============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 9 0.900 10.586 2.634 4.581 -99.200 -91.000 PHE 18 1.000 5.326 -7.203 3.675 -99.200 -91.000 TYR 35 0.840 -2.132 9.503 2.340 -99.200 -91.000 TYR 39 0.840 -5.581 -4.672 -2.000 -99.200 -91.000 TRP 48 1.040 -5.036 -2.311 -10.686 -99.200 -91.000 TRP6 48 1.020 -3.054 -2.015 -9.380 -99.200 -91.000 HIS 59 0.900 -1.536 1.575 10.395 -99.200 -91.000 HIS 64 0.900 -7.327 -13.730 0.288 -99.200 -91.000 TRP 67 1.040 1.950 -17.081 3.247 -99.200 -91.000 TRP6 67 1.020 3.281 -15.659 4.647 -99.200 -91.000 TYR 71 0.840 -2.084 -10.210 -3.649 -99.200 -91.000 TYR 83 0.840 -7.789 12.199 -7.340 -99.200 -91.000 TYR 89 0.840 6.522 -1.534 -1.722 -99.200 -91.000 PHE 91 1.000 4.914 -6.073 -0.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kbgA16 ARG 1 H -0.00 0.00 0.08 -0.55 8.46 7.98 2kbgA16 ARG 1 HA -0.00 -0.20 0.32 -0.75 4.34 3.71 2kbgA16 ARG 1 HB2 -0.00 -0.04 0.10 -0.04 1.90 1.91 2kbgA16 ARG 1 HB3 -0.00 -0.02 0.19 -0.04 1.80 1.93 2kbgA16 ARG 1 HG2 0.00 -0.02 0.03 -0.04 1.67 1.64 2kbgA16 ARG 1 HG3 0.00 -0.01 -0.06 -0.04 1.67 1.56 2kbgA16 ARG 1 HD2 -0.00 -0.06 0.04 -0.04 3.22 3.16 2kbgA16 ARG 1 HD3 0.00 0.00 0.03 -0.04 3.22 3.21 2kbgA16 GLU 2 H -0.00 0.17 0.16 -0.55 8.60 8.38 2kbgA16 GLU 2 HA 0.00 0.13 0.79 -0.75 4.29 4.45 2kbgA16 GLU 2 HB2 0.00 0.04 0.03 -0.04 2.09 2.13 2kbgA16 GLU 2 HB3 0.00 -0.01 -0.03 -0.04 1.99 1.91 2kbgA16 GLU 2 HG2 0.00 0.04 -0.08 -0.04 2.34 2.26 2kbgA16 GLU 2 HG3 0.00 0.17 0.07 -0.04 2.34 2.54 2kbgA16 PRO 3 HA 0.01 0.25 0.65 -0.51 4.44 4.83 2kbgA16 PRO 3 HB2 0.01 0.04 0.19 -0.04 2.28 2.47 2kbgA16 PRO 3 HB3 0.00 -0.18 0.13 -0.04 2.02 1.93 2kbgA16 PRO 3 HG2 0.00 0.06 -0.09 -0.04 2.03 1.97 2kbgA16 PRO 3 HG3 0.00 -0.01 0.02 -0.04 2.03 2.00 2kbgA16 PRO 3 HD2 0.00 0.12 0.10 -0.04 3.68 3.86 2kbgA16 PRO 3 HD3 0.00 0.12 0.02 -0.04 3.65 3.75 2kbgA16 SER 4 H 0.01 0.23 0.17 -0.55 8.46 8.32 2kbgA16 SER 4 HA 0.01 0.04 0.43 -0.75 4.49 4.21 2kbgA16 SER 4 HB2 0.01 -0.02 0.17 -0.04 3.95 4.07 2kbgA16 SER 4 HB3 0.01 -0.05 -0.49 -0.04 3.93 3.37 2kbgA16 PRO 5 HA 0.01 -0.01 0.36 -0.51 4.44 4.29 2kbgA16 PRO 5 HB2 0.01 0.08 0.02 -0.04 2.28 2.35 2kbgA16 PRO 5 HB3 0.01 -0.01 0.14 -0.04 2.02 2.12 2kbgA16 PRO 5 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 2kbgA16 PRO 5 HG3 0.01 0.01 0.11 -0.04 2.03 2.12 2kbgA16 PRO 5 HD2 0.01 0.11 0.21 -0.04 3.68 3.98 2kbgA16 PRO 5 HD3 0.01 0.10 0.18 -0.04 3.65 3.90 2kbgA16 PRO 6 HA 0.01 0.03 0.33 -0.51 4.44 4.30 2kbgA16 PRO 6 HB2 -0.02 0.03 0.02 -0.04 2.28 2.26 2kbgA16 PRO 6 HB3 0.02 -0.05 0.09 -0.04 2.02 2.04 2kbgA16 PRO 6 HG2 0.05 0.04 0.10 -0.04 2.03 2.18 2kbgA16 PRO 6 HG3 0.05 0.01 0.12 -0.04 2.03 2.17 2kbgA16 PRO 6 HD2 0.02 0.08 0.22 -0.04 3.68 3.95 2kbgA16 PRO 6 HD3 0.02 0.12 0.21 -0.04 3.65 3.97 2kbgA16 SER 7 H -0.03 0.06 0.02 -0.55 8.46 7.96 2kbgA16 SER 7 HA -0.09 0.15 0.58 -0.75 4.49 4.37 2kbgA16 SER 7 HB2 0.02 -0.01 0.00 -0.04 3.95 3.92 2kbgA16 SER 7 HB3 0.01 -0.05 0.24 -0.04 3.93 4.09 2kbgA16 ILE 8 H -0.26 0.19 0.01 -0.55 8.25 7.64 2kbgA16 ILE 8 HA -0.16 0.40 0.89 -0.75 4.18 4.56 2kbgA16 ILE 8 HB -0.56 -0.03 0.02 -0.04 1.89 1.28 2kbgA16 ILE 8 HG12 -0.07 -0.29 -0.45 -0.04 1.49 0.64 2kbgA16 ILE 8 HG13 -0.00 -0.01 -0.14 -0.04 1.21 1.02 2kbgA16 ILE 8 HG23 -0.29 0.01 -0.26 -0.04 0.93 0.35 2kbgA16 ILE 8 HD13 0.02 0.05 -0.14 -0.04 0.88 0.77 2kbgA16 HIS 9 H -0.09 0.49 0.14 -0.55 8.41 8.40 2kbgA16 HIS 9 HA -0.17 0.13 0.94 -0.75 4.63 4.77 2kbgA16 HIS 9 HB2 -0.07 0.01 0.11 -0.04 3.26 3.28 2kbgA16 HIS 9 HB3 -0.06 0.06 0.01 -0.04 3.20 3.17 2kbgA16 HIS 9 HD2 -0.04 -0.00 -0.14 -0.04 6.97 6.74 2kbgA16 HIS 9 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.65 2kbgA16 GLY 10 H -0.05 0.14 0.11 -0.55 8.43 8.08 2kbgA16 GLY 10 HA2 0.12 0.31 0.69 -0.51 4.01 4.62 2kbgA16 GLY 10 HA3 0.15 -0.01 0.19 -0.51 4.01 3.83 2kbgA16 GLN 11 H -0.03 0.12 0.07 -0.55 8.47 8.09 2kbgA16 GLN 11 HA -0.16 0.15 0.56 -0.75 4.36 4.16 2kbgA16 GLN 11 HB2 -0.07 0.12 -0.26 -0.04 2.15 1.90 2kbgA16 GLN 11 HB3 -0.14 -0.09 0.04 -0.04 2.02 1.79 2kbgA16 GLN 11 HG2 -0.15 0.01 -0.22 -0.04 2.40 2.00 2kbgA16 GLN 11 HG3 -0.09 0.04 0.07 -0.04 2.39 2.37 2kbgA16 GLN 11 HE21 -0.09 -0.05 -0.08 -0.04 6.97 6.71 2kbgA16 GLN 11 HE22 -0.07 -0.02 -0.05 -0.04 7.69 7.51 2kbgA16 PRO 12 HA -0.93 0.15 0.54 -0.51 