============================================================================= 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 -4.446 -3.481 0.829 -99.200 -91.000 TRP6 3 1.020 -6.797 -3.620 0.681 -99.200 -91.000 TYR 10 0.840 -10.293 -11.754 -13.108 -99.200 -91.000 HIS 12 0.900 -11.131 -10.656 -18.265 -99.200 -91.000 TYR 19 0.840 1.178 -8.563 -13.408 -99.200 -91.000 TYR 24 0.840 15.685 -3.517 -6.387 -99.200 -91.000 TYR 30 0.840 5.581 -10.436 -12.654 -99.200 -91.000 PHE 37 1.000 -1.454 -13.695 -18.927 -99.200 -91.000 TYR 43 0.840 9.519 -13.619 -19.835 -99.200 -91.000 TYR 44 0.840 12.106 -20.478 -19.762 -99.200 -91.000 PHE 47 1.000 17.889 -10.958 -22.052 -99.200 -91.000 TYR 49 0.840 17.339 -13.018 -13.406 -99.200 -91.000 PHE 53 1.000 14.080 -16.871 -11.290 -99.200 -91.000 PHE 69 1.000 6.254 -13.925 -3.440 -99.200 -91.000 TYR 76 0.840 -7.664 -24.711 -11.365 -99.200 -91.000 TRP 82 1.040 6.706 -23.580 -13.332 -99.200 -91.000 TRP6 82 1.020 6.670 -25.565 -12.058 -99.200 -91.000 HIS 83 0.900 6.942 -19.871 -17.106 -99.200 -91.000 PHE 84 1.000 1.587 -14.231 -13.701 -99.200 -91.000 PHE 87 1.000 10.310 -15.258 -14.590 -99.200 -91.000 TYR 89 0.840 6.608 -20.372 -2.960 -99.200 -91.000 HIS 94 0.900 18.568 -24.275 -7.076 -99.200 -91.000 HIS 106 0.900 24.599 -14.028 -8.048 -99.200 -91.000 HIS 107 0.900 33.224 -14.519 -9.409 -99.200 -91.000 HIS 108 0.900 27.981 -11.020 -3.603 -99.200 -91.000 HIS 109 0.900 28.474 -18.799 -6.107 -99.200 -91.000 HIS 110 0.900 30.866 -15.649 0.724 -99.200 -91.000 HIS 111 0.900 25.944 -12.837 4.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2bA4 MET 1 HA 0.02 -0.02 0.25 -0.75 4.52 4.01 2k2bA4 MET 1 HB2 0.04 0.03 -0.04 -0.04 2.15 2.15 2k2bA4 MET 1 HB3 0.04 -0.00 0.03 -0.04 2.03 2.06 2k2bA4 MET 1 HG2 0.09 0.00 0.07 -0.04 2.63 2.75 2k2bA4 MET 1 HG3 0.16 -0.06 0.09 -0.04 2.56 2.71 2k2bA4 MET 1 HE3 0.07 0.00 0.02 -0.04 2.10 2.14 2k2bA4 SER 2 H -0.02 0.39 0.23 -0.55 8.46 8.51 2k2bA4 SER 2 HA -0.10 0.12 0.41 -0.75 4.49 4.17 2k2bA4 SER 2 HB2 -0.12 0.06 -0.14 -0.04 3.95 3.72 2k2bA4 SER 2 HB3 -0.37 -0.01 0.01 -0.04 3.93 3.52 2k2bA4 TRP 3 H 0.16 0.61 0.54 -0.55 7.97 8.73 2k2bA4 TRP 3 HA 0.02 0.02 0.30 -0.75 4.62 4.21 2k2bA4 TRP 3 HB2 0.01 0.08 0.14 -0.04 3.23 3.43 2k2bA4 TRP 3 HB3 0.02 -0.02 0.05 -0.04 3.23 3.24 2k2bA4 TRP 3 HD1 0.00 0.15 0.14 -0.04 7.22 7.47 2k2bA4 TRP 3 HE1 0.00 -0.00 0.02 -0.04 10.20 10.18 2k2bA4 TRP 3 HE3 0.02 -0.01 0.02 -0.04 7.59 7.58 2k2bA4 TRP 3 HZ2 0.00 -0.00 0.00 -0.04 7.44 7.40 2k2bA4 TRP 3 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.10 2k2bA4 TRP 3 HH2 0.01 -0.00 -0.00 -0.04 7.19 7.15 2k2bA4 MET 4 H 0.18 0.27 -0.48 -0.55 8.47 7.89 2k2bA4 MET 4 HA 0.13 0.03 0.37 -0.75 4.52 4.30 2k2bA4 MET 4 HB2 0.09 0.10 -0.07 -0.04 2.15 2.22 2k2bA4 MET 4 HB3 0.08 -0.03 -0.07 -0.04 2.03 1.97 2k2bA4 MET 4 HG2 0.13 0.06 -0.04 -0.04 2.63 2.73 2k2bA4 MET 4 HG3 0.08 0.08 -0.06 -0.04 2.56 2.62 2k2bA4 MET 4 HE3 0.05 0.01 -0.05 -0.04 2.10 2.08 2k2bA4 GLN 5 H 0.05 0.30 -0.23 -0.55 8.47 8.05 2k2bA4 GLN 5 HA 0.06 0.01 0.51 -0.75 4.36 4.18 2k2bA4 GLN 5 HB2 0.06 -0.15 -0.05 -0.04 2.15 1.96 2k2bA4 GLN 5 HB3 0.05 0.27 0.13 -0.04 2.02 2.43 2k2bA4 GLN 5 HG2 -0.02 0.22 0.12 -0.04 2.40 2.68 2k2bA4 GLN 5 HG3 -0.02 -0.04 -0.16 -0.04 2.39 2.13 2k2bA4 GLN 5 HE21 -0.07 0.14 -0.37 -0.04 6.97 6.63 2k2bA4 GLN 5 HE22 -0.12 -0.05 -0.43 -0.04 7.69 7.05 2k2bA4 ASN 6 H 0.03 0.43 -0.24 -0.55 8.53 8.21 2k2bA4 ASN 6 HA 0.04 0.03 0.39 -0.75 4.76 4.46 2k2bA4 ASN 6 HB2 -0.08 -0.03 0.03 -0.04 2.88 2.75 2k2bA4 ASN 6 HB3 0.09 0.19 0.12 -0.04 2.79 3.15 2k2bA4 ASN 6 HD21 0.21 0.08 -0.21 -0.04 7.03 7.07 2k2bA4 ASN 6 HD22 0.16 -0.03 -0.09 -0.04 7.74 7.73 2k2bA4 LEU 7 H 0.12 0.29 -0.43 -0.55 8.37 7.81 2k2bA4 LEU 7 HA 0.14 0.11 0.57 -0.75 4.35 4.41 2k2bA4 LEU 7 HB2 0.11 0.14 0.22 -0.04 1.64 2.07 2k2bA4 LEU 7 HB3 0.12 -0.08 0.04 -0.04 1.64 1.68 2k2bA4 LEU 7 HG 0.17 0.30 0.06 -0.04 1.64 2.13 2k2bA4 LEU 7 HD13 0.10 -0.04 -0.01 -0.04 0.93 0.94 2k2bA4 LEU 7 HD23 0.13 -0.01 -0.01 -0.04 0.89 0.95 2k2bA4 LYS 8 H 0.08 0.55 0.03 -0.55 8.42 8.52 2k2bA4 LYS 8 HA 0.22 0.03 0.22 -0.75 4.32 4.04 2k2bA4 LYS 8 HB2 -0.42 -0.03 0.06 -0.04 1.87 1.45 2k2bA4 LYS 8 HB3 -0.28 -0.08 0.02 -0.04 1.79 1.41 2k2bA4 LYS 8 HG2 -0.01 0.09 0.02 -0.04 1.46 1.52 2k2bA4 LYS 8 HG3 0.06 0.19 -0.19 -0.04 1.46 1.47 2k2bA4 LYS 8 HD2 -0.18 -0.02 -0.08 -0.04 1.69 1.38 2k2bA4 LYS 8 HD3 0.06 -0.13 -0.03 -0.04 1.68 1.54 2k2bA4 LYS 8 HE2 -0.12 -0.01 -0.03 -0.04 2.99 2.79 2k2bA4 