============================================================================= 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 4.246 1.398 10.207 -99.200 -91.000 TYR 9 0.840 2.432 2.359 3.325 -99.200 -91.000 TYR 13 0.840 0.609 10.315 -10.139 -99.200 -91.000 PHE 15 1.000 -1.194 0.197 -11.420 -99.200 -91.000 TRP 56 1.040 4.755 -6.470 -6.378 -99.200 -91.000 TRP6 56 1.020 2.627 -6.520 -7.394 -99.200 -91.000 PHE 70 1.000 -0.347 -0.826 -1.140 -99.200 -91.000 TYR 74 0.840 1.771 2.989 -9.957 -99.200 -91.000 PHE 77 1.000 5.324 5.815 6.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kt1A18 MET 1 HA -0.01 -0.11 0.21 -0.75 4.52 3.86 2kt1A18 MET 1 HB2 -0.00 -0.02 0.02 -0.04 2.15 2.11 2kt1A18 MET 1 HB3 -0.01 0.06 0.00 -0.04 2.03 2.04 2kt1A18 MET 1 HG2 -0.00 -0.02 0.04 -0.04 2.63 2.61 2kt1A18 MET 1 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.54 2kt1A18 MET 1 HE3 -0.00 0.01 0.00 -0.04 2.10 2.07 2kt1A18 ALA 2 H -0.01 0.04 0.07 -0.55 8.40 7.95 2kt1A18 ALA 2 HA -0.01 0.25 0.85 -0.75 4.34 4.67 2kt1A18 ALA 2 HB3 -0.02 -0.03 0.05 -0.04 1.41 1.37 2kt1A18 GLY 3 H -0.03 0.05 0.07 -0.55 8.43 7.98 2kt1A18 GLY 3 HA2 -0.03 0.04 0.35 -0.51 4.01 3.86 2kt1A18 GLY 3 HA3 -0.03 0.21 0.64 -0.51 4.01 4.32 2kt1A18 PRO 4 HA -0.12 0.07 0.55 -0.51 4.44 4.43 2kt1A18 PRO 4 HB2 -0.15 -0.02 0.27 -0.04 2.28 2.34 2kt1A18 PRO 4 HB3 -0.23 0.01 0.20 -0.04 2.02 1.96 2kt1A18 PRO 4 HG2 -0.07 0.01 0.12 -0.04 2.03 2.05 2kt1A18 PRO 4 HG3 -0.08 0.11 0.10 -0.04 2.03 2.12 2kt1A18 PRO 4 HD2 -0.04 0.11 0.16 -0.04 3.68 3.86 2kt1A18 PRO 4 HD3 -0.04 0.07 0.23 -0.04 3.65 3.87 2kt1A18 GLU 5 H -0.06 0.41 0.38 -0.55 8.60 8.78 2kt1A18 GLU 5 HA -0.02 0.10 0.56 -0.75 4.29 4.18 2kt1A18 GLU 5 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.05 2kt1A18 GLU 5 HB3 0.00 -0.05 0.11 -0.04 1.99 2.01 2kt1A18 GLU 5 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 2kt1A18 GLU 5 HG3 -0.02 0.19 0.09 -0.04 2.34 2.55 2kt1A18 GLY 6 H -0.13 0.08 -0.22 -0.55 8.43 7.61 2kt1A18 GLY 6 HA2 -0.06 -0.02 0.34 -0.51 4.01 3.76 2kt1A18 GLY 6 HA3 0.06 0.38 0.68 -0.51 4.01 4.62 2kt1A18 PHE 7 H 0.28 0.66 0.27 -0.55 8.34 9.00 2kt1A18 PHE 7 HA 0.03 0.13 0.97 -0.75 4.62 4.99 2kt1A18 PHE 7 HB2 0.26 -0.00 0.00 -0.04 3.15 3.37 2kt1A18 PHE 7 HB3 0.16 0.07 -0.06 -0.04 3.06 3.18 2kt1A18 PHE 7 HD2 0.23 -0.03 -0.22 -0.04 7.28 7.22 2kt1A18 PHE 7 HE2 0.13 0.01 -0.06 -0.04 7.38 7.41 2kt1A18 PHE 7 HZ 0.07 0.00 -0.04 -0.04 7.32 7.30 2kt1A18 GLN 8 H -0.05 0.72 0.33 -0.55 8.47 8.93 2kt1A18 GLN 8 HA 0.05 0.17 0.88 -0.75 4.36 4.70 2kt1A18 GLN 8 HB2 -0.15 0.06 0.16 -0.04 2.15 2.18 2kt1A18 