============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 7 1.000 4.067 2.063 9.944 -99.200 -91.000 TYR 9 0.840 2.093 2.471 3.079 -99.200 -91.000 TYR 13 0.840 -2.015 12.033 -10.590 -99.200 -91.000 PHE 15 1.000 -2.007 0.083 -11.033 -99.200 -91.000 TRP 56 1.040 5.048 -5.573 -6.815 -99.200 -91.000 TRP6 56 1.020 3.042 -5.713 -8.043 -99.200 -91.000 PHE 70 1.000 -0.278 -0.975 -1.490 -99.200 -91.000 TYR 74 0.840 4.108 2.816 -10.126 -99.200 -91.000 PHE 77 1.000 4.934 6.079 6.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kt1A5 MET 1 HA -0.01 -0.07 0.19 -0.75 4.52 3.88 2kt1A5 MET 1 HB2 -0.00 -0.03 -0.02 -0.04 2.15 2.06 2kt1A5 MET 1 HB3 -0.01 0.02 -0.10 -0.04 2.03 1.91 2kt1A5 MET 1 HG2 -0.00 0.00 0.02 -0.04 2.63 2.61 2kt1A5 MET 1 HG3 -0.00 -0.00 0.03 -0.04 2.56 2.54 2kt1A5 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 2kt1A5 ALA 2 H -0.01 0.11 0.06 -0.55 8.40 8.02 2kt1A5 ALA 2 HA -0.02 0.09 0.80 -0.75 4.34 4.46 2kt1A5 ALA 2 HB3 -0.02 0.00 0.12 -0.04 1.41 1.46 2kt1A5 GLY 3 H -0.02 0.17 0.15 -0.55 8.43 8.18 2kt1A5 GLY 3 HA2 -0.02 0.17 0.57 -0.51 4.01 4.23 2kt1A5 GLY 3 HA3 -0.02 0.03 0.35 -0.51 4.01 3.85 2kt1A5 PRO 4 HA -0.21 0.16 0.43 -0.51 4.44 4.31 2kt1A5 PRO 4 HB2 0.05 -0.01 0.20 -0.04 2.28 2.48 2kt1A5 PRO 4 HB3 0.07 0.07 0.14 -0.04 2.02 2.26 2kt1A5 PRO 4 HG2 0.05 0.01 0.00 -0.04 2.03 2.05 2kt1A5 PRO 4 HG3 0.08 0.05 0.08 -0.04 2.03 2.20 2kt1A5 PRO 4 HD2 -0.00 0.08 0.15 -0.04 3.68 3.87 2kt1A5 PRO 4 HD3 0.01 0.17 0.19 -0.04 3.65 3.97 2kt1A5 GLU 5 H -0.13 0.48 -0.65 -0.55 8.60 7.76 2kt1A5 GLU 5 HA -0.10 0.04 0.40 -0.75 4.29 3.88 2kt1A5 GLU 5 HB2 -0.08 0.09 0.08 -0.04 2.09 2.14 2kt1A5 GLU 5 HB3 -0.05 -0.08 0.06 -0.04 1.99 1.87 2kt1A5 GLU 5 HG2 -0.04 -0.02 -0.03 -0.04 2.34 2.21 2kt1A5 GLU 5 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 2kt1A5 GLY 6 H -0.29 0.20 -0.13 -0.55 8.43 7.66 2kt1A5 GLY 6 HA2 -0.13 0.11 1.07 -0.51 4.01 4.55 2kt1A5 GLY 6 HA3 -0.12 0.00 0.27 -0.51 4.01 3.65 2kt1A5 PHE 7 H 0.12 0.67 0.31 -0.55 8.34 8.89 2kt1A5 PHE 7 HA -0.03 0.17 0.96 -0.75 4.62 4.97 2kt1A5 PHE 7 HB2 0.19 0.04 0.01 -0.04 3.15 3.35 2kt1A5 PHE 7 HB3 0.05 0.04 -0.05 -0.04 3.06 3.05 2kt1A5 PHE 7 HD2 0.18 0.01 -0.20 -0.04 7.28 7.23 2kt1A5 PHE 7 HE2 0.11 -0.04 -0.05 -0.04 7.38 7.36 2kt1A5 PHE 7 HZ 0.05 -0.05 -0.01 -0.04 7.32 7.27 2kt1A5 GLN 8 H -0.14 0.67 0.32 -0.55 8.47 8.77 2kt1A5 GLN 8 HA 0.03 0.22 1.09 -0.75 4.36 4.95 2kt1A5 GLN 8 HB2 -0.18 -0.05 0.19 -0.04 2.15 2.07 2kt1A5 GLN 8 HB3 -0.08 0.03 0.03 -0.04 2.02 1.96 2kt1A5 GLN 8 HG2 -0.02 -0.03 -0.13 -0.04 2.40 2.18 2kt1A5 GLN 8 HG3 -0.05 0.01 -0.28 -0.04 2.39 2.03 2kt1A5 GLN 8 HE21 -0.03 -0.06 -0.08 -0.04 6.97 6.76 2kt1A5 GLN 8 HE22 -0.04 0.02 -0.05 -0.04 7.69 7.58 2kt1A5 TYR 9 H 0.19 0.73 0.41 -0.55 8.29 9.07 2kt1A5 TYR 9 HA -0.01 0.20 1.11 -0.75 4.56 5.11 2kt1A5 TYR 9 HB2 0.01 -0.05 0.05 -0.04 3.06 3.03 2kt1A5 TYR 9 HB3 0.04 0.03 0.02 -0.04 2.98 3.04 2kt1A5 TYR 9 HD2 0.19 0.08 -0.19 -0.04 7.15 7.19 2kt1A5 TYR 9 HE2 0.22 0.04 -0.10 -0.04 6.85 6.97 2kt1A5 ARG 10 H 0.11 0.62 0.30 -0.55 8.46 8.93 2kt1A5 ARG 10 HA -0.02 0.32 1.12 -0.75 4.34 5.02 2kt1A5 ARG 10 HB2 -0.04 -0.02 -0.21 -0.04 1.90 1.59 2kt1A5 ARG 10 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.73 2kt1A5 ARG 10 HG2 -0.04 0.04 -0.31 -0.04 1.67 1.31 2kt1A5 ARG 10 HG3 -0.04 0.06 -0.22 -0.04 1.67 1.43 2kt1A5 ARG 10 HD2 -0.05 -0.02 -0.12 -0.04 3.22 3.00 2kt1A5 ARG 10 HD3 -0.04 -0.04 -0.10 -0.04 3.22 2.99 2kt1A5 ALA 11 H -0.05 0.62 0.28 -0.55 8.40 8.70 2kt1A5 ALA 11 HA -0.04 0.09 0.70 -0.75 4.34 4.34 2kt1A5 ALA 11 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 2kt1A5 LEU 12 H 0.00 0.31 0.30 -0.55 8.37 8.44 2kt1A5 LEU 12 HA -0.14 0.06 0.47 -0.75 4.35 3.98 2kt1A5 LEU 12 HB2 0.13 -0.00 0.22 -0.04 1.64 1.95 2kt1A5 LEU 12 HB3 -0.04 -0.01 0.04 -0.04 1.64 1.59 2kt1A5 LEU 12 HG 0.03 0.07 0.13 -0.04 1.64 1.82 2kt1A5 LEU 12 HD13 0.10 0.01 -0.04 -0.04 0.93 0.95 2kt1A5 LEU 12 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2kt1A5 TYR 13 H 0.12 0.17 0.08 -0.55 8.29 8.10 2kt1A5 TYR 13 HA 0.01 0.18 0.82 -0.75 4.56 4.81 2kt1A5 TYR 13 HB2 0.02 -0.03 0.00 -0.04 3.06 3.02 2kt1A5 TYR 13 HB3 0.02 0.08 0.06 -0.04 2.98 3.10 2kt1A5 TYR 13 HD2 0.02 -0.01 -0.02 -0.04 7.15 7.09 2kt1A5 TYR 13 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.78 2kt1A5 PRO 14 HA 0.08 0.31 0.26 -0.51 4.44 4.57 2kt1A5 PRO 14 HB2 0.04 0.00 -0.02 -0.04 2.28 2.26 2kt1A5 PRO 14 HB3 0.04 0.01 0.16 -0.04 2.02 2.19 2kt1A5 PRO 14 HG2 0.08 0.01 0.11 -0.04 2.03 2.19 2kt1A5 PRO 14 HG3 0.07 0.04 0.10 -0.04 2.03 2.19 2kt1A5 PRO 14 HD2 0.27 0.08 0.20 -0.04 3.68 4.19 2kt1A5 PRO 14 HD3 0.10 0.13 0.18 -0.04 3.65 4.02 2kt1A5 PHE 15 H 0.13 0.47 0.33 -0.55 8.34 8.72 2kt1A5 PHE 15 HA -0.03 0.16 0.92 -0.75 4.62 4.91 2kt1A5 PHE 15 HB2 -0.06 0.10 -0.09 -0.04 3.15 3.06 2kt1A5 PHE 15 HB3 -0.04 -0.08 0.17 -0.04 3.06 3.08 2kt1A5 PHE 15 HD2 -0.08 0.09 -0.03 -0.04 7.28 7.22 2kt1A5 PHE 15 HE2 -0.06 -0.05 -0.07 -0.04 7.38 7.16 2kt1A5 PHE 15 HZ 0.01 -0.04 -0.07 -0.04 7.32 7.19 2kt1A5 ARG 16 H -0.51 0.26 0.15 -0.55 8.46 7.82 2kt1A5 ARG 16 HA -0.34 0.09 0.73 -0.75 4.34 4.06 2kt1A5 ARG 16 HB2 -0.13 0.03 -0.10 -0.04 1.90 1.66 2kt1A5 ARG 16 HB3 -0.18 -0.01 0.00 -0.04 1.80 1.58 2kt1A5 ARG 16 HG2 -0.14 0.15 -0.25 -0.04 1.67 1.39 2kt1A5 ARG 16 HG3 -0.11 -0.05 0.03 -0.04 1.67 1.51 2kt1A5 ARG 16 HD2 -0.06 0.02 -0.06 -0.04 3.22 3.08 2kt1A5 ARG 16 HD3 -0.06 -0.02 -0.05 -0.04 3.22 3.05 2kt1A5 ARG 17 H -0.24 0.15 0.04 -0.55 8.46 7.85 2kt1A5 ARG 17 HA -0.22 0.22 0.88 -0.75 4.34 4.47 2kt1A5 ARG 17 HB2 -0.04 0.02 -0.01 -0.04 1.90 1.83 2kt1A5 ARG 17 HB3 -0.00 0.26 0.09 -0.04 1.80 2.10 2kt1A5 ARG 17 HG2 0.12 0.06 0.08 -0.04 1.67 1.89 2kt1A5 ARG 17 HG3 0.03 -0.25 0.20 -0.04 1.67 1.62 2kt1A5 ARG 17 HD2 0.13 0.01 0.06 -0.04 3.22 3.38 2kt1A5 ARG 17 HD3 0.05 0.07 0.10 -0.04 3.22 3.40 2kt1A5 GLU 18 H -0.03 0.17 0.14 -0.55 8.60 8.33 2kt1A5 GLU 18 HA -0.03 0.14 0.54 -0.75 4.29 4.18 2kt1A5 GLU 18 HB2 0.01 -0.01 0.05 -0.04 2.09 2.10 2kt1A5 GLU 18 HB3 -0.01 0.03 0.13 -0.04 1.99 2.10 2kt1A5 GLU 18 HG2 -0.01 -0.04 0.09 -0.04 2.34 2.33 2kt1A5 GLU 18 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 2kt1A5 ARG 19 H 0.01 0.02 -0.36 -0.55 8.46 7.58 2kt1A5 ARG 19 HA 0.01 0.27 0.72 -0.75 4.34 4.59 2kt1A5 