============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 3 1.040 -2.427 -0.138 0.173 -99.200 -91.000 TRP6 3 1.020 -0.940 0.050 1.997 -99.200 -91.000 TYR 10 0.840 -8.116 -8.289 -15.673 -99.200 -91.000 HIS 12 0.900 -5.024 -12.066 -18.542 -99.200 -91.000 TYR 19 0.840 3.612 -5.183 -15.322 -99.200 -91.000 TYR 24 0.840 14.598 -4.646 -3.839 -99.200 -91.000 TYR 30 0.840 10.817 -5.082 -11.615 -99.200 -91.000 PHE 37 1.000 0.396 -13.793 -18.371 -99.200 -91.000 TYR 43 0.840 10.964 -13.283 -18.027 -99.200 -91.000 TYR 44 0.840 10.338 -17.378 -16.834 -99.200 -91.000 PHE 47 1.000 18.778 -9.978 -16.320 -99.200 -91.000 TYR 49 0.840 13.461 -18.850 -8.948 -99.200 -91.000 PHE 53 1.000 19.032 -15.918 -10.842 -99.200 -91.000 PHE 69 1.000 4.731 -12.256 -4.835 -99.200 -91.000 TYR 76 0.840 -7.102 -23.402 -9.756 -99.200 -91.000 TRP 82 1.040 6.171 -24.745 -14.129 -99.200 -91.000 TRP6 82 1.020 6.360 -26.304 -12.365 -99.200 -91.000 HIS 83 0.900 6.085 -20.900 -18.004 -99.200 -91.000 PHE 84 1.000 2.756 -13.951 -11.368 -99.200 -91.000 PHE 87 1.000 10.350 -13.923 -12.024 -99.200 -91.000 TYR 89 0.840 7.357 -23.490 -4.834 -99.200 -91.000 HIS 94 0.900 22.510 -21.537 -4.506 -99.200 -91.000 HIS 106 0.900 23.813 -15.404 -12.191 -99.200 -91.000 HIS 107 0.900 28.691 -11.247 -17.578 -99.200 -91.000 HIS 108 0.900 28.363 -10.449 -10.968 -99.200 -91.000 HIS 109 0.900 22.601 -7.378 -18.911 -99.200 -91.000 HIS 110 0.900 21.708 -4.127 -10.774 -99.200 -91.000 HIS 111 0.900 26.110 -1.477 -15.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2bA12 MET 1 HA 0.05 -0.00 0.14 -0.75 4.52 3.95 2k2bA12 MET 1 HB2 -0.05 -0.06 0.17 -0.04 2.15 2.17 2k2bA12 MET 1 HB3 0.00 0.05 0.08 -0.04 2.03 2.12 2k2bA12 MET 1 HG2 -0.05 0.01 0.01 -0.04 2.63 2.57 2k2bA12 MET 1 HG3 -0.22 -0.05 -0.17 -0.04 2.56 2.08 2k2bA12 MET 1 HE3 -0.09 -0.00 -0.00 -0.04 2.10 1.97 2k2bA12 SER 2 H -0.09 0.21 0.10 -0.55 8.46 8.14 2k2bA12 SER 2 HA -0.17 0.04 0.42 -0.75 4.49 4.03 2k2bA12 SER 2 HB2 -0.53 0.02 0.05 -0.04 3.95 3.45 2k2bA12 SER 2 HB3 -0.40 0.04 -0.01 -0.04 3.93 3.51 2k2bA12 TRP 3 H -0.48 0.47 0.50 -0.55 7.97 7.91 2k2bA12 TRP 3 HA 0.01 0.02 0.37 -0.75 4.62 4.26 2k2bA12 TRP 3 HB2 0.01 0.08 0.17 -0.04 3.23 3.45 2k2bA12 TRP 3 HB3 0.01 -0.01 0.04 -0.04 3.23 3.23 2k2bA12 TRP 3 HD1 0.01 -0.01 0.03 -0.04 7.22 7.21 2k2bA12 TRP 3 HE1 0.00 -0.00 0.02 -0.04 10.20 10.18 2k2bA12 TRP 3 HE3 0.01 0.10 0.13 -0.04 7.59 7.80 2k2bA12 TRP 3 HZ2 0.00 -0.02 0.01 -0.04 7.44 7.40 2k2bA12 TRP 3 HZ3 0.01 0.02 0.04 -0.04 7.13 7.16 2k2bA12 TRP 3 HH2 0.01 -0.01 0.02 -0.04 7.19 7.16 2k2bA12 MET 4 H 0.25 0.35 -0.24 -0.55 8.47 8.28 2k2bA12 MET 4 HA 0.12 0.04 0.30 -0.75 4.52 4.23 2k2bA12 MET 4 HB2 0.10 -0.13 -0.07 -0.04 2.15 2.01 2k2bA12 MET 4 HB3 0.09 0.33 0.01 -0.04 2.03 2.43 2k2bA12 MET 4 HG2 0.13 0.13 0.06 -0.04 2.63 2.91 2k2bA12 MET 4 HG3 0.13 -0.07 0.06 -0.04 2.56 2.64 2k2bA12 MET 4 HE3 0.24 -0.02 0.04 -0.04 2.10 2.32 2k2bA12 GLN 5 H 0.03 0.14 -0.57 -0.55 8.47 7.53 2k2bA12 GLN 5 HA -0.03 0.06 0.48 -0.75 4.36 4.11 2k2bA12 GLN 5 HB2 -0.03 0.19 0.17 -0.04 2.15 2.44 2k2bA12 GLN 5 HB3 -0.02 0.00 0.01 -0.04 2.02 1.97 2k2bA12 GLN 5 HG2 -0.02 0.04 0.16 -0.04 2.40 2.55 2k2bA12 GLN 5 HG3 -0.07 -0.28 0.12 -0.04 2.39 2.11 2k2bA12 GLN 5 HE21 -0.08 0.05 -0.24 -0.04 6.97 6.66 2k2bA12 GLN 5 HE22 0.07 0.18 -0.13 -0.04 7.69 7.77 2k2bA12 ASN 6 H 0.03 0.58 0.05 -0.55 8.53 8.64 2k2bA12 ASN 6 HA 0.02 0.03 0.35 -0.75 4.76 4.41 2k2bA12 ASN 6 HB2 0.09 0.04 0.09 -0.04 2.88 3.05 2k2bA12 ASN 6 HB3 0.05 -0.00 0.04 -0.04 2.79 2.84 2k2bA12 ASN 6 HD21 0.02 -0.01 -0.09 -0.04 7.03 6.91 2k2bA12 ASN 6 HD22 -0.08 -0.05 -0.07 -0.04 7.74 7.50 2k2bA12 LEU 7 H 0.08 0.46 -0.31 -0.55 8.37 8.06 2k2bA12 LEU 7 HA 0.06 0.13 0.67 -0.75 4.35 4.46 2k2bA12 LEU 7 HB2 0.08 0.11 0.03 -0.04 1.64 1.83 2k2bA12 LEU 7 HB3 0.05 -0.11 -0.05 -0.04 1.64 1.49 2k2bA12 LEU 7 HG 0.05 -0.01 -0.01 -0.04 1.64 1.64 2k2bA12 LEU 7 HD13 0.13 0.02 -0.10 -0.04 0.93 0.94 2k2bA12 LEU 7 HD23 0.04 -0.03 -0.09 -0.04 0.89 0.77 2k2bA12 LYS 8 H 0.05 0.27 -0.24 -0.55 8.42 7.94 2k2bA12 LYS 8 HA 0.08 0.01 0.40 -0.75 4.32 4.05 2k2bA12 LYS 8 HB2 0.05 0.18 0.08 -0.04 1.87 2.14 2k2bA12 LYS 8 HB3 -0.00 -0.07 0.02 -0.04 1.79 1.69 2k2bA12 LYS 8 HG2 0.09 -0.05 0.03 -0.04 1.46 1.49 2k2bA12 LYS 8 HG3 0.14 0.02 -0.12 -0.04 1.46 1.45 2k2bA12 LYS 8 HD2 0.25 -0.05 -0.06 -0.04 1.69 1.78 2k2bA12 LYS 8 HD3 -0.04 0.04 -0.07 -0.04 1.68 1.58 2k2bA12 LYS 8 HE2 0.08 -0.05 -0.15 -0.04 2.99 2.84 2k2bA12 LYS 8 HE3 -0.06 0.01 -0.17 -0.04 2.99 2.73 2k2bA12 ASN 9 H 0.03 0.25 -0.41 -0.55 8.53 7.86 2k2bA12 