4.44 3.69 2kbgA16 PRO 12 HB2 -0.02 0.07 0.21 -0.04 2.28 2.50 2kbgA16 PRO 12 HB3 -0.11 0.05 0.12 -0.04 2.02 2.04 2kbgA16 PRO 12 HG2 -0.06 -0.06 0.19 -0.04 2.03 2.05 2kbgA16 PRO 12 HG3 0.03 0.07 0.11 -0.04 2.03 2.21 2kbgA16 PRO 12 HD2 -0.15 0.08 0.17 -0.04 3.68 3.74 2kbgA16 PRO 12 HD3 -0.17 0.13 0.12 -0.04 3.65 3.69 2kbgA16 SER 13 H -0.30 0.20 0.31 -0.55 8.46 8.13 2kbgA16 SER 13 HA -0.09 0.03 0.34 -0.75 4.49 4.01 2kbgA16 SER 13 HB2 -0.09 -0.01 0.08 -0.04 3.95 3.89 2kbgA16 SER 13 HB3 -0.06 0.10 -0.01 -0.04 3.93 3.92 2kbgA16 SER 14 H -0.02 0.04 0.11 -0.55 8.46 8.04 2kbgA16 SER 14 HA 0.03 0.05 0.54 -0.75 4.49 4.36 2kbgA16 SER 14 HB2 0.00 -0.03 0.14 -0.04 3.95 4.03 2kbgA16 SER 14 HB3 0.02 -0.00 0.01 -0.04 3.93 3.92 2kbgA16 GLY 15 H 0.12 0.08 0.21 -0.55 8.43 8.29 2kbgA16 GLY 15 HA2 0.24 0.03 0.34 -0.51 4.01 4.11 2kbgA16 GLY 15 HA3 0.08 0.00 0.56 -0.51 4.01 4.14 2kbgA16 LYS 16 H -0.01 0.04 0.16 -0.55 8.42 8.06 2kbgA16 LYS 16 HA -0.98 0.23 0.50 -0.75 4.32 3.32 2kbgA16 LYS 16 HB2 -0.38 -0.35 0.00 -0.04 1.87 1.10 2kbgA16 LYS 16 HB3 -1.06 0.41 0.09 -0.04 1.79 1.19 2kbgA16 LYS 16 HG2 0.09 0.06 -0.01 -0.04 1.46 1.56 2kbgA16 LYS 16 HG3 -0.04 -0.08 0.09 -0.04 1.46 1.39 2kbgA16 LYS 16 HD2 -0.78 0.06 -0.09 -0.04 1.69 0.83 2kbgA16 LYS 16 HD3 0.25 0.01 -0.02 -0.04 1.68 1.88 2kbgA16 LYS 16 HE2 -0.20 -0.02 -0.05 -0.04 2.99 2.68 2kbgA16 LYS 16 HE3 -0.35 -0.12 -0.39 -0.04 2.99 2.09 2kbgA16 SER 17 H -0.08 0.00 -0.39 -0.55 8.46 7.45 2kbgA16 SER 17 HA -0.07 0.20 0.57 -0.75 4.49 4.44 2kbgA16 SER 17 HB2 -0.03 0.02 -0.13 -0.04 3.95 3.78 2kbgA16 SER 17 HB3 -0.04 -0.19 0.03 -0.04 3.93 3.69 2kbgA16 PHE 18 H 0.10 0.28 0.23 -0.55 8.34 8.40 2kbgA16 PHE 18 HA -0.00 0.19 0.94 -0.75 4.62 4.99 2kbgA16 PHE 18 HB2 0.11 0.08 -0.02 -0.04 3.15 3.28 2kbgA16 PHE 18 HB3 0.11 -0.06 -0.04 -0.04 3.06 3.02 2kbgA16 PHE 18 HD2 -0.03 0.02 -0.19 -0.04 7.28 7.04 2kbgA16 PHE 18 HE2 0.01 0.01 -0.21 -0.04 7.38 7.14 2kbgA16 PHE 18 HZ 0.05 0.03 -0.11 -0.04 7.32 7.25 2kbgA16 LYS 19 H -0.16 0.58 0.30 -0.55 8.42 8.58 2kbgA16 LYS 19 HA 0.07 0.21 0.73 -0.75 4.32 4.57 2kbgA16 LYS 19 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.84 2kbgA16 LYS 19 HB3 -0.06 0.02 0.25 -0.04 1.79 1.96 2kbgA16 LYS 19 HG2 0.09 0.02 -0.26 -0.04 1.46 1.27 2kbgA16 LYS 19 HG3 0.04 -0.03 -0.09 -0.04 1.46 1.34 2kbgA16 LYS 19 HD2 -0.07 -0.02 -0.03 -0.04 1.69 1.53 2kbgA16 LYS 19 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.60 2kbgA16 LYS 19 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 2kbgA16 LYS 19 HE3 -0.18 -0.01 -0.07 -0.04 2.99 2.69 2kbgA16 LEU 20 H 0.09 0.43 0.27 -0.55 8.37 8.61 2kbgA16 LEU 20 HA 0.02 0.27 0.65 -0.75 4.35 4.54 2kbgA16 LEU 20 HB2 0.06 -0.05 0.10 -0.04 1.64 1.71 2kbgA16 LEU 20 HB3 -0.02 -0.03 -0.13 -0.04 1.64 1.43 2kbgA16 LEU 20 HG 0.16 0.16 -0.08 -0.04 1.64 1.84 2kbgA16 LEU 20 HD13 0.21 -0.01 -0.09 -0.04 0.93 1.00 2kbgA16 LEU 20 HD23 0.08 -0.01 -0.24 -0.04 0.89 0.68 2kbgA16 SER 21 H 0.03 0.80 0.27 -0.55 8.46 9.00 2kbgA16 SER 21 HA 0.06 0.00 0.54 -0.75 4.49 4.34 2kbgA16 SER 21 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 2kbgA16 SER 21 HB3 0.06 -0.09 0.14 -0.04 3.93 3.99 2kbgA16 ILE 22 H -0.02 0.19 -0.28 -0.55 8.25 7.59 2kbgA16 ILE 22 HA -0.02 0.22 0.72 -0.75 4.18 4.34 2kbgA16 ILE 22 HB -0.28 -0.08 -0.02 -0.04 1.89 1.47 2kbgA16 ILE 22 HG12 -0.10 -0.06 -0.23 -0.04 1.49 1.07 2kbgA16 ILE 22 HG13 -0.23 -0.06 -0.12 -0.04 1.21 0.76 2kbgA16 ILE 22 HG23 0.06 0.01 -0.10 -0.04 0.93 0.86 2kbgA16 ILE 22 HD13 0.01 0.07 -0.18 -0.04 0.88 0.75 2kbgA16 THR 23 H -0.00 0.58 0.24 -0.55 8.28 8.55 2kbgA16 THR 23 HA 0.01 0.08 0.62 -0.75 4.39 4.34 2kbgA16 THR 23 HB 0.02 0.01 0.05 -0.04 4.32 4.35 2kbgA16 THR 23 HG23 0.03 -0.02 -0.21 -0.04 1.22 0.98 2kbgA16 LYS 24 H 0.02 0.13 0.12 -0.55 8.42 8.14 2kbgA16 LYS 24 HA 0.08 0.04 0.48 -0.75 4.32 4.16 2kbgA16 LYS 24 HB2 0.02 -0.03 0.20 -0.04 1.87 2.02 2kbgA16 LYS 24 HB3 0.04 0.01 0.04 -0.04 1.79 1.83 2kbgA16 LYS 24 HG2 0.03 0.02 0.04 -0.04 1.46 1.51 2kbgA16 LYS 24 HG3 0.00 0.03 0.02 -0.04 1.46 1.48 2kbgA16 LYS 24 HD2 0.01 -0.03 0.05 -0.04 1.69 1.67 2kbgA16 LYS 24 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 2kbgA16 LYS 24 HE2 -0.01 0.10 0.08 -0.04 2.99 3.12 2kbgA16 LYS 24 HE3 0.01 -0.06 0.11 -0.04 2.99 3.01 2kbgA16 GLN 25 H 0.08 0.19 0.22 -0.55 8.47 