LYS 8 HE3 0.10 -0.01 -0.05 -0.04 2.99 2.98 2k2bA4 ASN 9 H 0.14 0.20 -1.03 -0.55 8.53 7.29 2k2bA4 ASN 9 HA 0.17 -0.04 0.48 -0.75 4.76 4.62 2k2bA4 ASN 9 HB2 0.10 0.06 0.02 -0.04 2.88 3.02 2k2bA4 ASN 9 HB3 0.13 0.21 -0.01 -0.04 2.79 3.08 2k2bA4 ASN 9 HD21 0.07 0.00 -0.14 -0.04 7.03 6.92 2k2bA4 ASN 9 HD22 0.12 0.05 -0.27 -0.04 7.74 7.59 2k2bA4 TYR 10 H 0.24 0.46 -0.36 -0.55 8.29 8.08 2k2bA4 TYR 10 HA 0.12 0.09 0.86 -0.75 4.56 4.87 2k2bA4 TYR 10 HB2 0.07 -0.01 -0.16 -0.04 3.06 2.93 2k2bA4 TYR 10 HB3 0.09 0.08 0.12 -0.04 2.98 3.23 2k2bA4 TYR 10 HD2 0.07 0.06 0.04 -0.04 7.15 7.28 2k2bA4 TYR 10 HE2 0.07 -0.02 0.01 -0.04 6.85 6.86 2k2bA4 GLN 11 H 0.10 0.20 -0.08 -0.55 8.47 8.15 2k2bA4 GLN 11 HA 0.03 0.04 0.19 -0.75 4.36 3.87 2k2bA4 GLN 11 HB2 0.21 0.06 0.04 -0.04 2.15 2.42 2k2bA4 GLN 11 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.95 2k2bA4 GLN 11 HG2 -0.71 0.07 -0.02 -0.04 2.40 1.69 2k2bA4 GLN 11 HG3 -0.43 -0.03 -0.19 -0.04 2.39 1.69 2k2bA4 GLN 11 HE21 -0.41 0.05 -0.04 -0.04 6.97 6.53 2k2bA4 GLN 11 HE22 -0.37 -0.08 -0.17 -0.04 7.69 7.02 2k2bA4 HIS 12 H -0.41 0.01 -0.32 -0.55 8.41 7.15 2k2bA4 HIS 12 HA -0.26 -0.02 0.42 -0.75 4.63 4.01 2k2bA4 HIS 12 HB2 -0.45 -0.03 0.07 -0.04 3.26 2.81 2k2bA4 HIS 12 HB3 -1.29 0.04 0.06 -0.04 3.20 1.96 2k2bA4 HIS 12 HD2 -0.09 -0.00 0.01 -0.04 6.97 6.84 2k2bA4 HIS 12 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.69 2k2bA4 LEU 13 H -0.36 0.08 0.28 -0.55 8.37 7.83 2k2bA4 LEU 13 HA -0.17 -0.03 0.38 -0.75 4.35 3.78 2k2bA4 LEU 13 HB2 -0.15 -0.10 -0.07 -0.04 1.64 1.28 2k2bA4 LEU 13 HB3 0.05 0.29 0.33 -0.04 1.64 2.28 2k2bA4 LEU 13 HG 0.01 0.01 0.19 -0.04 1.64 1.80 2k2bA4 LEU 13 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.85 2k2bA4 LEU 13 HD23 0.06 -0.01 0.04 -0.04 0.89 0.94 2k2bA4 ARG 14 H -0.14 0.28 0.13 -0.55 8.46 8.19 2k2bA4 ARG 14 HA -0.00 0.14 0.67 -0.75 4.34 4.40 2k2bA4 ARG 14 HB2 -0.02 0.08 -0.02 -0.04 1.90 1.91 2k2bA4 ARG 14 HB3 0.05 -0.19 0.04 -0.04 1.80 1.66 2k2bA4 ARG 14 HG2 0.08 0.23 -0.30 -0.04 1.67 1.64 2k2bA4 ARG 14 HG3 0.13 0.12 -0.13 -0.04 1.67 1.75 2k2bA4 ARG 14 HD2 0.06 0.14 0.20 -0.04 3.22 3.59 2k2bA4 ARG 14 HD3 0.11 0.00 0.06 -0.04 3.22 3.36 2k2bA4 ASP 15 H 0.01 0.18 0.14 -0.55 8.40 8.18 2k2bA4 ASP 15 HA -0.09 0.30 0.96 -0.75 4.63 5.04 2k2bA4 ASP 15 HB2 -0.03 0.09 -0.08 -0.04 2.71 2.65 2k2bA4 ASP 15 HB3 -0.00 -0.07 0.10 -0.04 2.70 2.68 2k2bA4 PRO 16 HA -0.29 0.08 0.31 -0.51 4.44 4.03 2k2bA4 PRO 16 HB2 -0.10 0.03 -0.03 -0.04 2.28 2.15 2k2bA4 PRO 16 HB3 -0.21 0.04 0.13 -0.04 2.02 1.93 2k2bA4 PRO 16 HG2 -0.14 0.06 0.06 -0.04 2.03 1.97 2k2bA4 PRO 16 HG3 -0.25 0.11 0.04 -0.04 2.03 1.88 2k2bA4 PRO 16 HD2 -0.09 0.09 0.18 -0.04 3.68 3.82 2k2bA4 PRO 16 HD3 -0.15 0.27 0.23 -0.04 3.65 3.96 2k2bA4 SER 17 H -0.01 0.06 -0.82 -0.55 8.46 7.15 2k2bA4 SER 17 HA 0.02 0.07 0.28 -0.75 4.49 4.10 2k2bA4 SER 17 HB2 0.03 -0.00 0.06 -0.04 3.95 4.00 2k2bA4 SER 17 HB3 0.03 0.06 -0.05 -0.04 3.93 3.92 2k2bA4 GLU 18 H 0.11 0.24 -0.08 -0.55 8.60 8.32 2k2bA4 GLU 18 HA 0.08 0.09 0.37 -0.75 4.29 4.07 2k2bA4 GLU 18 HB2 0.05 0.05 -0.01 -0.04 2.09 2.14 2k2bA4 GLU 18 HB3 0.09 0.02 0.09 -0.04 1.99 2.14 2k2bA4 GLU 18 HG2 0.33 -0.20 0.02 -0.04 2.34 2.45 2k2bA4 GLU 18 HG3 0.09 0.03 -0.04 -0.04 2.34 2.38 2k2bA4 TYR 19 H 0.40 0.12 -0.27 -0.55 8.29 8.00 2k2bA4 TYR 19 HA 0.11 0.03 0.31 -0.75 4.56 4.27 2k2bA4 TYR 19 HB2 -0.19 0.10 0.10 -0.04 3.06 3.03 2k2bA4 TYR 19 HB3 -0.47 -0.00 -0.16 -0.04 2.98 2.31 2k2bA4 TYR 19 HD2 -0.91 -0.03 -0.05 -0.04 7.15 6.12 2k2bA4 TYR 19 HE2 -0.35 0.02 -0.07 -0.04 6.85 6.41 2k2bA4 MET 20 H 0.12 0.61 -0.12 -0.55 8.47 8.53 2k2bA4 MET 20 HA 0.08 -0.01 0.43 -0.75 4.52 4.27 2k2bA4 MET 20 HB2 0.02 -0.07 0.04 -0.04 2.15 2.10 2k2bA4 MET 20 HB3 0.03 0.14 0.07 -0.04 2.03 2.23 2k2bA4 MET 20 HG2 0.01 -0.08 0.04 -0.04 2.63 2.56 2k2bA4 MET 20 HG3 0.00 -0.06 -0.04 -0.04 2.56 2.42 2k2bA4 MET 20 HE3 0.02 0.03 -0.07 -0.04 2.10 2.03 2k2bA4 SER 21 H 0.08 0.27 -0.48 -0.55 8.46 7.78 2k2bA4 SER 21 HA 0.05 0.06 0.48 -0.75 4.49 4.33 2k2bA4 SER 21 HB2 0.07 0.02 0.11 -0.04 3.95 4.11 2k2bA4 SER 21 HB3 0.06 -0.07 0.04 -0.04 3.93 3.91 2k2bA4 GLN 22 H 0.10 0.37 -0.22 -0.55 8.47 8.17 2k2bA4 GLN 22 HA 0.07 0.04 0.53 -0.75 4.36 4.25 2k2bA4 GLN 22 HB2 0.09 0.04 0.08 -0.04 2.15 2.32 2k2bA4 GLN 22 HB3 0.04 -0.05 -0.05 -0.04 2.02 1.92 2k2bA4 GLN 22 HG2 0.05 0.33 -0.14 -0.04 2.40 2.59 2k2bA4 GLN 22 HG3 0.02 -0.09 -0.18 -0.04 2.39 2.10 2k2bA4 GLN 22 HE21 0.09 -0.04 -0.25 -0.04 6.97 6.73 2k2bA4 GLN 22 HE22 0.07 