ARG 19 HB2 0.04 -0.05 0.04 -0.04 1.90 1.89 2kt1A5 ARG 19 HB3 0.03 -0.03 0.03 -0.04 1.80 1.79 2kt1A5 ARG 19 HG2 0.01 -0.05 -0.43 -0.04 1.67 1.16 2kt1A5 ARG 19 HG3 0.02 0.00 -0.05 -0.04 1.67 1.60 2kt1A5 ARG 19 HD2 0.01 0.18 0.17 -0.04 3.22 3.54 2kt1A5 ARG 19 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 2kt1A5 PRO 20 HA 0.04 0.06 0.33 -0.51 4.44 4.36 2kt1A5 PRO 20 HB2 0.03 0.09 0.10 -0.04 2.28 2.46 2kt1A5 PRO 20 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 2kt1A5 PRO 20 HG2 0.03 0.05 -0.02 -0.04 2.03 2.05 2kt1A5 PRO 20 HG3 0.02 0.06 0.05 -0.04 2.03 2.11 2kt1A5 PRO 20 HD2 0.02 0.09 0.18 -0.04 3.68 3.93 2kt1A5 PRO 20 HD3 0.01 0.19 0.11 -0.04 3.65 3.92 2kt1A5 GLU 21 H 0.06 -0.04 -0.73 -0.55 8.60 7.34 2kt1A5 GLU 21 HA 0.07 0.09 0.48 -0.75 4.29 4.18 2kt1A5 GLU 21 HB2 0.08 -0.01 -0.06 -0.04 2.09 2.06 2kt1A5 GLU 21 HB3 0.06 0.02 0.07 -0.04 1.99 2.09 2kt1A5 GLU 21 HG2 0.04 -0.10 -0.03 -0.04 2.34 2.21 2kt1A5 GLU 21 HG3 0.03 0.02 -0.00 -0.04 2.34 2.34 2kt1A5 ASP 22 H 0.15 0.10 -0.29 -0.55 8.40 7.81 2kt1A5 ASP 22 HA 0.32 0.27 0.60 -0.75 4.63 5.07 2kt1A5 ASP 22 HB2 0.22 -0.01 -0.02 -0.04 2.71 2.86 2kt1A5 ASP 22 HB3 0.40 -0.09 0.10 -0.04 2.70 3.07 2kt1A5 LEU 23 H 0.28 0.16 -0.08 -0.55 8.37 8.19 2kt1A5 LEU 23 HA 0.12 0.21 0.67 -0.75 4.35 4.59 2kt1A5 LEU 23 HB2 0.19 0.02 -0.45 -0.04 1.64 1.37 2kt1A5 LEU 23 HB3 0.16 -0.06 -0.15 -0.04 1.64 1.55 2kt1A5 LEU 23 HG 0.01 0.05 -0.41 -0.04 1.64 1.25 2kt1A5 LEU 23 HD13 0.06 -0.03 -0.26 -0.04 0.93 0.66 2kt1A5 LEU 23 HD23 -0.05 -0.00 -0.21 -0.04 0.89 0.59 2kt1A5 GLU 24 H 0.07 0.16 0.00 -0.55 8.60 8.28 2kt1A5 GLU 24 HA 0.07 0.29 0.62 -0.75 4.29 4.52 2kt1A5 GLU 24 HB2 0.02 -0.06 0.14 -0.04 2.09 2.15 2kt1A5 GLU 24 HB3 0.01 0.04 -0.02 -0.04 1.99 1.98 2kt1A5 GLU 24 HG2 -0.01 0.00 0.02 -0.04 2.34 2.32 2kt1A5 GLU 24 HG3 -0.05 0.04 0.13 -0.04 2.34 2.42 2kt1A5 LEU 25 H 0.17 0.43 0.41 -0.55 8.37 8.83 2kt1A5 LEU 25 HA 0.00 0.08 0.74 -0.75 4.35 4.41 2kt1A5 LEU 25 HB2 0.14 -0.01 0.16 -0.04 1.64 1.89 2kt1A5 LEU 25 HB3 0.00 0.00 0.00 -0.04 1.64 1.61 2kt1A5 LEU 25 HG 0.15 0.18 0.02 -0.04 1.64 1.95 2kt1A5 LEU 25 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.70 2kt1A5 LEU 25 HD23 -0.16 -0.01 -0.24 -0.04 0.89 0.43 2kt1A5 LEU 26 H -0.01 0.10 0.10 -0.55 8.37 8.02 2kt1A5 LEU 26 HA 0.01 0.21 0.82 -0.75 4.35 4.64 2kt1A5 LEU 26 HB2 -0.01 -0.12 0.01 -0.04 1.64 1.48 2kt1A5 LEU 26 HB3 -0.01 0.12 -0.11 -0.04 1.64 1.61 2kt1A5 LEU 26 HG -0.00 -0.01 -0.08 -0.04 1.64 1.50 2kt1A5 LEU 26 HD13 0.00 0.03 -0.02 -0.04 0.93 0.90 2kt1A5 LEU 26 HD23 0.00 0.01 -0.42 -0.04 0.89 0.44 2kt1A5 PRO 27 HA -0.08 0.15 0.03 -0.51 4.44 4.03 2kt1A5 PRO 27 HB2 -0.07 0.05 0.11 -0.04 2.28 2.33 2kt1A5 PRO 27 HB3 -0.01 -0.01 0.17 -0.04 2.02 2.13 2kt1A5 PRO 27 HG2 -0.01 0.03 0.12 -0.04 2.03 2.13 2kt1A5 PRO 27 HG3 0.02 0.03 0.11 -0.04 2.03 2.14 2kt1A5 PRO 27 HD2 0.00 0.06 0.14 -0.04 3.68 3.85 2kt1A5 PRO 27 HD3 0.03 0.12 0.16 -0.04 3.65 3.91 2kt1A5 GLY 28 H -0.10 0.61 0.33 -0.55 8.43 8.73 2kt1A5 GLY 28 HA2 -0.08 0.02 0.37 -0.51 4.01 3.81 2kt1A5 GLY 28 HA3 -0.07 0.03 0.59 -0.51 4.01 4.04 2kt1A5 ASP 29 H -0.05 0.36 0.14 -0.55 8.40 