8.40 2kbgA16 GLN 25 HA 0.03 0.15 0.76 -0.75 4.36 4.55 2kbgA16 GLN 25 HB2 0.03 0.06 -0.07 -0.04 2.15 2.12 2kbgA16 GLN 25 HB3 0.03 0.03 -0.04 -0.04 2.02 2.00 2kbgA16 GLN 25 HG2 0.05 0.19 -0.02 -0.04 2.40 2.58 2kbgA16 GLN 25 HG3 0.07 -0.11 0.07 -0.04 2.39 2.38 2kbgA16 GLN 25 HE21 0.09 -0.07 -0.01 -0.04 6.97 6.94 2kbgA16 GLN 25 HE22 0.04 0.04 -0.11 -0.04 7.69 7.62 2kbgA16 ASP 26 H 0.02 0.13 0.06 -0.55 8.40 8.06 2kbgA16 ASP 26 HA 0.02 -0.06 0.39 -0.75 4.63 4.22 2kbgA16 ASP 26 HB2 0.01 -0.06 0.12 -0.04 2.71 2.74 2kbgA16 ASP 26 HB3 0.01 0.11 0.11 -0.04 2.70 2.89 2kbgA16 ASP 27 H 0.01 0.04 0.23 -0.55 8.40 8.13 2kbgA16 ASP 27 HA -0.00 0.10 0.35 -0.75 4.63 4.32 2kbgA16 ASP 27 HB2 -0.02 -0.12 0.17 -0.04 2.71 2.70 2kbgA16 ASP 27 HB3 0.01 0.07 0.13 -0.04 2.70 2.87 2kbgA16 GLY 28 H -0.02 0.12 0.08 -0.55 8.43 8.06 2kbgA16 GLY 28 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.80 2kbgA16 GLY 28 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.79 2kbgA16 GLY 29 H -0.01 -0.23 -0.48 -0.55 8.43 7.16 2kbgA16 GLY 29 HA2 -0.00 0.10 0.16 -0.51 4.01 3.75 2kbgA16 GLY 29 HA3 -0.01 0.17 0.62 -0.51 4.01 4.28 2kbgA16 ALA 30 H -0.01 -0.08 0.08 -0.55 8.40 7.84 2kbgA16 ALA 30 HA -0.01 0.22 0.60 -0.75 4.34 4.39 2kbgA16 ALA 30 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.34 2kbgA16 PRO 31 HA 0.01 0.07 0.45 -0.51 4.44 4.46 2kbgA16 PRO 31 HB2 0.01 0.10 -0.05 -0.04 2.28 2.30 2kbgA16 PRO 31 HB3 0.01 0.06 0.10 -0.04 2.02 2.14 2kbgA16 PRO 31 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 2kbgA16 PRO 31 HG3 -0.00 0.08 0.07 -0.04 2.03 2.14 2kbgA16 PRO 31 HD2 -0.01 0.07 0.25 -0.04 3.68 3.95 2kbgA16 PRO 31 HD3 -0.00 0.18 0.16 -0.04 3.65 3.95 2kbgA16 ILE 32 H 0.03 0.17 0.17 -0.55 8.25 8.07 2kbgA16 ILE 32 HA -0.06 0.12 0.60 -0.75 4.18 4.08 2kbgA16 ILE 32 HB 0.12 0.05 0.12 -0.04 1.89 2.13 2kbgA16 ILE 32 HG12 -0.23 -0.07 -0.28 -0.04 1.49 0.86 2kbgA16 ILE 32 HG13 -0.07 -0.01 -0.23 -0.04 1.21 0.86 2kbgA16 ILE 32 HG23 -0.26 0.01 -0.17 -0.04 0.93 0.46 2kbgA16 ILE 32 HD13 0.02 0.02 0.00 -0.04 0.88 0.88 2kbgA16 LEU 33 H -0.04 0.56 0.40 -0.55 8.37 8.74 2kbgA16 LEU 33 HA 0.02 0.08 0.66 -0.75 4.35 4.35 2kbgA16 LEU 33 HB2 -0.03 0.08 0.20 -0.04 1.64 1.84 2kbgA16 LEU 33 HB3 -0.00 -0.03 0.06 -0.04 1.64 1.62 2kbgA16 LEU 33 HG -0.02 0.01 -0.01 -0.04 1.64 1.58 2kbgA16 LEU 33 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.83 2kbgA16 LEU 33 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 2kbgA16 GLU 34 H -0.02 0.33 0.28 -0.55 8.60 8.65 2kbgA16 GLU 34 HA 0.14 0.12 0.84 -0.75 4.29 4.64 2kbgA16 GLU 34 HB2 0.01 -0.03 0.02 -0.04 2.09 2.05 2kbgA16 GLU 34 HB3 0.06 0.02 0.10 -0.04 1.99 2.14 2kbgA16 GLU 34 HG2 0.05 0.03 0.09 -0.04 2.34 2.46 2kbgA16 GLU 34 HG3 0.03 -0.06 -0.52 -0.04 2.34 1.75 2kbgA16 TYR 35 H 0.24 0.69 0.26 -0.55 8.29 8.93 2kbgA16 TYR 35 HA 0.02 0.20 1.08 -0.75 4.56 5.11 2kbgA16 TYR 35 HB2 0.01 -0.07 0.03 -0.04 3.06 2.99 2kbgA16 TYR 35 HB3 0.03 0.03 -0.13 -0.04 2.98 2.87 2kbgA16 TYR 35 HD2 0.01 -0.08 -0.41 -0.04 7.15 6.64 2kbgA16 TYR 35 HE2 0.01 0.07 -0.11 -0.04 6.85 6.77 2kbgA16 ILE 36 H 0.03 0.74 0.36 -0.55 8.25 8.84 2kbgA16 ILE 36 HA 0.10 0.10 0.88 -0.75 4.18 4.50 2kbgA16 ILE 36 HB 0.09 0.01 0.24 -0.04 1.89 2.20 2kbgA16 ILE 36 HG12 0.08 -0.02 -0.04 -0.04 1.49 1.47 2kbgA16 ILE 36 HG13 0.05 -0.05 -0.07 -0.04 1.21 1.10 2kbgA16 ILE 36 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 2kbgA16 ILE 36 HD13 0.21 0.01 -0.01 -0.04 0.88 1.04 2kbgA16 VAL 37 H 0.13 0.89 0.46 -0.55 8.24 9.17 2kbgA16 VAL 37 HA 0.15 0.31 1.10 -0.75 4.13 4.94 2kbgA16 VAL 37 HB 0.15 0.05 0.13 -0.04 2.12 2.41 2kbgA16 VAL 37 HG13 0.20 -0.02 -0.22 -0.04 0.97 0.90 2kbgA16 VAL 37 HG23 0.16 -0.01 -0.23 -0.04 0.95 0.83 2kbgA16 LYS 38 H 0.21 0.63 0.38 -0.55 8.42 9.08 2kbgA16 LYS 38 HA 0.25 0.24 0.99 -0.75 4.32 5.04 2kbgA16 LYS 38 HB2 0.13 -0.08 0.05 -0.04 1.87 1.94 2kbgA16 LYS 38 HB3 0.34 0.11 0.08 -0.04 1.79 2.28 2kbgA16 LYS 38 HG2 0.11 -0.02 -0.31 -0.04 1.46 1.19 2kbgA16 LYS 38 HG3 0.04 0.01 -0.21 -0.04 1.46 1.25 2kbgA16 LYS 38 HD2 0.09 0.11 -0.21 -0.04 1.69 1.63 2kbgA16 LYS 38 HD3 0.01 -0.06 -0.12 -0.04 1.68 1.47 2kbgA16 LYS 38 HE2 -0.09 -0.02 -0.11 -0.04 2.99 2.73 2kbgA16 LYS 38 HE3 -0.12 -0.02 -0.10 -0.04 2.99 2.71 2kbgA16 TYR 39 H -0.03 0.36 0.24 -0.55 8.29 8.31 2kbgA16 TYR 39 