0.02 -0.23 -0.04 7.69 7.51 2k2bA4 VAL 23 H 0.08 0.42 -0.04 -0.55 8.24 8.15 2k2bA4 VAL 23 HA -0.01 0.04 0.69 -0.75 4.13 4.09 2k2bA4 VAL 23 HB 0.03 0.05 -0.01 -0.04 2.12 2.15 2k2bA4 VAL 23 HG13 -0.01 -0.06 -0.39 -0.04 0.97 0.47 2k2bA4 VAL 23 HG23 -0.39 0.01 -0.10 -0.04 0.95 0.42 2k2bA4 TYR 24 H 0.14 0.02 0.08 -0.55 8.29 7.98 2k2bA4 TYR 24 HA 0.01 0.22 0.36 -0.75 4.56 4.40 2k2bA4 TYR 24 HB2 0.01 0.04 0.02 -0.04 3.06 3.10 2k2bA4 TYR 24 HB3 0.01 -0.23 0.20 -0.04 2.98 2.91 2k2bA4 TYR 24 HD2 0.02 -0.05 -0.05 -0.04 7.15 7.03 2k2bA4 TYR 24 HE2 0.02 0.00 -0.02 -0.04 6.85 6.81 2k2bA4 GLY 25 H 0.24 -0.10 0.13 -0.55 8.43 8.15 2k2bA4 GLY 25 HA2 0.02 0.07 0.33 -0.51 4.01 3.91 2k2bA4 GLY 25 HA3 0.08 -0.03 0.39 -0.51 4.01 3.94 2k2bA4 ASP 26 H -0.01 0.43 0.07 -0.55 8.40 8.34 2k2bA4 ASP 26 HA -0.04 0.28 0.99 -0.75 4.63 5.10 2k2bA4 ASP 26 HB2 -0.03 -0.04 0.30 -0.04 2.71 2.90 2k2bA4 ASP 26 HB3 -0.01 -0.03 0.14 -0.04 2.70 2.76 2k2bA4 PRO 27 HA 0.03 0.15 0.41 -0.51 4.44 4.52 2k2bA4 PRO 27 HB2 -0.01 -0.08 0.04 -0.04 2.28 2.19 2k2bA4 PRO 27 HB3 0.00 0.21 0.17 -0.04 2.02 2.36 2k2bA4 PRO 27 HG2 -0.06 -0.02 0.11 -0.04 2.03 2.01 2k2bA4 PRO 27 HG3 -0.07 0.34 0.09 -0.04 2.03 2.36 2k2bA4 PRO 27 HD2 -0.05 -0.04 0.25 -0.04 3.68 3.80 2k2bA4 PRO 27 HD3 -0.09 0.58 -0.26 -0.04 3.65 3.85 2k2bA4 LEU 28 H -0.01 0.22 -0.11 -0.55 8.37 7.93 2k2bA4 LEU 28 HA -0.02 0.08 0.37 -0.75 4.35 4.02 2k2bA4 LEU 28 HB2 0.01 0.03 0.05 -0.04 1.64 1.69 2k2bA4 LEU 28 HB3 0.00 0.05 0.09 -0.04 1.64 1.74 2k2bA4 LEU 28 HG 0.04 0.03 -0.21 -0.04 1.64 1.46 2k2bA4 LEU 28 HD13 0.06 0.02 -0.02 -0.04 0.93 0.95 2k2bA4 LEU 28 HD23 0.01 -0.04 0.01 -0.04 0.89 0.83 2k2bA4 ALA 29 H -0.01 0.18 -0.60 -0.55 8.40 7.42 2k2bA4 ALA 29 HA -0.09 0.10 0.43 -0.75 4.34 4.03 2k2bA4 ALA 29 HB3 0.01 0.08 -0.06 -0.04 1.41 1.40 2k2bA4 TYR 30 H 0.02 0.36 -0.07 -0.55 8.29 8.06 2k2bA4 TYR 30 HA -0.35 0.04 0.36 -0.75 4.56 3.86 2k2bA4 TYR 30 HB2 -0.11 0.01 0.03 -0.04 3.06 2.95 2k2bA4 TYR 30 HB3 -0.06 0.11 -0.10 -0.04 2.98 2.89 2k2bA4 TYR 30 HD2 -0.21 0.12 0.01 -0.04 7.15 7.02 2k2bA4 TYR 30 HE2 -0.50 -0.00 -0.04 -0.04 6.85 6.27 2k2bA4 LEU 31 H -0.02 0.55 -0.35 -0.55 8.37 8.00 2k2bA4 LEU 31 HA -0.16 0.02 0.47 -0.75 4.35 3.92 2k2bA4 LEU 31 HB2 -0.04 0.11 0.03 -0.04 1.64 1.71 2k2bA4 LEU 31 HB3 -0.06 0.10 0.13 -0.04 1.64 1.77 2k2bA4 LEU 31 HG -0.05 -0.01 -0.04 -0.04 1.64 1.51 2k2bA4 LEU 31 HD13 -0.06 -0.01 -0.22 -0.04 0.93 0.59 2k2bA4 LEU 31 HD23 -0.10 -0.02 0.03 -0.04 0.89 0.76 2k2bA4 GLN 32 H -0.13 0.59 -0.18 -0.55 8.47 8.21 2k2bA4 GLN 32 HA -0.08 -0.02 0.52 -0.75 4.36 4.02 2k2bA4 GLN 32 HB2 -0.05 0.08 0.18 -0.04 2.15 2.33 2k2bA4 GLN 32 HB3 -0.24 0.17 0.19 -0.04 2.02 2.10 2k2bA4 GLN 32 HG2 0.10 -0.02 -0.11 -0.04 2.40 2.34 2k2bA4 GLN 32 HG3 0.04 -0.05 0.08 -0.04 2.39 2.41 2k2bA4 GLN 32 HE21 0.23 0.01 -0.06 -0.04 6.97 7.11 2k2bA4 GLN 32 HE22 0.17 -0.04 -0.10 -0.04 7.69 7.68 2k2bA4 GLU 33 H -0.39 0.60 -0.18 -0.55 8.60 8.08 2k2bA4 GLU 33 HA -0.08 -0.06 0.52 -0.75 4.29 3.91 2k2bA4 GLU 33 HB2 -0.81 0.04 0.05 -0.04 2.09 1.32 2k2bA4 GLU 33 HB3 -0.24 0.11 0.09 -0.04 1.99 1.90 2k2bA4 GLU 33 HG2 0.22 0.09 0.01 -0.04 2.34 2.61 2k2bA4 GLU 33 HG3 0.20 -0.32 0.21 -0.04 2.34 2.38 2k2bA4 THR 34 H -0.24 0.24 -0.67 -0.55 8.28 7.06 2k2bA4 THR 34 HA -0.31 0.09 0.75 -0.75 4.39 4.17 2k2bA4 THR 34 HB -0.36 0.12 0.22 -0.04 4.32 4.26 2k2bA4 THR 34 HG23 -0.73 -0.04 -0.07 -0.04 1.22 0.33 2k2bA4 THR 35 H -0.16 0.53 0.12 -0.55 8.28 8.23 2k2bA4 THR 35 HA -0.14 0.08 0.47 -0.75 4.39 4.05 2k2bA4 THR 35 HB -0.06 -0.01 0.02 -0.04 4.32 4.23 2k2bA4 THR 35 HG23 -0.11 0.02 0.04 -0.04 1.22 1.13 2k2bA4 LYS 36 H -0.01 0.37 0.15 -0.55 8.42 8.37 2k2bA4 LYS 36 HA 0.05 0.05 0.53 -0.75 4.32 4.20 2k2bA4 LYS 36 HB2 0.09 0.22 0.08 -0.04 1.87 2.23 2k2bA4 LYS 36 HB3 0.11 -0.03 -0.15 -0.04 1.79 1.68 2k2bA4 LYS 36 HG2 0.09 -0.05 -0.03 -0.04 1.46 1.43 2k2bA4 LYS 36 HG3 0.05 -0.00 0.00 -0.04 1.46 1.47 2k2bA4 LYS 36 HD2 0.02 0.04 0.11 -0.04 1.69 1.82 2k2bA4 LYS 36 HD3 0.04 -0.04 0.00 -0.04 1.68 1.64 2k2bA4 LYS 36 HE2 0.01 -0.01 -0.44 -0.04 2.99 2.51 2k2bA4 LYS 36 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.85 2k2bA4 PHE 37 H 0.12 0.03 -0.57 -0.55 8.34 7.37 2k2bA4 PHE 37 HA 0.05 0.43 0.25 -0.75 4.62 4.59 2k2bA4 PHE 37 HB2 -0.02 0.13 -0.52 -0.04 3.15 2.70 2k2bA4 PHE 37 HB3 0.00 0.07 0.10 -0.04 3.06 3.19 2k2bA4 PHE 37 HD2 0.07 0.11 0.05 -0.04 7.28 7.47 2k2bA4 PHE 37 HE2 0.11 -0.04 -0.01 -0.04 7.38 7.39 2k2bA4 PHE 37 HZ -0.05 -0.07 -0.01 -0.04 7.32 7.15 2k2bA4 VAL 38 H 