8.30 2kt1A5 ASP 29 HA -0.03 0.21 0.84 -0.75 4.63 4.89 2kt1A5 ASP 29 HB2 -0.03 0.05 -0.15 -0.04 2.71 2.54 2kt1A5 ASP 29 HB3 -0.04 -0.06 0.06 -0.04 2.70 2.62 2kt1A5 VAL 30 H -0.03 0.12 0.20 -0.55 8.24 7.98 2kt1A5 VAL 30 HA -0.02 0.37 0.96 -0.75 4.13 4.68 2kt1A5 VAL 30 HB -0.02 -0.08 0.15 -0.04 2.12 2.13 2kt1A5 VAL 30 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 2kt1A5 VAL 30 HG23 -0.03 0.02 -0.04 -0.04 0.95 0.85 2kt1A5 LEU 31 H 0.01 0.80 0.33 -0.55 8.37 8.97 2kt1A5 LEU 31 HA -0.02 0.16 1.07 -0.75 4.35 4.81 2kt1A5 LEU 31 HB2 -0.07 -0.05 0.01 -0.04 1.64 1.48 2kt1A5 LEU 31 HB3 -0.14 0.04 -0.18 -0.04 1.64 1.32 2kt1A5 LEU 31 HG -0.18 -0.03 -0.17 -0.04 1.64 1.21 2kt1A5 LEU 31 HD13 -0.13 -0.05 -0.35 -0.04 0.93 0.35 2kt1A5 LEU 31 HD23 -0.85 0.02 -0.21 -0.04 0.89 -0.20 2kt1A5 VAL 32 H 0.05 0.61 0.33 -0.55 8.24 8.68 2kt1A5 VAL 32 HA 0.13 0.24 0.95 -0.75 4.13 4.69 2kt1A5 VAL 32 HB 0.06 -0.01 0.20 -0.04 2.12 2.32 2kt1A5 VAL 32 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.86 2kt1A5 VAL 32 HG23 0.03 0.01 -0.04 -0.04 0.95 0.90 2kt1A5 VAL 33 H 0.26 0.69 0.33 -0.55 8.24 8.98 2kt1A5 VAL 33 HA 0.18 0.11 0.99 -0.75 4.13 4.66 2kt1A5 VAL 33 HB 0.60 -0.02 0.07 -0.04 2.12 2.73 2kt1A5 VAL 33 HG13 0.17 0.05 -0.10 -0.04 0.97 1.05 2kt1A5 VAL 33 HG23 0.30 -0.00 -0.30 -0.04 0.95 0.91 2kt1A5 SER 34 H 0.11 0.17 0.19 -0.55 8.46 8.39 2kt1A5 SER 34 HA 0.05 0.17 1.03 -0.75 4.49 4.99 2kt1A5 SER 34 HB2 0.05 -0.02 0.14 -0.04 3.95 4.08 2kt1A5 SER 34 HB3 0.02 0.00 0.17 -0.04 3.93 4.08 2kt1A5 ARG 35 H 0.03 0.94 0.46 -0.55 8.46 9.34 2kt1A5 ARG 35 HA 0.15 0.03 0.51 -0.75 4.34 4.27 2kt1A5 ARG 35 HB2 0.05 0.04 0.16 -0.04 1.90 2.12 2kt1A5 ARG 35 HB3 0.10 -0.04 0.11 -0.04 1.80 1.93 2kt1A5 ARG 35 HG2 0.37 -0.06 -0.00 -0.04 1.67 1.94 2kt1A5 ARG 35 HG3 0.06 0.22 0.06 -0.04 1.67 1.97 2kt1A5 ARG 35 HD2 0.19 -0.06 -0.02 -0.04 3.22 3.29 2kt1A5 ARG 35 HD3 0.45 0.03 -0.02 -0.04 3.22 3.64 2kt1A5 ALA 36 H 0.04 0.10 -0.22 -0.55 8.40 7.78 2kt1A5 ALA 36 HA 0.03 0.09 0.42 -0.75 4.34 4.13 2kt1A5 ALA 36 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 2kt1A5 ALA 37 H 0.06 0.24 -0.32 -0.55 8.40 7.83 2kt1A5 ALA 37 HA 0.03 0.15 0.75 -0.75 4.34 4.52 2kt1A5 ALA 37 HB3 0.05 0.04 0.10 -0.04 1.41 1.55 2kt1A5 LEU 38 H 0.08 0.19 0.03 -0.55 8.37 8.11 2kt1A5 LEU 38 HA 0.04 0.08 0.34 -0.75 4.35 4.05 2kt1A5 LEU 38 HB2 0.11 -0.00 0.17 -0.04 1.64 1.88 2kt1A5 LEU 38 HB3 0.07 -0.02 0.03 -0.04 1.64 1.68 2kt1A5 LEU 38 HG 0.15 0.14 -0.01 -0.04 1.64 1.87 2kt1A5 LEU 38 HD13 0.28 -0.01 -0.11 -0.04 0.93 1.05 2kt1A5 LEU 38 HD23 0.05 0.00 -0.07 -0.04 0.89 0.84 2kt1A5 GLN 39 H 0.05 0.71 -0.15 -0.55 8.47 8.54 2kt1A5 GLN 39 HA 0.03 0.04 0.48 -0.75 4.36 4.16 2kt1A5 GLN 39 HB2 0.03 0.07 0.04 -0.04 2.15 2.25 2kt1A5 GLN 39 HB3 0.02 -0.00 0.02 -0.04 2.02 2.02 2kt1A5 GLN 39 HG2 0.05 0.16 0.05 -0.04 2.40 2.62 2kt1A5 GLN 39 HG3 0.03 -0.04 -0.03 -0.04 2.39 2.31 2kt1A5 GLN 39 HE21 0.03 0.00 -0.01 -0.04 6.97 6.95 2kt1A5 GLN 39 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.66 2kt1A5 ALA 40 H 0.03 0.20 -0.34 -0.55 8.40 7.74 2kt1A5 ALA 40 HA 0.01 0.05 0.49 -0.75 4.34 4.13 2kt1A5 ALA 40 