HA 0.32 0.19 0.78 -0.75 4.56 5.10 2kbgA16 TYR 39 HB2 0.12 0.17 0.13 -0.04 3.06 3.44 2kbgA16 TYR 39 HB3 0.18 -0.06 -0.13 -0.04 2.98 2.93 2kbgA16 TYR 39 HD2 0.11 0.01 -0.29 -0.04 7.15 6.94 2kbgA16 TYR 39 HE2 -0.00 0.05 -0.14 -0.04 6.85 6.71 2kbgA16 ARG 40 H -0.17 0.44 0.28 -0.55 8.46 8.45 2kbgA16 ARG 40 HA -0.28 0.13 0.72 -0.75 4.34 4.16 2kbgA16 ARG 40 HB2 -0.70 -0.03 0.31 -0.04 1.90 1.44 2kbgA16 ARG 40 HB3 -1.30 0.01 -0.03 -0.04 1.80 0.43 2kbgA16 ARG 40 HG2 -2.65 -0.04 -0.15 -0.04 1.67 -1.22 2kbgA16 ARG 40 HG3 -0.81 -0.00 -0.38 -0.04 1.67 0.44 2kbgA16 ARG 40 HD2 -1.12 -0.02 -0.13 -0.04 3.22 1.91 2kbgA16 ARG 40 HD3 -0.53 0.08 -0.08 -0.04 3.22 2.64 2kbgA16 SER 41 H -0.42 0.17 0.20 -0.55 8.46 7.86 2kbgA16 SER 41 HA -1.01 0.39 0.88 -0.75 4.49 4.00 2kbgA16 SER 41 HB2 -0.32 -0.23 0.15 -0.04 3.95 3.50 2kbgA16 SER 41 HB3 -0.50 0.08 0.15 -0.04 3.93 3.62 2kbgA16 LYS 42 H -0.45 0.59 0.11 -0.55 8.42 8.12 2kbgA16 LYS 42 HA -0.21 0.13 0.40 -0.75 4.32 3.89 2kbgA16 LYS 42 HB2 -0.22 -0.04 0.05 -0.04 1.87 1.62 2kbgA16 LYS 42 HB3 -0.14 0.05 0.13 -0.04 1.79 1.79 2kbgA16 LYS 42 HG2 -0.16 0.04 -0.13 -0.04 1.46 1.17 2kbgA16 LYS 42 HG3 -0.26 -0.03 -0.40 -0.04 1.46 0.74 2kbgA16 LYS 42 HD2 -0.18 -0.07 -0.12 -0.04 1.69 1.28 2kbgA16 LYS 42 HD3 -0.12 0.05 -0.08 -0.04 1.68 1.48 2kbgA16 LYS 42 HE2 -0.13 0.03 -0.19 -0.04 2.99 2.66 2kbgA16 LYS 42 HE3 -0.26 0.08 -0.38 -0.04 2.99 2.39 2kbgA16 ASP 43 H -0.25 -0.11 -0.82 -0.55 8.40 6.68 2kbgA16 ASP 43 HA -0.10 0.26 0.87 -0.75 4.63 4.90 2kbgA16 ASP 43 HB2 -0.12 0.02 -0.13 -0.04 2.71 2.44 2kbgA16 ASP 43 HB3 -0.13 -0.05 0.02 -0.04 2.70 2.50 2kbgA16 LYS 44 H -0.19 -0.02 0.01 -0.55 8.42 7.67 2kbgA16 LYS 44 HA -0.09 0.21 0.51 -0.75 4.32 4.19 2kbgA16 LYS 44 HB2 -0.16 -0.07 0.18 -0.04 1.87 1.78 2kbgA16 LYS 44 HB3 -0.11 0.02 0.23 -0.04 1.79 1.89 2kbgA16 LYS 44 HG2 -0.07 0.03 0.04 -0.04 1.46 1.42 2kbgA16 LYS 44 HG3 -0.07 0.08 -0.01 -0.04 1.46 1.42 2kbgA16 LYS 44 HD2 -0.13 -0.18 0.05 -0.04 1.69 1.39 2kbgA16 LYS 44 HD3 -0.08 0.04 0.02 -0.04 1.68 1.61 2kbgA16 LYS 44 HE2 -0.07 0.03 -0.18 -0.04 2.99 2.74 2kbgA16 LYS 44 HE3 -0.06 0.02 -0.04 -0.04 2.99 2.86 2kbgA16 GLU 45 H -0.12 0.29 -1.05 -0.55 8.60 7.17 2kbgA16 GLU 45 HA -0.17 -0.00 0.29 -0.75 4.29 3.65 2kbgA16 GLU 45 HB2 -0.08 0.01 -0.04 -0.04 2.09 1.95 2kbgA16 GLU 45 HB3 -0.03 0.03 0.12 -0.04 1.99 2.07 2kbgA16 GLU 45 HG2 0.02 -0.02 -0.07 -0.04 2.34 2.24 2kbgA16 GLU 45 HG3 0.03 0.00 -0.05 -0.04 2.34 2.28 2kbgA16 ASP 46 H -0.14 0.02 0.56 -0.55 8.40 8.30 2kbgA16 ASP 46 HA 0.01 0.10 0.61 -0.75 4.63 4.59 2kbgA16 ASP 46 HB2 -0.05 0.05 -0.02 -0.04 2.71 2.64 2kbgA16 ASP 46 HB3 -0.02 -0.06 0.07 -0.04 2.70 2.66 2kbgA16 GLN 47 H -0.15 0.05 0.33 -0.55 8.47 8.16 2kbgA16 GLN 47 HA 0.11 0.13 0.62 -0.75 4.36 4.47 2kbgA16 GLN 47 HB2 -0.01 0.02 0.06 -0.04 2.15 2.18 2kbgA16 GLN 47 HB3 -0.01 0.12 -0.11 -0.04 2.02 1.98 2kbgA16 GLN 47 HG2 -0.09 -0.03 0.00 -0.04 2.40 2.24 2kbgA16 GLN 47 HG3 -0.13 -0.02 -0.11 -0.04 2.39 2.09 2kbgA16 GLN 47 HE21 -0.05 0.00 -0.04 -0.04 6.97 6.85 2kbgA16 GLN 47 HE22 -0.04 -0.00 -0.02 -0.04 7.69 7.59 2kbgA16 TRP 48 H 0.21 0.21 0.15 -0.55 7.97 7.99 2kbgA16 TRP 48 HA -0.11 0.15 0.88 -0.75 4.62 4.79 2kbgA16 TRP 48 HB2 -0.05 -0.03 0.03 -0.04 3.23 3.14 2kbgA16 TRP 48 HB3 -0.07 0.11 -0.10 -0.04 3.23 3.13 2kbgA16 TRP 48 HD1 -0.04 -0.05 -0.34 -0.04 7.22 6.74 2kbgA16 TRP 48 HE1 -0.03 0.00 -0.20 -0.04 10.20 9.93 2kbgA16 TRP 48 HE3 -0.02 0.00 -0.40 -0.04 7.59 7.14 2kbgA16 TRP 48 HZ2 -0.02 0.01 -0.15 -0.04 7.44 7.23 2kbgA16 TRP 48 HZ3 0.07 0.11 -0.37 -0.04 7.13 6.89 2kbgA16 TRP 48 HH2 0.01 -0.01 -0.23 -0.04 7.19 6.93 2kbgA16 LEU 49 H -0.23 0.50 0.31 -0.55 8.37 8.41 2kbgA16 LEU 49 HA -0.10 0.09 0.68 -0.75 4.35 4.27 2kbgA16 LEU 49 HB2 -1.27 0.09 0.21 -0.04 1.64 0.63 2kbgA16 LEU 49 HB3 -0.37 0.03 0.14 -0.04 1.64 1.40 2kbgA16 LEU 49 HG -0.29 -0.04 0.07 -0.04 1.64 1.33 2kbgA16 LEU 49 HD13 -0.19 0.00 0.03 -0.04 0.93 0.73 2kbgA16 LEU 49 HD23 -0.10 -0.00 0.02 -0.04 0.89 0.77 2kbgA16 GLU 50 H -0.01 0.14 0.25 -0.55 8.60 8.43 2kbgA16 GLU 50 HA 0.09 0.25 1.02 -0.75 4.29 4.89 2kbgA16 GLU 50 HB2 0.05 -0.03 -0.01 -0.04 2.09 2.06 2kbgA16 GLU 50 HB3 0.06 0.01 0.03 -0.04 1.99 2.05 2kbgA16 GLU 50 HG2 0.03 0.01 -0.02 -0.04 2.34 2.32 2kbgA16 GLU 50 HG3 0.04 0.08 -0.29 -0.04 2.34 2.13 2kbgA16 LYS 51 H 0.13 