 2k2bA7 TYR 44 HB3 -0.64 0.00 0.00 -0.04 2.98 2.30 2k2bA7 TYR 44 HD2 -0.20 -0.03 -0.05 -0.04 7.15 6.83 2k2bA7 TYR 44 HE2 -0.05 -0.04 -0.03 -0.04 6.85 6.69 2k2bA7 GLU 45 H -0.18 0.27 -0.58 -0.55 8.60 7.56 2k2bA7 GLU 45 HA -0.21 0.12 0.71 -0.75 4.29 4.15 2k2bA7 GLU 45 HB2 -0.01 -0.00 -0.03 -0.04 2.09 2.01 2k2bA7 GLU 45 HB3 0.03 -0.02 0.11 -0.04 1.99 2.06 2k2bA7 GLU 45 HG2 -0.59 0.09 -0.17 -0.04 2.34 1.63 2k2bA7 GLU 45 HG3 -0.16 -0.11 -0.14 -0.04 2.34 1.90 2k2bA7 ASP 46 H 0.28 0.15 -0.52 -0.55 8.40 7.76 2k2bA7 ASP 46 HA 0.49 -0.06 0.30 -0.75 4.63 4.61 2k2bA7 ASP 46 HB2 0.29 -0.01 -0.15 -0.04 2.71 2.80 2k2bA7 ASP 46 HB3 0.12 0.22 -0.15 -0.04 2.70 2.85 2k2bA7 PHE 47 H 0.49 0.07 0.11 -0.55 8.34 8.45 2k2bA7 PHE 47 HA 0.06 0.29 0.90 -0.75 4.62 5.12 2k2bA7 PHE 47 HB2 0.10 -0.07 0.11 -0.04 3.15 3.25 2k2bA7 PHE 47 HB3 0.06 -0.08 -0.00 -0.04 3.06 3.00 2k2bA7 PHE 47 HD2 0.05 -0.05 -0.43 -0.04 7.28 6.80 2k2bA7 PHE 47 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.26 2k2bA7 PHE 47 HZ 0.00 -0.04 -0.05 -0.04 7.32 7.20 2k2bA7 GLY 48 H 0.29 0.05 0.10 -0.55 8.43 8.32 2k2bA7 GLY 48 HA2 0.05 0.13 0.27 -0.51 4.01 3.95 2k2bA7 GLY 48 HA3 0.07 0.01 0.53 -0.51 4.01 4.12 2k2bA7 TYR 49 H 0.07 0.12 0.17 -0.55 8.29 8.09 2k2bA7 TYR 49 HA -0.03 0.12 0.92 -0.75 4.56 4.81 2k2bA7 TYR 49 HB2 -1.06 0.10 0.11 -0.04 3.06 2.17 2k2bA7 TYR 49 HB3 -0.56 -0.10 0.09 -0.04 2.98 2.37 2k2bA7 TYR 49 HD2 0.00 -0.07 0.03 -0.04 7.15 7.07 2k2bA7 TYR 49 HE2 -0.15 0.14 -0.02 -0.04 6.85 6.78 2k2bA7 GLY 50 H -0.19 0.55 0.44 -0.55 8.43 8.68 2k2bA7 GLY 50 HA2 -1.65 -0.00 0.41 -0.51 4.01 2.25 2k2bA7 GLY 50 HA3 -0.29 0.32 0.46 -0.51 4.01 3.99 2k2bA7 GLU 51 H -1.17 0.10 0.01 -0.55 8.60 6.99 2k2bA7 GLU 51 HA -0.14 0.11 0.15 -0.75 4.29 3.65 2k2bA7 GLU 51 HB2 0.07 -0.08 0.05 -0.04 2.09 2.09 2k2bA7 GLU 51 HB3 0.29 -0.02 0.02 -0.04 1.99 2.24 2k2bA7 GLU 51 HG2 -0.01 0.12 -0.03 -0.04 2.34 2.38 2k2bA7 GLU 51 HG3 0.06 -0.10 -0.05 -0.04 2.34 2.21 2k2bA7 CYS 52 H -0.02 -0.05 -0.52 -0.55 8.50 7.36 2k2bA7 CYS 52 HA 0.03 0.06 0.53 -0.75 4.58 4.44 2k2bA7 CYS 52 HB2 0.11 0.05 0.12 -0.04 2.97 3.20 2k2bA7 CYS 52 HB3 0.08 -0.01 -0.01 -0.04 2.97 2.99 2k2bA7 PHE 53 H 0.03 0.12 0.10 -0.55 8.34 8.04 2k2bA7 PHE 53 HA -0.12 -0.10 0.63 -0.75 4.62 4.28 2k2bA7 PHE 53 HB2 -0.16 0.03 0.16 -0.04 3.15 3.14 2k2bA7 PHE 53 HB3 -0.57 0.31 0.32 -0.04 3.06 3.07 2k2bA7 PHE 53 HD2 -0.47 -0.06 -0.02 -0.04 7.28 6.69 2k2bA7 PHE 53 HE2 -0.10 -0.06 -0.13 -0.04 7.38 7.05 2k2bA7 PHE 53 HZ -0.07 0.03 -0.05 -0.04 7.32 7.20 2k2bA7 ASN 54 H -0.11 0.60 0.11 -0.55 8.53 8.58 2k2bA7 ASN 54 HA -0.13 -0.04 0.40 -0.75 4.76 4.23 2k2bA7 ASN 54 HB2 -0.09 -0.22 -0.42 -0.04 2.88 2.10 2k2bA7 ASN 54 HB3 -0.15 0.14 -0.59 -0.04 2.79 2.15 2k2bA7 ASN 54 HD21 -0.10 -0.09 -0.21 -0.04 7.03 6.60 2k2bA7 ASN 54 HD22 -0.05 -0.07 0.01 -0.04 7.74 7.59 2k2bA7 SER 55 H -0.12 0.02 0.09 -0.55 8.46 7.90 2k2bA7 SER 55 HA -0.30 0.28 0.65 -0.75 4.49 4.37 2k2bA7 SER 55 HB2 -0.19 0.00 0.04 -0.04 3.95 3.75 2k2bA7 SER 55 HB3 -0.27 0.07 0.04 -0.04 3.93 3.73 2k2bA7 THR 56 H -0.09 -0.03 -0.02 -0.55 8.28 7.59 2k2bA7 THR 56 HA -0.05 0.13 0.59 -0.75 4.39 4.30 2k2bA7 THR 56 HB -0.03 0.03 -0.03 -0.04 4.32 4.25 2k2bA7 THR 56 HG23 -0.04 0.00 0.00 -0.04 1.22 1.14 2k2bA7 GLU 57 H -0.03 0.27 0.22 -0.55 8.60 8.52 2k2bA7 GLU 57 HA -0.02 0.22 0.63 -0.75 4.29 4.36 2k2bA7 GLU 57 HB2 0.03 -0.11 0.01 -0.04 2.09 1.98 2k2bA7 GLU 57 HB3 -0.03 0.05 -0.13 -0.04 1.99 1.85 2k2bA7 GLU 57 HG2 -0.00 0.07 -0.07 -0.04 2.34 2.29 2k2bA7 GLU 57 HG3 -0.03 0.14 -0.07 -0.04 2.34 2.34 2k2bA7 SER 58 H 0.02 0.24 -0.07 -0.55 8.46 8.11 2k2bA7 SER 58 HA 0.01 0.18 0.72 -0.75 4.49 4.64 2k2bA7 SER 58 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 2k2bA7 SER 58 HB3 0.01 -0.03 0.15 -0.04 3.93 4.02 2k2bA7 GLU 59 H 0.02 0.20 -0.04 -0.55 8.60 8.23 2k2bA7 GLU 59 HA 0.03 0.08 0.34 -0.75 4.29 3.99 2k2bA7 GLU 59 HB2 0.02 0.05 0.01 -0.04 2.09 2.13 2k2bA7 GLU 59 HB3 0.01 -0.05 -0.14 -0.04 1.99 1.78 2k2bA7 GLU 59 HG2 0.01 0.01 -0.00 -0.04 2.34 2.32 2k2bA7 GLU 59 HG3 0.02 0.05 -0.13 -0.04 2.34 2.24 2k2bA7 VAL 60 H 0.02 0.16 0.30 -0.55 8.24 8.17 2k2bA7 VAL 60 HA 0.02 0.04 0.42 -0.75 4.13 3.86 2k2bA7 VAL 60 HB 0.01 0.03 0.17 -0.04 2.12 2.29 2k2bA7 VAL 60 HG13 0.01 -0.00 0.01 -0.04 0.97 0.94 2k2bA7 VAL 60 HG23 0.01 -0.01 0.09 -0.04 0.95 1.00 2k2bA7 GLN 61 H 0.02 0.52 -0.09 -0.55 8.47 8.37 2k2bA7 GLN 61 HA 0.02 0.18 0.55 -0.75 4.36 4.35 2k2bA7 GLN 61 HB2 0.02 -0.05 0.16 -0.04 2.15 2.24 2k2bA7 GLN 61 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2k2bA7 GLN 61 HG2 0.01 0.04 -0.00 -0.04 2.40 2.41 2k2bA7 GLN 61 HG3 0.01 -0.00 0.09 -0.04 2.39 2.45 2k2bA7 GLN 61 HE21 0.01 0.05 0.01 -0.04 6.97 7.01 2k2bA7 GLN 61 HE22 0.01 -0.05 0.03 -0.04 7.69 7.64 2k2bA7 CYS 62 H 0.04 0.59 -0.49 -0.55 8.50 8.10 2k2bA7 CYS 62 HA 0.32 -0.05 0.80 -0.75 4.58 4.90 2k2bA7 CYS 62 HB2 0.14 -0.10 -0.26 -0.04 2.97 2.70 2k2bA7 CYS 62 HB3 0.06 0.29 0.04 -0.04 2.97 3.32 2k2bA7 GLU 63 H 0.03 0.24 0.07 -0.55 8.60 8.39 2k2bA7 GLU 63 HA -0.04 0.01 0.78 -0.75 4.29 4.29 2k2bA7 GLU 63 HB2 0.04 0.07 0.06 -0.04 2.09 2.22 2k2bA7 GLU 63 HB3 0.12 0.16 0.10 -0.04 1.99 2.33 2k2bA7 GLU 63 HG2 0.01 0.05 -0.00 -0.04 2.34 2.35 2k2bA7 GLU 63 HG3 0.28 0.00 -0.22 -0.04 2.34 2.37 2k2bA7 LEU 64 H -0.08 0.14 0.22 -0.55 8.37 8.11 2k2bA7 LEU 64 HA -0.18 0.27 0.81 -0.75 4.35 4.49 2k2bA7 LEU 64 HB2 -0.26 0.02 -0.21 -0.04 1.64 1.14 2k2bA7 LEU 64 HB3 -0.06 0.00 0.02 -0.04 1.64 1.55 2k2bA7 LEU 64 HG 0.01 -0.06 0.15 -0.04 1.64 1.70 2k2bA7 LEU 64 HD13 -0.03 0.01 0.06 -0.04 0.93 0.93 2k2bA7 LEU 64 HD23 0.02 0.00 -0.01 -0.04 0.89 0.87 2k2bA7 ILE 65 H 0.01 0.02 0.07 -0.55 8.25 7.80 2k2bA7 ILE 65 HA 0.03 0.14 0.56 -0.75 4.18 4.15 2k2bA7 ILE 65 HB -0.05 -0.04 0.25 -0.04 1.89 2.01 2k2bA7 ILE 65 HG12 0.00 0.09 0.07 -0.04 1.49 1.61 2k2bA7 ILE 65 HG13 -0.01 -0.05 0.14 -0.04 1.21 1.26 2k2bA7 ILE 65 HG23 -0.02 -0.05 0.01 -0.04 0.93 0.83 2k2bA7 ILE 65 HD13 -0.01 0.01 0.10 -0.04 0.88 0.94 2k2bA7 THR 66 H 0.09 0.34 0.25 -0.55 8.28 8.41 2k2bA7 THR 66 HA 0.24 0.06 0.32 -0.75 4.39 4.25 2k2bA7 THR 66 HB 0.22 0.01 0.14 -0.04 4.32 4.64 2k2bA7 THR 66 HG23 0.22 0.08 -0.04 -0.04 1.22 1.43 2k2bA7 GLY 67 H 0.02 0.28 -0.80 -0.55 8.43 7.38 2k2bA7 GLY 67 HA2 0.01 0.24 0.88 -0.51 4.01 4.63 2k2bA7 GLY 67 HA3 -0.01 0.05 0.29 -0.51 4.01 3.83 2k2bA7 GLU 68 H -0.08 0.14 0.14 -0.55 8.60 8.25 2k2bA7 GLU 68 HA -0.06 0.20 0.67 -0.75 4.29 4.35 2k2bA7 GLU 68 HB2 -0.19 -0.06 0.06 -0.04 2.09 1.86 2k2bA7 GLU 68 HB3 -0.11 0.10 0.06 -0.04 1.99 2.00 2k2bA7 GLU 68 HG2 -0.08 0.07 -0.09 -0.04 2.34 2.19 2k2bA7 GLU 68 HG3 -0.06 0.08 -0.07 -0.04 2.34 2.25 2k2bA7 PHE 69 H 0.02 0.04 -0.13 -0.55 8.34 7.72 2k2bA7 PHE 69 HA 0.05 0.20 0.72 -0.75 4.62 4.83 2k2bA7 PHE 69 HB2 0.04 -0.03 -0.05 -0.04 3.15 3.07 2k2bA7 PHE 69 HB3 0.08 0.05 -0.05 -0.04 3.06 3.09 2k2bA7 PHE 69 HD2 0.16 0.01 -0.14 -0.04 7.28 7.27 2k2bA7 PHE 69 HE2 0.21 0.06 -0.08 -0.04 7.38 7.53 2k2bA7 PHE 69 HZ 0.19 0.09 0.00 -0.04 7.32 7.56 2k2bA7 ASP 70 H -0.00 0.05 -0.65 -0.55 8.40 7.25 2k2bA7 ASP 70 HA -0.50 0.23 0.55 -0.75 4.63 4.15 2k2bA7 ASP 70 HB2 -0.03 0.23 0.01 -0.04 2.71 2.87 2k2bA7 ASP 70 HB3 -0.05 0.05 0.09 -0.04 2.70 2.74 2k2bA7 PRO 71 HA -0.29 0.21 0.28 -0.51 4.44 4.13 2k2bA7 PRO 71 HB2 0.05 -0.01 -0.07 -0.04 2.28 2.21 2k2bA7 PRO 71 HB3 0.04 0.03 0.04 -0.04 2.02 2.09 2k2bA7 PRO 71 HG2 -0.04 0.02 0.05 -0.04 2.03 2.02 2k2bA7 PRO 71 HG3 -0.28 0.06 0.04 -0.04 2.03 1.82 2k2bA7 PRO 71 HD2 -0.46 0.07 0.18 -0.04 3.68 3.43 2k2bA7 PRO 71 HD3 -0.74 0.25 0.19 -0.04 3.65 3.31 2k2bA7 LYS 72 H -0.06 -0.02 -0.70 -0.55 8.42 7.08 2k2bA7 LYS 72 HA 0.02 0.02 0.42 -0.75 4.32 4.03 2k2bA7 LYS 72 HB2 0.00 -0.05 0.06 -0.04 1.87 1.85 2k2bA7 LYS 72 HB3 -0.02 0.06 0.07 -0.04 1.79 1.86 2k2bA7 LYS 72 