ASN 9 HA -0.01 -0.07 0.44 -0.75 4.76 4.37 2k2bA12 ASN 9 HB2 0.01 0.11 0.06 -0.04 2.88 3.02 2k2bA12 ASN 9 HB3 0.04 0.06 0.01 -0.04 2.79 2.86 2k2bA12 ASN 9 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.92 2k2bA12 ASN 9 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 2k2bA12 TYR 10 H 0.02 0.04 0.12 -0.55 8.29 7.92 2k2bA12 TYR 10 HA -0.11 -0.10 0.39 -0.75 4.56 3.98 2k2bA12 TYR 10 HB2 -0.02 -0.07 -0.04 -0.04 3.06 2.89 2k2bA12 TYR 10 HB3 -0.02 0.35 0.23 -0.04 2.98 3.49 2k2bA12 TYR 10 HD2 0.02 0.01 0.07 -0.04 7.15 7.21 2k2bA12 TYR 10 HE2 0.04 -0.01 0.05 -0.04 6.85 6.89 2k2bA12 GLN 11 H -0.33 0.04 0.04 -0.55 8.47 7.67 2k2bA12 GLN 11 HA -0.12 0.24 0.39 -0.75 4.36 4.11 2k2bA12 GLN 11 HB2 -0.22 -0.08 0.05 -0.04 2.15 1.86 2k2bA12 GLN 11 HB3 -0.04 -0.00 0.11 -0.04 2.02 2.05 2k2bA12 GLN 11 HG2 0.08 0.00 -0.08 -0.04 2.40 2.36 2k2bA12 GLN 11 HG3 -0.07 0.19 -0.05 -0.04 2.39 2.42 2k2bA12 GLN 11 HE21 0.16 -0.01 -0.05 -0.04 6.97 7.03 2k2bA12 GLN 11 HE22 0.09 -0.06 -0.02 -0.04 7.69 7.66 2k2bA12 HIS 12 H -0.85 0.00 -0.48 -0.55 8.41 6.54 2k2bA12 HIS 12 HA -0.39 0.06 0.68 -0.75 4.63 4.23 2k2bA12 HIS 12 HB2 -0.89 0.02 0.10 -0.04 3.26 2.44 2k2bA12 HIS 12 HB3 -0.32 0.02 0.01 -0.04 3.20 2.86 2k2bA12 HIS 12 HD2 -0.54 0.07 -0.03 -0.04 6.97 6.42 2k2bA12 HIS 12 HE1 -0.08 -0.02 -0.01 -0.04 7.75 7.59 2k2bA12 LEU 13 H -0.11 0.16 0.11 -0.55 8.37 7.99 2k2bA12 LEU 13 HA -0.04 -0.03 0.39 -0.75 4.35 3.92 2k2bA12 LEU 13 HB2 -0.02 0.27 0.24 -0.04 1.64 2.08 2k2bA12 LEU 13 HB3 -0.01 -0.03 0.13 -0.04 1.64 1.69 2k2bA12 LEU 13 HG -0.01 -0.02 -0.02 -0.04 1.64 1.56 2k2bA12 LEU 13 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.91 2k2bA12 LEU 13 HD23 -0.05 -0.01 -0.16 -0.04 0.89 0.63 2k2bA12 ARG 14 H -0.03 0.12 0.08 -0.55 8.46 8.07 2k2bA12 ARG 14 HA -0.04 0.19 0.66 -0.75 4.34 4.40 2k2bA12 ARG 14 HB2 0.04 0.02 -0.06 -0.04 1.90 1.85 2k2bA12 ARG 14 HB3 -0.06 -0.19 0.17 -0.04 1.80 1.67 2k2bA12 ARG 14 HG2 -0.09 0.02 -0.61 -0.04 1.67 0.94 2k2bA12 ARG 14 HG3 -0.00 0.01 -0.12 -0.04 1.67 1.52 2k2bA12 ARG 14 HD2 0.01 -0.19 0.09 -0.04 3.22 3.09 2k2bA12 ARG 14 HD3 0.03 0.06 0.13 -0.04 3.22 3.41 2k2bA12 ASP 15 H -0.15 0.18 0.16 -0.55 8.40 8.04 2k2bA12 ASP 15 HA -0.20 0.28 0.91 -0.75 4.63 4.87 2k2bA12 ASP 15 HB2 -0.11 -0.03 0.11 -0.04 2.71 2.63 2k2bA12 ASP 15 HB3 -0.13 -0.06 0.15 -0.04 2.70 2.63 2k2bA12 PRO 16 HA -0.64 0.13 0.46 -0.51 4.44 3.88 2k2bA12 PRO 16 HB2 -0.02 0.04 0.01 -0.04 2.28 2.27 2k2bA12 PRO 16 HB3 -0.06 0.07 0.10 -0.04 2.02 2.09 2k2bA12 PRO 16 HG2 -0.07 0.03 0.04 -0.04 2.03 1.98 2k2bA12 PRO 16 HG3 -0.06 0.08 0.07 -0.04 2.03 2.08 2k2bA12 PRO 16 HD2 -0.13 0.09 0.25 -0.04 3.68 3.85 2k2bA12 PRO 16 HD3 -0.16 0.21 0.18 -0.04 3.65 3.84 2k2bA12 SER 17 H -0.15 0.10 -0.35 -0.55 8.46 7.52 2k2bA12 SER 17 HA -0.02 0.10 0.33 -0.75 4.49 4.15 2k2bA12 SER 17 HB2 -0.05 -0.01 0.03 -0.04 3.95 3.88 2k2bA12 SER 17 HB3 -0.02 0.07 -0.02 -0.04 3.93 3.91 2k2bA12 GLU 18 H -0.08 0.14 -0.19 -0.55 8.60 7.93 2k2bA12 GLU 18 HA 0.06 0.09 0.33 -0.75 4.29 4.01 2k2bA12 GLU 18 HB2 0.11 0.05 -0.23 -0.04 2.09 1.98 2k2bA12 GLU 18 HB3 0.04 0.01 -0.25 -0.04 1.99 1.75 2k2bA12 GLU 18 HG2 -0.11 0.07 0.06 -0.04 2.34 2.32 2k2bA12 GLU 18 HG3 0.06 0.15 -0.03 -0.04 2.34 2.48 2k2bA12 TYR 19 H 0.06 0.15 -0.37 -0.55 8.29 7.57 2k2bA12 TYR 19 HA 0.06 0.06 0.46 -0.75 4.56 4.38 2k2bA12 TYR 19 HB2 0.10 0.14 0.13 -0.04 3.06 3.39 2k2bA12 TYR 19 HB3 0.19 0.00 -0.08 -0.04 2.98 3.06 2k2bA12 TYR 19 HD2 0.03 -0.07 -0.07 -0.04 7.15 6.99 2k2bA12 TYR 19 HE2 -0.01 0.00 -0.12 -0.04 6.85 6.68 2k2bA12 MET 20 H 0.12 0.62 -0.11 -0.55 8.47 8.55 2k2bA12 MET 20 HA -0.35 0.07 0.43 -0.75 4.52 3.91 2k2bA12 MET 20 HB2 0.02 0.16 0.12 -0.04 2.15 2.40 2k2bA12 MET 20 HB3 -0.00 -0.04 0.02 -0.04 2.03 1.97 2k2bA12 MET 20 HG2 0.14 0.17 0.07 -0.04 2.63 2.96 2k2bA12 MET 20 HG3 0.06 -0.09 -0.02 -0.04 2.56 2.47 2k2bA12 MET 20 HE3 0.16 -0.03 -0.01 -0.04 2.10 2.18 2k2bA12 SER 21 H 0.04 0.18 -0.59 -0.55 8.46 7.55 2k2bA12 SER 21 HA 0.04 0.08 0.55 -0.75 4.49 4.41 2k2bA12 SER 21 HB2 0.07 0.07 0.08 -0.04 3.95 4.13 2k2bA12 SER 21 HB3 0.09 -0.15 0.09 -0.04 3.93 3.92 2k2bA12 GLN 22 H 0.04 0.21 -0.53 -0.55 8.47 7.64 2k2bA12 GLN 22 HA 0.12 0.01 0.64 -0.75 4.36 4.38 2k2bA12 GLN 22 HB2 0.12 0.04 0.10 -0.04 2.15 2.36 2k2bA12 GLN 22 HB3 0.09 0.11 0.31 -0.04 2.02 2.48 2k2bA12 GLN 22 HG2 0.22 -0.01 -0.23 -0.04 2.40 2.33 2k2bA12 GLN 22 HG3 0.10 -0.06 -0.04 -0.04 2.39 2.35 2k2bA12 GLN 22 HE21 -0.12 0.00 -0.05 -0.04 6.97 6.77 2k2bA12 GLN 22 HE22 -0.18 -0.06 -0.01 -0.04 7.69 7.39 2k2bA12 VAL 23 H -0.07 0.38 0.13 -0.55 8.24 