0.49 0.30 -0.55 8.42 8.80 2kbgA16 LYS 51 HA 0.11 0.05 0.80 -0.75 4.32 4.52 2kbgA16 LYS 51 HB2 0.26 0.02 -0.10 -0.04 1.87 2.01 2kbgA16 LYS 51 HB3 0.23 0.11 0.02 -0.04 1.79 2.11 2kbgA16 LYS 51 HG2 0.08 -0.06 -0.13 -0.04 1.46 1.31 2kbgA16 LYS 51 HG3 0.07 0.08 -0.33 -0.04 1.46 1.24 2kbgA16 LYS 51 HD2 0.06 -0.01 -0.04 -0.04 1.69 1.66 2kbgA16 LYS 51 HD3 0.00 -0.06 -0.06 -0.04 1.68 1.52 2kbgA16 LYS 51 HE2 0.04 0.12 0.08 -0.04 2.99 3.18 2kbgA16 LYS 51 HE3 0.08 0.03 0.15 -0.04 2.99 3.21 2kbgA16 LYS 52 H 0.07 0.14 0.19 -0.55 8.42 8.27 2kbgA16 LYS 52 HA 0.08 0.31 1.03 -0.75 4.32 4.99 2kbgA16 LYS 52 HB2 0.04 -0.02 0.11 -0.04 1.87 1.96 2kbgA16 LYS 52 HB3 0.05 0.02 0.06 -0.04 1.79 1.88 2kbgA16 LYS 52 HG2 0.06 -0.08 -0.05 -0.04 1.46 1.35 2kbgA16 LYS 52 HG3 0.04 0.02 -0.01 -0.04 1.46 1.48 2kbgA16 LYS 52 HD2 0.06 0.02 -0.04 -0.04 1.69 1.69 2kbgA16 LYS 52 HD3 0.07 0.00 -0.15 -0.04 1.68 1.57 2kbgA16 LYS 52 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 2kbgA16 LYS 52 HE3 0.06 0.02 -0.05 -0.04 2.99 2.98 2kbgA16 VAL 53 H 0.10 0.44 0.42 -0.55 8.24 8.65 2kbgA16 VAL 53 HA 0.01 0.16 0.90 -0.75 4.13 4.44 2kbgA16 VAL 53 HB -0.02 -0.00 0.01 -0.04 2.12 2.07 2kbgA16 VAL 53 HG13 -0.10 -0.01 0.14 -0.04 0.97 0.96 2kbgA16 VAL 53 HG23 0.05 0.09 -0.23 -0.04 0.95 0.82 2kbgA16 GLN 54 H -0.01 0.16 0.26 -0.55 8.47 8.34 2kbgA16 GLN 54 HA 0.05 0.25 0.76 -0.75 4.36 4.67 2kbgA16 GLN 54 HB2 0.01 0.09 0.18 -0.04 2.15 2.39 2kbgA16 GLN 54 HB3 -0.01 -0.07 0.20 -0.04 2.02 2.10 2kbgA16 GLN 54 HG2 0.01 0.08 0.05 -0.04 2.40 2.50 2kbgA16 GLN 54 HG3 0.02 -0.18 0.07 -0.04 2.39 2.26 2kbgA16 GLN 54 HE21 0.03 -0.02 0.16 -0.04 6.97 7.10 2kbgA16 GLN 54 HE22 0.02 0.02 0.13 -0.04 7.69 7.82 2kbgA16 GLY 55 H 0.08 0.62 0.27 -0.55 8.43 8.86 2kbgA16 GLY 55 HA2 0.30 0.00 0.19 -0.51 4.01 3.99 2kbgA16 GLY 55 HA3 0.15 0.35 0.19 -0.51 4.01 4.19 2kbgA16 ASN 56 H 0.01 -0.15 -0.89 -0.55 8.53 6.96 2kbgA16 ASN 56 HA -0.00 0.24 0.79 -0.75 4.76 5.04 2kbgA16 ASN 56 HB2 0.01 0.02 -0.07 -0.04 2.88 2.81 2kbgA16 ASN 56 HB3 0.01 -0.05 -0.03 -0.04 2.79 2.68 2kbgA16 ASN 56 HD21 0.00 0.05 0.10 -0.04 7.03 7.14 2kbgA16 ASN 56 HD22 0.00 -0.01 0.04 -0.04 7.74 7.74 2kbgA16 LYS 57 H -0.05 0.26 -0.07 -0.55 8.42 8.00 2kbgA16 LYS 57 HA 0.01 0.08 0.46 -0.75 4.32 4.12 2kbgA16 LYS 57 HB2 -0.07 -0.21 0.31 -0.04 1.87 1.86 2kbgA16 LYS 57 HB3 -0.15 -0.03 0.19 -0.04 1.79 1.75 2kbgA16 LYS 57 HG2 -0.27 0.18 0.17 -0.04 1.46 1.51 2kbgA16 LYS 57 HG3 -0.14 0.03 0.11 -0.04 1.46 1.42 2kbgA16 LYS 57 HD2 -0.02 0.00 0.08 -0.04 1.69 1.72 2kbgA16 LYS 57 HD3 -0.06 -0.13 0.15 -0.04 1.68 1.60 2kbgA16 LYS 57 HE2 -0.03 -0.02 0.06 -0.04 2.99 2.96 2kbgA16 LYS 57 HE3 -0.15 0.02 0.08 -0.04 2.99 2.90 2kbgA16 ASP 58 H -0.21 0.12 -0.13 -0.55 8.40 7.63 2kbgA16 ASP 58 HA -0.23 0.05 0.27 -0.75 4.63 3.97 2kbgA16 ASP 58 HB2 -0.01 0.19 -0.28 -0.04 2.71 2.57 2kbgA16 ASP 58 HB3 -0.03 0.04 0.22 -0.04 2.70 2.89 2kbgA16 HIS 59 H -0.13 0.07 -0.34 -0.55 8.41 7.46 2kbgA16 HIS 59 HA -0.05 0.05 0.44 -0.75 4.63 4.31 2kbgA16 HIS 59 HB2 -0.04 -0.04 0.06 -0.04 3.26 3.20 2kbgA16 HIS 59 HB3 -0.05 0.23 -0.41 -0.04 3.20 2.93 2kbgA16 HIS 59 HD2 -0.04 0.28 -0.06 -0.04 6.97 7.10 2kbgA16 HIS 59 HE1 -0.02 -0.04 -0.13 -0.04 7.75 7.52 2kbgA16 ILE 60 H 0.03 0.33 0.07 -0.55 8.25 8.13 2kbgA16 ILE 60 HA -0.32 0.10 0.64 -0.75 4.18 3.84 2kbgA16 ILE 60 HB -0.06 0.01 -0.12 -0.04 1.89 1.68 2kbgA16 ILE 60 HG12 -0.02 0.04 -0.06 -0.04 1.49 1.41 2kbgA16 ILE 60 HG13 0.01 -0.04 -0.01 -0.04 1.21 1.13 2kbgA16 ILE 60 HG23 -0.10 0.00 -0.16 -0.04 0.93 0.63 2kbgA16 ILE 60 HD13 0.04 -0.00 -0.15 -0.04 0.88 0.73 2kbgA16 ILE 61 H -0.07 0.20 0.07 -0.55 8.25 7.90 2kbgA16 ILE 61 HA 0.03 0.21 0.84 -0.75 4.18 4.50 2kbgA16 ILE 61 HB 0.01 -0.01 0.13 -0.04 1.89 1.98 2kbgA16 ILE 61 HG12 0.15 -0.05 -0.18 -0.04 1.49 1.37 2kbgA16 ILE 61 HG13 0.09 0.02 -0.08 -0.04 1.21 1.20 2kbgA16 ILE 61 HG23 0.00 -0.00 -0.22 -0.04 0.93 0.67 2kbgA16 ILE 61 HD13 0.09 0.03 -0.23 -0.04 0.88 0.73 2kbgA16 LEU 62 H -0.02 0.37 0.12 -0.55 8.37 8.30 2kbgA16 LEU 62 HA -0.15 0.11 0.70 -0.75 4.35 4.26 2kbgA16 LEU 62 HB2 -0.15 -0.01 0.08 -0.04 1.64 1.53 2kbgA16 LEU 62 HB3 -0.48 0.06 -0.05 -0.04 1.64 1.12 2kbgA16 LEU 62 HG -0.07 -0.00 -0.12 -0.04 1.64 1.41 2kbgA16 LEU 62 HD13 -0.20 0.01 -0.11 -0.04 0.93 0.59 2kbgA16 LEU 62 HD23 -0.24 0.01 -0.20 -0.04 