============================================================================= 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 -4.881 -2.256 -3.099 -99.200 -91.000 TRP6 3 1.020 -7.062 -1.908 -3.922 -99.200 -91.000 TYR 10 0.840 -8.108 -11.643 -14.957 -99.200 -91.000 HIS 12 0.900 -8.046 -5.545 -17.723 -99.200 -91.000 TYR 19 0.840 2.994 -6.957 -14.201 -99.200 -91.000 TYR 24 0.840 15.241 -4.696 -3.049 -99.200 -91.000 TYR 30 0.840 7.636 -9.526 -11.497 -99.200 -91.000 PHE 37 1.000 1.073 -12.506 -18.906 -99.200 -91.000 TYR 43 0.840 11.745 -11.915 -20.669 -99.200 -91.000 TYR 44 0.840 11.960 -19.636 -18.900 -99.200 -91.000 PHE 47 1.000 18.244 -8.895 -18.049 -99.200 -91.000 TYR 49 0.840 13.547 -16.976 -11.732 -99.200 -91.000 PHE 53 1.000 19.068 -14.625 -11.016 -99.200 -91.000 PHE 69 1.000 6.450 -14.917 -2.691 -99.200 -91.000 TYR 76 0.840 -4.024 -23.618 -7.340 -99.200 -91.000 TRP 82 1.040 6.512 -23.169 -15.393 -99.200 -91.000 TRP6 82 1.020 6.928 -23.080 -17.712 -99.200 -91.000 HIS 83 0.900 6.498 -18.977 -17.448 -99.200 -91.000 PHE 84 1.000 1.293 -14.888 -13.202 -99.200 -91.000 PHE 87 1.000 10.396 -15.980 -13.736 -99.200 -91.000 TYR 89 0.840 4.968 -21.329 -2.889 -99.200 -91.000 HIS 94 0.900 26.074 -18.769 -6.567 -99.200 -91.000 HIS 106 0.900 23.207 -16.236 -13.632 -99.200 -91.000 HIS 107 0.900 29.598 -19.463 -12.330 -99.200 -91.000 HIS 108 0.900 32.200 -12.895 -9.230 -99.200 -91.000 HIS 109 0.900 32.503 -11.947 -13.405 -99.200 -91.000 HIS 110 0.900 27.962 -7.371 -17.406 -99.200 -91.000 HIS 111 0.900 23.382 -12.645 -19.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2bA5 MET 1 HA -0.10 -0.00 0.12 -0.75 4.52 3.78 2k2bA5 MET 1 HB2 -0.05 0.02 0.03 -0.04 2.15 2.11 2k2bA5 MET 1 HB3 -0.04 -0.03 -0.04 -0.04 2.03 1.88 2k2bA5 MET 1 HG2 -0.07 -0.04 0.04 -0.04 2.63 2.52 2k2bA5 MET 1 HG3 -0.08 0.01 0.06 -0.04 2.56 2.51 2k2bA5 MET 1 HE3 -0.03 -0.00 0.00 -0.04 2.10 2.03 2k2bA5 SER 2 H -0.04 0.30 0.11 -0.55 8.46 8.28 2k2bA5 SER 2 HA -0.01 0.13 0.58 -0.75 4.49 4.44 2k2bA5 SER 2 HB2 0.03 0.11 0.15 -0.04 3.95 4.19 2k2bA5 SER 2 HB3 0.09 -0.15 0.10 -0.04 3.93 3.93 2k2bA5 TRP 3 H 0.28 0.20 0.19 -0.55 7.97 8.09 2k2bA5 TRP 3 HA -0.02 0.12 0.42 -0.75 4.62 4.39 2k2bA5 TRP 3 HB2 -0.03 -0.03 0.10 -0.04 3.23 3.23 2k2bA5 TRP 3 HB3 -0.04 0.03 0.03 -0.04 3.23 3.21 2k2bA5 TRP 3 HD1 -0.02 -0.03 0.11 -0.04 7.22 7.25 2k2bA5 TRP 3 HE1 -0.01 0.03 0.03 -0.04 10.20 10.21 2k2bA5 TRP 3 HE3 -0.03 -0.02 0.01 -0.04 7.59 7.50 2k2bA5 TRP 3 HZ2 -0.01 0.01 0.01 -0.04 7.44 7.41 2k2bA5 TRP 3 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.08 2k2bA5 TRP 3 HH2 -0.01 0.01 -0.00 -0.04 7.19 7.15 2k2bA5 MET 4 H 0.17 0.08 -0.17 -0.55 8.47 8.00 2k2bA5 MET 4 HA 0.05 -0.01 0.33 -0.75 4.52 4.14 2k2bA5 MET 4 HB2 0.07 0.08 0.00 -0.04 2.15 2.26 2k2bA5 MET 4 HB3 0.07 0.09 -0.02 -0.04 2.03 2.12 2k2bA5 MET 4 HG2 0.06 0.11 -0.08 -0.04 2.63 2.68 2k2bA5 MET 4 HG3 0.06 -0.06 0.03 -0.04 2.56 2.55 2k2bA5 MET 4 HE3 0.07 0.03 -0.00 -0.04 2.10 2.15 2k2bA5 GLN 5 H 0.04 0.13 -0.35 -0.55 8.47 7.74 2k2bA5 GLN 5 HA 0.04 0.13 0.45 -0.75 4.36 4.23 2k2bA5 GLN 5 HB2 -0.02 0.17 0.13 -0.04 2.15 2.38 2k2bA5 GLN 5 HB3 0.01 -0.03 -0.03 -0.04 2.02 1.93 2k2bA5 GLN 5 HG2 0.04 0.07 -0.11 -0.04 2.40 2.35 2k2bA5 GLN 5 HG3 0.03 -0.10 0.08 -0.04 2.39 2.36 2k2bA5 GLN 5 HE21 0.00 0.27 0.25 -0.04 6.97 7.45 2k2bA5 GLN 5 HE22 -0.03 0.04 0.11 -0.04 7.69 7.77 2k2bA5 ASN 6 H -0.02 0.30 -0.08 -0.55 8.53 8.19 2k2bA5 ASN 6 HA -0.04 0.03 0.30 -0.75 4.76 4.30 2k2bA5 ASN 6 HB2 -0.15 -0.00 0.07 -0.04 2.88 2.76 2k2bA5 ASN 6 HB3 0.03 0.04 0.17 -0.04 2.79 2.99 2k2bA5 ASN 6 HD21 0.05 -0.02 -0.04 -0.04 7.03 6.99 2k2bA5 ASN 6 HD22 0.15 -0.05 -0.02 -0.04 7.74 7.78 2k2bA5 LEU 7 H 0.03 0.53 -0.27 -0.55 8.37 8.12 2k2bA5 LEU 7 HA -0.09 0.15 0.67 -0.75 4.35 4.32 2k2bA5 LEU 7 HB2 -0.03 0.02 0.03 -0.04 1.64 1.62 2k2bA5 LEU 7 HB3 -0.12 -0.05 -0.01 -0.04 1.64 1.42 2k2bA5 LEU 7 HG -0.04 0.04 -0.00 -0.04 1.64 1.59 2k2bA5 LEU 7 HD13 0.16 -0.03 -0.11 -0.04 0.93 0.91 2k2bA5 LEU 7 HD23 -0.08 -0.03 -0.01 -0.04 0.89 0.73 2k2bA5 LYS 8 H 0.01 0.38 -0.19 -0.55 8.42 8.07 2k2bA5 LYS 8 HA 0.01 -0.07 0.33 -0.75 4.32 3.83 2k2bA5 LYS 8 HB2 0.02 0.09 0.13 -0.04 1.87 2.07 2k2bA5 LYS 8 HB3 0.05 0.05 0.13 -0.04 1.79 1.98 2k2bA5 LYS 8 HG2 -0.08 -0.02 -0.10 -0.04 1.46 1.23 2k2bA5 LYS 8 HG3 -0.25 -0.09 0.04 -0.04 1.46 1.12 2k2bA5 LYS 8 HD2 0.05 0.11 0.05 -0.04 1.69 1.85 2k2bA5 LYS 8 HD3 0.09 -0.06 0.00 -0.04 1.68 1.67 2k2bA5 LYS 8 HE2 -0.02 -0.10 -0.02 -0.04 2.99 