8.14 2k2bA12 VAL 23 HA 0.12 0.13 0.92 -0.75 4.13 4.54 2k2bA12 VAL 23 HB 0.21 -0.04 0.09 -0.04 2.12 2.34 2k2bA12 VAL 23 HG13 0.13 -0.13 0.08 -0.04 0.97 1.00 2k2bA12 VAL 23 HG23 0.30 0.00 -0.12 -0.04 0.95 1.10 2k2bA12 TYR 24 H 0.13 0.04 0.18 -0.55 8.29 8.09 2k2bA12 TYR 24 HA -0.10 0.22 0.59 -0.75 4.56 4.52 2k2bA12 TYR 24 HB2 -0.02 0.34 0.06 -0.04 3.06 3.40 2k2bA12 TYR 24 HB3 -0.01 -0.15 0.02 -0.04 2.98 2.79 2k2bA12 TYR 24 HD2 -0.01 0.01 -0.06 -0.04 7.15 7.05 2k2bA12 TYR 24 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.78 2k2bA12 GLY 25 H 0.09 -0.07 -0.30 -0.55 8.43 7.60 2k2bA12 GLY 25 HA2 -0.04 0.16 0.32 -0.51 4.01 3.93 2k2bA12 GLY 25 HA3 0.07 -0.01 0.33 -0.51 4.01 3.90 2k2bA12 ASP 26 H 0.01 0.14 0.14 -0.55 8.40 8.14 2k2bA12 ASP 26 HA -0.06 0.17 0.42 -0.75 4.63 4.41 2k2bA12 ASP 26 HB2 0.07 0.11 0.17 -0.04 2.71 3.01 2k2bA12 ASP 26 HB3 0.09 -0.08 0.13 -0.04 2.70 2.80 2k2bA12 PRO 27 HA -0.51 0.15 0.36 -0.51 4.44 3.93 2k2bA12 PRO 27 HB2 -0.18 0.00 0.02 -0.04 2.28 2.08 2k2bA12 PRO 27 HB3 -0.07 0.08 0.11 -0.04 2.02 2.10 2k2bA12 PRO 27 HG2 -0.04 -0.03 0.11 -0.04 2.03 2.03 2k2bA12 PRO 27 HG3 0.01 0.09 0.10 -0.04 2.03 2.20 2k2bA12 PRO 27 HD2 0.04 0.05 0.27 -0.04 3.68 3.99 2k2bA12 PRO 27 HD3 0.03 0.27 0.20 -0.04 3.65 4.10 2k2bA12 LEU 28 H -0.35 0.14 -0.25 -0.55 8.37 7.36 2k2bA12 LEU 28 HA -0.38 0.04 0.29 -0.75 4.35 3.54 2k2bA12 LEU 28 HB2 -0.98 0.02 -0.01 -0.04 1.64 0.63 2k2bA12 LEU 28 HB3 -0.68 0.00 -0.05 -0.04 1.64 0.88 2k2bA12 LEU 28 HG -0.42 0.05 -0.02 -0.04 1.64 1.21 2k2bA12 LEU 28 HD13 -0.21 0.00 -0.03 -0.04 0.93 0.66 2k2bA12 LEU 28 HD23 -0.21 -0.01 -0.01 -0.04 0.89 0.62 2k2bA12 ALA 29 H -0.38 0.24 -0.46 -0.55 8.40 7.25 2k2bA12 ALA 29 HA -0.07 -0.04 0.30 -0.75 4.34 3.78 2k2bA12 ALA 29 HB3 0.11 0.05 0.06 -0.04 1.41 1.60 2k2bA12 TYR 30 H -0.21 0.37 -0.10 -0.55 8.29 7.80 2k2bA12 TYR 30 HA -0.30 0.01 0.32 -0.75 4.56 3.84 2k2bA12 TYR 30 HB2 -0.05 -0.00 0.06 -0.04 3.06 3.03 2k2bA12 TYR 30 HB3 0.04 -0.02 0.06 -0.04 2.98 3.02 2k2bA12 TYR 30 HD2 0.02 -0.16 -0.34 -0.04 7.15 6.63 2k2bA12 TYR 30 HE2 -0.02 0.13 -0.24 -0.04 6.85 6.68 2k2bA12 LEU 31 H -0.76 0.41 -0.35 -0.55 8.37 7.12 2k2bA12 LEU 31 HA -0.03 0.04 0.43 -0.75 4.35 4.04 2k2bA12 LEU 31 HB2 -0.40 0.20 0.10 -0.04 1.64 1.50 2k2bA12 LEU 31 HB3 -0.31 -0.10 0.11 -0.04 1.64 1.29 2k2bA12 LEU 31 HG -0.00 -0.02 -0.01 -0.04 1.64 1.57 2k2bA12 LEU 31 HD13 -0.10 -0.01 -0.07 -0.04 0.93 0.71 2k2bA12 LEU 31 HD23 -0.08 -0.02 -0.24 -0.04 0.89 0.51 2k2bA12 GLN 32 H -0.34 0.48 -0.02 -0.55 8.47 8.05 2k2bA12 GLN 32 HA -0.18 0.01 0.34 -0.75 4.36 3.77 2k2bA12 GLN 32 HB2 -0.25 0.21 0.13 -0.04 2.15 2.21 2k2bA12 GLN 32 HB3 -0.01 -0.13 0.02 -0.04 2.02 1.87 2k2bA12 GLN 32 HG2 -0.21 0.03 0.12 -0.04 2.40 2.30 2k2bA12 GLN 32 HG3 -0.12 -0.06 0.00 -0.04 2.39 2.17 2k2bA12 GLN 32 HE21 -0.02 -0.06 -0.01 -0.04 6.97 6.84 2k2bA12 GLN 32 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.63 2k2bA12 GLU 33 H -0.79 0.51 -0.41 -0.55 8.60 7.36 2k2bA12 GLU 33 HA -1.85 -0.11 0.36 -0.75 4.29 1.94 2k2bA12 GLU 33 HB2 -1.03 0.39 0.13 -0.04 2.09 1.54 2k2bA12 GLU 33 HB3 -0.66 0.05 0.18 -0.04 1.99 1.52 2k2bA12 GLU 33 HG2 -1.55 -0.05 -0.02 -0.04 2.34 0.68 2k2bA12 GLU 33 HG3 -1.65 0.06 -0.03 -0.04 2.34 0.68 2k2bA12 THR 34 H -0.49 0.60 0.02 -0.55 8.28 7.87 2k2bA12 THR 34 HA -0.14 -0.01 0.47 -0.75 4.39 3.96 2k2bA12 THR 34 HB -0.62 0.03 0.10 -0.04 4.32 3.79 2k2bA12 THR 34 HG23 -0.09 -0.01 0.02 -0.04 1.22 1.10 2k2bA12 THR 35 H -0.27 0.46 -0.17 -0.55 8.28 7.75 2k2bA12 THR 35 HA 0.12 0.10 0.66 -0.75 4.39 4.52 2k2bA12 THR 35 HB -0.05 -0.01 0.01 -0.04 4.32 4.22 2k2bA12 THR 35 HG23 0.03 -0.02 -0.10 -0.04 1.22 1.09 2k2bA12 LYS 36 H -0.10 0.35 -0.13 -0.55 8.42 7.99 2k2bA12 LYS 36 HA 0.04 0.14 0.77 -0.75 4.32 4.52 2k2bA12 LYS 36 HB2 0.02 0.11 0.07 -0.04 1.87 2.03 2k2bA12 LYS 36 HB3 0.04 -0.05 0.03 -0.04 1.79 1.77 2k2bA12 LYS 36 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 2k2bA12 LYS 36 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.35 2k2bA12 LYS 36 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2k2bA12 LYS 36 HD3 0.05 -0.05 0.01 -0.04 1.68 1.65 2k2bA12 LYS 36 HE2 0.02 -0.08 -0.02 -0.04 2.99 2.87 2k2bA12 LYS 36 HE3 0.04 0.01 -0.03 -0.04 2.99 2.96 2k2bA12 PHE 37 H -0.03 0.19 -0.11 -0.55 8.34 7.84 2k2bA12 PHE 37 HA -0.09 -0.06 0.42 -0.75 4.62 4.13 2k2bA12 PHE 37 HB2 -0.04 0.09 -0.28 -0.04 3.15 2.88 2k2bA12 PHE 37 HB3 0.01 0.18 0.07 -0.04 3.06 3.28 2k2bA12 PHE 37 HD2 -0.03 0.04 -0.00 -0.04 7.28 7.25 2k2bA12 PHE 37 HE2 -0.09 -0.05 -0.04 -0.04 7.38 7.15 2k2bA12 PHE 37 HZ -0.09 -0.07 -0.06 -0.04 7.32 7.07 2k2bA12 VAL 38 H -0.20 0.20 0.08 -0.55 8.24 7.77 2k2bA12 VAL 38 HA 0.06 -0.07 0.33 -0.75 4.13 3.69 2k2bA12 VAL 38 HB 0.07 -0.01 0.09 -0.04 2.12 2.24 2k2bA12 VAL 38 HG13 -0.03 0.02 0.00 -0.04 0.97 0.92 2k2bA12 VAL 38 HG23 -0.80 -0.00 -0.13 -0.04 0.95 -0.02 2k2bA12 THR 39 H 0.12 -0.10 -0.01 -0.55 8.28 7.74 2k2bA12 THR 39 HA -0.07 0.12 0.68 -0.75 4.39 4.38 2k2bA12 THR 39 HB 0.04 -0.06 -0.17 -0.04 4.32 4.10 2k2bA12 THR 39 HG23 0.02 -0.04 -0.09 -0.04 1.22 1.07 2k2bA12 GLU 40 H -0.05 0.04 0.09 -0.55 8.60 8.13 2k2bA12 GLU 40 HA -0.09 0.18 0.41 -0.75 4.29 4.03 2k2bA12 GLU 40 HB2 0.09 0.10 0.07 -0.04 2.09 2.31 2k2bA12 GLU 40 HB3 -0.18 -0.19 -0.05 -0.04 1.99 1.53 2k2bA12 GLU 40 HG2 0.00 0.10 -0.08 -0.04 2.34 2.32 2k2bA12 GLU 40 HG3 0.01 0.05 -0.01 -0.04 2.34 2.35 2k2bA12 ARG 41 H -0.09 0.27 0.19 -0.55 8.46 8.28 2k2bA12 ARG 41 HA -0.03 0.08 0.44 -0.75 4.34 4.08 2k2bA12 ARG 41 HB2 -0.02 0.03 0.02 -0.04 1.90 1.90 2k2bA12 ARG 41 HB3 0.01 0.07 0.05 -0.04 1.80 1.89 2k2bA12 ARG 41 HG2 -0.01 0.02 0.11 -0.04 1.67 1.75 2k2bA12 ARG 41 HG3 0.01 0.07 0.03 -0.04 1.67 1.74 2k2bA12 ARG 41 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 2k2bA12 ARG 41 HD3 0.05 -0.05 -0.17 -0.04 3.22 3.01 2k2bA12 GLU 42 H -0.13 0.05 -0.23 -0.55 8.60 7.75 2k2bA12 GLU 42 HA 0.02 0.11 0.35 -0.75 4.29 4.02 2k2bA12 GLU 42 HB2 -0.00 -0.08 0.00 -0.04 2.09 1.97 2k2bA12 GLU 42 HB3 0.03 0.08 -0.06 -0.04 1.99 1.99 2k2bA12 GLU 42 HG2 0.01 0.06 0.03 -0.04 2.34 2.39 2k2bA12 GLU 42 HG3 -0.02 -0.08 0.04 -0.04 2.34 2.24 2k2bA12 TYR 43 H -0.43 0.13 -0.30 -0.55 8.29 7.14 2k2bA12 TYR 43 HA 0.28 0.10 0.59 -0.75 4.56 4.78 2k2bA12 TYR 43 HB2 -0.05 0.08 -0.09 -0.04 3.06 2.96 2k2bA12 TYR 43 HB3 -0.18 0.07 -0.04 -0.04 2.98 2.79 2k2bA12 TYR 43 HD2 -0.34 -0.01 -0.17 -0.04 7.15 6.59 2k2bA12 TYR 43 HE2 -1.08 0.02 -0.06 -0.04 6.85 5.69 2k2bA12 TYR 44 H -0.86 0.27 -0.09 -0.55 8.29 7.06 2k2bA12 TYR 44 HA 0.09 0.03 0.22 -0.75 4.56 4.15 2k2bA12 TYR 44 HB2 -0.24 -0.04 0.04 -0.04 3.06 2.78 2k2bA12 TYR 44 HB3 -0.04 -0.03 -0.05 -0.04 2.98 2.83 2k2bA12 TYR 44 HD2 -0.06 -0.01 -0.24 -0.04 7.15 6.80 2k2bA12 TYR 44 HE2 -0.06 0.01 -0.16 -0.04 6.85 6.60 2k2bA12 GLU 45 H 0.02 0.40 -0.57 -0.55 8.60 7.90 2k2bA12 GLU 45 HA 0.10 0.05 0.41 -0.75 4.29 4.09 2k2bA12 GLU 45 HB2 0.04 -0.06 0.05 -0.04 2.09 2.08 2k2bA12 GLU 45 HB3 0.02 0.01 0.10 -0.04 1.99 2.09 2k2bA12 GLU 45 HG2 0.06 0.02 -0.19 -0.04 2.34 2.19 2k2bA12 GLU 45 HG3 0.06 -0.00 0.06 -0.04 2.34 2.42 2k2bA12 ASP 46 H -0.07 0.18 0.01 -0.55 8.40 7.96 2k2bA12 ASP 46 HA -0.08 0.24 0.71 -0.75 4.63 4.75 2k2bA12 ASP 46 HB2 -0.12 -0.03 0.03 -0.04 2.71 2.55 2k2bA12 ASP 46 HB3 -0.70 0.02 0.08 -0.04 2.70 2.06 2k2bA12 PHE 47 H -0.16 0.27 0.02 -0.55 8.34 7.92 2k2bA12 PHE 47 HA -0.42 0.19 0.85 -0.75 4.62 4.49 2k2bA12 PHE 47 HB2 -0.05 -0.05 0.09 -0.04 3.15 3.11 2k2bA12 PHE 47 HB3 -0.12 -0.12 0.15 -0.04 3.06 2.93 2k2bA12 PHE 47 HD2 -0.08 0.08 0.02 -0.04 7.28 7.26 2k2bA12 PHE 47 HE2 -0.09 -0.00 -0.06 -0.04 7.38 7.18 2k2bA12 PHE 47 HZ -0.69 0.01 -0.06 -0.04 7.32 6.54 2k2bA12 GLY 48 H -0.94 0.11 -0.42 -0.55 8.43 6.64 2k2bA12 GLY 48 HA2 0.10 -0.07 0.11 -0.51 4.01 3.64 2k2bA12 GLY 48 HA3 -0.05 0.19 0.19 -0.51 4.01 3.83 2k2bA12 TYR 49 H -1.11 0.08 0.13 -0.55 8.29 6.84 2k2bA12 TYR 49 HA -0.97 0.50 0.60 -0.75 4.56 3.94 2k2bA12 TYR 49 HB2 -0.08 0.01 -0.14 -0.04 3.06 2.81 2k2bA12 TYR 49 HB3 -0.20 -0.18 0.10 -0.04 2.98 2.65 2k2bA12 TYR 49 HD2 0.01 -0.16 -0.12 -0.04 7.15 6.85 2k2bA12 TYR 49 HE2 0.05 0.07 0.10 -0.04 6.85 7.03 2k2bA12 GLY 50 H -0.01 0.25 0.23 -0.55 8.43 8.36 2k2bA12 GLY 50 HA2 -0.03 0.00 0.40 -0.51 4.01 3.88 2k2bA12 GLY 50 HA3 -0.04 0.05 0.63 -0.51 4.01 4.14 2k2bA12 GLU 51 H -0.01 0.09 0.12 -0.55 8.60 8.25 2k2bA12 GLU 51 HA 0.05 0.30 0.96 -0.75 4.29 4.84 2k2bA12 GLU 51 HB2 0.02 -0.02 0.18 -0.04 2.09 2.23 2k2bA12 GLU 51 HB3 0.05 0.04 0.09 -0.04 1.99 2.13 2k2bA12 GLU 51 HG2 -0.04 0.10 0.01 -0.04 2.34 2.37 2k2bA12 GLU 51 HG3 -0.04 0.09 0.16 -0.04 2.34 2.51 2k2bA12 CYS 52 H -0.04 0.01 0.12 -0.55 8.50 8.04 2k2bA12 CYS 52 HA -0.08 0.13 0.17 -0.75 4.58 4.04 2k2bA12 CYS 52 HB2 -0.20 0.12 -0.25 -0.04 2.97 2.60 2k2bA12 CYS 52 HB3 -0.10 0.01 0.03 -0.04 2.97 2.86 2k2bA12 PHE 53 H 0.04 -0.16 -0.57 -0.55 8.34 7.10 2k2bA12 PHE 53 HA -0.33 0.08 0.51 -0.75 4.62 4.12 2k2bA12 PHE 53 HB2 -0.04 -0.08 -0.14 -0.04 3.15 2.84 2k2bA12 PHE 53 HB3 -0.10 -0.03 -0.11 -0.04 3.06 2.78 2k2bA12 PHE 53 HD2 -0.06 -0.03 -0.19 -0.04 7.28 6.97 2k2bA12 PHE 53 HE2 -0.44 0.03 -0.05 -0.04 7.38 6.89 2k2bA12 PHE 53 HZ -0.58 0.05 0.04 -0.04 7.32 6.79 2k2bA12 