0.89 0.41 2kbgA16 GLU 63 H -0.10 0.22 0.16 -0.55 8.60 8.33 2kbgA16 GLU 63 HA -0.08 0.10 0.79 -0.75 4.29 4.34 2kbgA16 GLU 63 HB2 -0.02 0.05 -0.11 -0.04 2.09 1.97 2kbgA16 GLU 63 HB3 -0.00 0.04 0.02 -0.04 1.99 2.01 2kbgA16 GLU 63 HG2 0.01 0.03 -0.12 -0.04 2.34 2.23 2kbgA16 GLU 63 HG3 -0.03 -0.08 0.07 -0.04 2.34 2.25 2kbgA16 HIS 64 H -0.10 0.05 0.04 -0.55 8.41 7.85 2kbgA16 HIS 64 HA -0.10 -0.01 0.26 -0.75 4.63 4.02 2kbgA16 HIS 64 HB2 -0.05 -0.04 -0.25 -0.04 3.26 2.89 2kbgA16 HIS 64 HB3 -0.09 0.14 0.46 -0.04 3.20 3.67 2kbgA16 HIS 64 HD2 -0.00 -0.00 -0.01 -0.04 6.97 6.92 2kbgA16 HIS 64 HE1 0.03 -0.01 0.00 -0.04 7.75 7.73 2kbgA16 LEU 65 H -0.30 0.02 -0.13 -0.55 8.37 7.41 2kbgA16 LEU 65 HA -0.69 0.17 0.77 -0.75 4.35 3.83 2kbgA16 LEU 65 HB2 -0.35 0.22 0.13 -0.04 1.64 1.61 2kbgA16 LEU 65 HB3 -0.36 0.08 -0.01 -0.04 1.64 1.32 2kbgA16 LEU 65 HG -0.30 -0.21 -0.51 -0.04 1.64 0.58 2kbgA16 LEU 65 HD13 -0.10 0.04 -0.07 -0.04 0.93 0.75 2kbgA16 LEU 65 HD23 -0.94 0.04 -0.39 -0.04 0.89 -0.44 2kbgA16 GLN 66 H 0.01 0.17 -0.09 -0.55 8.47 8.02 2kbgA16 GLN 66 HA -0.12 -0.06 0.33 -0.75 4.36 3.76 2kbgA16 GLN 66 HB2 0.14 0.05 0.09 -0.04 2.15 2.38 2kbgA16 GLN 66 HB3 0.08 -0.08 -0.09 -0.04 2.02 1.89 2kbgA16 GLN 66 HG2 -0.02 0.00 0.02 -0.04 2.40 2.36 2kbgA16 GLN 66 HG3 0.07 0.04 -0.00 -0.04 2.39 2.45 2kbgA16 GLN 66 HE21 0.06 0.02 0.02 -0.04 6.97 7.02 2kbgA16 GLN 66 HE22 0.17 0.03 0.04 -0.04 7.69 7.89 2kbgA16 TRP 67 H 0.15 0.03 0.19 -0.55 7.97 7.79 2kbgA16 TRP 67 HA 0.05 0.24 0.41 -0.75 4.62 4.57 2kbgA16 TRP 67 HB2 0.02 -0.18 0.12 -0.04 3.23 3.15 2kbgA16 TRP 67 HB3 0.03 0.20 0.02 -0.04 3.23 3.44 2kbgA16 TRP 67 HD1 -0.00 -0.09 0.10 -0.04 7.22 7.19 2kbgA16 TRP 67 HE1 -0.01 -0.08 0.00 -0.04 10.20 10.07 2kbgA16 TRP 67 HE3 0.07 0.31 -0.16 -0.04 7.59 7.77 2kbgA16 TRP 67 HZ2 0.01 -0.19 -0.25 -0.04 7.44 6.97 2kbgA16 TRP 67 HZ3 0.09 0.05 -0.05 -0.04 7.13 7.17 2kbgA16 TRP 67 HH2 0.03 0.08 -0.09 -0.04 7.19 7.17 2kbgA16 THR 68 H 0.19 -0.04 -0.22 -0.55 8.28 7.66 2kbgA16 THR 68 HA 0.10 0.24 0.61 -0.75 4.39 4.59 2kbgA16 THR 68 HB 0.05 0.02 0.15 -0.04 4.32 4.51 2kbgA16 THR 68 HG23 0.11 -0.02 -0.03 -0.04 1.22 1.25 2kbgA16 MET 69 H 0.06 0.48 -0.73 -0.55 8.47 7.74 2kbgA16 MET 69 HA -0.06 0.05 0.73 -0.75 4.52 4.48 2kbgA16 MET 69 HB2 -0.03 0.03 -0.12 -0.04 2.15 1.99 2kbgA16 MET 69 HB3 0.07 -0.06 -0.04 -0.04 2.03 1.96 2kbgA16 MET 69 HG2 -0.45 0.11 -0.22 -0.04 2.63 2.03 2kbgA16 MET 69 HG3 -0.28 -0.08 0.05 -0.04 2.56 2.20 2kbgA16 MET 69 HE3 -0.15 -0.02 0.01 -0.04 2.10 1.90 2kbgA16 GLY 70 H -0.15 0.08 0.12 -0.55 8.43 7.94 2kbgA16 GLY 70 HA2 -0.19 0.10 0.68 -0.51 4.01 4.10 2kbgA16 GLY 70 HA3 -0.22 0.01 0.35 -0.51 4.01 3.64 2kbgA16 TYR 71 H -0.41 0.45 0.24 -0.55 8.29 8.02 2kbgA16 TYR 71 HA -0.22 0.15 1.01 -0.75 4.56 4.75 2kbgA16 TYR 71 HB2 -0.35 0.01 0.03 -0.04 3.06 2.72 2kbgA16 TYR 71 HB3 -0.13 0.04 -0.05 -0.04 2.98 2.80 2kbgA16 TYR 71 HD2 -0.06 0.10 -0.27 -0.04 7.15 6.87 2kbgA16 TYR 71 HE2 -0.03 -0.07 -0.09 -0.04 6.85 6.62 2kbgA16 GLU 72 H -0.17 0.36 0.17 -0.55 8.60 8.40 2kbgA16 GLU 72 HA -0.03 0.11 0.82 -0.75 4.29 4.44 2kbgA16 GLU 72 HB2 -0.00 -0.07 -0.07 -0.04 2.09 1.91 2kbgA16 GLU 72 HB3 0.18 0.07 0.02 -0.04 1.99 2.21 2kbgA16 GLU 72 HG2 -0.12 -0.04 -0.19 -0.04 2.34 1.94 2kbgA16 GLU 72 HG3 -0.24 -0.01 -0.26 -0.04 2.34 1.79 2kbgA16 VAL 73 H 0.22 0.79 0.42 -0.55 8.24 9.12 2kbgA16 VAL 73 HA 0.42 0.22 1.03 -0.75 4.13 5.05 2kbgA16 VAL 73 HB 0.38 -0.08 0.05 -0.04 2.12 2.43 2kbgA16 VAL 73 HG13 0.25 -0.01 -0.10 -0.04 0.97 1.07 2kbgA16 VAL 73 HG23 0.37 0.03 -0.28 -0.04 0.95 1.03 2kbgA16 GLN 74 H 0.35 0.83 0.35 -0.55 8.47 9.45 2kbgA16 GLN 74 HA 0.13 0.22 1.11 -0.75 4.36 5.06 2kbgA16 GLN 74 HB2 -0.07 -0.02 -0.11 -0.04 2.15 1.91 2kbgA16 GLN 74 HB3 -0.04 -0.02 0.16 -0.04 2.02 2.08 2kbgA16 GLN 74 HG2 -0.06 0.02 -0.31 -0.04 2.40 2.01 2kbgA16 GLN 74 HG3 -0.06 -0.00 -0.12 -0.04 2.39 2.17 2kbgA16 GLN 74 HE21 -0.15 0.00 -0.13 -0.04 6.97 6.65 2kbgA16 GLN 74 HE22 -0.28 -0.01 -0.10 -0.04 7.69 7.26 2kbgA16 ILE 75 H 0.12 0.82 0.35 -0.55 8.25 8.99 2kbgA16 ILE 75 HA 0.14 0.13 0.83 -0.75 4.18 4.53 2kbgA16 ILE 75 HB 0.12 0.06 0.19 -0.04 1.89 2.23 2kbgA16 ILE 75 HG12 0.12 0.03 -0.10 -0.04 1.49 1.50 2kbgA16 ILE 75 HG13 0.17 0.00 -0.08 -0.04 1.21 1.26 2kbgA16 ILE 75 HG23 0.18 -0.01 -0.18 -0.04 0.93 0.89 2kbgA16 ILE 