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 2kt1A5 LEU 41 H 0.02 0.36 -0.21 -0.55 8.37 8.00 2kt1A5 LEU 41 HA 0.01 0.05 0.50 -0.75 4.35 4.16 2kt1A5 LEU 41 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 2kt1A5 LEU 41 HB3 0.00 -0.00 0.02 -0.04 1.64 1.62 2kt1A5 LEU 41 HG 0.01 0.23 -0.03 -0.04 1.64 1.81 2kt1A5 LEU 41 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.81 2kt1A5 LEU 41 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 2kt1A5 GLY 42 H 0.01 0.19 -0.41 -0.55 8.43 7.68 2kt1A5 GLY 42 HA2 0.01 0.05 0.26 -0.51 4.01 3.82 2kt1A5 GLY 42 HA3 0.00 0.11 0.65 -0.51 4.01 4.26 2kt1A5 VAL 43 H 0.01 0.37 0.08 -0.55 8.24 8.16 2kt1A5 VAL 43 HA -0.01 0.09 0.49 -0.75 4.13 3.95 2kt1A5 VAL 43 HB 0.02 -0.07 -0.01 -0.04 2.12 2.02 2kt1A5 VAL 43 HG13 -0.02 0.02 -0.19 -0.04 0.97 0.74 2kt1A5 VAL 43 HG23 0.00 0.05 -0.04 -0.04 0.95 0.92 2kt1A5 ALA 44 H -0.01 0.15 0.12 -0.55 8.40 8.11 2kt1A5 ALA 44 HA -0.00 0.11 0.50 -0.75 4.34 4.19 2kt1A5 ALA 44 HB3 -0.02 0.03 0.03 -0.04 1.41 1.42 2kt1A5 GLU 45 H -0.00 0.16 0.13 -0.55 8.60 8.34 2kt1A5 GLU 45 HA -0.00 -0.02 0.43 -0.75 4.29 3.94 2kt1A5 GLU 45 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 2kt1A5 GLU 45 HB3 -0.00 0.02 0.15 -0.04 1.99 2.12 2kt1A5 GLU 45 HG2 0.01 0.03 -0.01 -0.04 2.34 2.32 2kt1A5 GLU 45 HG3 -0.00 0.03 -0.22 -0.04 2.34 2.10 2kt1A5 GLY 46 H -0.06 0.09 0.22 -0.55 8.43 8.13 2kt1A5 GLY 46 HA2 -0.10 -0.00 0.33 -0.51 4.01 3.73 2kt1A5 GLY 46 HA3 -0.06 0.23 0.72 -0.51 4.01 4.39 2kt1A5 GLY 47 H -0.08 0.41 -0.04 -0.55 8.43 8.17 2kt1A5 GLY 47 HA2 -0.10 0.21 0.70 -0.51 4.01 4.30 2kt1A5 GLY 47 HA3 -0.07 0.09 0.22 -0.51 4.01 3.74 2kt1A5 GLU 48 H -0.18 0.05 0.00 -0.55 8.60 7.93 2kt1A5 GLU 48 HA -0.14 0.10 0.23 -0.75 4.29 3.73 2kt1A5 GLU 48 HB2 -0.43 0.06 -0.05 -0.04 2.09 1.63 2kt1A5 GLU 48 HB3 -0.17 0.01 0.02 -0.04 1.99 1.81 2kt1A5 GLU 48 HG2 -1.05 0.09 -0.25 -0.04 2.34 1.10 2kt1A5 GLU 48 HG3 -0.89 0.07 -0.07 -0.04 2.34 1.41 2kt1A5 ARG 49 H -0.49 0.02 -0.47 -0.55 8.46 6.97 2kt1A5 ARG 49 HA -1.98 0.07 0.30 -0.75 4.34 1.98 2kt1A5 ARG 49 HB2 -0.36 0.05 0.05 -0.04 1.90 1.60 2kt1A5 ARG 49 HB3 -0.54 -0.05 0.00 -0.04 1.80 1.17 2kt1A5 ARG 49 HG2 -0.26 -0.11 -0.28 -0.04 1.67 0.97 2kt1A5 ARG 49 HG3 -0.20 0.07 -0.25 -0.04 1.67 1.24 2kt1A5 ARG 49 HD2 -0.11 -0.00 -0.03 -0.04 3.22 3.04 2kt1A5 ARG 49 HD3 -0.14 -0.09 -0.01 -0.04 3.22 2.95 2kt1A5 CYS 50 H -0.25 0.32 -0.86 -0.55 8.50 7.16 2kt1A5 CYS 50 HA -0.06 0.19 0.73 -0.75 4.58 4.68 2kt1A5 CYS 50 HB2 -0.09 0.04 0.14 -0.04 2.97 3.01 2kt1A5 CYS 50 HB3 -0.06 -0.08 0.09 -0.04 2.97 2.87 2kt1A5 PRO 51 HA -0.02 0.04 0.26 -0.51 4.44 4.21 2kt1A5 PRO 51 HB2 -0.04 -0.09 -0.04 -0.04 2.28 2.07 2kt1A5 PRO 51 HB3 0.06 0.02 0.04 -0.04 2.02 2.09 2kt1A5 PRO 51 HG2 0.08 0.20 0.05 -0.04 2.03 2.32 2kt1A5 PRO 51 HG3 0.37 0.03 -0.09 -0.04 2.03 2.30 2kt1A5 PRO 51 HD2 0.07 0.13 0.10 -0.04 3.68 3.93 2kt1A5 PRO 51 HD3 0.19 0.25 -0.09 -0.04 3.65 3.96 2kt1A5 GLN 52 H -0.04 0.20 -0.45 -0.55 8.47 7.63 2kt1A5 GLN 52 HA -0.12 -0.04 0.30 -0.75 4.36 3.74 2kt1A5 GLN 52 HB2 -0.10 0.01 0.04 -0.04 2.15 2.06 2kt1A5 GLN 52 HB3 -0.10 0.07 0.04 -0.04 2.02 1.98 2kt1A5 