2.81 2k2bA5 LYS 8 HE3 -0.16 -0.08 0.02 -0.04 2.99 2.73 2k2bA5 ASN 9 H 0.06 0.37 -0.37 -0.55 8.53 8.04 2k2bA5 ASN 9 HA 0.21 -0.02 0.40 -0.75 4.76 4.60 2k2bA5 ASN 9 HB2 -0.01 0.07 0.02 -0.04 2.88 2.91 2k2bA5 ASN 9 HB3 0.18 -0.06 0.02 -0.04 2.79 2.89 2k2bA5 ASN 9 HD21 -0.01 0.33 -0.02 -0.04 7.03 7.29 2k2bA5 ASN 9 HD22 0.01 -0.18 -0.14 -0.04 7.74 7.39 2k2bA5 TYR 10 H -0.01 0.29 -0.38 -0.55 8.29 7.64 2k2bA5 TYR 10 HA 0.29 0.03 0.19 -0.75 4.56 4.32 2k2bA5 TYR 10 HB2 0.13 -0.06 0.01 -0.04 3.06 3.10 2k2bA5 TYR 10 HB3 0.12 0.30 0.27 -0.04 2.98 3.63 2k2bA5 TYR 10 HD2 0.11 0.01 -0.32 -0.04 7.15 6.90 2k2bA5 TYR 10 HE2 0.13 -0.03 -0.03 -0.04 6.85 6.88 2k2bA5 GLN 11 H 0.31 0.20 0.02 -0.55 8.47 8.46 2k2bA5 GLN 11 HA -0.17 0.15 1.02 -0.75 4.36 4.59 2k2bA5 GLN 11 HB2 0.07 -0.00 0.09 -0.04 2.15 2.26 2k2bA5 GLN 11 HB3 -0.14 0.12 0.01 -0.04 2.02 1.97 2k2bA5 GLN 11 HG2 -0.18 0.02 0.03 -0.04 2.40 2.23 2k2bA5 GLN 11 HG3 -0.08 0.18 -0.14 -0.04 2.39 2.32 2k2bA5 GLN 11 HE21 -0.27 0.05 0.06 -0.04 6.97 6.77 2k2bA5 GLN 11 HE22 -1.08 0.32 0.18 -0.04 7.69 7.06 2k2bA5 HIS 12 H -0.11 0.24 0.01 -0.55 8.41 8.01 2k2bA5 HIS 12 HA 0.19 0.08 0.35 -0.75 4.63 4.49 2k2bA5 HIS 12 HB2 0.11 0.01 0.03 -0.04 3.26 3.36 2k2bA5 HIS 12 HB3 0.23 0.03 0.08 -0.04 3.20 3.50 2k2bA5 HIS 12 HD2 0.15 0.08 0.07 -0.04 6.97 7.22 2k2bA5 HIS 12 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 2k2bA5 LEU 13 H -0.33 0.06 -0.35 -0.55 8.37 7.20 2k2bA5 LEU 13 HA 0.07 0.18 0.73 -0.75 4.35 4.58 2k2bA5 LEU 13 HB2 0.00 -0.06 0.02 -0.04 1.64 1.56 2k2bA5 LEU 13 HB3 0.03 0.04 -0.06 -0.04 1.64 1.61 2k2bA5 LEU 13 HG 0.32 -0.07 -0.33 -0.04 1.64 1.53 2k2bA5 LEU 13 HD13 0.11 -0.01 -0.04 -0.04 0.93 0.95 2k2bA5 LEU 13 HD23 0.09 0.06 0.06 -0.04 0.89 1.06 2k2bA5 ARG 14 H 0.05 0.19 0.03 -0.55 8.46 8.17 2k2bA5 ARG 14 HA 0.05 0.07 0.34 -0.75 4.34 4.05 2k2bA5 ARG 14 HB2 0.05 -0.00 0.02 -0.04 1.90 1.93 2k2bA5 ARG 14 HB3 0.03 0.10 0.14 -0.04 1.80 2.03 2k2bA5 ARG 14 HG2 -0.00 -0.04 0.16 -0.04 1.67 1.74 2k2bA5 ARG 14 HG3 -0.00 0.02 0.06 -0.04 1.67 1.70 2k2bA5 ARG 14 HD2 0.02 0.07 0.08 -0.04 3.22 3.36 2k2bA5 ARG 14 HD3 0.03 -0.14 0.15 -0.04 3.22 3.21 2k2bA5 ASP 15 H -0.21 0.22 0.31 -0.55 8.40 8.18 2k2bA5 ASP 15 HA -0.12 0.22 0.93 -0.75 4.63 4.91 2k2bA5 ASP 15 HB2 -0.18 0.15 0.15 -0.04 2.71 2.79 2k2bA5 ASP 15 HB3 -0.29 -0.09 0.19 -0.04 2.70 2.47 2k2bA5 PRO 16 HA 0.05 0.10 0.33 -0.51 4.44 4.41 2k2bA5 PRO 16 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.21 2k2bA5 PRO 16 HB3 0.00 0.07 0.05 -0.04 2.02 2.10 2k2bA5 PRO 16 HG2 -0.05 -0.01 0.05 -0.04 2.03 1.98 2k2bA5 PRO 16 HG3 -0.03 0.09 0.06 -0.04 2.03 2.10 2k2bA5 PRO 16 HD2 -0.08 0.06 0.26 -0.04 3.68 3.88 2k2bA5 PRO 16 HD3 -0.04 0.37 0.17 -0.04 3.65 4.10 2k2bA5 SER 17 H -0.12 0.12 -0.31 -0.55 8.46 7.61 2k2bA5 SER 17 HA -0.05 0.09 0.23 -0.75 4.49 4.01 2k2bA5 SER 17 HB2 -0.12 -0.06 0.07 -0.04 3.95 3.80 2k2bA5 SER 17 HB3 -0.08 0.05 -0.02 -0.04 3.93 3.84 2k2bA5 GLU 18 H -0.19 0.15 -0.13 -0.55 8.60 7.89 2k2bA5 GLU 18 HA -0.02 0.05 0.33 -0.75 4.29 3.88 2k2bA5 GLU 18 HB2 -0.26 0.09 0.05 -0.04 2.09 1.93 2k2bA5 GLU 18 HB3 -0.04 0.02 0.03 -0.04 1.99 1.96 2k2bA5 GLU 18 HG2 -0.13 -0.02 0.01 -0.04 2.34 2.15 2k2bA5 GLU 18 HG3 -0.05 0.09 -0.09 -0.04 2.34 2.26 2k2bA5 TYR 19 H -0.33 0.21 -0.18 -0.55 8.29 7.45 2k2bA5 TYR 19 HA 0.23 0.07 0.37 -0.75 4.56 4.47 2k2bA5 TYR 19 HB2 -0.05 0.02 0.07 -0.04 3.06 3.06 2k2bA5 TYR 19 HB3 -0.03 0.03 -0.13 -0.04 2.98 2.80 2k2bA5 TYR 19 HD2 -0.13 -0.04 -0.07 -0.04 7.15 6.87 2k2bA5 TYR 19 HE2 -0.25 0.00 -0.09 -0.04 6.85 6.47 2k2bA5 MET 20 H 0.11 0.55 -0.23 -0.55 8.47 8.36 2k2bA5 MET 20 HA 0.09 -0.03 0.36 -0.75 4.52 4.18 2k2bA5 MET 20 HB2 0.04 0.01 0.07 -0.04 2.15 2.23 2k2bA5 MET 20 HB3 0.02 0.16 0.09 -0.04 2.03 2.26 2k2bA5 MET 20 HG2 0.02 0.02 -0.13 -0.04 2.63 2.49 2k2bA5 MET 20 HG3 0.02 -0.10 0.01 -0.04 2.56 2.44 2k2bA5 MET 20 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 2k2bA5 SER 21 H 0.05 0.31 -0.36 -0.55 8.46 7.91 2k2bA5 SER 21 HA 0.04 0.05 0.55 -0.75 4.49 4.37 2k2bA5 SER 21 HB2 0.01 -0.00 0.06 -0.04 3.95 3.98 2k2bA5 SER 21 HB3 0.03 0.03 0.12 -0.04 3.93 4.07 2k2bA5 GLN 22 H 0.08 0.52 -0.11 -0.55 8.47 8.41 2k2bA5 GLN 22 HA 0.04 -0.06 0.34 -0.75 4.36 3.93 2k2bA5 GLN 22 HB2 0.06 0.08 0.18 -0.04 2.15 2.42 2k2bA5 GLN 22 HB3 -0.04 -0.00 -0.04 -0.04 2.02 1.90 2k2bA5 GLN 22 HG2 0.08 -0.08 -0.04 -0.04 2.40 2.32 2k2bA5 GLN 22 HG3 0.11 0.25 -0.09 -0.04 2.39 2.61 2k2bA5 GLN 22 HE21 0.09 0.03 -0.05 -0.04 6.97 7.00 2k2bA5 GLN 22 HE22 