75 HD13 0.16 -0.02 -0.25 -0.04 0.88 0.72 2kbgA16 THR 76 H 0.09 0.43 0.18 -0.55 8.28 8.43 2kbgA16 THR 76 HA -0.00 0.09 0.86 -0.75 4.39 4.58 2kbgA16 THR 76 HB 0.06 0.01 0.17 -0.04 4.32 4.52 2kbgA16 THR 76 HG23 0.08 0.00 -0.08 -0.04 1.22 1.18 2kbgA16 ALA 77 H -0.13 0.36 0.09 -0.55 8.40 8.17 2kbgA16 ALA 77 HA -0.86 0.08 0.82 -0.75 4.34 3.63 2kbgA16 ALA 77 HB3 -0.50 0.02 0.08 -0.04 1.41 0.97 2kbgA16 ALA 78 H -0.31 0.63 0.41 -0.55 8.40 8.58 2kbgA16 ALA 78 HA -0.27 0.14 0.72 -0.75 4.34 4.17 2kbgA16 ALA 78 HB3 -0.22 -0.01 0.18 -0.04 1.41 1.32 2kbgA16 ASN 79 H -0.18 0.05 -0.12 -0.55 8.53 7.74 2kbgA16 ASN 79 HA -0.09 0.26 0.90 -0.75 4.76 5.08 2kbgA16 ASN 79 HB2 -0.05 -0.18 -0.04 -0.04 2.88 2.57 2kbgA16 ASN 79 HB3 -0.07 0.15 -0.40 -0.04 2.79 2.43 2kbgA16 ASN 79 HD21 -0.04 0.07 0.01 -0.04 7.03 7.03 2kbgA16 ASN 79 HD22 -0.04 0.01 -0.07 -0.04 7.74 7.59 2kbgA16 ARG 80 H -0.05 0.25 0.07 -0.55 8.46 8.17 2kbgA16 ARG 80 HA -0.06 0.11 0.32 -0.75 4.34 3.96 2kbgA16 ARG 80 HB2 -0.03 -0.03 0.05 -0.04 1.90 1.84 2kbgA16 ARG 80 HB3 -0.03 0.06 0.03 -0.04 1.80 1.82 2kbgA16 ARG 80 HG2 -0.03 0.03 0.05 -0.04 1.67 1.68 2kbgA16 ARG 80 HG3 -0.03 0.01 0.11 -0.04 1.67 1.71 2kbgA16 ARG 80 HD2 -0.02 0.01 0.05 -0.04 3.22 3.22 2kbgA16 ARG 80 HD3 -0.02 0.01 0.05 -0.04 3.22 3.23 2kbgA16 LEU 81 H -0.06 -0.07 -0.49 -0.55 8.37 7.20 2kbgA16 LEU 81 HA -0.03 0.12 0.40 -0.75 4.35 4.08 2kbgA16 LEU 81 HB2 -0.05 -0.13 -0.06 -0.04 1.64 1.36 2kbgA16 LEU 81 HB3 -0.01 0.08 -0.03 -0.04 1.64 1.64 2kbgA16 LEU 81 HG -0.01 0.03 -0.08 -0.04 1.64 1.53 2kbgA16 LEU 81 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.86 2kbgA16 LEU 81 HD23 -0.03 -0.02 -0.18 -0.04 0.89 0.63 2kbgA16 GLY 82 H -0.17 -0.04 -0.35 -0.55 8.43 7.32 2kbgA16 GLY 82 HA2 -0.46 0.08 0.29 -0.51 4.01 3.40 2kbgA16 GLY 82 HA3 -0.36 0.19 0.77 -0.51 4.01 4.11 2kbgA16 TYR 83 H -0.03 0.25 -0.12 -0.55 8.29 7.83 2kbgA16 TYR 83 HA -0.08 0.29 0.70 -0.75 4.56 4.71 2kbgA16 TYR 83 HB2 -0.05 -0.02 -0.05 -0.04 3.06 2.90 2kbgA16 TYR 83 HB3 -0.06 0.00 -0.01 -0.04 2.98 2.87 2kbgA16 TYR 83 HD2 -0.04 -0.01 -0.12 -0.04 7.15 6.94 2kbgA16 TYR 83 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.73 2kbgA16 SER 84 H -0.01 0.63 0.29 -0.55 8.46 8.82 2kbgA16 SER 84 HA 0.01 0.10 0.56 -0.75 4.49 4.41 2kbgA16 SER 84 HB2 -0.01 0.12 -0.16 -0.04 3.95 3.86 2kbgA16 SER 84 HB3 -0.04 -0.09 -0.05 -0.04 3.93 3.72 2kbgA16 GLU 85 H -0.00 0.12 0.14 -0.55 8.60 8.30 2kbgA16 GLU 85 HA 0.00 0.03 0.40 -0.75 4.29 3.96 2kbgA16 GLU 85 HB2 -0.00 -0.06 -0.11 -0.04 2.09 1.88 2kbgA16 GLU 85 HB3 -0.01 0.05 0.12 -0.04 1.99 2.12 2kbgA16 GLU 85 HG2 0.02 0.07 0.03 -0.04 2.34 2.43 2kbgA16 GLU 85 HG3 0.01 -0.25 0.16 -0.04 2.34 2.22 2kbgA16 PRO 86 HA 0.01 0.15 0.60 -0.51 4.44 4.69 2kbgA16 PRO 86 HB2 -0.01 0.02 -0.08 -0.04 2.28 2.17 2kbgA16 PRO 86 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.97 2kbgA16 PRO 86 HG2 -0.01 0.04 -0.00 -0.04 2.03 2.02 2kbgA16 PRO 86 HG3 -0.02 0.03 -0.03 -0.04 2.03 1.97 2kbgA16 PRO 86 HD2 0.00 0.08 0.16 -0.04 3.68 3.88 2kbgA16 PRO 86 HD3 0.00 -0.03 -0.11 -0.04 3.65 3.47 2kbgA16 THR 87 H 0.05 0.85 0.36 -0.55 8.28 8.99 2kbgA16 THR 87 HA 0.05 0.15 0.91 -0.75 4.39 4.74 2kbgA16 THR 87 HB 0.08 -0.06 0.11 -0.04 4.32 4.41 2kbgA16 THR 87 HG23 0.06 -0.10 -0.09 -0.04 1.22 1.05 2kbgA16 VAL 88 H 0.06 0.22 0.08 -0.55 8.24 8.05 2kbgA16 VAL 88 HA 0.11 0.20 0.95 -0.75 4.13 4.64 2kbgA16 VAL 88 HB 0.06 -0.01 0.21 -0.04 2.12 2.34 2kbgA16 VAL 88 HG13 0.08 -0.00 -0.10 -0.04 0.97 0.91 2kbgA16 VAL 88 HG23 -0.00 -0.00 -0.08 -0.04 0.95 0.83 2kbgA16 TYR 89 H 0.26 0.56 0.29 -0.55 8.29 8.85 2kbgA16 TYR 89 HA 0.08 0.11 0.82 -0.75 4.56 4.81 2kbgA16 TYR 89 HB2 0.06 -0.06 -0.04 -0.04 3.06 2.97 2kbgA16 TYR 89 HB3 0.13 0.00 0.08 -0.04 2.98 3.15 2kbgA16 TYR 89 HD2 0.07 -0.01 -0.05 -0.04 7.15 7.12 2kbgA16 TYR 89 HE2 -0.58 0.01 -0.09 -0.04 6.85 6.15 2kbgA16 GLU 90 H -0.25 0.24 0.20 -0.55 8.60 8.24 2kbgA16 GLU 90 HA -0.14 0.11 0.94 -0.75 4.29 4.44 2kbgA16 GLU 90 HB2 -0.08 -0.01 -0.08 -0.04 2.09 1.88 2kbgA16 GLU 90 HB3 -0.01 0.01 -0.10 -0.04 1.99 1.85 2kbgA16 GLU 90 HG2 0.00 0.06 0.00 -0.04 2.34 2.37 2kbgA16 GLU 90 HG3 -0.06 0.01 0.16 -0.04 2.34 2.41 2kbgA16 PHE 91 H -0.37 0.36 0.11 -0.55 8.34 7.90 2kbgA16 PHE 91 HA -0.20 0.03 0.58 -0.75 4.62 4.28 2kbgA16 PHE 91 HB2 -0.19 0.06 0.06 -0.04 