GLN 52 HG2 -0.05 -0.07 -0.09 -0.04 2.40 2.15 2kt1A5 GLN 52 HG3 -0.05 0.06 -0.25 -0.04 2.39 2.11 2kt1A5 GLN 52 HE21 -0.05 -0.00 -0.07 -0.04 6.97 6.81 2kt1A5 GLN 52 HE22 -0.04 -0.00 -0.02 -0.04 7.69 7.59 2kt1A5 SER 53 H -0.06 0.49 -0.36 -0.55 8.46 7.98 2kt1A5 SER 53 HA -0.04 0.04 0.43 -0.75 4.49 4.18 2kt1A5 SER 53 HB2 -0.05 -0.05 0.11 -0.04 3.95 3.91 2kt1A5 SER 53 HB3 -0.06 0.17 0.15 -0.04 3.93 4.15 2kt1A5 VAL 54 H -0.05 0.17 -0.18 -0.55 8.24 7.63 2kt1A5 VAL 54 HA -0.02 0.09 0.44 -0.75 4.13 3.89 2kt1A5 VAL 54 HB -0.07 0.02 -0.04 -0.04 2.12 1.99 2kt1A5 VAL 54 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.71 2kt1A5 VAL 54 HG23 -0.04 -0.00 -0.12 -0.04 0.95 0.75 2kt1A5 GLY 55 H -0.07 0.48 -0.08 -0.55 8.43 8.22 2kt1A5 GLY 55 HA2 -0.04 -0.01 0.28 -0.51 4.01 3.73 2kt1A5 GLY 55 HA3 0.13 0.20 0.81 -0.51 4.01 4.64 2kt1A5 TRP 56 H 0.25 0.33 -0.03 -0.55 7.97 7.97 2kt1A5 TRP 56 HA -0.19 0.24 0.79 -0.75 4.62 4.71 2kt1A5 TRP 56 HB2 -0.07 0.03 0.07 -0.04 3.23 3.22 2kt1A5 TRP 56 HB3 -0.09 0.00 -0.20 -0.04 3.23 2.90 2kt1A5 TRP 56 HD1 -0.04 -0.02 -0.15 -0.04 7.22 6.97 2kt1A5 TRP 56 HE1 0.01 0.00 -0.07 -0.04 10.20 10.10 2kt1A5 TRP 56 HE3 -0.01 0.04 -0.31 -0.04 7.59 7.27 2kt1A5 TRP 56 HZ2 0.07 -0.02 -0.03 -0.04 7.44 7.42 2kt1A5 TRP 56 HZ3 0.08 0.06 0.00 -0.04 7.13 7.23 2kt1A5 TRP 56 HH2 0.11 -0.05 -0.02 -0.04 7.19 7.19 2kt1A5 MET 57 H -0.53 0.53 0.18 -0.55 8.47 8.10 2kt1A5 MET 57 HA -0.12 0.24 0.87 -0.75 4.52 4.76 2kt1A5 MET 57 HB2 -0.66 -0.02 -0.02 -0.04 2.15 1.40 2kt1A5 MET 57 HB3 -0.22 0.04 -0.07 -0.04 2.03 1.74 2kt1A5 MET 57 HG2 -0.15 -0.04 -0.14 -0.04 2.63 2.26 2kt1A5 MET 57 HG3 -0.10 0.10 -0.22 -0.04 2.56 2.29 2kt1A5 MET 57 HE3 -0.41 0.01 -0.02 -0.04 2.10 1.64 2kt1A5 PRO 58 HA 0.05 0.29 0.60 -0.51 4.44 4.87 2kt1A5 PRO 58 HB2 0.06 0.01 -0.05 -0.04 2.28 2.26 2kt1A5 PRO 58 HB3 0.05 0.02 -0.04 -0.04 2.02 2.00 2kt1A5 PRO 58 HG2 0.03 -0.05 0.11 -0.04 2.03 2.08 2kt1A5 PRO 58 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 2kt1A5 PRO 58 HD2 -0.04 0.05 0.17 -0.04 3.68 3.82 2kt1A5 PRO 58 HD3 -0.01 0.21 0.10 -0.04 3.65 3.91 2kt1A5 GLY 59 H 0.27 0.60 0.37 -0.55 8.43 9.12 2kt1A5 GLY 59 HA2 0.18 0.12 0.80 -0.51 4.01 4.60 2kt1A5 GLY 59 HA3 0.43 0.01 0.19 -0.51 4.01 4.12 2kt1A5 LEU 60 H 0.12 0.59 0.28 -0.55 8.37 8.82 2kt1A5 LEU 60 HA 0.06 0.30 0.96 -0.75 4.35 4.91 2kt1A5 LEU 60 HB2 0.06 -0.02 0.03 -0.04 1.64 1.67 2kt1A5 LEU 60 HB3 0.06 -0.03 0.21 -0.04 1.64 1.83 2kt1A5 LEU 60 HG 0.03 -0.03 -0.38 -0.04 1.64 1.21 2kt1A5 LEU 60 HD13 0.03 0.06 -0.21 -0.04 0.93 0.78 2kt1A5 LEU 60 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.81 2kt1A5 ASN 61 H 0.02 0.68 0.23 -0.55 8.53 8.91 2kt1A5 ASN 61 HA -0.04 0.11 0.82 -0.75 4.76 4.89 2kt1A5 ASN 61 HB2 -0.04 0.11 0.02 -0.04 2.88 2.93 2kt1A5 ASN 61 HB3 -0.00 -0.04 0.22 -0.04 2.79 2.93 2kt1A5 ASN 61 HD21 -0.08 0.06 -0.05 -0.04 7.03 6.92 2kt1A5 ASN 61 HD22 -0.04 -0.07 0.00 -0.04 7.74 7.60 2kt1A5 GLU 62 H -0.01 0.54 0.38 -0.55 8.60 8.96 2kt1A5 GLU 62 HA 0.00 0.08 0.30 -0.75 4.29 3.92 2kt1A5 GLU 62 HB2 -0.01 0.04 0.24 -0.04 2.09 2.32 2kt1A5 GLU 62 HB3 -0.00 0.01 0.07 -0.04 1.99 2.03 2kt1A5 GLU 62 