0.22 0.13 0.13 -0.55 8.24 8.18 2k2bA4 VAL 38 HA 0.15 -0.07 0.36 -0.75 4.13 3.81 2k2bA4 VAL 38 HB -0.20 0.16 -0.03 -0.04 2.12 2.01 2k2bA4 VAL 38 HG13 -0.15 -0.02 -0.14 -0.04 0.97 0.62 2k2bA4 VAL 38 HG23 0.15 -0.03 0.02 -0.04 0.95 1.05 2k2bA4 THR 39 H 0.20 0.13 -0.01 -0.55 8.28 8.05 2k2bA4 THR 39 HA -0.17 -0.04 0.34 -0.75 4.39 3.77 2k2bA4 THR 39 HB -0.03 0.38 0.10 -0.04 4.32 4.73 2k2bA4 THR 39 HG23 0.07 -0.02 -0.40 -0.04 1.22 0.84 2k2bA4 GLU 40 H -0.18 0.13 0.06 -0.55 8.60 8.07 2k2bA4 GLU 40 HA -0.05 0.02 0.39 -0.75 4.29 3.89 2k2bA4 GLU 40 HB2 -0.03 0.33 -0.11 -0.04 2.09 2.24 2k2bA4 GLU 40 HB3 -0.01 -0.16 0.04 -0.04 1.99 1.82 2k2bA4 GLU 40 HG2 -0.01 0.01 -0.29 -0.04 2.34 2.00 2k2bA4 GLU 40 HG3 0.02 0.07 -0.10 -0.04 2.34 2.28 2k2bA4 ARG 41 H 0.03 0.21 0.16 -0.55 8.46 8.31 2k2bA4 ARG 41 HA 0.20 0.09 0.37 -0.75 4.34 4.24 2k2bA4 ARG 41 HB2 0.05 0.05 0.05 -0.04 1.90 2.01 2k2bA4 ARG 41 HB3 0.03 0.05 0.08 -0.04 1.80 1.92 2k2bA4 ARG 41 HG2 0.11 0.07 0.04 -0.04 1.67 1.86 2k2bA4 ARG 41 HG3 0.09 -0.11 0.14 -0.04 1.67 1.75 2k2bA4 ARG 41 HD2 0.05 0.05 0.02 -0.04 3.22 3.30 2k2bA4 ARG 41 HD3 0.05 0.04 0.04 -0.04 3.22 3.31 2k2bA4 GLU 42 H -0.02 0.06 -0.21 -0.55 8.60 7.88 2k2bA4 GLU 42 HA -0.02 0.05 0.22 -0.75 4.29 3.79 2k2bA4 GLU 42 HB2 0.05 0.02 0.01 -0.04 2.09 2.13 2k2bA4 GLU 42 HB3 0.09 0.07 0.07 -0.04 1.99 2.17 2k2bA4 GLU 42 HG2 0.09 0.05 0.03 -0.04 2.34 2.47 2k2bA4 GLU 42 HG3 0.14 0.03 0.05 -0.04 2.34 2.52 2k2bA4 TYR 43 H -0.26 -0.02 -0.60 -0.55 8.29 6.85 2k2bA4 TYR 43 HA -0.37 0.49 0.74 -0.75 4.56 4.67 2k2bA4 TYR 43 HB2 0.03 0.06 0.18 -0.04 3.06 3.29 2k2bA4 TYR 43 HB3 -0.06 -0.04 0.01 -0.04 2.98 2.85 2k2bA4 TYR 43 HD2 0.13 0.03 -0.24 -0.04 7.15 7.03 2k2bA4 TYR 43 HE2 -0.04 0.03 -0.07 -0.04 6.85 6.73 2k2bA4 TYR 44 H -0.37 0.12 0.09 -0.55 8.29 7.58 2k2bA4 TYR 44 HA 0.48 0.16 0.31 -0.75 4.56 4.76 2k2bA4 TYR 44 HB2 0.23 -0.01 -0.01 -0.04 3.06 3.22 2k2bA4 TYR 44 HB3 -0.36 0.25 0.03 -0.04 2.98 2.86 2k2bA4 TYR 44 HD2 0.11 -0.01 -0.20 -0.04 7.15 7.00 2k2bA4 TYR 44 HE2 0.05 -0.09 -0.03 -0.04 6.85 6.73 2k2bA4 GLU 45 H -0.09 0.50 -0.15 -0.55 8.60 8.31 2k2bA4 GLU 45 HA -0.48 0.04 0.36 -0.75 4.29 3.46 2k2bA4 GLU 45 HB2 -0.08 -0.19 0.12 -0.04 2.09 1.90 2k2bA4 GLU 45 HB3 -0.04 0.13 0.11 -0.04 1.99 2.15 2k2bA4 GLU 45 HG2 0.02 -0.04 -0.05 -0.04 2.34 2.23 2k2bA4 GLU 45 HG3 -0.01 0.05 -0.29 -0.04 2.34 2.05 2k2bA4 ASP 46 H 0.00 0.12 -0.15 -0.55 8.40 7.83 2k2bA4 ASP 46 HA 0.11 0.20 0.84 -0.75 4.63 5.03 2k2bA4 ASP 46 HB2 0.12 -0.01 -0.31 -0.04 2.71 2.47 2k2bA4 ASP 46 HB3 0.37 -0.05 -0.01 -0.04 2.70 2.98 2k2bA4 PHE 47 H 0.04 0.09 0.09 -0.55 8.34 8.00 2k2bA4 PHE 47 HA 0.11 0.17 0.90 -0.75 4.62 5.04 2k2bA4 PHE 47 HB2 0.02 -0.02 0.03 -0.04 3.15 3.14 2k2bA4 PHE 47 HB3 0.07 0.01 -0.08 -0.04 3.06 3.02 2k2bA4 PHE 47 HD2 0.06 -0.07 -0.06 -0.04 7.28 7.17 2k2bA4 PHE 47 HE2 0.06 -0.05 0.01 -0.04 7.38 7.36 2k2bA4 PHE 47 HZ 0.07 -0.07 0.07 -0.04 7.32 7.34 2k2bA4 GLY 48 H -0.21 0.09 0.08 -0.55 8.43 7.84 2k2bA4 GLY 48 HA2 -0.01 -0.09 0.42 -0.51 4.01 3.81 2k2bA4 GLY 48 HA3 0.06 0.19 0.86 -0.51 4.01 4.60 2k2bA4 TYR 49 H -0.23 0.10 0.20 -0.55 8.29 7.81 2k2bA4 TYR 49 HA 0.36 0.11 0.46 -0.75 4.56 4.74 2k2bA4 TYR 49 HB2 0.07 -0.12 0.19 -0.04 3.06 3.17 2k2bA4 TYR 49 HB3 0.60 0.29 -0.14 -0.04 2.98 3.69 2k2bA4 TYR 49 HD2 0.17 0.13 -0.45 -0.04 7.15 6.95 2k2bA4 TYR 49 HE2 0.15 0.20 -0.14 -0.04 6.85 7.02 2k2bA4 GLY 50 H 0.03 0.30 0.21 -0.55 8.43 8.42 2k2bA4 GLY 50 HA2 0.08 0.04 1.00 -0.51 4.01 4.61 2k2bA4 GLY 50 HA3 -0.08 0.18 0.42 -0.51 4.01 4.02 2k2bA4 GLU 51 H 0.06 0.11 0.22 -0.55 8.60 8.44 2k2bA4 GLU 51 HA 0.12 0.09 0.31 -0.75 4.29 4.05 2k2bA4 GLU 51 HB2 0.02 -0.04 0.20 -0.04 2.09 2.23 2k2bA4 GLU 51 HB3 0.02 0.15 0.20 -0.04 1.99 2.32 2k2bA4 GLU 51 HG2 0.05 0.03 0.09 -0.04 2.34 2.47 2k2bA4 GLU 51 HG3 0.12 0.09 0.05 -0.04 2.34 2.56 2k2bA4 CYS 52 H -0.15 -0.01 -0.63 -0.55 8.50 7.16 2k2bA4 CYS 52 HA -0.10 0.03 0.48 -0.75 4.58 4.23 2k2bA4 CYS 52 HB2 -0.55 0.08 -0.04 -0.04 2.97 2.42 2k2bA4 CYS 52 HB3 -0.19 0.20 -0.19 -0.04 2.97 2.75 2k2bA4 PHE 53 H -0.31 0.39 -0.07 -0.55 8.34 7.80 2k2bA4 PHE 53 HA -0.20 0.23 0.53 -0.75 4.62 4.42 2k2bA4 PHE 53 HB2 -0.88 -0.06 -0.03 -0.04 3.15 2.14 2k2bA4 PHE 53 HB3 -0.55 0.06 -0.22 -0.04 3.06 2.31 2k2bA4 PHE 53 HD2 -0.47 -0.01 -0.16 -0.04 7.28 6.61 2k2bA4 PHE 53 HE2 -0.64 0.05 -0.01 -0.04 7.38 6.74 2k2bA4 PHE 53 HZ -0.64 -0.17 -0.43 -0.04 7.32 6.03 2k2bA4 ASN 54 H 0.01 -0.02 -0.33 -0.55 8.53 7.65 2k2bA4 ASN 54 HA -0.32 0.16 0.59 -0.75 4.76 4.44 