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.35 2k2bA7 LYS 72 HG3 -0.01 0.05 -0.26 -0.04 1.46 1.20 2k2bA7 LYS 72 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2k2bA7 LYS 72 HD3 0.01 0.04 0.08 -0.04 1.68 1.77 2k2bA7 LYS 72 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 2k2bA7 LYS 72 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2k2bA7 LEU 73 H -0.05 0.38 -0.07 -0.55 8.37 8.08 2k2bA7 LEU 73 HA -0.02 0.15 0.79 -0.75 4.35 4.50 2k2bA7 LEU 73 HB2 -0.03 -0.06 -0.05 -0.04 1.64 1.46 2k2bA7 LEU 73 HB3 -0.05 0.00 0.12 -0.04 1.64 1.67 2k2bA7 LEU 73 HG -0.04 -0.09 -0.05 -0.04 1.64 1.42 2k2bA7 LEU 73 HD13 -0.05 0.01 -0.15 -0.04 0.93 0.70 2k2bA7 LEU 73 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 2k2bA7 LEU 74 H -0.09 0.32 -0.02 -0.55 8.37 8.03 2k2bA7 LEU 74 HA -0.12 0.06 0.27 -0.75 4.35 3.80 2k2bA7 LEU 74 HB2 -0.10 0.02 -0.35 -0.04 1.64 1.16 2k2bA7 LEU 74 HB3 -0.23 -0.09 -0.29 -0.04 1.64 0.99 2k2bA7 LEU 74 HG -0.23 0.02 -0.04 -0.04 1.64 1.35 2k2bA7 LEU 74 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.69 2k2bA7 LEU 74 HD23 -0.30 -0.02 -0.20 -0.04 0.89 0.33 2k2bA7 PRO 75 HA -0.01 0.07 0.40 -0.51 4.44 4.38 2k2bA7 PRO 75 HB2 -0.05 -0.08 -0.05 -0.04 2.28 2.05 2k2bA7 PRO 75 HB3 -0.01 0.01 0.05 -0.04 2.02 2.02 2k2bA7 PRO 75 HG2 -0.06 0.02 0.05 -0.04 2.03 2.00 2k2bA7 PRO 75 HG3 -0.04 0.11 0.09 -0.04 2.03 2.15 2k2bA7 PRO 75 HD2 -0.15 0.01 0.15 -0.04 3.68 3.64 2k2bA7 PRO 75 HD3 -0.09 0.23 0.20 -0.04 3.65 3.94 2k2bA7 TYR 76 H 0.14 0.15 0.11 -0.55 8.29 8.15 2k2bA7 TYR 76 HA -0.02 0.11 0.46 -0.75 4.56 4.36 2k2bA7 TYR 76 HB2 -0.01 0.01 0.18 -0.04 3.06 3.21 2k2bA7 TYR 76 HB3 -0.00 -0.07 0.05 -0.04 2.98 2.92 2k2bA7 TYR 76 HD2 -0.00 -0.01 -0.04 -0.04 7.15 7.06 2k2bA7 TYR 76 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.80 2k2bA7 ASP 77 H -0.03 0.38 0.22 -0.55 8.40 8.43 2k2bA7 ASP 77 HA 0.06 0.19 0.60 -0.75 4.63 4.73 2k2bA7 ASP 77 HB2 -0.02 0.05 0.10 -0.04 2.71 2.81 2k2bA7 ASP 77 HB3 0.02 -0.18 0.03 -0.04 2.70 2.53 2k2bA7 LYS 78 H 0.06 0.22 0.07 -0.55 8.42 8.21 2k2bA7 LYS 78 HA 0.14 0.12 0.28 -0.75 4.32 4.11 2k2bA7 LYS 78 HB2 0.01 -0.08 0.16 -0.04 1.87 1.91 2k2bA7 LYS 78 HB3 0.05 0.08 0.04 -0.04 1.79 1.91 2k2bA7 LYS 78 HG2 0.08 0.06 0.04 -0.04 1.46 1.59 2k2bA7 LYS 78 HG3 0.05 -0.03 0.11 -0.04 1.46 1.55 2k2bA7 LYS 78 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 2k2bA7 LYS 78 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 2k2bA7 LYS 78 HE2 0.02 0.00 0.03 -0.04 2.99 3.00 2k2bA7 LYS 78 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2k2bA7 ARG 79 H -0.01 0.08 -0.07 -0.55 8.46 7.90 2k2bA7 ARG 79 HA -0.12 0.13 0.43 -0.75 4.34 4.02 2k2bA7 ARG 79 HB2 -0.06 -0.03 0.08 -0.04 1.90 1.85 2k2bA7 ARG 79 HB3 -0.16 0.04 -0.00 -0.04 1.80 1.63 2k2bA7 ARG 79 HG2 -0.19 0.04 0.02 -0.04 1.67 1.50 2k2bA7 ARG 79 HG3 -0.09 -0.07 0.05 -0.04 1.67 1.52 2k2bA7 ARG 79 HD2 -0.03 0.00 0.04 -0.04 3.22 3.19 2k2bA7 ARG 79 HD3 -0.07 0.03 0.04 -0.04 3.22 3.18 2k2bA7 LEU 80 H -0.05 0.00 -0.21 -0.55 8.37 7.56 2k2bA7 LEU 80 HA -0.23 0.06 0.32 -0.75 4.35 3.75 2k2bA7 LEU 80 HB2 -0.13 -0.01 0.06 -0.04 1.64 1.53 2k2bA7 LEU 80 HB3 -0.09 -0.04 0.12 -0.04 1.64 1.59 2k2bA7 LEU 80 HG -0.35 0.05 -0.21 -0.04 1.64 1.10 2k2bA7 LEU 80 HD13 -0.32 -0.00 -0.01 -0.04 0.93 0.55 2k2bA7 LEU 80 HD23 -0.09 0.03 -0.06 -0.04 0.89 0.73 2k2bA7 ALA 81 H -0.04 0.51 0.03 -0.55 8.40 8.36 2k2bA7 ALA 81 HA -0.12 0.07 0.37 -0.75 4.34 3.91 2k2bA7 ALA 81 HB3 -0.13 0.01 0.05 -0.04 1.41 1.30 2k2bA7 TRP 82 H 0.20 0.39 -0.24 -0.55 7.97 7.77 2k2bA7 TRP 82 HA -0.04 0.03 0.41 -0.75 4.62 4.27 2k2bA7 TRP 82 HB2 -0.04 0.17 0.22 -0.04 3.23 3.54 2k2bA7 TRP 82 HB3 -0.08 0.07 0.22 -0.04 3.23 3.39 2k2bA7 TRP 82 HD1 -0.09 -0.03 -0.37 -0.04 7.22 6.69 2k2bA7 TRP 82 HE1 -0.00 -0.13 -0.18 -0.04 10.20 9.84 2k2bA7 TRP 82 HE3 -0.01 0.02 0.01 -0.04 7.59 7.57 2k2bA7 TRP 82 HZ2 -0.05 -0.03 -0.14 -0.04 7.44 7.18 2k2bA7 TRP 82 HZ3 -0.01 -0.03 -0.02 -0.04 7.13 7.04 2k2bA7 TRP 82 HH2 -0.03 -0.02 -0.03 -0.04 7.19 7.07 2k2bA7 HIS 83 H 0.15 0.50 -0.24 -0.55 8.41 8.27 2k2bA7 HIS 83 HA -0.44 0.00 0.33 -0.75 4.63 3.78 2k2bA7 HIS 83 HB2 -0.35 0.09 0.18 -0.04 3.26 3.14 2k2bA7 HIS 83 HB3 -0.26 0.10 0.16 -0.04 3.20 3.16 2k2bA7 HIS 83 HD2 -0.53 0.05 0.04 -0.04 6.97 6.48 2k2bA7 HIS 83 HE1 -0.76 0.10 0.11 -0.04 7.75 7.15 2k2bA7 PHE 84 H 0.20 0.52 -0.03 -0.55 8.34 8.48 2k2bA7 PHE 84 HA -0.37 -0.00 0.58 -0.75 4.62 4.07 2k2bA7 PHE 84 HB2 -0.08 0.12 0.11 -0.04 3.15 3.25 2k2bA7 PHE 84 HB3 0.00 -0.02 0.07 -0.04 3.06 3.07 2k2bA7 PHE 84 HD2 0.18 0.07 0.05 -0.04 7.28 7.53 2k2bA7 PHE 84 HE2 0.15 -0.03 -0.02 -0.04 7.38 7.43 2k2bA7 PHE 84 HZ 0.50 -0.03 -0.05 -0.04 7.32 7.71 2k2bA7 LYS 85 H -0.04 0.47 -0.36 -0.55 8.42 7.94 2k2bA7 LYS 85 HA 0.08 -0.02 0.47 -0.75 4.32 4.09 2k2bA7 LYS 85 HB2 -0.05 0.16 0.07 -0.04 1.87 2.01 2k2bA7 LYS 85 HB3 -0.21 0.13 0.19 -0.04 1.79 1.85 2k2bA7 LYS 85 HG2 0.21 -0.02 -0.00 -0.04 1.46 1.61 2k2bA7 LYS 85 HG3 -0.06 -0.09 -0.04 -0.04 1.46 1.23 2k2bA7 LYS 85 HD2 -0.25 0.04 -0.22 -0.04 1.69 1.22 2k2bA7 LYS 85 HD3 -0.03 -0.01 -0.63 -0.04 1.68 0.97 2k2bA7 LYS 85 HE2 -0.13 -0.09 -0.02 -0.04 2.99 2.71 2k2bA7 LYS 85 HE3 -0.11 -0.08 -0.07 -0.04 2.99 