ASN 54 H 0.01 0.22 -0.46 -0.55 8.53 7.75 2k2bA12 ASN 54 HA -0.03 0.12 0.43 -0.75 4.76 4.54 2k2bA12 ASN 54 HB2 0.01 0.25 0.15 -0.04 2.88 3.26 2k2bA12 ASN 54 HB3 0.02 -0.20 0.23 -0.04 2.79 2.80 2k2bA12 ASN 54 HD21 0.05 0.23 0.18 -0.04 7.03 7.45 2k2bA12 ASN 54 HD22 0.06 0.33 0.20 -0.04 7.74 8.30 2k2bA12 SER 55 H -0.00 0.06 0.15 -0.55 8.46 8.13 2k2bA12 SER 55 HA -0.00 0.15 0.47 -0.75 4.49 4.36 2k2bA12 SER 55 HB2 0.01 -0.00 0.14 -0.04 3.95 4.05 2k2bA12 SER 55 HB3 0.02 -0.04 0.08 -0.04 3.93 3.95 2k2bA12 THR 56 H 0.00 0.10 -0.06 -0.55 8.28 7.76 2k2bA12 THR 56 HA -0.00 0.14 0.57 -0.75 4.39 4.35 2k2bA12 THR 56 HB 0.00 0.06 -0.11 -0.04 4.32 4.23 2k2bA12 THR 56 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 2k2bA12 GLU 57 H -0.02 0.10 0.06 -0.55 8.60 8.20 2k2bA12 GLU 57 HA -0.02 0.03 0.35 -0.75 4.29 3.90 2k2bA12 GLU 57 HB2 -0.04 0.03 0.04 -0.04 2.09 2.08 2k2bA12 GLU 57 HB3 -0.04 0.03 0.03 -0.04 1.99 1.96 2k2bA12 GLU 57 HG2 -0.03 -0.03 0.05 -0.04 2.34 2.29 2k2bA12 GLU 57 HG3 -0.03 -0.01 -0.24 -0.04 2.34 2.02 2k2bA12 SER 58 H -0.02 0.08 0.15 -0.55 8.46 8.13 2k2bA12 SER 58 HA -0.02 0.15 0.87 -0.75 4.49 4.74 2k2bA12 SER 58 HB2 -0.09 -0.06 0.02 -0.04 3.95 3.77 2k2bA12 SER 58 HB3 0.07 0.07 0.01 -0.04 3.93 4.04 2k2bA12 GLU 59 H -0.05 0.15 0.14 -0.55 8.60 8.29 2k2bA12 GLU 59 HA -0.04 0.12 0.44 -0.75 4.29 4.05 2k2bA12 GLU 59 HB2 -0.05 -0.02 0.01 -0.04 2.09 2.00 2k2bA12 GLU 59 HB3 -0.03 0.02 0.07 -0.04 1.99 2.01 2k2bA12 GLU 59 HG2 -0.02 0.01 0.02 -0.04 2.34 2.30 2k2bA12 GLU 59 HG3 -0.03 0.03 -0.02 -0.04 2.34 2.28 2k2bA12 VAL 60 H -0.15 -0.06 -0.18 -0.55 8.24 7.30 2k2bA12 VAL 60 HA -0.12 0.08 0.45 -0.75 4.13 3.79 2k2bA12 VAL 60 HB -0.25 -0.03 0.05 -0.04 2.12 1.84 2k2bA12 VAL 60 HG13 -0.87 -0.00 -0.18 -0.04 0.97 -0.12 2k2bA12 VAL 60 HG23 -0.25 0.04 0.01 -0.04 0.95 0.71 2k2bA12 GLN 61 H -0.09 0.08 0.09 -0.55 8.47 8.00 2k2bA12 GLN 61 HA -0.01 0.01 0.26 -0.75 4.36 3.87 2k2bA12 GLN 61 HB2 0.01 -0.03 0.17 -0.04 2.15 2.25 2k2bA12 GLN 61 HB3 0.06 0.10 0.01 -0.04 2.02 2.16 2k2bA12 GLN 61 HG2 0.04 0.02 0.04 -0.04 2.40 2.45 2k2bA12 GLN 61 HG3 0.01 -0.07 0.10 -0.04 2.39 2.39 2k2bA12 GLN 61 HE21 0.05 -0.07 0.05 -0.04 6.97 6.97 2k2bA12 GLN 61 HE22 0.12 -0.01 0.04 -0.04 7.69 7.81 2k2bA12 CYS 62 H -0.03 0.20 0.07 -0.55 8.50 8.19 2k2bA12 CYS 62 HA 0.08 0.22 0.49 -0.75 4.58 4.62 2k2bA12 CYS 62 HB2 0.10 0.11 -0.00 -0.04 2.97 3.13 2k2bA12 CYS 62 HB3 -0.02 -0.02 0.26 -0.04 2.97 3.14 2k2bA12 GLU 63 H -0.15 0.08 0.21 -0.55 8.60 8.19 2k2bA12 GLU 63 HA -0.91 0.17 1.00 -0.75 4.29 3.79 2k2bA12 GLU 63 HB2 -0.42 -0.02 0.16 -0.04 2.09 1.76 2k2bA12 GLU 63 HB3 -0.26 -0.01 0.14 -0.04 1.99 1.82 2k2bA12 GLU 63 HG2 -1.07 0.01 0.16 -0.04 2.34 1.41 2k2bA12 GLU 63 HG3 -0.30 0.26 0.10 -0.04 2.34 2.36 2k2bA12 LEU 64 H -0.13 0.06 0.15 -0.55 8.37 7.90 2k2bA12 LEU 64 HA -0.04 0.30 0.82 -0.75 4.35 4.67 2k2bA12 LEU 64 HB2 0.03 0.05 -0.28 -0.04 1.64 1.40 2k2bA12 LEU 64 HB3 0.09 -0.09 -0.03 -0.04 1.64 1.56 2k2bA12 LEU 64 HG 0.02 -0.02 0.13 -0.04 1.64 1.73 2k2bA12 LEU 64 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 2k2bA12 LEU 64 HD23 0.03 0.01 -0.00 -0.04 0.89 0.88 2k2bA12 ILE 65 H -0.04 0.09 0.04 -0.55 8.25 7.79 2k2bA12 ILE 65 HA 0.07 0.01 0.28 -0.75 4.18 3.79 2k2bA12 ILE 65 HB 0.01 0.00 0.21 -0.04 1.89 2.08 2k2bA12 ILE 65 HG12 -0.02 -0.03 -0.59 -0.04 1.49 0.81 2k2bA12 ILE 65 HG13 0.00 0.08 -0.00 -0.04 1.21 1.25 2k2bA12 ILE 65 HG23 -0.04 0.01 -0.03 -0.04 0.93 0.83 2k2bA12 ILE 65 HD13 -0.02 -0.00 -0.03 -0.04 0.88 0.78 2k2bA12 THR 66 H 0.11 -0.08 -0.82 -0.55 8.28 6.94 2k2bA12 THR 66 HA 0.04 0.22 0.84 -0.75 4.39 4.73 2k2bA12 THR 66 HB 0.04 -0.05 0.11 -0.04 4.32 4.38 2k2bA12 THR 66 HG23 0.00 -0.01 0.11 -0.04 1.22 1.28 2k2bA12 GLY 67 H 0.13 0.21 -0.13 -0.55 8.43 8.10 2k2bA12 GLY 67 HA2 0.03 0.17 0.47 -0.51 4.01 4.18 2k2bA12 GLY 67 HA3 0.07 0.04 0.33 -0.51 4.01 3.94 2k2bA12 GLU 68 H -0.08 0.21 0.12 -0.55 8.60 8.30 2k2bA12 GLU 68 HA 0.02 -0.02 0.33 -0.75 4.29 3.87 2k2bA12 GLU 68 HB2 -0.05 0.02 0.07 -0.04 2.09 2.09 2k2bA12 GLU 68 HB3 -0.15 0.06 -0.02 -0.04 1.99 1.84 2k2bA12 GLU 68 HG2 -0.00 0.03 -0.04 -0.04 2.34 2.29 2k2bA12 GLU 68 HG3 -0.01 -0.07 -0.16 -0.04 2.34 2.06 2k2bA12 PHE 69 H -0.10 -0.05 -0.52 -0.55 8.34 7.12 2k2bA12 PHE 69 HA 0.20 0.09 0.37 -0.75 4.62 4.53 2k2bA12 PHE 69 HB2 0.07 -0.15 0.00 -0.04 3.15 3.03 2k2bA12 PHE 69 HB3 0.07 0.14 0.05 -0.04 3.06 3.28 2k2bA12 PHE 69 HD2 0.03 -0.08 0.02 -0.04 7.28 7.21 2k2bA12 PHE 69 HE2 0.02 0.04 0.02 -0.04 7.38 7.41 2k2bA12 PHE 69 HZ 0.04 0.56 0.08 -0.04 7.32 7.96 2k2bA12 ASP 70 H 0.19 0.26 -0.28 -0.55 8.40 8.03 2k2bA12 ASP 70 HA 0.16 0.25 0.82 -0.75 4.63 5.11 2k2bA12 ASP 70 HB2 0.12 0.00 0.04 -0.04 2.71 2.83 2k2bA12 ASP 70 HB3 0.10 0.02 0.10 -0.04 2.70 2.88 2k2bA12 PRO 71 HA 0.12 0.31 0.37 -0.51 4.44 4.73 2k2bA12 PRO 71 HB2 0.04 -0.02 -0.08 -0.04 2.28 2.19 2k2bA12 PRO 71 HB3 0.07 0.06 0.06 -0.04 2.02 2.17 2k2bA12 PRO 71 HG2 0.05 0.01 0.04 -0.04 2.03 2.08 2k2bA12 PRO 71 HG3 0.09 0.06 0.03 -0.04 2.03 2.17 2k2bA12 PRO 71 HD2 0.10 0.06 0.19 -0.04 3.68 3.98 2k2bA12 PRO 71 HD3 0.13 0.21 0.16 -0.04 3.65 4.10 2k2bA12 LYS 72 H 0.07 -0.08 -0.99 -0.55 8.42 6.87 2k2bA12 LYS 72 HA 0.04 0.02 0.35 -0.75 4.32 3.98 2k2bA12 LYS 72 HB2 0.06 -0.04 0.00 -0.04 1.87 1.85 2k2bA12 LYS 72 HB3 0.05 -0.04 -0.09 -0.04 1.79 1.66 2k2bA12 LYS 72 HG2 0.03 -0.00 -0.01 -0.04 1.46 1.44 2k2bA12 LYS 72 HG3 0.03 -0.03 -0.08 -0.04 1.46 1.35 2k2bA12 LYS 72 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.53 2k2bA12 LYS 72 HD3 0.02 0.02 -0.34 -0.04 1.68 1.35 2k2bA12 LYS 72 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 2k2bA12 LYS 72 HE3 0.03 0.06 0.09 -0.04 2.99 3.13 2k2bA12 LEU 73 H 0.05 0.21 -0.09 -0.55 8.37 8.00 2k2bA12 LEU 73 HA 0.03 0.21 0.81 -0.75 4.35 4.65 2k2bA12 LEU 73 HB2 0.01 -0.08 0.01 -0.04 1.64 1.54 2k2bA12 LEU 73 HB3 0.01 0.01 0.01 -0.04 1.64 1.63 2k2bA12 LEU 73 HG 0.01 0.11 -0.18 -0.04 1.64 1.54 2k2bA12 LEU 73 HD13 0.01 -0.07 -0.31 -0.04 0.93 0.52 2k2bA12 LEU 73 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2k2bA12 LEU 74 H 0.06 0.15 0.05 -0.55 8.37 8.08 2k2bA12 LEU 74 HA 0.00 0.00 0.36 -0.75 4.35 3.96 2k2bA12 LEU 74 HB2 0.08 0.33 0.07 -0.04 1.64 2.08 2k2bA12 LEU 74 HB3 0.12 -0.12 -0.18 -0.04 1.64 1.41 2k2bA12 LEU 74 HG 0.08 0.25 -0.20 -0.04 1.64 1.72 2k2bA12 LEU 74 HD13 -0.20 -0.04 -0.00 -0.04 0.93 0.66 2k2bA12 LEU 74 HD23 0.25 -0.03 -0.07 -0.04 0.89 0.99 2k2bA12 PRO 75 HA 0.03 0.11 0.51 -0.51 4.44 4.58 2k2bA12 PRO 75 HB2 -0.02 -0.07 -0.06 -0.04 2.28 2.09 2k2bA12 PRO 75 HB3 -0.07 0.02 0.08 -0.04 2.02 2.01 2k2bA12 PRO 75 HG2 0.00 -0.04 0.08 -0.04 2.03 2.04 2k2bA12 PRO 75 HG3 0.01 0.12 0.10 -0.04 2.03 2.21 2k2bA12 PRO 75 HD2 -0.04 0.01 0.21 -0.04 3.68 3.81 2k2bA12 PRO 75 HD3 -0.00 0.30 0.30 -0.04 3.65 4.20 2k2bA12 TYR 76 H -0.44 0.17 0.08 -0.55 8.29 7.54 2k2bA12 TYR 76 HA 0.06 0.17 0.91 -0.75 4.56 4.95 2k2bA12 TYR 76 HB2 0.05 -0.03 0.01 -0.04 3.06 3.05 2k2bA12 TYR 76 HB3 0.05 0.10 -0.07 -0.04 2.98 3.03 2k2bA12 TYR 76 HD2 0.04 0.06 0.06 -0.04 7.15 7.26 2k2bA12 TYR 76 HE2 0.03 0.03 0.03 -0.04 6.85 6.89 2k2bA12 ASP 77 H 0.09 0.21 0.10 -0.55 8.40 8.25 2k2bA12 ASP 77 HA 0.05 0.25 0.85 -0.75 4.63 5.03 2k2bA12 ASP 77 HB2 0.08 -0.06 0.04 -0.04 2.71 2.73 2k2bA12 ASP 77 HB3 0.06 -0.03 0.06 -0.04 2.70 2.74 2k2bA12 LYS 78 H 0.05 0.20 0.11 -0.55 8.42 8.23 2k2bA12 LYS 78 HA 0.04 0.12 0.20 -0.75 4.32 3.93 2k2bA12 LYS 78 HB2 0.01 -0.12 0.23 -0.04 1.87 1.95 2k2bA12 LYS 78 HB3 -0.04 0.09 0.08 -0.04 1.79 1.89 2k2bA12 LYS 78 HG2 0.01 0.06 0.07 -0.04 1.46 1.56 2k2bA12 LYS 78 HG3 0.03 -0.02 0.15 -0.04 1.46 1.57 2k2bA12 LYS 78 HD2 -0.02 0.03 0.04 -0.04 1.69 1.70 2k2bA12 LYS 78 HD3 -0.00 0.04 0.05 -0.04 1.68 1.73 2k2bA12 LYS 78 HE2 0.01 -0.00 0.07 -0.04 2.99 3.03 2k2bA12 LYS 78 HE3 0.00 -0.06 0.07 -0.04 2.99 2.96 2k2bA12 ARG 79 H 0.02 0.12 0.10 -0.55 8.46 8.14 2k2bA12 ARG 79 HA -0.10 0.13 0.50 -0.75 4.34 4.11 2k2bA12 ARG 79 HB2 0.07 0.01 0.10 -0.04 1.90 2.04 2k2bA12 ARG 79 HB3 0.06 0.08 0.06 -0.04 1.80 1.96 2k2bA12 ARG 79 HG2 -0.15 0.03 -0.00 -0.04 1.67 1.51 2k2bA12 ARG 79 HG3 -0.04 -0.06 0.05 -0.04 1.67 1.57 2k2bA12 ARG 79 HD2 0.05 0.02 0.03 -0.04 3.22 3.27 2k2bA12 ARG 79 HD3 0.09 0.03 0.01 -0.04 3.22 3.31 2k2bA12 LEU 80 H 0.09 -0.02 -0.21 -0.55 8.37 7.68 2k2bA12 LEU 80 HA 0.06 0.16 0.43 -0.75 4.35 4.25 2k2bA12 LEU 80 HB2 0.11 -0.12 0.04 -0.04 1.64 1.63 2k2bA12 LEU 80 HB3 0.11 0.08 -0.03 -0.04 1.64 1.76 2k2bA12 LEU 80 HG 0.19 0.13 0.01 -0.04 1.64 1.92 2k2bA12 LEU 80 HD13 0.12 -0.04 -0.00 -0.04 0.93 0.96 2k2bA12 LEU 80 HD23 0.30 0.01 -0.02 -0.04 0.89 1.14 2k2bA12 ALA 81 H 0.11 0.41 -0.01 -0.55 8.40 8.36 2k2bA12 ALA 81 HA 0.13 0.07 0.43 -0.75 4.34 4.22 2k2bA12 ALA 81 HB3 0.15 -0.01 0.16 -0.04 1.41 1.67 2k2bA12 TRP 82 H 0.22 0.43 -0.17 -0.55 7.97 7.89 2k2bA12 TRP 82 HA -0.06 0.02 0.40 -0.75 4.62 4.22 2k2bA12 TRP 82 HB2 -0.13 0.10 0.16 -0.04 3.23 3.33 2k2bA12 TRP 82 HB3 -0.31 -0.02 0.22 -0.04 3.23 3.08 2k2bA12 TRP 82 HD1 -0.58 0.01 -0.12 -0.04 7.22 6.49 2k2bA12 TRP 82 HE1 -0.11 -0.04 -0.06 -0.04 10.20 9.94 2k2bA12 TRP 82 HE3 -0.10 0.01 0.01 -0.04 7.59 7.48 2k2bA12 TRP 82 HZ2 -0.05 0.01 -0.02 -0.04 7.44 7.33 