2k2bA4 ASN 54 HB2 0.06 -0.09 0.06 -0.04 2.88 2.87 2k2bA4 ASN 54 HB3 -0.02 0.04 0.06 -0.04 2.79 2.82 2k2bA4 ASN 54 HD21 0.21 -0.08 -0.07 -0.04 7.03 7.04 2k2bA4 ASN 54 HD22 0.33 -0.03 -0.13 -0.04 7.74 7.87 2k2bA4 SER 55 H -0.07 0.13 -0.73 -0.55 8.46 7.24 2k2bA4 SER 55 HA -0.05 0.05 0.27 -0.75 4.49 4.00 2k2bA4 SER 55 HB2 -0.04 -0.05 0.13 -0.04 3.95 3.95 2k2bA4 SER 55 HB3 -0.07 -0.10 -0.04 -0.04 3.93 3.68 2k2bA4 THR 56 H -0.02 0.36 -0.10 -0.55 8.28 7.97 2k2bA4 THR 56 HA 0.04 0.12 0.65 -0.75 4.39 4.44 2k2bA4 THR 56 HB 0.04 -0.16 -0.00 -0.04 4.32 4.15 2k2bA4 THR 56 HG23 0.05 -0.03 -0.20 -0.04 1.22 1.00 2k2bA4 GLU 57 H 0.01 0.22 -0.01 -0.55 8.60 8.27 2k2bA4 GLU 57 HA -0.03 0.17 0.63 -0.75 4.29 4.31 2k2bA4 GLU 57 HB2 -0.02 0.00 0.10 -0.04 2.09 2.12 2k2bA4 GLU 57 HB3 -0.02 0.03 0.07 -0.04 1.99 2.03 2k2bA4 GLU 57 HG2 0.00 -0.01 0.09 -0.04 2.34 2.38 2k2bA4 GLU 57 HG3 -0.01 0.01 0.12 -0.04 2.34 2.42 2k2bA4 SER 58 H -0.06 0.55 0.06 -0.55 8.46 8.45 2k2bA4 SER 58 HA -0.14 0.09 0.31 -0.75 4.49 3.98 2k2bA4 SER 58 HB2 -0.12 0.03 0.07 -0.04 3.95 3.89 2k2bA4 SER 58 HB3 -0.26 -0.10 0.13 -0.04 3.93 3.66 2k2bA4 GLU 59 H -0.10 0.23 -0.01 -0.55 8.60 8.17 2k2bA4 GLU 59 HA -0.08 0.18 0.53 -0.75 4.29 4.16 2k2bA4 GLU 59 HB2 -0.24 0.22 -0.15 -0.04 2.09 1.87 2k2bA4 GLU 59 HB3 -0.07 -0.09 -0.02 -0.04 1.99 1.77 2k2bA4 GLU 59 HG2 0.05 0.11 0.03 -0.04 2.34 2.49 2k2bA4 GLU 59 HG3 0.01 -0.21 0.09 -0.04 2.34 2.19 2k2bA4 VAL 60 H -0.01 0.23 0.16 -0.55 8.24 8.06 2k2bA4 VAL 60 HA -0.01 0.07 0.40 -0.75 4.13 3.84 2k2bA4 VAL 60 HB -0.01 0.00 0.12 -0.04 2.12 2.20 2k2bA4 VAL 60 HG13 -0.01 0.01 0.09 -0.04 0.97 1.02 2k2bA4 VAL 60 HG23 0.02 0.02 -0.02 -0.04 0.95 0.92 2k2bA4 GLN 61 H 0.03 -0.02 -0.55 -0.55 8.47 7.38 2k2bA4 GLN 61 HA 0.09 0.06 0.57 -0.75 4.36 4.32 2k2bA4 GLN 61 HB2 0.09 0.25 0.21 -0.04 2.15 2.65 2k2bA4 GLN 61 HB3 0.07 -0.02 0.07 -0.04 2.02 2.10 2k2bA4 GLN 61 HG2 0.06 -0.22 -0.03 -0.04 2.40 2.18 2k2bA4 GLN 61 HG3 0.09 -0.07 -0.13 -0.04 2.39 2.24 2k2bA4 GLN 61 HE21 0.08 -0.13 0.04 -0.04 6.97 6.92 2k2bA4 GLN 61 HE22 0.10 0.14 0.00 -0.04 7.69 7.88 2k2bA4 CYS 62 H 0.04 0.48 -0.11 -0.55 8.50 8.36 2k2bA4 CYS 62 HA 0.05 0.26 0.99 -0.75 4.58 5.12 2k2bA4 CYS 62 HB2 0.03 -0.00 0.03 -0.04 2.97 2.99 2k2bA4 CYS 62 HB3 -0.00 -0.06 0.20 -0.04 2.97 3.07 2k2bA4 GLU 63 H 0.01 0.32 0.08 -0.55 8.60 8.46 2k2bA4 GLU 63 HA -0.02 0.13 0.32 -0.75 4.29 3.97 2k2bA4 GLU 63 HB2 -0.04 -0.07 -0.30 -0.04 2.09 1.64 2k2bA4 GLU 63 HB3 -0.01 0.13 0.09 -0.04 1.99 2.16 2k2bA4 GLU 63 HG2 -0.03 -0.03 -0.12 -0.04 2.34 2.12 2k2bA4 GLU 63 HG3 -0.05 0.09 0.07 -0.04 2.34 2.41 2k2bA4 LEU 64 H 0.06 0.43 -0.85 -0.55 8.37 7.47 2k2bA4 LEU 64 HA 0.01 0.07 0.56 -0.75 4.35 4.23 2k2bA4 LEU 64 HB2 -0.00 0.05 0.07 -0.04 1.64 1.72 2k2bA4 LEU 64 HB3 0.00 0.18 0.18 -0.04 1.64 1.97 2k2bA4 LEU 64 HG -0.04 -0.23 -0.04 -0.04 1.64 1.29 2k2bA4 LEU 64 HD13 -0.02 0.02 0.02 -0.04 0.93 0.90 2k2bA4 LEU 64 HD23 -0.02 0.02 0.06 -0.04 0.89 0.91 2k2bA4 ILE 65 H 0.02 0.31 0.22 -0.55 8.25 8.25 2k2bA4 ILE 65 HA -0.05 0.08 0.27 -0.75 4.18 3.72 2k2bA4 ILE 65 HB 0.15 -0.00 0.18 -0.04 1.89 2.18 2k2bA4 ILE 65 HG12 -0.02 0.01 0.07 -0.04 1.49 1.51 2k2bA4 ILE 65 HG13 -0.00 0.03 0.16 -0.04 1.21 1.36 2k2bA4 ILE 65 HG23 0.13 0.04 0.04 -0.04 0.93 1.10 2k2bA4 ILE 65 HD13 0.00 -0.01 -0.15 -0.04 0.88 0.68 2k2bA4 THR 66 H -0.10 0.15 -0.94 -0.55 8.28 6.84 2k2bA4 THR 66 HA -0.06 0.08 0.35 -0.75 4.39 4.01 2k2bA4 THR 66 HB -0.08 -0.04 0.07 -0.04 4.32 4.22 2k2bA4 THR 66 HG23 -0.05 0.01 -0.11 -0.04 1.22 1.03 2k2bA4 GLY 67 H -0.21 0.03 0.03 -0.55 8.43 7.73 2k2bA4 GLY 67 HA2 -0.24 0.16 0.17 -0.51 4.01 3.60 2k2bA4 GLY 67 HA3 -0.13 0.09 0.57 -0.51 4.01 4.02 2k2bA4 GLU 68 H -0.39 0.11 0.16 -0.55 8.60 7.94 2k2bA4 GLU 68 HA -0.06 -0.03 0.88 -0.75 4.29 4.32 2k2bA4 GLU 68 HB2 -0.04 0.04 0.10 -0.04 2.09 2.15 2k2bA4 GLU 68 HB3 -0.07 0.04 0.23 -0.04 1.99 2.16 2k2bA4 GLU 68 HG2 0.07 -0.02 0.05 -0.04 2.34 2.40 2k2bA4 GLU 68 HG3 0.09 -0.01 -0.23 -0.04 2.34 2.15 2k2bA4 PHE 69 H -0.63 0.09 0.07 -0.55 8.34 7.32 2k2bA4 PHE 69 HA 0.00 0.11 0.66 -0.75 4.62 4.65 2k2bA4 PHE 69 HB2 0.02 0.02 -0.07 -0.04 3.15 3.07 2k2bA4 PHE 69 HB3 -0.02 0.06 -0.00 -0.04 3.06 3.06 2k2bA4 PHE 69 HD2 0.02 0.06 -0.24 -0.04 7.28 7.09 2k2bA4 PHE 69 HE2 0.17 -0.02 -0.23 -0.04 7.38 7.26 2k2bA4 PHE 69 HZ 0.03 0.01 -0.27 -0.04 7.32 7.06 2k2bA4 ASP 70 H 0.20 0.16 0.02 -0.55 8.40 8.23 2k2bA4 ASP 70 HA 0.03 0.21 0.63 -0.75 4.63 4.74 2k2bA4 ASP 70 HB2 0.06 -0.16 0.00 -0.04 2.71 2.57 2k2bA4 ASP 70 HB3 0.05 