2.68 2k2bA7 GLU 86 H -0.21 0.69 0.01 -0.55 8.60 8.55 2k2bA7 GLU 86 HA -0.03 -0.00 0.12 -0.75 4.29 3.62 2k2bA7 GLU 86 HB2 0.04 -0.16 0.01 -0.04 2.09 1.93 2k2bA7 GLU 86 HB3 -0.16 0.46 0.17 -0.04 1.99 2.43 2k2bA7 GLU 86 HG2 -0.42 0.18 0.24 -0.04 2.34 2.30 2k2bA7 GLU 86 HG3 -0.31 -0.05 -0.06 -0.04 2.34 1.88 2k2bA7 PHE 87 H -0.15 0.36 -0.37 -0.55 8.34 7.62 2k2bA7 PHE 87 HA 0.25 -0.04 0.32 -0.75 4.62 4.40 2k2bA7 PHE 87 HB2 -0.28 0.06 0.17 -0.04 3.15 3.06 2k2bA7 PHE 87 HB3 0.09 -0.07 0.01 -0.04 3.06 3.05 2k2bA7 PHE 87 HD2 -0.66 -0.03 -0.07 -0.04 7.28 6.48 2k2bA7 PHE 87 HE2 -1.16 -0.05 -0.05 -0.04 7.38 6.07 2k2bA7 PHE 87 HZ -0.97 0.13 -0.27 -0.04 7.32 6.17 2k2bA7 CYS 88 H 0.00 0.43 -0.06 -0.55 8.50 8.33 2k2bA7 CYS 88 HA 0.30 0.08 0.88 -0.75 4.58 5.08 2k2bA7 CYS 88 HB2 -0.62 -0.03 0.03 -0.04 2.97 2.31 2k2bA7 CYS 88 HB3 -0.52 0.09 0.13 -0.04 2.97 2.63 2k2bA7 TYR 89 H 0.09 0.29 0.17 -0.55 8.29 8.29 2k2bA7 TYR 89 HA 0.02 0.02 0.29 -0.75 4.56 4.13 2k2bA7 TYR 89 HB2 -0.01 0.01 0.10 -0.04 3.06 3.12 2k2bA7 TYR 89 HB3 -0.04 -0.03 0.20 -0.04 2.98 3.07 2k2bA7 TYR 89 HD2 0.01 -0.02 -0.01 -0.04 7.15 7.09 2k2bA7 TYR 89 HE2 0.03 -0.03 0.01 -0.04 6.85 6.81 2k2bA7 LYS 90 H 0.06 0.26 -0.75 -0.55 8.42 7.45 2k2bA7 LYS 90 HA -0.01 0.01 -0.08 -0.75 4.32 3.49 2k2bA7 LYS 90 HB2 0.08 -0.03 -0.18 -0.04 1.87 1.69 2k2bA7 LYS 90 HB3 0.10 0.17 -0.14 -0.04 1.79 1.89 2k2bA7 LYS 90 HG2 0.04 0.01 -0.43 -0.04 1.46 1.04 2k2bA7 LYS 90 HG3 0.09 -0.09 -0.14 -0.04 1.46 1.28 2k2bA7 LYS 90 HD2 0.08 0.21 -0.01 -0.04 1.69 1.94 2k2bA7 LYS 90 HD3 -0.00 -0.06 -0.05 -0.04 1.68 1.53 2k2bA7 LYS 90 HE2 0.08 -0.05 -0.02 -0.04 2.99 2.95 2k2bA7 LYS 90 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 2k2bA7 THR 91 H -0.04 0.17 0.02 -0.55 8.28 7.88 2k2bA7 THR 91 HA -0.04 0.10 0.73 -0.75 4.39 4.43 2k2bA7 THR 91 HB 0.02 -0.06 0.22 -0.04 4.32 4.47 2k2bA7 THR 91 HG23 0.07 -0.01 0.05 -0.04 1.22 1.30 2k2bA7 SER 92 H 0.05 0.10 0.12 -0.55 8.46 8.18 2k2bA7 SER 92 HA -0.02 0.06 0.30 -0.75 4.49 4.07 2k2bA7 SER 92 HB2 -0.01 0.03 0.10 -0.04 3.95 4.03 2k2bA7 SER 92 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.87 2k2bA7 ALA 93 H -0.07 0.13 0.11 -0.55 8.40 8.02 2k2bA7 ALA 93 HA 0.01 0.01 0.30 -0.75 4.34 3.90 2k2bA7 ALA 93 HB3 -0.02 0.06 0.08 -0.04 1.41 1.48 2k2bA7 HIS 94 H 0.09 0.21 0.29 -0.55 8.41 8.45 2k2bA7 HIS 94 HA 0.02 0.20 0.83 -0.75 4.63 4.93 2k2bA7 HIS 94 HB2 0.02 0.01 0.07 -0.04 3.26 3.32 2k2bA7 HIS 94 HB3 0.02 -0.03 0.14 -0.04 3.20 3.29 2k2bA7 HIS 94 HD2 0.01 -0.02 -0.02 -0.04 6.97 6.90 2k2bA7 HIS 94 HE1 -0.00 -0.08 -0.05 -0.04 7.75 7.57 