2k2bA12 TRP 82 HZ3 -0.11 0.01 -0.01 -0.04 7.13 6.98 2k2bA12 TRP 82 HH2 -0.07 0.02 -0.01 -0.04 7.19 7.08 2k2bA12 HIS 83 H 0.05 0.57 -0.16 -0.55 8.41 8.32 2k2bA12 HIS 83 HA -0.17 -0.02 0.33 -0.75 4.63 4.01 2k2bA12 HIS 83 HB2 0.07 0.16 0.19 -0.04 3.26 3.64 2k2bA12 HIS 83 HB3 0.16 -0.13 -0.02 -0.04 3.20 3.17 2k2bA12 HIS 83 HD2 -0.16 -0.06 -0.04 -0.04 6.97 6.66 2k2bA12 HIS 83 HE1 0.06 -0.05 -0.02 -0.04 7.75 7.70 2k2bA12 PHE 84 H 0.24 0.50 -0.08 -0.55 8.34 8.45 2k2bA12 PHE 84 HA 0.04 -0.03 0.37 -0.75 4.62 4.25 2k2bA12 PHE 84 HB2 -0.06 0.05 0.13 -0.04 3.15 3.23 2k2bA12 PHE 84 HB3 0.03 0.04 0.14 -0.04 3.06 3.23 2k2bA12 PHE 84 HD2 -0.03 0.01 -0.10 -0.04 7.28 7.12 2k2bA12 PHE 84 HE2 -0.05 -0.01 -0.09 -0.04 7.38 7.19 2k2bA12 PHE 84 HZ -0.05 0.02 -0.07 -0.04 7.32 7.19 2k2bA12 LYS 85 H 0.20 0.59 0.01 -0.55 8.42 8.66 2k2bA12 LYS 85 HA 0.17 0.08 0.43 -0.75 4.32 4.25 2k2bA12 LYS 85 HB2 0.13 0.00 0.13 -0.04 1.87 2.09 2k2bA12 LYS 85 HB3 -0.08 0.05 0.15 -0.04 1.79 1.86 2k2bA12 LYS 85 HG2 -0.06 -0.05 -0.21 -0.04 1.46 1.10 2k2bA12 LYS 85 HG3 0.15 0.12 0.06 -0.04 1.46 1.74 2k2bA12 LYS 85 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 2k2bA12 LYS 85 HD3 0.07 -0.00 -0.01 -0.04 1.68 1.69 2k2bA12 LYS 85 HE2 -0.07 0.05 -0.07 -0.04 2.99 2.85 2k2bA12 LYS 85 HE3 -0.37 -0.02 -0.05 -0.04 2.99 2.52 2k2bA12 GLU 86 H -0.31 0.69 -0.07 -0.55 8.60 8.36 2k2bA12 GLU 86 HA -0.26 -0.03 0.39 -0.75 4.29 3.63 2k2bA12 GLU 86 HB2 -1.16 0.03 0.14 -0.04 2.09 1.05 2k2bA12 GLU 86 HB3 -0.50 0.06 0.15 -0.04 1.99 1.67 2k2bA12 GLU 86 HG2 -0.40 -0.08 -0.00 -0.04 2.34 1.82 2k2bA12 GLU 86 HG3 -0.30 0.00 -0.13 -0.04 2.34 1.88 2k2bA12 PHE 87 H -0.02 0.59 -0.22 -0.55 8.34 8.13 2k2bA12 PHE 87 HA -0.54 -0.09 0.51 -0.75 4.62 3.75 2k2bA12 PHE 87 HB2 -0.00 0.10 0.20 -0.04 3.15 3.41 2k2bA12 PHE 87 HB3 -0.24 0.20 0.19 -0.04 3.06 3.16 2k2bA12 PHE 87 HD2 0.02 0.03 -0.02 -0.04 7.28 7.26 2k2bA12 PHE 87 HE2 0.01 -0.03 -0.14 -0.04 7.38 7.19 2k2bA12 PHE 87 HZ -0.08 -0.02 -0.28 -0.04 7.32 6.90 2k2bA12 CYS 88 H 0.02 0.52 -0.17 -0.55 8.50 8.31 2k2bA12 CYS 88 HA -0.11 0.04 0.82 -0.75 4.58 4.59 2k2bA12 CYS 88 HB2 0.19 0.13 0.14 -0.04 2.97 3.39 2k2bA12 CYS 88 HB3 -0.28 -0.15 0.21 -0.04 2.97 2.70 2k2bA12 TYR 89 H 0.10 0.36 -0.34 -0.55 8.29 7.86 2k2bA12 TYR 89 HA -0.01 0.07 0.47 -0.75 4.56 4.34 2k2bA12 TYR 89 HB2 -0.10 0.11 -0.13 -0.04 3.06 2.90 2k2bA12 TYR 89 HB3 -0.01 -0.00 0.09 -0.04 2.98 3.01 2k2bA12 TYR 89 HD2 -0.02 0.02 -0.03 -0.04 7.15 7.08 2k2bA12 TYR 89 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.78 2k2bA12 LYS 90 H 0.14 0.12 -0.48 -0.55 8.42 7.65 2k2bA12 LYS 90 HA -0.03 -0.08 0.17 -0.75 4.32 3.63 2k2bA12 LYS 90 HB2 -0.18 0.19 -0.38 -0.04 1.87 1.46 2k2bA12 LYS 90 HB3 -0.13 -0.02 0.19 -0.04 1.79 1.78 2k2bA12 LYS 90 HG2 -0.10 -0.11 0.02 -0.04 1.46 1.23 2k2bA12 LYS 90 HG3 -0.12 0.04 -0.10 -0.04 1.46 1.24 2k2bA12 LYS 90 HD2 -0.13 0.01 -0.11 -0.04 1.69 1.43 2k2bA12 LYS 90 HD3 -0.11 0.01 -0.03 -0.04 1.68 1.52 2k2bA12 LYS 90 HE2 -0.09 -0.03 0.01 -0.04 2.99 2.83 2k2bA12 LYS 90 HE3 -0.15 -0.11 -0.01 -0.04 2.99 2.68 2k2bA12 THR 91 H 0.24 0.08 -0.37 -0.55 8.28 7.69 2k2bA12 THR 91 HA -0.05 0.07 0.58 -0.75 4.39 4.23 2k2bA12 THR 91 HB 0.23 0.01 0.07 -0.04 4.32 4.59 2k2bA12 THR 91 HG23 0.04 0.00 -0.20 -0.04 1.22 1.03 2k2bA12 SER 92 H -0.11 0.15 0.12 -0.55 8.46 8.08 2k2bA12 SER 92 HA -0.24 0.22 0.27 -0.75 4.49 3.98 2k2bA12 SER 92 HB2 0.01 -0.10 0.16 -0.04 3.95 3.98 2k2bA12 SER 92 HB3 0.10 0.12 -0.01 -0.04 3.93 4.10 2k2bA12 ALA 93 H -0.48 0.21 0.19 -0.55 8.40 7.77 2k2bA12 ALA 93 HA -0.18 -0.08 0.26 -0.75 4.34 3.59 2k2bA12 ALA 93 HB3 -0.42 0.02 0.10 -0.04 1.41 1.06 2k2bA12 HIS 94 H -0.04 -0.11 0.12 -0.55 8.41 7.83 2k2bA12 HIS 94 HA -0.13 0.23 0.68 -0.75 4.63 4.66 2k2bA12 HIS 94 HB2 -0.07 -0.04 0.01 -0.04 3.26 3.11 2k2bA12 HIS 94 HB3 -0.06 -0.05 -0.03 -0.04 3.20 3.02 2k2bA12 HIS 94 HD2 -0.13 0.16 -0.44 -0.04 6.97 6.52 2k2bA12 HIS 94 HE1 -0.07 -0.05 -0.01 -0.04 7.75 7.57 2k2bA12 GLY 95 H 0.04 -0.00 0.12 -0.55 8.43 8.04 2k2bA12 GLY 95 HA2 0.02 0.15 0.79 -0.51 4.01 4.46 2k2bA12 GLY 95 HA3 0.03 -0.01 0.33 -0.51 4.01 3.85 2k2bA12 ILE 96 H 0.02 0.03 -0.02 -0.55 8.25 7.73 2k2bA12 ILE 96 HA 0.03 0.39 0.60 -0.75 4.18 4.44 2k2bA12 ILE 96 HB 0.06 0.11 -0.00 -0.04 1.89 2.02 2k2bA12 ILE 96 HG12 0.07 -0.05 -0.06 -0.04 1.49 1.41 2k2bA12 ILE 96 HG13 0.06 0.11 -0.03 -0.04 1.21 1.30 2k2bA12 ILE 96 HG23 0.04 0.01 -0.10 -0.04 0.93 0.84 2k2bA12 ILE 96 HD13 0.04 -0.06 -0.01 -0.04 0.88 0.81 2k2bA12 PRO 97 HA -0.02 -0.01 0.31 -0.51 4.44 4.21 2k2bA12 PRO 97 HB2 0.18 -0.03 0.08 -0.04 