0.05 -0.10 -0.04 2.70 2.65 2k2bA4 PRO 71 HA -0.02 0.16 0.64 -0.51 4.44 4.71 2k2bA4 PRO 71 HB2 -0.26 0.05 -0.02 -0.04 2.28 2.00 2k2bA4 PRO 71 HB3 -0.13 0.03 0.02 -0.04 2.02 1.89 2k2bA4 PRO 71 HG2 -0.05 0.02 0.05 -0.04 2.03 2.00 2k2bA4 PRO 71 HG3 0.00 0.12 0.01 -0.04 2.03 2.12 2k2bA4 PRO 71 HD2 -0.02 0.02 0.25 -0.04 3.68 3.88 2k2bA4 PRO 71 HD3 0.00 0.46 0.09 -0.04 3.65 4.16 2k2bA4 LYS 72 H -0.02 0.12 -0.01 -0.55 8.42 7.96 2k2bA4 LYS 72 HA -0.02 0.23 0.67 -0.75 4.32 4.44 2k2bA4 LYS 72 HB2 -0.02 0.02 0.11 -0.04 1.87 1.94 2k2bA4 LYS 72 HB3 -0.04 0.00 -0.01 -0.04 1.79 1.70 2k2bA4 LYS 72 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.37 2k2bA4 LYS 72 HG3 -0.02 0.03 -0.23 -0.04 1.46 1.20 2k2bA4 LYS 72 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 2k2bA4 LYS 72 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.61 2k2bA4 LYS 72 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 2k2bA4 LYS 72 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2k2bA4 LEU 73 H 0.03 -0.05 -0.37 -0.55 8.37 7.44 2k2bA4 LEU 73 HA 0.02 0.20 0.71 -0.75 4.35 4.53 2k2bA4 LEU 73 HB2 0.04 -0.05 -0.01 -0.04 1.64 1.58 2k2bA4 LEU 73 HB3 0.03 0.05 -0.09 -0.04 1.64 1.58 2k2bA4 LEU 73 HG -0.01 -0.13 -0.15 -0.04 1.64 1.30 2k2bA4 LEU 73 HD13 -0.03 0.00 -0.13 -0.04 0.93 0.73 2k2bA4 LEU 73 HD23 -0.02 0.05 -0.17 -0.04 0.89 0.70 2k2bA4 LEU 74 H 0.08 -0.03 -0.06 -0.55 8.37 7.81 2k2bA4 LEU 74 HA 0.11 0.13 0.32 -0.75 4.35 4.15 2k2bA4 LEU 74 HB2 0.12 0.06 0.11 -0.04 1.64 1.89 2k2bA4 LEU 74 HB3 0.16 -0.02 0.14 -0.04 1.64 1.88 2k2bA4 LEU 74 HG 0.09 -0.09 -0.02 -0.04 1.64 1.59 2k2bA4 LEU 74 HD13 0.08 -0.01 -0.15 -0.04 0.93 0.81 2k2bA4 LEU 74 HD23 0.19 -0.02 0.04 -0.04 0.89 1.07 2k2bA4 PRO 75 HA 0.07 0.11 0.52 -0.51 4.44 4.62 2k2bA4 PRO 75 HB2 -0.02 -0.06 -0.07 -0.04 2.28 2.09 2k2bA4 PRO 75 HB3 -0.04 0.01 0.11 -0.04 2.02 2.05 2k2bA4 PRO 75 HG2 0.14 -0.01 0.11 -0.04 2.03 2.24 2k2bA4 PRO 75 HG3 0.08 0.06 0.09 -0.04 2.03 2.23 2k2bA4 PRO 75 HD2 0.11 0.04 0.26 -0.04 3.68 4.05 2k2bA4 PRO 75 HD3 0.12 0.23 0.27 -0.04 3.65 4.23 2k2bA4 TYR 76 H -0.20 0.15 0.09 -0.55 8.29 7.78 2k2bA4 TYR 76 HA 0.03 0.17 0.61 -0.75 4.56 4.61 2k2bA4 TYR 76 HB2 0.03 -0.05 0.03 -0.04 3.06 3.03 2k2bA4 TYR 76 HB3 0.02 0.10 0.01 -0.04 2.98 3.08 2k2bA4 TYR 76 HD2 0.02 0.00 0.08 -0.04 7.15 7.21 2k2bA4 TYR 76 HE2 0.01 0.01 0.05 -0.04 6.85 6.88 2k2bA4 ASP 77 H 0.02 0.36 0.07 -0.55 8.40 8.30 2k2bA4 ASP 77 HA -0.00 0.19 0.74 -0.75 4.63 4.80 2k2bA4 ASP 77 HB2 -0.11 -0.07 0.20 -0.04 2.71 2.69 2k2bA4 ASP 77 HB3 -0.09 0.00 0.10 -0.04 2.70 2.67 2k2bA4 LYS 78 H 0.07 0.25 -0.03 -0.55 8.42 8.16 2k2bA4 LYS 78 HA 0.14 0.09 0.13 -0.75 4.32 3.92 2k2bA4 LYS 78 HB2 0.02 -0.07 0.16 -0.04 1.87 1.95 2k2bA4 LYS 78 HB3 0.04 0.07 0.01 -0.04 1.79 1.87 2k2bA4 LYS 78 HG2 0.10 0.03 0.02 -0.04 1.46 1.58 2k2bA4 LYS 78 HG3 0.08 0.01 0.07 -0.04 1.46 1.58 2k2bA4 LYS 78 HD2 0.04 0.04 0.02 -0.04 1.69 1.74 2k2bA4 LYS 78 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 2k2bA4 LYS 78 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 2k2bA4 LYS 78 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2k2bA4 ARG 79 H 0.02 0.11 0.02 -0.55 8.46 8.06 2k2bA4 ARG 79 HA 0.10 0.07 0.40 -0.75 4.34 4.15 2k2bA4 ARG 79 HB2 0.06 0.04 0.07 -0.04 1.90 2.03 2k2bA4 ARG 79 HB3 -0.03 -0.00 0.11 -0.04 1.80 1.84 2k2bA4 ARG 79 HG2 -0.03 -0.10 0.06 -0.04 1.67 1.56 2k2bA4 ARG 79 HG3 -0.05 0.10 -0.05 -0.04 1.67 1.62 2k2bA4 ARG 79 HD2 -0.06 0.05 0.01 -0.04 3.22 3.18 2k2bA4 ARG 79 HD3 -0.05 -0.03 0.03 -0.04 3.22 3.13 2k2bA4 LEU 80 H -0.02 0.13 -0.18 -0.55 8.37 7.75 2k2bA4 LEU 80 HA -0.07 0.08 0.54 -0.75 4.35 4.15 2k2bA4 LEU 80 HB2 -0.22 -0.01 0.22 -0.04 1.64 1.59 2k2bA4 LEU 80 HB3 -0.56 0.03 0.01 -0.04 1.64 1.09 2k2bA4 LEU 80 HG -0.56 0.11 -0.01 -0.04 1.64 1.13 2k2bA4 LEU 80 HD13 -0.17 -0.05 -0.00 -0.04 0.93 0.66 2k2bA4 LEU 80 HD23 -0.69 0.01 0.00 -0.04 0.89 0.17 2k2bA4 ALA 81 H -0.04 0.52 0.11 -0.55 8.40 8.45 2k2bA4 ALA 81 HA -0.00 0.05 0.38 -0.75 4.34 4.01 2k2bA4 ALA 81 HB3 0.08 0.01 0.02 -0.04 1.41 1.48 2k2bA4 TRP 82 H 0.30 0.49 -0.41 -0.55 7.97 7.80 2k2bA4 TRP 82 HA 0.06 0.03 0.41 -0.75 4.62 4.37 2k2bA4 TRP 82 HB2 0.01 0.09 0.09 -0.04 3.23 3.38 2k2bA4 TRP 82 HB3 0.01 0.05 0.16 -0.04 3.23 3.40 2k2bA4 TRP 82 HD1 -0.52 -0.01 -0.22 -0.04 7.22 6.43 2k2bA4 TRP 82 HE1 -0.12 -0.00 -0.05 -0.04 10.20 9.99 2k2bA4 TRP 82 HE3 0.01 0.00 -0.03 -0.04 7.59 7.53 2k2bA4 TRP 82 HZ2 -0.02 0.04 -0.01 -0.04 7.44 7.40 2k2bA4 TRP 82 HZ3 0.01 -0.01 -0.03 -0.04 7.13 