2k2bA7 GLY 95 H 0.08 0.20 -0.11 -0.55 8.43 8.04 2k2bA7 GLY 95 HA2 0.05 -0.12 0.28 -0.51 4.01 3.72 2k2bA7 GLY 95 HA3 0.07 0.15 0.64 -0.51 4.01 4.35 2k2bA7 ILE 96 H 0.13 0.04 -0.19 -0.55 8.25 7.68 2k2bA7 ILE 96 HA 0.13 0.21 0.93 -0.75 4.18 4.69 2k2bA7 ILE 96 HB 0.10 -0.07 0.06 -0.04 1.89 1.94 2k2bA7 ILE 96 HG12 0.08 0.07 -0.17 -0.04 1.49 1.43 2k2bA7 ILE 96 HG13 0.09 -0.00 -0.43 -0.04 1.21 0.83 2k2bA7 ILE 96 HG23 0.11 0.03 -0.05 -0.04 0.93 0.99 2k2bA7 ILE 96 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.83 2k2bA7 PRO 97 HA 0.22 0.30 0.27 -0.51 4.44 4.73 2k2bA7 PRO 97 HB2 0.24 0.04 0.11 -0.04 2.28 2.63 2k2bA7 PRO 97 HB3 0.44 0.01 0.05 -0.04 2.02 2.49 2k2bA7 PRO 97 HG2 0.36 0.00 0.02 -0.04 2.03 2.37 2k2bA7 PRO 97 HG3 0.25 0.07 0.07 -0.04 2.03 2.37 2k2bA7 PRO 97 HD2 0.18 0.08 0.22 -0.04 3.68 4.12 2k2bA7 PRO 97 HD3 0.18 0.14 0.03 -0.04 3.65 3.95 2k2bA7 MET 98 H 0.05 0.19 0.11 -0.55 8.47 8.28 2k2bA7 MET 98 HA 0.20 0.02 0.37 -0.75 4.52 4.35 2k2bA7 MET 98 HB2 0.66 -0.03 0.00 -0.04 2.15 2.74 2k2bA7 MET 98 HB3 0.30 -0.04 -0.10 -0.04 2.03 2.15 2k2bA7 MET 98 HG2 0.21 0.31 -0.05 -0.04 2.63 3.06 2k2bA7 MET 98 HG3 0.68 0.00 -0.07 -0.04 2.56 3.13 2k2bA7 MET 98 HE3 -0.00 -0.00 -0.04 -0.04 2.10 2.01 2k2bA7 ILE 99 H 0.11 0.75 -0.00 -0.55 8.25 8.55 2k2bA7 ILE 99 HA -0.78 0.15 0.88 -0.75 4.18 3.67 2k2bA7 ILE 99 HB -0.11 -0.05 0.05 -0.04 1.89 1.74 2k2bA7 ILE 99 HG12 -0.13 -0.05 -0.01 -0.04 1.49 1.27 2k2bA7 ILE 99 HG13 -0.20 0.00 -0.07 -0.04 1.21 0.90 2k2bA7 ILE 99 HG23 0.05 0.05 -0.05 -0.04 0.93 0.95 2k2bA7 ILE 99 HD13 -0.81 -0.00 0.07 -0.04 0.88 0.10 2k2bA7 GLY 100 H 0.03 0.22 -0.11 -0.55 8.43 8.03 2k2bA7 GLY 100 HA2 0.02 0.07 0.83 -0.51 4.01 4.42 2k2bA7 GLY 100 HA3 0.09 -0.03 0.31 -0.51 4.01 3.87 2k2bA7 GLU 101 H 0.10 0.23 -0.10 -0.55 8.60 8.29 2k2bA7 GLU 101 HA 0.29 0.13 0.49 -0.75 4.29 4.45 2k2bA7 GLU 101 HB2 0.08 0.31 -0.05 -0.04 2.09 2.38 2k2bA7 GLU 101 HB3 0.05 -0.17 -0.07 -0.04 1.99 1.76 2k2bA7 GLU 101 HG2 0.05 -0.02 0.07 -0.04 2.34 2.40 2k2bA7 GLU 101 HG3 0.13 0.03 -0.08 -0.04 2.34 2.38 2k2bA7 ALA 102 H 0.09 0.18 0.11 -0.55 8.40 8.23 2k2bA7 ALA 102 HA -0.18 0.02 0.21 -0.75 4.34 3.63 2k2bA7 ALA 102 HB3 -0.46 0.04 0.16 -0.04 1.41 1.10 2k2bA7 PRO 103 HA 0.02 0.07 0.53 -0.51 4.44 4.55 2k2bA7 PRO 103 HB2 0.00 -0.13 0.15 -0.04 2.28 2.26 2k2bA7 PRO 103 HB3 0.05 0.29 0.08 -0.04 2.02 2.39 2k2bA7 PRO 103 HG2 -0.07 -0.08 -0.02 -0.04 2.03 1.82 2k2bA7 PRO 103 HG3 0.03 0.14 0.01 -0.04 2.03 2.17 2k2bA7 PRO 103 HD2 -0.33 0.10 0.12 -0.04 3.68 3.52 2k2bA7 PRO 103 HD3 0.08 0.18 0.00 -0.04 3.65 3.88 2k2bA7 LEU 104 