0.05 0.04 -0.03 -0.04 7.69 7.71 2k2bA5 VAL 23 H -0.14 0.48 -0.05 -0.55 8.24 7.98 2k2bA5 VAL 23 HA -0.13 0.01 0.76 -0.75 4.13 4.02 2k2bA5 VAL 23 HB -0.61 0.06 0.04 -0.04 2.12 1.58 2k2bA5 VAL 23 HG13 -0.11 -0.03 -0.27 -0.04 0.97 0.52 2k2bA5 VAL 23 HG23 -0.96 0.03 -0.06 -0.04 0.95 -0.08 2k2bA5 TYR 24 H 0.11 0.06 0.18 -0.55 8.29 8.10 2k2bA5 TYR 24 HA -0.01 0.19 0.45 -0.75 4.56 4.43 2k2bA5 TYR 24 HB2 0.00 -0.03 0.08 -0.04 3.06 3.08 2k2bA5 TYR 24 HB3 0.00 -0.12 0.12 -0.04 2.98 2.95 2k2bA5 TYR 24 HD2 0.01 0.03 -0.06 -0.04 7.15 7.09 2k2bA5 TYR 24 HE2 0.01 0.06 -0.16 -0.04 6.85 6.72 2k2bA5 GLY 25 H 0.05 -0.09 -0.11 -0.55 8.43 7.73 2k2bA5 GLY 25 HA2 -0.12 0.08 0.43 -0.51 4.01 3.89 2k2bA5 GLY 25 HA3 0.00 0.10 0.25 -0.51 4.01 3.85 2k2bA5 ASP 26 H -0.17 0.29 0.23 -0.55 8.40 8.20 2k2bA5 ASP 26 HA -0.07 0.04 0.39 -0.75 4.63 4.24 2k2bA5 ASP 26 HB2 -0.02 0.19 -0.04 -0.04 2.71 2.80 2k2bA5 ASP 26 HB3 0.02 -0.16 0.14 -0.04 2.70 2.65 2k2bA5 PRO 27 HA 0.06 0.18 0.25 -0.51 4.44 4.42 2k2bA5 PRO 27 HB2 0.01 -0.08 0.02 -0.04 2.28 2.19 2k2bA5 PRO 27 HB3 0.04 0.09 0.19 -0.04 2.02 2.29 2k2bA5 PRO 27 HG2 -0.03 -0.02 0.10 -0.04 2.03 2.04 2k2bA5 PRO 27 HG3 -0.02 0.38 0.14 -0.04 2.03 2.48 2k2bA5 PRO 27 HD2 -0.06 0.01 0.19 -0.04 3.68 3.77 2k2bA5 PRO 27 HD3 -0.12 0.25 0.05 -0.04 3.65 3.79 2k2bA5 LEU 28 H 0.00 0.11 -0.37 -0.55 8.37 7.57 2k2bA5 LEU 28 HA -0.00 0.08 0.41 -0.75 4.35 4.08 2k2bA5 LEU 28 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 2k2bA5 LEU 28 HB3 -0.01 0.03 -0.01 -0.04 1.64 1.60 2k2bA5 LEU 28 HG -0.01 0.03 0.00 -0.04 1.64 1.62 2k2bA5 LEU 28 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 2k2bA5 LEU 28 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.83 2k2bA5 ALA 29 H 0.05 0.26 -0.18 -0.55 8.40 7.99 2k2bA5 ALA 29 HA 0.07 0.01 0.43 -0.75 4.34 4.10 2k2bA5 ALA 29 HB3 0.22 0.05 0.09 -0.04 1.41 1.73 2k2bA5 TYR 30 H 0.12 0.47 -0.11 -0.55 8.29 8.21 2k2bA5 TYR 30 HA -0.19 0.05 0.38 -0.75 4.56 4.05 2k2bA5 TYR 30 HB2 -0.07 0.17 0.03 -0.04 3.06 3.16 2k2bA5 TYR 30 HB3 -0.08 0.06 -0.01 -0.04 2.98 2.92 2k2bA5 TYR 30 HD2 -0.11 0.11 -0.05 -0.04 7.15 7.06 2k2bA5 TYR 30 HE2 -0.11 -0.02 -0.03 -0.04 6.85 6.65 2k2bA5 LEU 31 H -0.01 0.51 -0.38 -0.55 8.37 7.93 2k2bA5 LEU 31 HA -0.26 -0.01 0.44 -0.75 4.35 3.76 2k2bA5 LEU 31 HB2 0.02 0.03 0.07 -0.04 1.64 1.73 2k2bA5 LEU 31 HB3 -0.04 0.15 0.18 -0.04 1.64 1.89 2k2bA5 LEU 31 HG -0.06 0.02 -0.28 -0.04 1.64 1.28 2k2bA5 LEU 31 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.91 2k2bA5 LEU 31 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2k2bA5 GLN 32 H -0.12 0.54 -0.10 -0.55 8.47 8.23 2k2bA5 GLN 32 HA -0.17 0.02 0.42 -0.75 4.36 3.87 2k2bA5 GLN 32 HB2 -0.07 0.02 0.13 -0.04 2.15 2.19 2k2bA5 GLN 32 HB3 -0.01 0.12 0.14 -0.04 2.02 2.23 2k2bA5 GLN 32 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.33 2k2bA5 GLN 32 HG3 0.14 -0.03 -0.14 -0.04 2.39 2.32 2k2bA5 GLN 32 HE21 -0.04 0.00 -0.00 -0.04 6.97 6.89 2k2bA5 GLN 32 HE22 -0.05 -0.01 0.00 -0.04 7.69 7.60 2k2bA5 GLU 33 H -0.32 0.64 -0.18 -0.55 8.60 8.19 2k2bA5 GLU 33 HA -1.47 -0.08 0.44 -0.75 4.29 2.42 2k2bA5 GLU 33 HB2 -0.26 0.18 0.09 -0.04 2.09 2.06 2k2bA5 GLU 33 HB3 -0.57 0.07 0.21 -0.04 1.99 1.66 2k2bA5 GLU 33 HG2 -0.93 -0.20 0.01 -0.04 2.34 1.17 2k2bA5 GLU 33 HG3 -0.61 0.09 0.07 -0.04 2.34 1.85 2k2bA5 THR 34 H -0.92 0.75 -0.04 -0.55 8.28 7.52 2k2bA5 THR 34 HA -0.94 0.02 0.32 -0.75 4.39 3.04 2k2bA5 THR 34 HB -1.64 -0.02 0.01 -0.04 4.32 2.64 2k2bA5 THR 34 HG23 -1.61 0.01 0.03 -0.04 1.22 -0.38 2k2bA5 THR 35 H -0.63 0.55 -0.16 -0.55 8.28 7.50 2k2bA5 THR 35 HA -0.38 0.04 0.55 -0.75 4.39 3.85 2k2bA5 THR 35 HB -0.17 -0.02 0.09 -0.04 4.32 4.18 2k2bA5 THR 35 HG23 -0.20 0.02 0.01 -0.04 1.22 1.01 2k2bA5 LYS 36 H -0.49 0.33 -0.41 -0.55 8.42 7.30 2k2bA5 LYS 36 HA -0.07 0.09 0.73 -0.75 4.32 4.32 2k2bA5 LYS 36 HB2 -0.71 0.09 0.19 -0.04 1.87 1.40 2k2bA5 LYS 36 HB3 -0.18 -0.15 0.05 -0.04 1.79 1.47 2k2bA5 LYS 36 HG2 -0.23 0.19 0.05 -0.04 1.46 1.43 2k2bA5 LYS 36 HG3 -0.08 -0.15 0.03 -0.04 1.46 1.21 2k2bA5 LYS 36 HD2 0.02 -0.07 0.03 -0.04 1.69 1.64 2k2bA5 LYS 36 HD3 -0.04 0.09 -0.02 -0.04 1.68 1.67 2k2bA5 LYS 36 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2k2bA5 LYS 36 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2k2bA5 PHE 37 H -0.61 0.11 -0.30 -0.55 8.34 6.98 2k2bA5 PHE 37 HA -0.25 -0.03 0.29 -0.75 4.62 3.88 2k2bA5 PHE 37 HB2 -0.07 0.17 -0.01 -0.04 3.15 3.20 2k2bA5 PHE 37 HB3 -0.03 -0.08 0.21 -0.04 3.06 3.12 2k2bA5 PHE 37 HD2 0.05 -0.01 -0.18 -0.04 7.28 7.10 2k2bA5 PHE 37 HE2 0.19 -0.03 -0.00 -0.04 7.38 7.50 2k2bA5 PHE 37 HZ 0.12 -0.04 -0.01 -0.04 7.32 7.36 2k2bA5 VAL 38 H -0.64 0.45 -0.17 -0.55 8.24 7.33 2k2bA5 VAL 38 HA -0.70 -0.15 0.30 -0.75 4.13 2.83 2k2bA5 VAL 38 HB -1.81 0.20 0.26 -0.04 2.12 0.73 2k2bA5 VAL 38 HG13 -1.11 -0.02 -0.21 -0.04 0.97 -0.42 2k2bA5 VAL 38 HG23 -1.28 -0.02 -0.28 -0.04 0.95 -0.67 2k2bA5 THR 39 H 0.04 -0.06 0.06 -0.55 8.28 7.77 2k2bA5 THR 39 HA 0.12 0.30 0.88 -0.75 4.39 4.94 2k2bA5 THR 39 HB 0.13 -0.02 0.00 -0.04 4.32 4.39 2k2bA5 THR 39 HG23 0.03 0.03 -0.10 -0.04 1.22 1.14 2k2bA5 GLU 40 H 0.35 0.01 0.16 -0.55 8.60 8.57 2k2bA5 GLU 40 HA 0.19 0.30 0.71 -0.75 4.29 4.74 2k2bA5 GLU 40 HB2 0.01 0.05 0.12 -0.04 2.09 2.22 2k2bA5 GLU 40 HB3 -0.04 -0.22 0.09 -0.04 1.99 1.78 2k2bA5 GLU 40 HG2 0.07 0.10 -0.04 -0.04 2.34 2.43 2k2bA5 GLU 40 HG3 0.01 0.03 0.04 -0.04 2.34 2.39 2k2bA5 ARG 41 H 0.12 0.23 0.15 -0.55 8.46 8.41 2k2bA5 ARG 41 HA 0.33 0.14 0.37 -0.75 4.34 4.43 2k2bA5 ARG 41 HB2 0.08 0.08 0.12 -0.04 1.90 2.13 2k2bA5 ARG 41 HB3 0.04 -0.02 0.06 -0.04 1.80 1.84 2k2bA5 ARG 41 HG2 0.03 0.03 -0.04 -0.04 1.67 1.65 2k2bA5 ARG 41 HG3 0.08 -0.03 -0.13 -0.04 1.67 1.54 2k2bA5 ARG 41 HD2 0.08 0.03 -0.08 -0.04 3.22 3.21 2k2bA5 ARG 41 HD3 0.19 -0.03 -0.04 -0.04 3.22 3.30 2k2bA5 GLU 42 H -0.06 0.07 -0.26 -0.55 8.60 7.81 2k2bA5 GLU 42 HA 0.09 0.04 0.36 -0.75 4.29 4.03 2k2bA5 GLU 42 HB2 -0.87 -0.01 0.02 -0.04 2.09 1.19 2k2bA5 GLU 42 HB3 -0.35 0.06 0.04 -0.04 1.99 1.69 2k2bA5 GLU 42 HG2 -0.09 0.03 0.05 -0.04 2.34 2.29 2k2bA5 GLU 42 HG3 -0.14 -0.10 0.06 -0.04 2.34 2.12 2k2bA5 TYR 43 H -0.22 0.27 -0.36 -0.55 8.29 7.43 2k2bA5 TYR 43 HA 0.10 0.44 0.60 -0.75 4.56 4.95 2k2bA5 TYR 43 HB2 -0.31 0.03 0.04 -0.04 3.06 2.77 2k2bA5 TYR 43 HB3 -0.25 0.09 0.10 -0.04 2.98 2.88 2k2bA5 TYR 43 HD2 -0.11 0.10 0.10 -0.04 7.15 7.19 2k2bA5 TYR 43 HE2 -0.12 -0.00 -0.03 -0.04 6.85 6.65 2k2bA5 TYR 44 H 0.23 0.19 -0.08 -0.55 8.29 8.08 2k2bA5 TYR 44 HA 0.33 0.13 0.42 -0.75 4.56 4.68 2k2bA5 TYR 44 HB2 0.16 -0.09 0.03 -0.04 3.06 3.12 2k2bA5 TYR 44 HB3 0.20 -0.01 -0.03 -0.04 2.98 3.10 2k2bA5 TYR 44 HD2 0.19 -0.04 -0.31 -0.04 7.15 6.94 2k2bA5 TYR 44 HE2 0.12 0.10 -0.23 -0.04 6.85 6.81 2k2bA5 GLU 45 H 0.26 0.27 -0.44 -0.55 8.60 8.15 2k2bA5 GLU 45 HA 0.31 0.12 0.45 -0.75 4.29 4.42 2k2bA5 GLU 45 HB2 0.16 -0.07 -0.04 -0.04 2.09 2.10 2k2bA5 GLU 45 HB3 0.20 -0.05 0.03 -0.04 1.99 2.12 2k2bA5 GLU 45 HG2 0.41 0.01 -0.19 -0.04 2.34 2.52 2k2bA5 GLU 45 HG3 0.24 0.00 0.01 -0.04 2.34 2.55 2k2bA5 ASP 46 H 0.10 0.15 -0.03 -0.55 8.40 8.08 2k2bA5 ASP 46 HA -0.81 0.25 0.73 -0.75 4.63 4.05 2k2bA5 ASP 46 HB2 -0.49 -0.09 0.06 -0.04 2.71 2.15 2k2bA5 ASP 46 HB3 -0.79 -0.03 -0.02 -0.04 2.70 1.81 2k2bA5 PHE 47 H 0.02 0.32 0.26 -0.55 8.34 8.38 2k2bA5 PHE 47 HA -0.08 0.06 0.40 -0.75 4.62 4.24 2k2bA5 PHE 47 HB2 0.01 0.01 0.11 -0.04 3.15 3.24 2k2bA5 PHE 47 HB3 0.04 -0.03 0.06 -0.04 3.06 3.09 2k2bA5 PHE 47 HD2 -0.04 0.09 0.09 -0.04 7.28 7.38 2k2bA5 PHE 47 HE2 0.02 -0.03 0.01 -0.04 7.38 7.35 2k2bA5 PHE 47 HZ -0.06 -0.02 0.00 -0.04 7.32 7.20 2k2bA5 GLY 48 H -0.01 0.39 0.16 -0.55 8.43 8.42 2k2bA5 GLY 48 HA2 0.12 -0.10 0.23 -0.51 4.01 3.75 2k2bA5 GLY 48 HA3 0.32 0.15 0.47 -0.51 4.01 4.43 2k2bA5 TYR 49 H 0.07 0.22 0.02 -0.55 8.29 8.05 2k2bA5 TYR 49 HA 0.13 0.09 0.45 -0.75 4.56 4.48 2k2bA5 TYR 49 HB2 0.21 -0.01 0.08 -0.04 3.06 3.31 2k2bA5 TYR 49 HB3 0.09 0.00 -0.00 -0.04 2.98 3.02 2k2bA5 TYR 49 HD2 -0.10 0.01 0.02 -0.04 7.15 7.04 2k2bA5 TYR 49 HE2 -0.27 0.08 -0.11 -0.04 6.85 6.51 2k2bA5 GLY 50 H 0.10 0.25 0.18 -0.55 8.43 8.41 2k2bA5 GLY 50 HA2 0.03 0.24 0.50 -0.51 4.01 4.27 2k2bA5 GLY 50 HA3 0.03 -0.13 0.50 -0.51 4.01 3.89 2k2bA5 GLU 51 H 0.13 0.05 0.18 -0.55 8.60 8.41 2k2bA5 GLU 51 HA 0.16 0.19 0.46 -0.75 4.29 4.34 2k2bA5 GLU 51 HB2 0.09 0.07 0.11 -0.04 2.09 2.32 2k2bA5 GLU 51 HB3 0.26 -0.03 0.14 -0.04 1.99 2.32 2k2bA5 GLU 51 HG2 0.10 -0.11 -0.00 -0.04 2.34 2.29 2k2bA5 GLU 51 HG3 0.07 0.18 -0.24 -0.04 2.34 2.31 2k2bA5 CYS 52 H 0.10 -0.03 -0.43 -0.55 8.50 7.60 2k2bA5 CYS 52 HA 0.05 0.10 0.45 -0.75 4.58 4.42 2k2bA5 CYS 52 HB2 0.03 -0.08 0.06 -0.04 2.97 2.94 2k2bA5 CYS 52 HB3 0.05 0.04 0.04 -0.04 2.97 3.06 2k2bA5 PHE 53 H 0.20 0.20 -0.64 -0.55 8.34 7.55 2k2bA5 PHE 53 HA -0.05 0.20 0.84 -0.75 4.62 4.85 2k2bA5 PHE 53 HB2 0.04 -0.06 -0.10 -0.04 3.15 2.99 2k2bA5 PHE 53 HB3 0.02 0.13 0.06 -0.04 3.06 3.23 2k2bA5 PHE 53 HD2 -0.16 0.00 -0.21 -0.04 7.28 6.87 2k2bA5 PHE 53 HE2 -0.24 -0.01 -0.04 -0.04 7.38 7.05 2k2bA5 PHE 