7.06 2k2bA4 TRP 82 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 2k2bA4 HIS 83 H 0.53 0.50 -0.04 -0.55 8.41 8.85 2k2bA4 HIS 83 HA 0.55 0.01 0.36 -0.75 4.63 4.80 2k2bA4 HIS 83 HB2 0.41 0.15 0.25 -0.04 3.26 4.03 2k2bA4 HIS 83 HB3 0.62 -0.06 0.04 -0.04 3.20 3.75 2k2bA4 HIS 83 HD2 0.81 0.02 -0.01 -0.04 6.97 7.74 2k2bA4 HIS 83 HE1 -0.09 -0.05 0.00 -0.04 7.75 7.57 2k2bA4 PHE 84 H 0.65 0.65 -0.08 -0.55 8.34 9.01 2k2bA4 PHE 84 HA 0.31 -0.01 0.46 -0.75 4.62 4.62 2k2bA4 PHE 84 HB2 0.18 0.10 0.11 -0.04 3.15 3.50 2k2bA4 PHE 84 HB3 0.17 -0.01 -0.02 -0.04 3.06 3.17 2k2bA4 PHE 84 HD2 0.25 -0.04 -0.01 -0.04 7.28 7.45 2k2bA4 PHE 84 HE2 0.30 0.04 -0.00 -0.04 7.38 7.68 2k2bA4 PHE 84 HZ 0.58 0.04 -0.00 -0.04 7.32 7.89 2k2bA4 LYS 85 H 0.22 0.63 -0.17 -0.55 8.42 8.54 2k2bA4 LYS 85 HA 0.03 -0.04 0.53 -0.75 4.32 4.08 2k2bA4 LYS 85 HB2 -0.11 0.17 0.16 -0.04 1.87 2.05 2k2bA4 LYS 85 HB3 -0.06 -0.09 0.09 -0.04 1.79 1.68 2k2bA4 LYS 85 HG2 0.01 -0.07 0.04 -0.04 1.46 1.40 2k2bA4 LYS 85 HG3 0.08 0.15 0.11 -0.04 1.46 1.75 2k2bA4 LYS 85 HD2 -0.05 -0.03 -0.04 -0.04 1.69 1.52 2k2bA4 LYS 85 HD3 -0.19 -0.06 0.02 -0.04 1.68 1.41 2k2bA4 LYS 85 HE2 -0.04 -0.03 0.14 -0.04 2.99 3.02 2k2bA4 LYS 85 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.92 2k2bA4 GLU 86 H 0.11 0.31 -0.39 -0.55 8.60 8.08 2k2bA4 GLU 86 HA -0.11 0.04 0.58 -0.75 4.29 4.04 2k2bA4 GLU 86 HB2 -0.26 0.01 -0.03 -0.04 2.09 1.76 2k2bA4 GLU 86 HB3 0.28 -0.01 0.24 -0.04 1.99 2.45 2k2bA4 GLU 86 HG2 0.01 0.03 -0.18 -0.04 2.34 2.15 2k2bA4 GLU 86 HG3 -0.01 0.05 -0.02 -0.04 2.34 2.33 2k2bA4 PHE 87 H 0.48 0.72 0.13 -0.55 8.34 9.11 2k2bA4 PHE 87 HA -0.39 0.08 0.45 -0.75 4.62 4.01 2k2bA4 PHE 87 HB2 -0.13 0.09 0.10 -0.04 3.15 3.17 2k2bA4 PHE 87 HB3 -0.26 -0.15 0.03 -0.04 3.06 2.64 2k2bA4 PHE 87 HD2 0.27 0.07 0.11 -0.04 7.28 7.69 2k2bA4 PHE 87 HE2 0.69 0.13 -0.01 -0.04 7.38 8.14 2k2bA4 PHE 87 HZ 0.67 -0.07 -0.15 -0.04 7.32 7.74 2k2bA4 CYS 88 H -0.11 0.30 -0.37 -0.55 8.50 7.77 2k2bA4 CYS 88 HA -0.51 0.05 0.74 -0.75 4.58 4.10 2k2bA4 CYS 88 HB2 -0.42 0.13 0.12 -0.04 2.97 2.76 2k2bA4 CYS 88 HB3 -1.33 -0.08 -0.06 -0.04 2.97 1.46 2k2bA4 TYR 89 H -0.20 0.21 -0.07 -0.55 8.29 7.68 2k2bA4 TYR 89 HA -0.24 0.04 0.38 -0.75 4.56 3.99 2k2bA4 TYR 89 HB2 -0.03 -0.10 0.02 -0.04 3.06 2.91 2k2bA4 TYR 89 HB3 -0.12 0.23 0.21 -0.04 2.98 3.26 2k2bA4 TYR 89 HD2 0.16 0.02 -0.07 -0.04 7.15 7.22 2k2bA4 TYR 89 HE2 0.02 0.00 -0.00 -0.04 6.85 6.83 2k2bA4 LYS 90 H -0.08 0.40 0.08 -0.55 8.42 8.26 2k2bA4 LYS 90 HA -0.16 -0.04 0.56 -0.75 4.32 3.93 2k2bA4 LYS 90 HB2 -0.09 -0.07 0.20 -0.04 1.87 1.87 2k2bA4 LYS 90 HB3 0.13 0.30 0.31 -0.04 1.79 2.49 2k2bA4 LYS 90 HG2 0.05 0.01 -0.04 -0.04 1.46 1.44 2k2bA4 LYS 90 HG3 -0.04 -0.08 0.05 -0.04 1.46 1.35 2k2bA4 LYS 90 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 2k2bA4 LYS 90 HD3 -0.07 -0.11 0.02 -0.04 1.68 1.48 2k2bA4 LYS 90 HE2 0.06 -0.02 0.01 -0.04 2.99 3.01 2k2bA4 LYS 90 HE3 -0.18 0.06 -0.01 -0.04 2.99 2.81 2k2bA4 THR 91 H -0.25 0.40 0.31 -0.55 8.28 8.19 2k2bA4 THR 91 HA -0.09 0.15 0.60 -0.75 4.39 4.30 2k2bA4 THR 91 HB -0.09 -0.09 0.20 -0.04 4.32 4.30 2k2bA4 THR 91 HG23 -0.12 0.09 -0.05 -0.04 1.22 1.10 2k2bA4 SER 92 H -0.07 0.05 -0.32 -0.55 8.46 7.57 2k2bA4 SER 92 HA -0.16 -0.03 0.45 -0.75 4.49 4.00 2k2bA4 SER 92 HB2 -0.04 -0.05 0.08 -0.04 3.95 3.90 2k2bA4 SER 92 HB3 0.06 0.06 0.06 -0.04 3.93 4.07 2k2bA4 ALA 93 H -0.22 0.06 0.23 -0.55 8.40 7.92 2k2bA4 ALA 93 HA -0.14 0.03 0.35 -0.75 4.34 3.82 2k2bA4 ALA 93 HB3 -0.11 0.00 0.14 -0.04 1.41 1.40 2k2bA4 HIS 94 H -0.06 0.05 0.27 -0.55 8.41 8.13 2k2bA4 HIS 94 HA -0.01 0.12 0.73 -0.75 4.63 4.72 2k2bA4 HIS 94 HB2 -0.08 0.13 0.12 -0.04 3.26 3.39 2k2bA4 HIS 94 HB3 -0.05 -0.09 0.09 -0.04 3.20 3.10 2k2bA4 HIS 94 HD2 -0.06 0.11 -0.08 -0.04 6.97 6.89 2k2bA4 HIS 94 HE1 -0.02 -0.09 -0.03 -0.04 7.75 7.56 2k2bA4 GLY 95 H 0.01 0.12 0.18 -0.55 8.43 8.20 2k2bA4 GLY 95 HA2 -0.05 0.21 0.46 -0.51 4.01 4.12 2k2bA4 GLY 95 HA3 0.05 0.11 0.86 -0.51 4.01 4.52 2k2bA4 ILE 96 H -0.01 0.05 -0.46 -0.55 8.25 7.28 2k2bA4 ILE 96 HA -0.12 0.07 0.64 -0.75 4.18 4.02 2k2bA4 ILE 96 HB -0.16 -0.12 -0.04 -0.04 1.89 1.54 2k2bA4 ILE 96 HG12 -0.07 -0.08 0.04 -0.04 1.49 1.34 2k2bA4 ILE 96 HG13 -0.21 0.17 -0.09 -0.04 1.21 1.03 2k2bA4 ILE 96 HG23 -0.05 0.02 0.08 -0.04 0.93 0.94 2k2bA4 ILE 96 HD13 -0.20 0.02 -0.01 -0.04 0.88 0.65 2k2bA4 PRO 97 HA -1.70 0.04 0.39 -0.51 4.44 2.66 2k2bA4 PRO 97 HB2 -0.30 0.08 -0.23 -0.04 2.28 1.79 2k2bA4 PRO 97 HB3 -0.44 -0.05 -0.10 -0.04 2.02 1.39 