H 0.00 0.19 0.13 -0.55 8.37 8.14 2k2bA7 LEU 104 HA 0.01 0.10 0.16 -0.75 4.35 3.87 2k2bA7 LEU 104 HB2 0.05 0.04 0.05 -0.04 1.64 1.74 2k2bA7 LEU 104 HB3 0.03 0.04 0.09 -0.04 1.64 1.76 2k2bA7 LEU 104 HG 0.01 -0.06 0.12 -0.04 1.64 1.66 2k2bA7 LEU 104 HD13 -0.01 0.02 -0.14 -0.04 0.93 0.76 2k2bA7 LEU 104 HD23 0.03 0.02 0.02 -0.04 0.89 0.92 2k2bA7 GLU 105 H -0.06 0.05 -0.30 -0.55 8.60 7.74 2k2bA7 GLU 105 HA -0.22 0.06 0.44 -0.75 4.29 3.81 2k2bA7 GLU 105 HB2 0.01 0.04 0.01 -0.04 2.09 2.12 2k2bA7 GLU 105 HB3 -0.03 -0.02 0.07 -0.04 1.99 1.97 2k2bA7 GLU 105 HG2 -0.05 -0.11 -0.08 -0.04 2.34 2.05 2k2bA7 GLU 105 HG3 0.08 0.10 -0.17 -0.04 2.34 2.30 2k2bA7 HIS 106 H -0.02 0.39 -0.43 -0.55 8.41 7.80 2k2bA7 HIS 106 HA -0.17 0.16 0.68 -0.75 4.63 4.55 2k2bA7 HIS 106 HB2 -0.24 0.03 0.04 -0.04 3.26 3.05 2k2bA7 HIS 106 HB3 -0.22 0.03 0.17 -0.04 3.20 3.13 2k2bA7 HIS 106 HD2 -0.42 0.20 0.03 -0.04 6.97 6.74 2k2bA7 HIS 106 HE1 -0.12 0.01 -0.07 -0.04 7.75 7.53 2k2bA7 HIS 107 H -0.45 0.43 -0.59 -0.55 8.41 7.26 2k2bA7 HIS 107 HA 0.07 -0.03 0.46 -0.75 4.63 4.37 2k2bA7 HIS 107 HB2 0.06 -0.08 0.08 -0.04 3.26 3.29 2k2bA7 HIS 107 HB3 0.04 -0.01 0.13 -0.04 3.20 3.32 2k2bA7 HIS 107 HD2 0.00 -0.03 -0.02 -0.04 6.97 6.88 2k2bA7 HIS 107 HE1 -0.01 -0.08 0.02 -0.04 7.75 7.64 2k2bA7 HIS 108 H 0.21 0.37 0.38 -0.55 8.41 8.83 2k2bA7 HIS 108 HA 0.07 0.09 0.31 -0.75 4.63 4.34 2k2bA7 HIS 108 HB2 0.02 0.20 0.16 -0.04 3.26 3.60 2k2bA7 HIS 108 HB3 0.07 -0.13 0.08 -0.04 3.20 3.18 2k2bA7 HIS 108 HD2 0.00 -0.01 0.07 -0.04 6.97 6.99 2k2bA7 HIS 108 HE1 -0.17 -0.02 0.03 -0.04 7.75 7.55 2k2bA7 HIS 109 H 0.20 0.04 -0.28 -0.55 8.41 7.82 2k2bA7 HIS 109 HA 0.03 -0.01 0.18 -0.75 4.63 4.07 2k2bA7 HIS 109 HB2 -0.02 0.08 -0.26 -0.04 3.26 3.02 2k2bA7 HIS 109 HB3 -0.03 0.18 -0.03 -0.04 3.20 3.27 2k2bA7 HIS 109 HD2 -0.04 0.00 0.08 -0.04 6.97 6.97 2k2bA7 HIS 109 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67 2k2bA7 HIS 110 H 0.09 0.04 -0.47 -0.55 8.41 7.52 2k2bA7 HIS 110 HA -0.13 0.15 0.73 -0.75 4.63 4.63 2k2bA7 HIS 110 HB2 -0.43 0.11 -0.04 -0.04 3.26 2.86 2k2bA7 HIS 110 HB3 -0.02 -0.01 0.13 -0.04 3.20 3.26 2k2bA7 HIS 110 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 2k2bA7 HIS 110 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.65 2k2bA7 HIS 111 H -0.18 0.36 -0.15 -0.55 8.41 7.90 2k2bA7 HIS 111 HA -0.12 0.21 0.55 -0.75 4.63 4.52 2k2bA7 HIS 111 HB2 -0.07 0.03 -0.33 -0.04 3.26 2.85 2k2bA7 HIS 111 HB3 -0.15 0.01 -0.09 -0.04 3.20 2.92 2k2bA7 HIS 111 HD2 -0.02 0.04 0.01 -0.04 6.97 6.95 2k2bA7 HIS 111 HE1 -0.04 -0.01 -0.00 -0.04 7.75 7.65