2.28 2.47 2k2bA12 PRO 97 HB3 0.35 0.05 0.05 -0.04 2.02 2.42 2k2bA12 PRO 97 HG2 0.05 0.13 -0.11 -0.04 2.03 2.05 2k2bA12 PRO 97 HG3 -0.16 0.05 -0.12 -0.04 2.03 1.75 2k2bA12 PRO 97 HD2 0.04 0.17 -0.33 -0.04 3.68 3.52 2k2bA12 PRO 97 HD3 -0.02 0.12 -0.49 -0.04 3.65 3.22 2k2bA12 MET 98 H 0.12 0.10 -0.29 -0.55 8.47 7.85 2k2bA12 MET 98 HA 0.16 0.17 0.81 -0.75 4.52 4.90 2k2bA12 MET 98 HB2 0.14 0.41 -0.26 -0.04 2.15 2.39 2k2bA12 MET 98 HB3 0.09 -0.05 -0.22 -0.04 2.03 1.81 2k2bA12 MET 98 HG2 0.04 -0.28 -0.31 -0.04 2.63 2.03 2k2bA12 MET 98 HG3 -0.01 0.02 -0.05 -0.04 2.56 2.48 2k2bA12 MET 98 HE3 0.05 -0.07 -0.19 -0.04 2.10 1.85 2k2bA12 ILE 99 H 0.08 0.13 0.03 -0.55 8.25 7.95 2k2bA12 ILE 99 HA 0.11 0.12 0.25 -0.75 4.18 3.90 2k2bA12 ILE 99 HB 0.19 -0.09 0.05 -0.04 1.89 1.99 2k2bA12 ILE 99 HG12 0.08 -0.01 0.07 -0.04 1.49 1.59 2k2bA12 ILE 99 HG13 0.23 -0.01 0.01 -0.04 1.21 1.40 2k2bA12 ILE 99 HG23 0.23 0.01 -0.09 -0.04 0.93 1.03 2k2bA12 ILE 99 HD13 0.15 0.02 -0.04 -0.04 0.88 0.97 2k2bA12 GLY 100 H 0.07 -0.04 -0.29 -0.55 8.43 7.62 2k2bA12 GLY 100 HA2 0.05 0.07 0.32 -0.51 4.01 3.94 2k2bA12 GLY 100 HA3 0.05 -0.08 0.26 -0.51 4.01 3.72 2k2bA12 GLU 101 H 0.04 0.05 -0.10 -0.55 8.60 8.05 2k2bA12 GLU 101 HA 0.04 0.26 0.77 -0.75 4.29 4.60 2k2bA12 GLU 101 HB2 0.03 0.04 -0.09 -0.04 2.09 2.03 2k2bA12 GLU 101 HB3 0.03 -0.07 0.12 -0.04 1.99 2.02 2k2bA12 GLU 101 HG2 0.03 -0.01 -0.17 -0.04 2.34 2.16 2k2bA12 GLU 101 HG3 0.03 0.05 -0.05 -0.04 2.34 2.33 2k2bA12 ALA 102 H 0.05 0.35 -0.08 -0.55 8.40 8.17 2k2bA12 ALA 102 HA 0.06 0.17 0.72 -0.75 4.34 4.53 2k2bA12 ALA 102 HB3 0.08 -0.03 0.01 -0.04 1.41 1.44 2k2bA12 PRO 103 HA 0.04 0.04 0.53 -0.51 4.44 4.54 2k2bA12 PRO 103 HB2 0.05 0.18 0.04 -0.04 2.28 2.50 2k2bA12 PRO 103 HB3 0.03 -0.02 0.13 -0.04 2.02 2.12 2k2bA12 PRO 103 HG2 0.05 0.05 0.08 -0.04 2.03 2.16 2k2bA12 PRO 103 HG3 0.04 0.00 0.03 -0.04 2.03 2.06 2k2bA12 PRO 103 HD2 0.06 0.13 0.16 -0.04 3.68 3.99 2k2bA12 PRO 103 HD3 0.05 0.14 0.08 -0.04 3.65 3.87 2k2bA12 LEU 104 H 0.03 0.09 0.21 -0.55 8.37 8.15 2k2bA12 LEU 104 HA 0.01 0.14 0.26 -0.75 4.35 4.00 2k2bA12 LEU 104 HB2 0.02 0.05 0.15 -0.04 1.64 1.81 2k2bA12 LEU 104 HB3 0.02 0.18 0.28 -0.04 1.64 2.07 2k2bA12 LEU 104 HG 0.02 -0.13 0.17 -0.04 1.64 1.67 2k2bA12 LEU 104 HD13 0.02 0.00 -0.12 -0.04 0.93 0.79 2k2bA12 LEU 104 HD23 0.02 -0.01 0.08 -0.04 0.89 0.93 2k2bA12 GLU 105 H 0.04 -0.05 -0.42 -0.55 8.60 7.62 2k2bA12 GLU 105 HA 0.02 0.16 0.82 -0.75 4.29 4.53 2k2bA12 GLU 105 HB2 0.02 0.01 -0.03 -0.04 2.09 2.05 2k2bA12 GLU 105 HB3 0.02 -0.00 0.01 -0.04 1.99 1.97 2k2bA12 GLU 105 HG2 0.03 -0.08 0.06 -0.04 2.34 2.31 2k2bA12 GLU 105 HG3 0.04 0.01 0.09 -0.04 2.34 2.44 2k2bA12 HIS 106 H -0.03 0.25 0.14 -0.55 8.41 8.22 2k2bA12 HIS 106 HA 0.05 0.14 0.90 -0.75 4.63 4.96 2k2bA12 HIS 106 HB2 0.05 -0.09 0.10 -0.04 3.26 3.28 2k2bA12 HIS 106 HB3 0.04 0.13 -0.10 -0.04 3.20 3.23 2k2bA12 HIS 106 HD2 -0.17 0.11 0.02 -0.04 6.97 6.89 2k2bA12 HIS 106 HE1 -0.04 -0.08 -0.03 -0.04 7.75 7.56 2k2bA12 HIS 107 H 0.19 0.10 0.13 -0.55 8.41 8.29 2k2bA12 HIS 107 HA -0.00 0.13 0.41 -0.75 4.63 4.41 2k2bA12 HIS 107 HB2 0.05 0.02 -0.01 -0.04 3.26 3.28 2k2bA12 HIS 107 HB3 0.08 -0.03 0.00 -0.04 3.20 3.21 2k2bA12 HIS 107 HD2 0.08 -0.06 -0.32 -0.04 6.97 6.62 2k2bA12 HIS 107 HE1 0.03 -0.01 0.01 -0.04 7.75 7.73 2k2bA12 HIS 108 H -0.55 0.14 0.12 -0.55 8.41 7.57 2k2bA12 HIS 108 HA -0.08 0.10 0.74 -0.75 4.63 4.64 2k2bA12 HIS 108 HB2 -0.34 -0.04 0.19 -0.04 3.26 3.04 2k2bA12 HIS 108 HB3 -0.09 0.09 0.03 -0.04 3.20 3.18 2k2bA12 HIS 108 HD2 -0.18 -0.02 0.06 -0.04 6.97 6.79 2k2bA12 HIS 108 HE1 -0.01 -0.01 0.03 -0.04 7.75 7.71 2k2bA12 HIS 109 H 0.12 0.31 0.17 -0.55 8.41 8.47 2k2bA12 HIS 109 HA 0.21 0.16 0.72 -0.75 4.63 4.96 2k2bA12 HIS 109 HB2 0.13 0.06 0.01 -0.04 3.26 3.41 2k2bA12 HIS 109 HB3 0.39 -0.02 -0.02 -0.04 3.20 3.51 2k2bA12 HIS 109 HD2 0.23 0.01 -0.03 -0.04 6.97 7.14 2k2bA12 HIS 109 HE1 0.11 -0.02 0.01 -0.04 7.75 7.81 2k2bA12 HIS 110 H 0.27 0.07 0.05 -0.55 8.41 8.26 2k2bA12 HIS 110 HA -0.02 0.07 0.80 -0.75 4.63 4.73 2k2bA12 HIS 110 HB2 0.14 -0.05 0.10 -0.04 3.26 3.41 2k2bA12 HIS 110 HB3 0.08 0.04 0.18 -0.04 3.20 3.46 2k2bA12 HIS 110 HD2 0.04 0.08 -0.20 -0.04 6.97 6.85 2k2bA12 HIS 110 HE1 -0.03 0.01 0.02 -0.04 7.75 7.71 2k2bA12 HIS 111 H -0.79 0.13 0.03 -0.55 8.41 7.23 2k2bA12 HIS 111 HA 0.03 0.25 0.66 -0.75 4.63 4.82 2k2bA12 HIS 111 HB2 -0.03 0.01 0.03 -0.04 3.26 3.23 2k2bA12 HIS 111 HB3 -0.01 0.07 -0.13 -0.04 3.20 3.08 2k2bA12 HIS 111 HD2 -0.04 0.10 -0.06 -0.04 6.97 6.93 2k2bA12 HIS 111 HE1 -0.04 -0.01 0.03 -0.04 7.75 7.68