2k2bA4 PRO 97 HG2 -0.23 0.09 -0.05 -0.04 2.03 1.80 2k2bA4 PRO 97 HG3 -0.02 0.02 -0.14 -0.04 2.03 1.85 2k2bA4 PRO 97 HD2 -0.17 -0.03 0.24 -0.04 3.68 3.68 2k2bA4 PRO 97 HD3 -0.16 0.28 0.24 -0.04 3.65 3.97 2k2bA4 MET 98 H -0.37 0.06 -0.11 -0.55 8.47 7.51 2k2bA4 MET 98 HA -0.20 0.06 0.24 -0.75 4.52 3.86 2k2bA4 MET 98 HB2 -0.22 -0.01 -0.19 -0.04 2.15 1.69 2k2bA4 MET 98 HB3 -0.15 -0.25 0.06 -0.04 2.03 1.65 2k2bA4 MET 98 HG2 -1.29 0.14 0.02 -0.04 2.63 1.46 2k2bA4 MET 98 HG3 -0.43 0.16 0.15 -0.04 2.56 2.40 2k2bA4 MET 98 HE3 -0.13 -0.01 -0.07 -0.04 2.10 1.84 2k2bA4 ILE 99 H 0.17 0.02 0.09 -0.55 8.25 7.99 2k2bA4 ILE 99 HA 0.07 0.23 0.64 -0.75 4.18 4.36 2k2bA4 ILE 99 HB 0.38 0.00 0.08 -0.04 1.89 2.31 2k2bA4 ILE 99 HG12 0.37 0.08 0.07 -0.04 1.49 1.97 2k2bA4 ILE 99 HG13 0.38 -0.04 -0.01 -0.04 1.21 1.50 2k2bA4 ILE 99 HG23 0.06 -0.02 0.01 -0.04 0.93 0.94 2k2bA4 ILE 99 HD13 0.05 -0.00 -0.20 -0.04 0.88 0.69 2k2bA4 GLY 100 H 0.02 -0.08 -0.11 -0.55 8.43 7.72 2k2bA4 GLY 100 HA2 -0.02 0.13 0.44 -0.51 4.01 4.04 2k2bA4 GLY 100 HA3 -0.02 -0.09 0.34 -0.51 4.01 3.73 2k2bA4 GLU 101 H -0.05 0.12 0.09 -0.55 8.60 8.22 2k2bA4 GLU 101 HA -0.09 0.25 0.80 -0.75 4.29 4.50 2k2bA4 GLU 101 HB2 -0.04 -0.07 0.03 -0.04 2.09 1.97 2k2bA4 GLU 101 HB3 -0.04 0.04 -0.05 -0.04 1.99 1.90 2k2bA4 GLU 101 HG2 -0.07 0.16 -0.11 -0.04 2.34 2.28 2k2bA4 GLU 101 HG3 -0.05 -0.11 -0.33 -0.04 2.34 1.82 2k2bA4 ALA 102 H -0.07 0.28 0.11 -0.55 8.40 8.17 2k2bA4 ALA 102 HA -0.05 0.21 0.92 -0.75 4.34 4.66 2k2bA4 ALA 102 HB3 -0.09 0.02 0.07 -0.04 1.41 1.37 2k2bA4 PRO 103 HA 0.01 0.11 0.29 -0.51 4.44 4.34 2k2bA4 PRO 103 HB2 0.02 0.01 0.13 -0.04 2.28 2.40 2k2bA4 PRO 103 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 2k2bA4 PRO 103 HG2 0.02 0.04 -0.04 -0.04 2.03 2.01 2k2bA4 PRO 103 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 2k2bA4 PRO 103 HD2 -0.01 0.13 0.19 -0.04 3.68 3.94 2k2bA4 PRO 103 HD3 -0.01 0.14 0.16 -0.04 3.65 3.90 2k2bA4 LEU 104 H 0.01 0.07 -0.97 -0.55 8.37 6.93 2k2bA4 LEU 104 HA 0.07 0.01 0.44 -0.75 4.35 4.11 2k2bA4 LEU 104 HB2 0.05 -0.07 0.04 -0.04 1.64 1.62 2k2bA4 LEU 104 HB3 0.03 0.14 0.04 -0.04 1.64 1.81 2k2bA4 LEU 104 HG 0.12 -0.08 -0.04 -0.04 1.64 1.61 2k2bA4 LEU 104 HD13 0.18 0.03 0.05 -0.04 0.93 1.15 2k2bA4 LEU 104 HD23 0.16 0.02 -0.32 -0.04 0.89 0.71 2k2bA4 GLU 105 H 0.07 0.22 0.20 -0.55 8.60 8.54 2k2bA4 GLU 105 HA 0.10 0.18 0.74 -0.75 4.29 4.56 2k2bA4 GLU 105 HB2 0.08 -0.05 0.18 -0.04 2.09 2.26 2k2bA4 GLU 105 HB3 0.10 0.01 -0.04 -0.04 1.99 2.01 2k2bA4 GLU 105 HG2 0.07 0.04 -0.06 -0.04 2.34 2.35 2k2bA4 GLU 105 HG3 0.05 0.11 -0.09 -0.04 2.34 2.37 2k2bA4 HIS 106 H 0.14 0.32 0.04 -0.55 8.41 8.37 2k2bA4 HIS 106 HA 0.02 -0.02 0.49 -0.75 4.63 4.37 2k2bA4 HIS 106 HB2 0.01 0.07 0.09 -0.04 3.26 3.40 2k2bA4 HIS 106 HB3 -0.11 0.04 0.08 -0.04 3.20 3.17 2k2bA4 HIS 106 HD2 0.10 -0.05 0.00 -0.04 6.97 6.97 2k2bA4 HIS 106 HE1 0.18 0.05 0.07 -0.04 7.75 8.01 2k2bA4 HIS 107 H -0.05 0.21 0.22 -0.55 8.41 8.25 2k2bA4 HIS 107 HA -0.09 0.04 0.19 -0.75 4.63 4.03 2k2bA4 HIS 107 HB2 -0.05 0.06 0.15 -0.04 3.26 3.39 2k2bA4 HIS 107 HB3 -0.10 -0.05 0.09 -0.04 3.20 3.10 2k2bA4 HIS 107 HD2 0.01 -0.02 -0.20 -0.04 6.97 6.72 2k2bA4 HIS 107 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 2k2bA4 HIS 108 H -0.26 0.04 -0.19 -0.55 8.41 7.46 2k2bA4 HIS 108 HA 0.02 -0.00 0.62 -0.75 4.63 4.51 2k2bA4 HIS 108 HB2 -0.09 -0.06 0.09 -0.04 3.26 3.17 2k2bA4 HIS 108 HB3 -0.24 0.03 0.16 -0.04 3.20 3.11 2k2bA4 HIS 108 HD2 0.16 0.03 0.03 -0.04 6.97 7.14 2k2bA4 HIS 108 HE1 0.01 -0.03 -0.08 -0.04 7.75 7.60 2k2bA4 HIS 109 H 0.03 0.25 0.26 -0.55 8.41 8.40 2k2bA4 HIS 109 HA 0.08 0.20 0.55 -0.75 4.63 4.70 2k2bA4 HIS 109 HB2 0.04 -0.08 0.08 -0.04 3.26 3.26 2k2bA4 HIS 109 HB3 -0.03 -0.04 0.07 -0.04 3.20 3.15 2k2bA4 HIS 109 HD2 -0.08 0.01 0.10 -0.04 6.97 6.95 2k2bA4 HIS 109 HE1 0.04 -0.08 -0.07 -0.04 7.75 7.60 2k2bA4 HIS 110 H -0.12 -0.05 -0.06 -0.55 8.41 7.64 2k2bA4 HIS 110 HA -0.12 0.12 0.65 -0.75 4.63 4.53 2k2bA4 HIS 110 HB2 -0.31 -0.03 0.05 -0.04 3.26 2.93 2k2bA4 HIS 110 HB3 -0.33 0.03 0.05 -0.04 3.20 2.91 2k2bA4 HIS 110 HD2 -0.04 -0.07 -0.00 -0.04 6.97 6.81 2k2bA4 HIS 110 HE1 -0.03 -0.01 0.00 -0.04 7.75 7.67 2k2bA4 HIS 111 H -0.18 0.09 0.06 -0.55 8.41 7.83 2k2bA4 HIS 111 HA 0.09 0.24 0.33 -0.75 4.63 4.53 2k2bA4 HIS 111 HB2 0.05 0.00 0.07 -0.04 3.26 3.35 2k2bA4 HIS 111 HB3 0.02 0.05 0.07 -0.04 3.20 3.30 2k2bA4 HIS 111 HD2 0.06 0.01 0.02 -0.04 6.97 7.01 2k2bA4 HIS 111 HE1 0.02 0.00 0.03 -0.04 7.75 7.76