3.15 3.04 2kbgA16 PHE 91 HB3 -0.55 0.04 -0.26 -0.04 3.06 2.24 2kbgA16 PHE 91 HD2 -0.59 0.03 -0.23 -0.04 7.28 6.45 2kbgA16 PHE 91 HE2 -0.63 0.01 -0.13 -0.04 7.38 6.59 2kbgA16 PHE 91 HZ -0.34 -0.03 -0.09 -0.04 7.32 6.82 2kbgA16 SER 92 H -0.05 0.11 0.11 -0.55 8.46 8.09 2kbgA16 SER 92 HA -0.26 -0.09 0.65 -0.75 4.49 4.03 2kbgA16 SER 92 HB2 -0.04 0.18 -0.05 -0.04 3.95 4.01 2kbgA16 SER 92 HB3 -0.09 -0.06 0.06 -0.04 3.93 3.80 2kbgA16 MET 93 H -0.09 0.02 -0.02 -0.55 8.47 7.83 2kbgA16 MET 93 HA 0.06 0.13 0.69 -0.75 4.52 4.65 2kbgA16 MET 93 HB2 0.01 0.00 0.02 -0.04 2.15 2.14 2kbgA16 MET 93 HB3 -0.01 0.06 0.05 -0.04 2.03 2.09 2kbgA16 MET 93 HG2 -0.21 -0.25 -0.01 -0.04 2.63 2.12 2kbgA16 MET 93 HG3 -0.09 0.11 -0.04 -0.04 2.56 2.50 2kbgA16 MET 93 HE3 -0.32 0.12 0.01 -0.04 2.10 1.88 2kbgA16 PRO 94 HA 0.16 0.01 0.42 -0.51 4.44 4.52 2kbgA16 PRO 94 HB2 0.22 0.12 0.01 -0.04 2.28 2.59 2kbgA16 PRO 94 HB3 0.20 -0.06 0.09 -0.04 2.02 2.20 2kbgA16 PRO 94 HG2 0.60 0.06 -0.00 -0.04 2.03 2.65 2kbgA16 PRO 94 HG3 0.36 0.00 0.05 -0.04 2.03 2.41 2kbgA16 PRO 94 HD2 0.31 0.08 0.20 -0.04 3.68 4.24 2kbgA16 PRO 94 HD3 0.29 0.14 0.19 -0.04 3.65 4.23 2kbgA16 PRO 95 HA 0.17 -0.00 0.29 -0.51 4.44 4.39 2kbgA16 PRO 95 HB2 0.00 0.08 -0.03 -0.04 2.28 2.29 2kbgA16 PRO 95 HB3 0.05 -0.02 0.08 -0.04 2.02 2.09 2kbgA16 PRO 95 HG2 0.03 0.05 0.03 -0.04 2.03 2.09 2kbgA16 PRO 95 HG3 0.04 -0.01 0.06 -0.04 2.03 2.08 2kbgA16 PRO 95 HD2 0.11 0.07 0.20 -0.04 3.68 4.01 2kbgA16 PRO 95 HD3 0.09 0.12 0.17 -0.04 3.65 3.99 2kbgA16 LYS 96 H -0.00 -0.03 0.09 -0.55 8.42 7.92 2kbgA16 LYS 96 HA -1.42 0.03 0.35 -0.75 4.32 2.52 2kbgA16 LYS 96 HB2 -0.23 -0.12 0.15 -0.04 1.87 1.63 2kbgA16 LYS 96 HB3 -0.21 -0.03 0.06 -0.04 1.79 1.57 2kbgA16 LYS 96 HG2 -0.22 -0.06 -0.01 -0.04 1.46 1.12 2kbgA16 LYS 96 HG3 -0.48 0.32 -0.08 -0.04 1.46 1.18 2kbgA16 LYS 96 HD2 -0.31 -0.00 0.03 -0.04 1.69 1.37 2kbgA16 LYS 96 HD3 -1.15 -0.01 0.08 -0.04 1.68 0.56 2kbgA16 LYS 96 HE2 0.04 -0.08 0.06 -0.04 2.99 2.96 2kbgA16 LYS 96 HE3 -0.07 0.01 0.03 -0.04 2.99 2.92 2kbgA16 PRO 97 HA -0.24 0.07 0.44 -0.51 4.44 4.20 2kbgA16 PRO 97 HB2 -0.21 0.09 -0.15 -0.04 2.28 1.97 2kbgA16 PRO 97 HB3 -0.27 0.12 0.11 -0.04 2.02 1.93 2kbgA16 PRO 97 HG2 -0.42 -0.01 -0.01 -0.04 2.03 1.55 2kbgA16 PRO 97 HG3 -0.53 -0.03 0.03 -0.04 2.03 1.47 2kbgA16 PRO 97 HD2 -1.49 -0.04 0.19 -0.04 3.68 2.30 2kbgA16 PRO 97 HD3 -2.40 0.21 0.12 -0.04 3.65 1.54 2kbgA16 ASN 98 H -0.12 0.12 0.14 -0.55 8.53 8.13 2kbgA16 ASN 98 HA -0.10 0.18 0.59 -0.75 4.76 4.67 2kbgA16 ASN 98 HB2 -0.06 -0.07 0.27 -0.04 2.88 2.99 2kbgA16 ASN 98 HB3 -0.05 0.01 0.16 -0.04 2.79 2.87 2kbgA16 ASN 98 HD21 -0.03 -0.04 0.06 -0.04 7.03 6.97 2kbgA16 ASN 98 HD22 -0.04 0.02 0.02 -0.04 7.74 7.70 2kbgA16 ILE 99 H -0.05 0.11 0.16 -0.55 8.25 7.92 2kbgA16 ILE 99 HA -0.05 0.21 0.71 -0.75 4.18 4.29 2kbgA16 ILE 99 HB -0.03 0.01 0.13 -0.04 1.89 1.97 2kbgA16 ILE 99 HG12 -0.03 -0.05 0.10 -0.04 1.49 1.46 2kbgA16 ILE 99 HG13 -0.03 0.05 -0.19 -0.04 1.21 1.00 2kbgA16 ILE 99 HG23 -0.03 0.01 -0.03 -0.04 0.93 0.84 2kbgA16 ILE 99 HD13 -0.02 0.00 0.00 -0.04 0.88 0.83 2kbgA16 ILE 100 H -0.06 0.02 -0.11 -0.55 8.25 7.56 2kbgA16 ILE 100 HA -0.03 0.12 0.87 -0.75 4.18 4.39 2kbgA16 ILE 100 HB -0.02 -0.02 -0.07 -0.04 1.89 1.74 2kbgA16 ILE 100 HG12 -0.01 0.36 -0.15 -0.04 1.49 1.64 2kbgA16 ILE 100 HG13 -0.01 -0.08 0.06 -0.04 1.21 1.14 2kbgA16 ILE 100 HG23 -0.03 -0.01 0.07 -0.04 0.93 0.92 2kbgA16 ILE 100 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.81 2kbgA16 LYS 101 H -0.02 0.07 0.06 -0.55 8.42 7.97 2kbgA16 LYS 101 HA -0.05 0.16 0.47 -0.75 4.32 4.16 2kbgA16 LYS 101 HB2 0.01 0.00 0.07 -0.04 1.87 1.91 2kbgA16 LYS 101 HB3 0.05 -0.08 0.20 -0.04 1.79 1.92 2kbgA16 LYS 101 HG2 -0.03 0.07 -0.08 -0.04 1.46 1.38 2kbgA16 LYS 101 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.38 2kbgA16 LYS 101 HD2 0.04 -0.06 0.06 -0.04 1.69 1.69 2kbgA16 LYS 101 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 2kbgA16 LYS 101 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2kbgA16 LYS 101 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 2kbgA16 ASP 102 H 0.08 0.10 0.08 -0.55 8.40 8.11 2kbgA16 ASP 102 HA 0.07 0.28 0.28 -0.75 4.63 4.50 2kbgA16 ASP 102 HB2 0.01 0.04 -0.35 -0.04 2.71 2.38 2kbgA16 ASP 102 HB3 0.01 -0.00 0.09 -0.04 2.70 2.75