HG2 0.01 0.01 0.11 -0.04 2.34 2.42 2kt1A5 GLU 62 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.29 2kt1A5 ARG 63 H -0.01 0.05 -0.12 -0.55 8.46 7.82 2kt1A5 ARG 63 HA -0.01 0.11 0.42 -0.75 4.34 4.12 2kt1A5 ARG 63 HB2 -0.01 -0.04 0.09 -0.04 1.90 1.89 2kt1A5 ARG 63 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.76 2kt1A5 ARG 63 HG2 -0.01 -0.01 -0.07 -0.04 1.67 1.55 2kt1A5 ARG 63 HG3 -0.00 0.05 -0.10 -0.04 1.67 1.57 2kt1A5 ARG 63 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2kt1A5 ARG 63 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.17 2kt1A5 THR 64 H -0.00 0.01 -0.15 -0.55 8.28 7.59 2kt1A5 THR 64 HA 0.00 0.20 0.59 -0.75 4.39 4.43 2kt1A5 THR 64 HB 0.01 0.04 0.07 -0.04 4.32 4.39 2kt1A5 THR 64 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.10 2kt1A5 ARG 65 H 0.01 0.36 -0.05 -0.55 8.46 8.23 2kt1A5 ARG 65 HA 0.01 0.05 0.28 -0.75 4.34 3.94 2kt1A5 ARG 65 HB2 0.01 0.29 0.16 -0.04 1.90 2.32 2kt1A5 ARG 65 HB3 0.01 -0.08 0.23 -0.04 1.80 1.93 2kt1A5 ARG 65 HG2 0.01 -0.04 -0.02 -0.04 1.67 1.58 2kt1A5 ARG 65 HG3 0.01 -0.05 0.01 -0.04 1.67 1.61 2kt1A5 ARG 65 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.08 2kt1A5 ARG 65 HD3 0.01 0.07 -0.26 -0.04 3.22 2.99 2kt1A5 GLN 66 H 0.02 -0.06 -0.21 -0.55 8.47 7.68 2kt1A5 GLN 66 HA 0.03 0.14 0.65 -0.75 4.36 4.43 2kt1A5 GLN 66 HB2 0.03 -0.09 0.07 -0.04 2.15 2.12 2kt1A5 GLN 66 HB3 0.04 0.14 0.06 -0.04 2.02 2.22 2kt1A5 GLN 66 HG2 0.02 0.05 0.00 -0.04 2.40 2.43 2kt1A5 GLN 66 HG3 0.02 0.02 -0.12 -0.04 2.39 2.26 2kt1A5 GLN 66 HE21 0.01 -0.02 0.01 -0.04 6.97 6.92 2kt1A5 GLN 66 HE22 0.01 0.05 0.00 -0.04 7.69 7.71 2kt1A5 ARG 67 H 0.05 0.16 0.23 -0.55 8.46 8.35 2kt1A5 ARG 67 HA 0.08 0.29 1.02 -0.75 4.34 4.98 2kt1A5 ARG 67 HB2 0.05 -0.01 0.09 -0.04 1.90 1.99 2kt1A5 ARG 67 HB3 0.07 -0.02 0.04 -0.04 1.80 1.84 2kt1A5 ARG 67 HG2 0.05 0.00 -0.12 -0.04 1.67 1.57 2kt1A5 ARG 67 HG3 0.04 0.04 -0.12 -0.04 1.67 1.59 2kt1A5 ARG 67 HD2 0.04 -0.00 -0.04 -0.04 3.22 3.17 2kt1A5 ARG 67 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.20 2kt1A5 GLY 68 H 0.13 0.32 0.25 -0.55 8.43 8.59 2kt1A5 GLY 68 HA2 0.12 0.05 0.29 -0.51 4.01 3.96 2kt1A5 GLY 68 HA3 0.15 0.30 0.24 -0.51 4.01 4.19 2kt1A5 ASP 69 H 0.18 0.38 0.11 -0.55 8.40 8.52 2kt1A5 ASP 69 HA 0.07 0.12 0.47 -0.75 4.63 4.54 2kt1A5 ASP 69 HB2 0.31 0.03 0.09 -0.04 2.71 3.10 2kt1A5 ASP 69 HB3 0.28 0.00 -0.23 -0.04 2.70 2.71 2kt1A5 PHE 70 H -0.30 0.62 0.20 -0.55 8.34 8.31 2kt1A5 PHE 70 HA -0.21 0.15 0.80 -0.75 4.62 4.60 2kt1A5 PHE 70 HB2 -0.20 0.05 -0.09 -0.04 3.15 2.87 2kt1A5 PHE 70 HB3 -0.05 -0.02 -0.15 -0.04 3.06 2.80 2kt1A5 PHE 70 HD2 -0.13 0.06 -0.26 -0.04 7.28 6.91 2kt1A5 PHE 70 HE2 -0.22 -0.05 -0.19 -0.04 7.38 6.87 2kt1A5 PHE 70 HZ -0.46 -0.03 -0.20 -0.04 7.32 6.60 2kt1A5 PRO 71 HA -1.10 0.25 0.60 -0.51 4.44 3.68 2kt1A5 PRO 71 HB2 -0.33 -0.05 0.08 -0.04 2.28 1.94 2kt1A5 PRO 71 HB3 -1.22 0.06 0.07 -0.04 2.02 0.89 2kt1A5 PRO 71 HG2 -0.36 0.00 0.13 -0.04 2.03 1.77 2kt1A5 PRO 71 HG3 -0.55 0.05 0.08 -0.04 2.03 1.56 2kt1A5 PRO 71 HD2 -0.37 0.08 0.19 -0.04 3.68 3.54 2kt1A5 PRO 71 HD3 -1.19 0.18 0.16 -0.04 3.65 2.75 2kt1A5 GLY 72 