53 HZ -0.85 0.09 0.22 -0.04 7.32 6.75 2k2bA5 ASN 54 H 0.24 0.44 0.18 -0.55 8.53 8.84 2k2bA5 ASN 54 HA 0.19 0.01 0.41 -0.75 4.76 4.62 2k2bA5 ASN 54 HB2 0.08 0.05 0.10 -0.04 2.88 3.07 2k2bA5 ASN 54 HB3 0.12 0.06 0.03 -0.04 2.79 2.97 2k2bA5 ASN 54 HD21 0.08 0.15 0.03 -0.04 7.03 7.25 2k2bA5 ASN 54 HD22 0.04 -0.03 0.06 -0.04 7.74 7.77 2k2bA5 SER 55 H 0.08 0.06 0.17 -0.55 8.46 8.22 2k2bA5 SER 55 HA 0.05 0.18 0.49 -0.75 4.49 4.46 2k2bA5 SER 55 HB2 0.06 0.03 0.12 -0.04 3.95 4.11 2k2bA5 SER 55 HB3 0.05 -0.06 0.09 -0.04 3.93 3.97 2k2bA5 THR 56 H 0.08 -0.02 -0.10 -0.55 8.28 7.69 2k2bA5 THR 56 HA 0.08 0.11 0.74 -0.75 4.39 4.56 2k2bA5 THR 56 HB 0.13 -0.06 0.12 -0.04 4.32 4.47 2k2bA5 THR 56 HG23 0.25 0.01 -0.09 -0.04 1.22 1.34 2k2bA5 GLU 57 H 0.04 0.15 0.16 -0.55 8.60 8.41 2k2bA5 GLU 57 HA 0.03 0.10 0.79 -0.75 4.29 4.46 2k2bA5 GLU 57 HB2 -0.03 -0.09 0.14 -0.04 2.09 2.07 2k2bA5 GLU 57 HB3 0.02 0.20 -0.05 -0.04 1.99 2.12 2k2bA5 GLU 57 HG2 0.01 -0.00 0.10 -0.04 2.34 2.40 2k2bA5 GLU 57 HG3 -0.03 -0.03 -0.09 -0.04 2.34 2.15 2k2bA5 SER 58 H -0.16 0.20 0.17 -0.55 8.46 8.12 2k2bA5 SER 58 HA -0.25 0.21 0.68 -0.75 4.49 4.38 2k2bA5 SER 58 HB2 -1.39 0.18 -0.20 -0.04 3.95 2.50 2k2bA5 SER 58 HB3 -0.60 -0.09 0.03 -0.04 3.93 3.23 2k2bA5 GLU 59 H -0.15 0.16 0.17 -0.55 8.60 8.23 2k2bA5 GLU 59 HA -0.06 0.25 0.90 -0.75 4.29 4.63 2k2bA5 GLU 59 HB2 -0.05 0.02 0.04 -0.04 2.09 2.05 2k2bA5 GLU 59 HB3 -0.05 -0.01 0.08 -0.04 1.99 1.97 2k2bA5 GLU 59 HG2 -0.03 -0.00 0.17 -0.04 2.34 2.44 2k2bA5 GLU 59 HG3 -0.03 0.04 0.12 -0.04 2.34 2.42 2k2bA5 VAL 60 H -0.12 -0.07 -0.05 -0.55 8.24 7.45 2k2bA5 VAL 60 HA -0.01 0.19 0.47 -0.75 4.13 4.02 2k2bA5 VAL 60 HB 0.03 0.05 0.21 -0.04 2.12 2.37 2k2bA5 VAL 60 HG13 -0.00 0.01 0.06 -0.04 0.97 1.00 2k2bA5 VAL 60 HG23 -0.01 -0.10 -0.01 -0.04 0.95 0.79 2k2bA5 GLN 61 H 0.03 0.24 0.17 -0.55 8.47 8.37 2k2bA5 GLN 61 HA -0.01 0.06 0.37 -0.75 4.36 4.02 2k2bA5 GLN 61 HB2 0.06 0.15 0.08 -0.04 2.15 2.39 2k2bA5 GLN 61 HB3 0.05 0.02 -0.10 -0.04 2.02 1.94 2k2bA5 GLN 61 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.36 2k2bA5 GLN 61 HG3 0.02 -0.04 0.09 -0.04 2.39 2.42 2k2bA5 GLN 61 HE21 0.05 0.06 0.01 -0.04 6.97 7.04 2k2bA5 GLN 61 HE22 0.06 -0.15 0.00 -0.04 7.69 7.57 2k2bA5 CYS 62 H 0.07 -0.05 -0.58 -0.55 8.50 7.40 2k2bA5 CYS 62 HA 0.15 0.23 0.30 -0.75 4.58 4.51 2k2bA5 CYS 62 HB2 0.08 0.07 0.27 -0.04 2.97 3.35 2k2bA5 CYS 62 HB3 0.09 -0.04 0.09 -0.04 2.97 3.06 2k2bA5 GLU 63 H 0.12 0.12 -0.18 -0.55 8.60 8.11 2k2bA5 GLU 63 HA 0.32 0.32 0.83 -0.75 4.29 5.00 2k2bA5 GLU 63 HB2 0.08 -0.10 -0.06 -0.04 2.09 1.97 2k2bA5 GLU 63 HB3 0.06 0.03 -0.01 -0.04 1.99 2.02 2k2bA5 GLU 63 HG2 0.10 -0.02 0.18 -0.04 2.34 2.56 2k2bA5 GLU 63 HG3 0.08 0.06 0.04 -0.04 2.34 2.47 2k2bA5 LEU 64 H 0.07 0.11 -0.32 -0.55 8.37 7.67 2k2bA5 LEU 64 HA -0.08 0.06 0.35 -0.75 4.35 3.92 2k2bA5 LEU 64 HB2 -0.07 0.18 0.06 -0.04 1.64 1.78 2k2bA5 LEU 64 HB3 -0.20 -0.05 0.21 -0.04 1.64 1.56 2k2bA5 LEU 64 HG -0.15 -0.18 -0.04 -0.04 1.64 1.22 2k2bA5 LEU 64 HD13 -0.06 0.02 0.02 -0.04 0.93 0.87 2k2bA5 LEU 64 HD23 -0.06 0.03 -0.01 -0.04 0.89 0.80 2k2bA5 ILE 65 H -0.09 0.28 0.35 -0.55 8.25 8.23 2k2bA5 ILE 65 HA -0.33 0.13 0.23 -0.75 4.18 3.45 2k2bA5 ILE 65 HB -0.01 -0.06 0.11 -0.04 1.89 1.90 2k2bA5 ILE 65 HG12 0.31 0.09 0.05 -0.04 1.49 1.90 2k2bA5 ILE 65 HG13 0.08 0.20 0.25 -0.04 1.21 1.70 2k2bA5 ILE 65 HG23 -0.01 0.02 0.11 -0.04 0.93 1.01 2k2bA5 ILE 65 HD13 0.00 -0.01 0.10 -0.04 0.88 0.92 2k2bA5 THR 66 H -0.16 0.03 -0.42 -0.55 8.28 7.18 2k2bA5 THR 66 HA -0.01 0.11 0.34 -0.75 4.39 4.08 2k2bA5 THR 66 HB -0.05 -0.01 0.07 -0.04 4.32 4.29 2k2bA5 THR 66 HG23 -0.09 -0.01 -0.15 -0.04 1.22 0.93 2k2bA5 GLY 67 H -0.27 0.09 -0.55 -0.55 8.43 7.17 2k2bA5 GLY 67 HA2 0.01 0.34 0.10 -0.51 4.01 3.95 2k2bA5 GLY 67 HA3 -0.01 0.16 0.84 -0.51 4.01 4.48 2k2bA5 GLU 68 H -0.26 0.09 0.02 -0.55 8.60 7.91 2k2bA5 GLU 68 HA -0.05 0.13 0.46 -0.75 4.29 4.07 2k2bA5 GLU 68 HB2 -0.17 0.05 0.16 -0.04 2.09 2.08 2k2bA5 GLU 68 HB3 -0.05 -0.04 0.05 -0.04 1.99 1.90 2k2bA5 GLU 68 HG2 -0.08 -0.01 -0.08 -0.04 2.34 2.13 2k2bA5 GLU 68 HG3 -0.06 -0.01 0.00 -0.04 2.34 2.23 2k2bA5 PHE 69 H -0.50 0.18 -0.04 -0.55 8.34 7.43 2k2bA5 PHE 69 HA 0.03 0.10 0.80 -0.75 4.62 4.79 2k2bA5 PHE 69 HB2 0.04 -0.03 -0.05 -0.04 3.15 3.07 2k2bA5 PHE 69 HB3 0.02 0.16 0.01 -0.04 3.06 3.21 2k2bA5 PHE 69 HD2 0.09 0.08 -0.27 -0.04 7.28 7.13 2k2bA5 PHE 69 HE2 0.19 -0.08 -0.36 -0.04 7.38 7.09 2k2bA5 PHE 69 HZ 0.00 0.00 -0.14 -0.04 7.32 7.15 2k2bA5 ASP 70 H 0.30 -0.05 -0.37 -0.55 8.40 7.73 2k2bA5 ASP 70 HA 0.22 0.22 0.71 -0.75 4.63 5.03 2k2bA5 ASP 70 HB2 0.44 0.01 -0.26 -0.04 2.71 2.87 2k2bA5 ASP 70 HB3 0.58 -0.03 0.05 -0.04 2.70 3.26 2k2bA5 PRO 71 HA 0.03 0.12 0.64 -0.51 4.44 4.72 2k2bA5 PRO 71 HB2 0.00 -0.19 0.05 -0.04 2.28 2.10 2k2bA5 PRO 71 HB3 0.01 0.25 0.10 -0.04 2.02 2.34 2k2bA5 PRO 71 HG2 0.02 -0.10 -0.00 -0.04 2.03 1.91 2k2bA5 PRO 71 HG3 0.02 0.02 -0.02 -0.04 2.03 2.00 2k2bA5 PRO 71 HD2 0.08 0.11 0.09 -0.04 3.68 3.92 2k2bA5 PRO 71 HD3 0.09 0.19 -0.23 -0.04 3.65 3.66 2k2bA5 LYS 72 H 0.01 0.20 0.18 -0.55 8.42 8.26 2k2bA5 LYS 72 HA -0.03 0.16 0.48 -0.75 4.32 4.18 2k2bA5 LYS 72 HB2 0.05 0.01 0.14 -0.04 1.87 2.04 2k2bA5 LYS 72 HB3 0.04 0.04 0.13 -0.04 1.79 1.95 2k2bA5 LYS 72 HG2 0.01 -0.03 0.11 -0.04 1.46 1.51 2k2bA5 LYS 72 HG3 0.02 0.02 -0.16 -0.04 1.46 1.29 2k2bA5 LYS 72 HD2 0.03 -0.01 0.00 -0.04 1.69 1.68 2k2bA5 LYS 72 HD3 0.03 0.02 0.04 -0.04 1.68 1.74 2k2bA5 LYS 72 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 2k2bA5 LYS 72 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 2k2bA5 LEU 73 H -0.01 -0.05 -0.70 -0.55 8.37 7.06 2k2bA5 LEU 73 HA -0.00 0.11 0.49 -0.75 4.35 4.19 2k2bA5 LEU 73 HB2 -0.01 -0.04 -0.01 -0.04 1.64 1.53 2k2bA5 LEU 73 HB3 -0.01 0.02 -0.07 -0.04 1.64 1.54 2k2bA5 LEU 73 HG -0.03 -0.03 -0.04 -0.04 1.64 1.50 2k2bA5 LEU 73 HD13 -0.00 0.01 -0.18 -0.04 0.93 0.71 2k2bA5 LEU 73 HD23 -0.00 0.00 0.04 -0.04 0.89 0.89 2k2bA5 LEU 74 H -0.04 0.27 -0.30 -0.55 8.37 7.76 2k2bA5 LEU 74 HA 0.02 0.05 0.32 -0.75 4.35 3.99 2k2bA5 LEU 74 HB2 0.04 -0.04 0.04 -0.04 1.64 1.64 2k2bA5 LEU 74 HB3 -0.08 0.04 0.01 -0.04 1.64 1.57 2k2bA5 LEU 74 HG 0.14 0.04 -0.01 -0.04 1.64 1.77 2k2bA5 LEU 74 HD13 0.31 -0.01 -0.11 -0.04 0.93 1.08 2k2bA5 LEU 74 HD23 -0.03 -0.02 -0.35 -0.04 0.89 0.45 2k2bA5 PRO 75 HA -0.01 0.05 0.43 -0.51 4.44 4.39 2k2bA5 PRO 75 HB2 0.04 -0.02 -0.07 -0.04 2.28 2.19 2k2bA5 PRO 75 HB3 0.05 0.03 0.08 -0.04 2.02 2.14 2k2bA5 PRO 75 HG2 0.08 0.03 0.14 -0.04 2.03 2.23 2k2bA5 PRO 75 HG3 0.14 0.02 0.07 -0.04 2.03 2.22 2k2bA5 PRO 75 HD2 0.09 0.10 0.24 -0.04 3.68 4.07 2k2bA5 PRO 75 HD3 0.07 0.17 0.22 -0.04 3.65 4.08 2k2bA5 TYR 76 H 0.12 0.14 0.13 -0.55 8.29 8.13 2k2bA5 TYR 76 HA 0.02 0.08 0.34 -0.75 4.56 4.25 2k2bA5 TYR 76 HB2 0.01 -0.03 0.19 -0.04 3.06 3.19 2k2bA5 TYR 76 HB3 0.01 -0.03 0.01 -0.04 2.98 2.93 2k2bA5 TYR 76 HD2 0.02 -0.03 0.01 -0.04 7.15 7.11 2k2bA5 TYR 76 HE2 0.00 0.00 -0.02 -0.04 6.85 6.80 2k2bA5 ASP 77 H 0.02 0.35 0.33 -0.55 8.40 8.56 2k2bA5 ASP 77 HA 0.03 0.19 0.86 -0.75 4.63 4.95 2k2bA5 ASP 77 HB2 -0.03 0.15 0.04 -0.04 2.71 2.83 2k2bA5 ASP 77 HB3 -0.07 -0.05 0.16 -0.04 2.70 2.70 2k2bA5 LYS 78 H 0.01 0.19 0.12 -0.55 8.42 8.18 2k2bA5 LYS 78 HA 0.05 0.12 0.21 -0.75 4.32 3.95 2k2bA5 LYS 78 HB2 0.00 -0.07 0.20 -0.04 1.87 1.96 2k2bA5 LYS 78 HB3 -0.01 0.07 0.03 -0.04 1.79 1.84 2k2bA5 LYS 78 HG2 -0.00 0.05 0.03 -0.04 1.46 1.49 2k2bA5 LYS 78 HG3 0.00 -0.01 0.09 -0.04 1.46 1.51 2k2bA5 LYS 78 HD2 -0.03 0.02 0.02 -0.04 1.69 1.66 2k2bA5 LYS 78 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 2k2bA5 LYS 78 HE2 -0.01 -0.04 0.06 -0.04 2.99 2.96 2k2bA5 LYS 78 HE3 -0.02 0.02 0.03 -0.04 2.99 2.98 2k2bA5 ARG 79 H 0.02 0.07 0.03 -0.55 8.46 8.03 2k2bA5 ARG 79 HA 0.32 0.16 0.56 -0.75 4.34 4.61 2k2bA5 ARG 79 HB2 0.02 -0.03 0.11 -0.04 1.90 1.96 2k2bA5 ARG 79 HB3 0.13 0.13 0.06 -0.04 1.80 2.08 2k2bA5 ARG 79 HG2 0.18 0.05 0.02 -0.04 1.67 1.88 2k2bA5 ARG 79 HG3 0.05 -0.10 0.06 -0.04 1.67 1.64 2k2bA5 ARG 79 HD2 0.16 0.08 0.03 -0.04 3.22 3.45 2k2bA5 ARG 79 HD3 0.07 -0.00 0.02 -0.04 3.22 3.27 2k2bA5 LEU 80 H -0.08 -0.03 -0.14 -0.55 8.37 7.58 2k2bA5 LEU 80 HA -0.39 0.14 0.48 -0.75 4.35 3.83 2k2bA5 LEU 80 HB2 -0.25 -0.01 0.12 -0.04 1.64 1.46 2k2bA5 LEU 80 HB3 -0.19 -0.10 0.14 -0.04 1.64 1.44 2k2bA5 LEU 80 HG -1.10 -0.00 0.03 -0.04 1.64 0.53 2k2bA5 LEU 80 HD13 -0.08 0.04 0.07 -0.04 0.93 0.92 2k2bA5 LEU 80 HD23 -0.22 0.05 -0.15 -0.04 0.89 0.53 2k2bA5 ALA 81 H -0.07 0.40 -0.06 -0.55 8.40 8.13 2k2bA5 ALA 81 HA 0.02 0.05 0.40 -0.75 4.34 4.06 2k2bA5 ALA 81 HB3 0.09 0.01 0.07 -0.04 1.41 1.54 2k2bA5 TRP 82 H 0.19 0.28 -0.40 -0.55 7.97 7.49 2k2bA5 TRP 82 HA 0.08 0.00 0.43 -0.75 4.62 4.37 2k2bA5 TRP 82 HB2 -0.03 0.10 0.22 -0.04 3.23 3.47 2k2bA5 TRP 82 HB3 -0.19 0.14 0.30 -0.04 3.23 3.43 2k2bA5 TRP 82 HD1 0.16 -0.04 0.01 -0.04 7.22 7.30 2k2bA5 TRP 82 HE1 0.25 0.04 -0.04 -0.04 10.20 10.41 2k2bA5 TRP 82 HE3 -0.28 -0.06 0.09 -0.04 7.59 7.31 2k2bA5 TRP 82 HZ2 0.26 -0.01 -0.06 -0.04 7.44 