H -0.39 0.85 0.39 -0.55 8.43 8.72 2kt1A5 GLY 72 HA2 0.04 0.03 0.14 -0.51 4.01 3.72 2kt1A5 GLY 72 HA3 -0.16 0.05 0.18 -0.51 4.01 3.57 2kt1A5 THR 73 H -0.31 0.12 -0.47 -0.55 8.28 7.08 2kt1A5 THR 73 HA -0.20 0.01 0.37 -0.75 4.39 3.81 2kt1A5 THR 73 HB -0.81 0.00 -0.01 -0.04 4.32 3.46 2kt1A5 THR 73 HG23 -0.38 0.00 -0.01 -0.04 1.22 0.79 2kt1A5 TYR 74 H -0.21 0.39 -0.40 -0.55 8.29 7.52 2kt1A5 TYR 74 HA -0.05 0.15 0.65 -0.75 4.56 4.56 2kt1A5 TYR 74 HB2 -0.25 0.08 0.05 -0.04 3.06 2.90 2kt1A5 TYR 74 HB3 -0.12 -0.05 0.15 -0.04 2.98 2.92 2kt1A5 TYR 74 HD2 -0.22 0.07 0.00 -0.04 7.15 6.97 2kt1A5 TYR 74 HE2 -0.11 -0.01 -0.03 -0.04 6.85 6.67 2kt1A5 VAL 75 H 0.01 0.49 -0.31 -0.55 8.24 7.87 2kt1A5 VAL 75 HA 0.04 0.11 0.92 -0.75 4.13 4.45 2kt1A5 VAL 75 HB 0.06 -0.02 -0.09 -0.04 2.12 2.03 2kt1A5 VAL 75 HG13 -0.11 -0.04 -0.26 -0.04 0.97 0.52 2kt1A5 VAL 75 HG23 0.16 -0.02 -0.11 -0.04 0.95 0.94 2kt1A5 GLU 76 H 0.06 0.52 0.31 -0.55 8.60 8.95 2kt1A5 GLU 76 HA 0.10 0.19 0.87 -0.75 4.29 4.70 2kt1A5 GLU 76 HB2 0.04 0.04 0.07 -0.04 2.09 2.21 2kt1A5 GLU 76 HB3 0.04 0.00 0.04 -0.04 1.99 2.03 2kt1A5 GLU 76 HG2 0.01 0.11 0.11 -0.04 2.34 2.52 2kt1A5 GLU 76 HG3 0.00 -0.06 -0.20 -0.04 2.34 2.03 2kt1A5 PHE 77 H 0.18 0.19 0.18 -0.55 8.34 8.34 2kt1A5 PHE 77 HA -0.20 0.08 0.83 -0.75 4.62 4.57 2kt1A5 PHE 77 HB2 -0.05 0.02 0.03 -0.04 3.15 3.11 2kt1A5 PHE 77 HB3 -0.07 0.07 0.22 -0.04 3.06 3.24 2kt1A5 PHE 77 HD2 -0.48 0.02 -0.10 -0.04 7.28 6.69 2kt1A5 PHE 77 HE2 -0.37 -0.03 -0.15 -0.04 7.38 6.78 2kt1A5 PHE 77 HZ -0.21 -0.04 -0.17 -0.04 7.32 6.85 2kt1A5 LEU 78 H -0.53 0.52 0.37 -0.55 8.37 8.19 2kt1A5 LEU 78 HA -0.22 0.07 0.57 -0.75 4.35 4.02 2kt1A5 LEU 78 HB2 -0.30 0.01 0.17 -0.04 1.64 1.49 2kt1A5 LEU 78 HB3 -0.18 -0.02 -0.01 -0.04 1.64 1.39 2kt1A5 LEU 78 HG -0.13 -0.02 -0.26 -0.04 1.64 1.18 2kt1A5 LEU 78 HD13 -0.08 -0.02 -0.19 -0.04 0.93 0.61 2kt1A5 LEU 78 HD23 -0.08 -0.00 -0.16 -0.04 0.89 0.60 2kt1A5 GLY 79 H -0.69 0.26 0.30 -0.55 8.43 7.76 2kt1A5 GLY 79 HA2 -0.47 0.04 0.36 -0.51 4.01 3.43 2kt1A5 GLY 79 HA3 -0.20 0.13 0.41 -0.51 4.01 3.83 2kt1A5 PRO 80 HA 0.02 0.15 0.68 -0.51 4.44 4.78 2kt1A5 PRO 80 HB2 -0.01 0.14 -0.02 -0.04 2.28 2.34 2kt1A5 PRO 80 HB3 -0.09 -0.02 0.17 -0.04 2.02 2.04 2kt1A5 PRO 80 HG2 0.12 0.05 0.07 -0.04 2.03 2.22 2kt1A5 PRO 80 HG3 0.41 -0.01 0.08 -0.04 2.03 2.48 2kt1A5 PRO 80 HD2 0.04 0.14 0.17 -0.04 3.68 3.98 2kt1A5 PRO 80 HD3 0.13 0.11 0.24 -0.04 3.65 4.09 2kt1A5 LEU 81 H -0.16 0.50 0.25 -0.55 8.37 8.41 2kt1A5 LEU 81 HA -0.05 0.09 0.52 -0.75 4.35 4.15 2kt1A5 LEU 81 HB2 -0.09 -0.04 0.07 -0.04 1.64 1.54 2kt1A5 LEU 81 HB3 -0.05 -0.03 -0.02 -0.04 1.64 1.50 2kt1A5 LEU 81 HG -0.07 -0.00 -0.43 -0.04 1.64 1.10 2kt1A5 LEU 81 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 2kt1A5 LEU 81 HD23 -0.02 0.02 -0.14 -0.04 0.89 0.71 2kt1A5 GLU 82 H -0.03 0.15 0.04 -0.55 8.60 8.21 2kt1A5 GLU 82 HA -0.03 0.14 0.28 -0.75 4.29 3.93 2kt1A5 GLU 82 HB2 -0.02 0.19 -0.25 -0.04 2.09 1.97 2kt1A5 GLU 82 HB3 -0.02 -0.00 -0.07 -0.04 1.99 1.85 2kt1A5 GLU 82 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 2kt1A5 GLU 82 HG3 -0.02 0.03 0.07 -0.04 2.34 2.38