7.59 2k2bA5 TRP 82 HZ3 0.05 -0.02 0.02 -0.04 7.13 7.14 2k2bA5 TRP 82 HH2 0.25 -0.03 -0.03 -0.04 7.19 7.34 2k2bA5 HIS 83 H -0.15 0.54 -0.05 -0.55 8.41 8.20 2k2bA5 HIS 83 HA -0.18 0.01 0.36 -0.75 4.63 4.07 2k2bA5 HIS 83 HB2 -0.13 0.11 0.13 -0.04 3.26 3.33 2k2bA5 HIS 83 HB3 -0.32 -0.08 -0.07 -0.04 3.20 2.69 2k2bA5 HIS 83 HD2 -1.11 -0.06 -0.09 -0.04 6.97 5.67 2k2bA5 HIS 83 HE1 -0.21 0.08 0.12 -0.04 7.75 7.70 2k2bA5 PHE 84 H 0.27 0.53 -0.12 -0.55 8.34 8.46 2k2bA5 PHE 84 HA 0.07 0.01 0.39 -0.75 4.62 4.33 2k2bA5 PHE 84 HB2 0.10 0.02 0.12 -0.04 3.15 3.35 2k2bA5 PHE 84 HB3 0.10 -0.02 -0.02 -0.04 3.06 3.08 2k2bA5 PHE 84 HD2 0.05 -0.10 -0.10 -0.04 7.28 7.10 2k2bA5 PHE 84 HE2 0.14 0.14 0.01 -0.04 7.38 7.63 2k2bA5 PHE 84 HZ 0.41 -0.06 0.01 -0.04 7.32 7.64 2k2bA5 LYS 85 H 0.30 0.71 -0.12 -0.55 8.42 8.75 2k2bA5 LYS 85 HA 0.26 -0.04 0.63 -0.75 4.32 4.43 2k2bA5 LYS 85 HB2 0.27 0.26 0.15 -0.04 1.87 2.50 2k2bA5 LYS 85 HB3 0.29 -0.06 -0.04 -0.04 1.79 1.94 2k2bA5 LYS 85 HG2 0.11 -0.04 -0.04 -0.04 1.46 1.45 2k2bA5 LYS 85 HG3 0.02 -0.04 -0.01 -0.04 1.46 1.39 2k2bA5 LYS 85 HD2 0.18 -0.09 -0.15 -0.04 1.69 1.59 2k2bA5 LYS 85 HD3 0.18 0.34 0.13 -0.04 1.68 2.29 2k2bA5 LYS 85 HE2 0.00 -0.00 -0.10 -0.04 2.99 2.85 2k2bA5 LYS 85 HE3 0.06 -0.04 -0.07 -0.04 2.99 2.89 2k2bA5 GLU 86 H 0.32 0.59 -0.09 -0.55 8.60 8.88 2k2bA5 GLU 86 HA 0.30 -0.00 0.34 -0.75 4.29 4.17 2k2bA5 GLU 86 HB2 0.39 0.10 0.12 -0.04 2.09 2.65 2k2bA5 GLU 86 HB3 0.36 -0.01 0.19 -0.04 1.99 2.49 2k2bA5 GLU 86 HG2 0.16 0.04 -0.19 -0.04 2.34 2.31 2k2bA5 GLU 86 HG3 0.34 -0.06 0.05 -0.04 2.34 2.64 2k2bA5 PHE 87 H 0.44 0.60 -0.16 -0.55 8.34 8.66 2k2bA5 PHE 87 HA 0.03 0.12 0.50 -0.75 4.62 4.52 2k2bA5 PHE 87 HB2 -0.07 0.12 0.04 -0.04 3.15 3.20 2k2bA5 PHE 87 HB3 -0.15 -0.07 -0.13 -0.04 3.06 2.67 2k2bA5 PHE 87 HD2 -0.34 0.04 -0.19 -0.04 7.28 6.74 2k2bA5 PHE 87 HE2 -0.50 0.03 -0.08 -0.04 7.38 6.78 2k2bA5 PHE 87 HZ -0.60 -0.08 -0.33 -0.04 7.32 6.27 2k2bA5 CYS 88 H 0.13 0.29 -0.23 -0.55 8.50 8.14 2k2bA5 CYS 88 HA -0.38 0.06 0.62 -0.75 4.58 4.12 2k2bA5 CYS 88 HB2 -0.03 0.15 0.13 -0.04 2.97 3.18 2k2bA5 CYS 88 HB3 -0.47 -0.13 -0.16 -0.04 2.97 2.16 2k2bA5 TYR 89 H 0.09 0.22 0.11 -0.55 8.29 8.15 2k2bA5 TYR 89 HA 0.01 -0.01 0.22 -0.75 4.56 4.02 2k2bA5 TYR 89 HB2 0.19 -0.05 0.10 -0.04 3.06 3.25 2k2bA5 TYR 89 HB3 0.14 0.08 0.14 -0.04 2.98 3.29 2k2bA5 TYR 89 HD2 0.30 0.00 -0.06 -0.04 7.15 7.35 2k2bA5 TYR 89 HE2 0.14 0.02 0.00 -0.04 6.85 6.97 2k2bA5 LYS 90 H 0.13 0.55 -0.21 -0.55 8.42 8.33 2k2bA5 LYS 90 HA -0.01 0.05 0.67 -0.75 4.32 4.27 2k2bA5 LYS 90 HB2 0.17 0.17 0.18 -0.04 1.87 2.36 2k2bA5 LYS 90 HB3 0.10 -0.02 -0.03 -0.04 1.79 1.80 2k2bA5 LYS 90 HG2 0.31 -0.03 -0.22 -0.04 1.46 1.48 2k2bA5 LYS 90 HG3 0.22 -0.06 -0.09 -0.04 1.46 1.50 2k2bA5 LYS 90 HD2 0.08 0.07 -0.13 -0.04 1.69 1.67 2k2bA5 LYS 90 HD3 0.22 -0.07 -0.10 -0.04 1.68 1.69 2k2bA5 LYS 90 HE2 0.11 -0.05 -0.06 -0.04 2.99 2.95 2k2bA5 LYS 90 HE3 0.06 0.09 -0.10 -0.04 2.99 3.00 2k2bA5 THR 91 H -0.05 0.23 0.01 -0.55 8.28 7.93 2k2bA5 THR 91 HA -0.00 0.04 0.44 -0.75 4.39 4.12 2k2bA5 THR 91 HB 0.02 0.02 0.09 -0.04 4.32 4.41 2k2bA5 THR 91 HG23 -0.01 -0.00 0.15 -0.04 1.22 1.31 2k2bA5 SER 92 H -0.07 0.22 0.12 -0.55 8.46 8.19 2k2bA5 SER 92 HA -0.07 0.07 0.82 -0.75 4.49 4.55 2k2bA5 SER 92 HB2 -0.25 -0.03 0.00 -0.04 3.95 3.62 2k2bA5 SER 92 HB3 -0.13 0.37 0.08 -0.04 3.93 4.21 2k2bA5 ALA 93 H -0.07 0.07 0.02 -0.55 8.40 7.88 2k2bA5 ALA 93 HA -0.20 0.23 0.82 -0.75 4.34 4.43 2k2bA5 ALA 93 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.27 2k2bA5 HIS 94 H -0.27 0.27 0.13 -0.55 8.41 7.99 2k2bA5 HIS 94 HA -0.15 0.01 0.40 -0.75 4.63 4.14 2k2bA5 HIS 94 HB2 -0.06 -0.01 -0.08 -0.04 3.26 3.07 2k2bA5 HIS 94 HB3 -0.06 0.04 -0.02 -0.04 3.20 3.13 2k2bA5 HIS 94 HD2 0.00 -0.01 -0.06 -0.04 6.97 6.86 2k2bA5 HIS 94 HE1 0.12 -0.05 -0.01 -0.04 7.75 7.77 2k2bA5 GLY 95 H 0.14 0.31 0.36 -0.55 8.43 8.70 2k2bA5 GLY 95 HA2 -0.03 -0.01 0.53 -0.51 4.01 3.99 2k2bA5 GLY 95 HA3 0.07 -0.04 0.32 -0.51 4.01 3.85 2k2bA5 ILE 96 H -0.07 0.07 0.13 -0.55 8.25 7.82 2k2bA5 ILE 96 HA -0.06 -0.02 0.34 -0.75 4.18 3.69 2k2bA5 ILE 96 HB -0.03 0.17 0.15 -0.04 1.89 2.13 2k2bA5 ILE 96 HG12 -0.02 -0.06 -0.05 -0.04 1.49 1.32 2k2bA5 ILE 96 HG13 -0.01 -0.08 -0.24 -0.04 1.21 0.83 2k2bA5 ILE 96 HG23 -0.01 -0.00 -0.06 -0.04 0.93 0.81 2k2bA5 ILE 96 HD13 0.00 -0.00 -0.07 -0.04 0.88 0.77 2k2bA5 PRO 97 HA -0.32 0.33 0.25 -0.51 4.44 4.18 2k2bA5 PRO 97 HB2 -0.70 -0.02 0.17 -0.04 2.28 1.69 2k2bA5 PRO 97 HB3 -0.68 -0.07 -0.05 -0.04 2.02 1.18 2k2bA5 PRO 97 HG2 0.02 0.06 0.02 -0.04 2.03 2.08 2k2bA5 PRO 97 HG3 -0.14 0.04 0.10 -0.04 2.03 1.99 2k2bA5 PRO 97 HD2 -0.07 -0.01 0.23 -0.04 3.68 3.78 2k2bA5 PRO 97 HD3 -0.15 0.24 0.04 -0.04 3.65 3.74 2k2bA5 MET 98 H -0.11 0.13 -0.84 -0.55 8.47 7.10 2k2bA5 MET 98 HA -0.16 0.16 0.75 -0.75 4.52 4.52 2k2bA5 MET 98 HB2 0.13 0.30 -0.08 -0.04 2.15 2.46 2k2bA5 MET 98 HB3 0.07 0.22 0.13 -0.04 2.03 2.40 2k2bA5 MET 98 HG2 0.27 -0.06 -0.22 -0.04 2.63 2.58 2k2bA5 MET 98 HG3 0.48 0.05 0.02 -0.04 2.56 3.07 2k2bA5 MET 98 HE3 0.18 0.04 -0.18 -0.04 2.10 2.10 2k2bA5 ILE 99 H 0.22 0.20 0.02 -0.55 8.25 8.14 2k2bA5 ILE 99 HA 0.12 0.17 0.49 -0.75 4.18 4.20 2k2bA5 ILE 99 HB 0.40 -0.04 0.15 -0.04 1.89 2.36 2k2bA5 ILE 99 HG12 0.19 0.06 0.03 -0.04 1.49 1.73 2k2bA5 ILE 99 HG13 0.24 -0.02 0.04 -0.04 1.21 1.43 2k2bA5 ILE 99 HG23 0.21 -0.01 0.07 -0.04 0.93 1.16 2k2bA5 ILE 99 HD13 0.09 0.03 -0.15 -0.04 0.88 0.80 2k2bA5 GLY 100 H 0.11 0.58 -0.82 -0.55 8.43 7.75 2k2bA5 GLY 100 HA2 0.10 0.11 0.58 -0.51 4.01 4.29 2k2bA5 GLY 100 HA3 0.12 -0.06 0.21 -0.51 4.01 3.78 2k2bA5 GLU 101 H 0.06 0.13 0.05 -0.55 8.60 8.30 2k2bA5 GLU 101 HA 0.02 0.23 0.82 -0.75 4.29 4.60 2k2bA5 GLU 101 HB2 0.00 -0.07 0.07 -0.04 2.09 2.06 2k2bA5 GLU 101 HB3 0.01 0.04 -0.10 -0.04 1.99 1.90 2k2bA5 GLU 101 HG2 0.02 -0.03 -0.07 -0.04 2.34 2.21 2k2bA5 GLU 101 HG3 0.03 0.05 -0.29 -0.04 2.34 2.08 2k2bA5 ALA 102 H -0.01 0.13 0.08 -0.55 8.40 8.06 2k2bA5 ALA 102 HA -0.04 0.28 0.97 -0.75 4.34 4.80 2k2bA5 ALA 102 HB3 -0.04 0.01 0.09 -0.04 1.41 1.42 2k2bA5 PRO 103 HA -0.08 -0.06 0.42 -0.51 4.44 4.21 2k2bA5 PRO 103 HB2 -0.32 0.07 0.20 -0.04 2.28 2.19 2k2bA5 PRO 103 HB3 0.01 -0.09 0.09 -0.04 2.02 1.99 2k2bA5 PRO 103 HG2 0.30 0.29 0.17 -0.04 2.03 2.75 2k2bA5 PRO 103 HG3 0.11 -0.05 -0.02 -0.04 2.03 2.03 2k2bA5 PRO 103 HD2 -0.01 0.18 0.24 -0.04 3.68 4.04 2k2bA5 PRO 103 HD3 0.03 0.31 0.04 -0.04 3.65 3.99 2k2bA5 LEU 104 H -0.12 0.14 0.26 -0.55 8.37 8.10 2k2bA5 LEU 104 HA -0.25 0.15 0.32 -0.75 4.35 3.81 2k2bA5 LEU 104 HB2 -0.06 -0.06 0.06 -0.04 1.64 1.54 2k2bA5 LEU 104 HB3 -0.02 0.02 0.08 -0.04 1.64 1.68 2k2bA5 LEU 104 HG -0.05 0.08 0.15 -0.04 1.64 1.78 2k2bA5 LEU 104 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2k2bA5 LEU 104 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 2k2bA5 GLU 105 H -0.19 -0.05 -0.46 -0.55 8.60 7.34 2k2bA5 GLU 105 HA -0.06 0.05 0.26 -0.75 4.29 3.79 2k2bA5 GLU 105 HB2 0.04 -0.02 0.02 -0.04 2.09 2.09 2k2bA5 GLU 105 HB3 0.11 0.02 -0.10 -0.04 1.99 1.98 2k2bA5 GLU 105 HG2 -0.07 -0.08 0.00 -0.04 2.34 2.16 2k2bA5 GLU 105 HG3 -0.09 -0.02 -0.03 -0.04 2.34 2.15 2k2bA5 HIS 106 H -0.47 0.13 -0.17 -0.55 8.41 7.35 2k2bA5 HIS 106 HA -0.00 0.24 0.39 -0.75 4.63 4.51 2k2bA5 HIS 106 HB2 0.03 -0.06 0.09 -0.04 3.26 3.28 2k2bA5 HIS 106 HB3 0.07 -0.10 0.07 -0.04 3.20 3.19 2k2bA5 HIS 106 HD2 0.19 -0.19 -0.02 -0.04 6.97 6.90 2k2bA5 HIS 106 HE1 -0.26 0.07 0.15 -0.04 7.75 7.67 2k2bA5 HIS 107 H 0.04 0.41 0.20 -0.55 8.41 8.51 2k2bA5 HIS 107 HA 0.01 0.15 0.81 -0.75 4.63 4.85 2k2bA5 HIS 107 HB2 -0.01 0.03 0.18 -0.04 3.26 3.43 2k2bA5 HIS 107 HB3 0.04 -0.04 0.08 -0.04 3.20 3.23 2k2bA5 HIS 107 HD2 -0.08 -0.02 0.02 -0.04 6.97 6.85 2k2bA5 HIS 107 HE1 -0.05 -0.06 0.00 -0.04 7.75 7.60 2k2bA5 HIS 108 H 0.17 0.24 -0.06 -0.55 8.41 8.22 2k2bA5 HIS 108 HA 0.01 0.00 0.25 -0.75 4.63 4.14 2k2bA5 HIS 108 HB2 -0.08 -0.04 0.19 -0.04 3.26 3.29 2k2bA5 HIS 108 HB3 0.02 -0.01 0.05 -0.04 3.20 3.22 2k2bA5 HIS 108 HD2 0.07 -0.07 -0.25 -0.04 6.97 6.68 2k2bA5 HIS 108 HE1 -0.03 -0.05 0.02 -0.04 7.75 7.65 2k2bA5 HIS 109 H 0.06 0.10 -0.46 -0.55 8.41 7.55 2k2bA5 HIS 109 HA -0.01 0.05 0.59 -0.75 4.63 4.51 2k2bA5 HIS 109 HB2 -0.11 -0.03 -0.03 -0.04 3.26 3.05 2k2bA5 HIS 109 HB3 -0.16 0.07 0.03 -0.04 3.20 3.11 2k2bA5 HIS 109 HD2 -0.05 -0.09 0.10 -0.04 6.97 6.88 2k2bA5 HIS 109 HE1 -0.20 -0.07 0.01 -0.04 7.75 7.45 2k2bA5 HIS 110 H -0.03 0.11 0.08 -0.55 8.41 8.03 2k2bA5 HIS 110 HA -0.13 0.15 0.67 -0.75 4.63 4.57 2k2bA5 HIS 110 HB2 -0.17 -0.11 0.11 -0.04 3.26 3.05 2k2bA5 HIS 110 HB3 -0.07 0.02 0.03 -0.04 3.20 3.13 2k2bA5 HIS 110 HD2 0.00 0.03 -0.19 -0.04 6.97 6.77 2k2bA5 HIS 110 HE1 0.04 0.01 -0.01 -0.04 7.75 7.75 2k2bA5 HIS 111 H -0.40 0.06 0.01 -0.55 8.41 7.54 2k2bA5 HIS 111 HA -0.01 0.30 0.68 -0.75 4.63 4.84 2k2bA5 HIS 111 HB2 0.05 0.01 0.02 -0.04 3.26 3.31 2k2bA5 HIS 111 HB3 0.04 0.08 -0.15 -0.04 3.20 3.13 2k2bA5 HIS 111 HD2 0.13 0.03 -0.13 -0.04 6.97 6.96 2k2bA5 HIS 111 HE1 0.27 -0.01 0.01 -0.04 7.75 7.96