GLN 8 HB3 -0.07 0.03 -0.02 -0.04 2.02 1.91 2kt1A18 GLN 8 HG2 -0.04 -0.10 -0.11 -0.04 2.40 2.11 2kt1A18 GLN 8 HG3 -0.06 0.02 -0.08 -0.04 2.39 2.22 2kt1A18 GLN 8 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.83 2kt1A18 GLN 8 HE22 -0.01 0.01 -0.08 -0.04 7.69 7.57 2kt1A18 TYR 9 H 0.17 0.65 0.45 -0.55 8.29 9.02 2kt1A18 TYR 9 HA 0.08 0.23 1.05 -0.75 4.56 5.17 2kt1A18 TYR 9 HB2 0.00 -0.03 0.07 -0.04 3.06 3.06 2kt1A18 TYR 9 HB3 0.09 0.03 0.02 -0.04 2.98 3.07 2kt1A18 TYR 9 HD2 0.24 0.10 -0.15 -0.04 7.15 7.30 2kt1A18 TYR 9 HE2 0.20 0.02 -0.09 -0.04 6.85 6.95 2kt1A18 ARG 10 H 0.14 0.54 0.24 -0.55 8.46 8.82 2kt1A18 ARG 10 HA 0.00 0.31 1.14 -0.75 4.34 5.04 2kt1A18 ARG 10 HB2 -0.01 -0.02 -0.16 -0.04 1.90 1.68 2kt1A18 ARG 10 HB3 0.01 -0.07 0.05 -0.04 1.80 1.75 2kt1A18 ARG 10 HG2 -0.01 -0.03 -0.30 -0.04 1.67 1.29 2kt1A18 ARG 10 HG3 -0.02 0.18 -0.16 -0.04 1.67 1.63 2kt1A18 ARG 10 HD2 -0.02 -0.04 -0.09 -0.04 3.22 3.04 2kt1A18 ARG 10 HD3 -0.03 0.01 -0.08 -0.04 3.22 3.09 2kt1A18 ALA 11 H -0.03 0.44 0.20 -0.55 8.40 8.48 2kt1A18 ALA 11 HA 0.04 0.17 0.64 -0.75 4.34 4.43 2kt1A18 ALA 11 HB3 -0.01 0.03 0.09 -0.04 1.41 1.47 2kt1A18 LEU 12 H 0.08 0.73 0.45 -0.55 8.37 9.08 2kt1A18 LEU 12 HA -0.12 0.02 0.69 -0.75 4.35 4.19 2kt1A18 LEU 12 HB2 0.06 0.08 0.05 -0.04 1.64 1.79 2kt1A18 LEU 12 HB3 -0.29 -0.03 0.08 -0.04 1.64 1.36 2kt1A18 LEU 12 HG 0.04 0.07 0.03 -0.04 1.64 1.73 2kt1A18 LEU 12 HD13 0.05 -0.00 -0.07 -0.04 0.93 0.86 2kt1A18 LEU 12 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.70 2kt1A18 TYR 13 H 0.15 0.18 0.02 -0.55 8.29 8.09 2kt1A18 TYR 13 HA 0.04 0.21 0.85 -0.75 4.56 4.91 2kt1A18 TYR 13 HB2 0.16 -0.04 -0.01 -0.04 3.06 3.13 2kt1A18 TYR 13 HB3 0.08 0.09 -0.03 -0.04 2.98 3.08 2kt1A18 TYR 13 HD2 0.07 -0.00 -0.02 -0.04 7.15 7.16 2kt1A18 TYR 13 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.80 2kt1A18 PRO 14 HA 0.05 0.37 0.59 -0.51 4.44 4.94 2kt1A18 PRO 14 HB2 0.03 -0.00 0.04 -0.04 2.28 2.31 2kt1A18 PRO 14 HB3 0.03 0.00 0.16 -0.04 2.02 2.17 2kt1A18 PRO 14 HG2 0.09 0.01 0.17 -0.04 2.03 2.26 2kt1A18 PRO 14 HG3 0.06 0.03 0.12 -0.04 2.03 2.20 2kt1A18 PRO 14 HD2 0.25 0.09 0.23 -0.04 3.68 4.20 2kt1A18 PRO 14 HD3 0.07 0.14 0.16 -0.04 3.65 3.98 2kt1A18 PHE 15 H 0.07 0.62 0.34 -0.55 8.34 8.81 2kt1A18 PHE 15 HA -0.15 0.13 0.93 -0.75 4.62 4.78 2kt1A18 PHE 15 HB2 -0.54 0.05 -0.22 -0.04 3.15 2.40 2kt1A18 PHE 15 HB3 -0.29 -0.03 0.16 -0.04 3.06 2.86 2kt1A18 PHE 15 HD2 -0.28 0.05 0.00 -0.04 7.28 7.01 2kt1A18 PHE 15 HE2 -0.07 -0.03 -0.04 -0.04 7.38 7.20 2kt1A18 PHE 15 HZ 0.00 -0.04 -0.06 -0.04 7.32 7.19 2kt1A18 ARG 16 H -0.41 0.23 0.16 -0.55 8.46 7.88 2kt1A18 ARG 16 HA -0.28 0.16 0.85 -0.75 4.34 4.31 2kt1A18 ARG 16 HB2 -0.12 0.02 -0.10 -0.04 1.90 1.66 2kt1A18 ARG 16 HB3 -0.16 -0.00 -0.02 -0.04 1.80 1.57 2kt1A18 ARG 16 HG2 -0.13 0.05 -0.14 -0.04 1.67 1.41 2kt1A18 ARG 16 HG3 -0.09 0.01 0.01 -0.04 1.67 1.56 2kt1A18 ARG 16 HD2 -0.07 -0.03 -0.14 -0.04 3.22 2.94 2kt1A18 ARG 16 HD3 -0.05 0.03 -0.09 -0.04 3.22 3.07 2kt1A18 ARG 17 H -0.20 0.26 0.07 -0.55 8.46 8.04 2kt1A18 ARG 17 HA -0.20 0.15 0.83 -0.75 4.34 4.37 2kt1A18 ARG 17 HB2 -0.08 0.06 0.00 -0.04 1.90 1.84 2kt1A18 ARG 17 HB3 -0.02 -0.11 0.06 -0.04 1.80 1.68 2kt1A18 ARG 17 HG2 -0.78 0.09 -0.50 -0.04 1.67 0.44 2kt1A18 ARG 17 HG3 0.02 -0.01 -0.11 -0.04 1.67 1.53 2kt1A18 ARG 17 HD2 -0.08 0.00 0.12 -0.04 3.22 3.22 2kt1A18 ARG 17 HD3 0.14 0.03 -0.01 -0.04 3.22 3.33 2kt1A18 GLU 18 H -0.05 0.16 0.13 -0.55 8.60 8.30 2kt1A18 GLU 18 HA -0.03 0.11 0.35 -0.75 4.29 3.97 2kt1A18 GLU 18 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.13 2kt1A18 GLU 18 HB3 -0.01 0.00 0.03 -0.04 1.99 1.97 2kt1A18 GLU 18 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.31 2kt1A18 GLU 18 HG3 -0.01 0.02 0.10 -0.04 2.34 2.41 2kt1A18 ARG 19 H 0.00 -0.05 -0.33 -0.55 8.46 7.53 2kt1A18 ARG 19 HA 0.01 0.28 0.88 -0.75 4.34 4.76 2kt1A18 ARG 19 HB2 0.04 -0.08 0.04 -0.04 1.90 1.86 2kt1A18 ARG 19 HB3 0.02 0.05 0.08 -0.04 1.80 1.91 2kt1A18 ARG 19 HG2 0.02 0.03 -0.01 -0.04 1.67 1.66 2kt1A18 ARG 19 HG3 0.01 0.10 -0.08 -0.04 1.67 1.66 2kt1A18 ARG 19 HD2 0.01 -0.13 -0.25 -0.04 3.22 2.80 2kt1A18 ARG 19 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.17 2kt1A18 PRO 20 HA 0.04 0.17 0.41 -0.51 4.44 4.56 2kt1A18 PRO 20 HB2 0.03 0.04 0.10 -0.04 2.28 2.41 2kt1A18 PRO 20 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 2kt1A18 PRO 20 HG2 0.01 0.03 -0.02 -0.04 2.03 2.00 2kt1A18 PRO 20 HG3 0.01 0.04 0.06 -0.04 2.03 2.11 2kt1A18 PRO 20 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 2kt1A18 PRO 20 HD3 0.01 0.18 0.18 -0.04 3.65 3.99 2kt1A18 GLU 21 H 0.06 -0.08 -0.80 -0.55 8.60 7.23 2kt1A18 GLU 21 HA 0.04 0.04 0.40 -0.75 4.29 4.03 2kt1A18 GLU 21 HB2 0.19 -0.06 0.01 -0.04 2.09 2.19 2kt1A18 GLU 21 HB3 0.10 0.02 -0.04 -0.04 1.99 2.03 2kt1A18 GLU 21 HG2 -0.02 0.04 -0.01 -0.04 2.34 2.31 2kt1A18 GLU 21 HG3 0.04 -0.09 -0.03 -0.04 2.34 2.21 2kt1A18 ASP 22 H 0.19 0.07 -0.14 -0.55 8.40 7.97 2kt1A18 ASP 22 HA 0.40 0.27 0.65 -0.75 4.63 5.20 2kt1A18 ASP 22 HB2 0.13 -0.04 -0.05 -0.04 2.71 2.71 2kt1A18 ASP 22 HB3 0.31 -0.01 0.13 -0.04 2.70 3.09 2kt1A18 LEU 23 H 0.22 0.16 0.24 -0.55 8.37 8.43 2kt1A18 LEU 23 HA 0.09 0.14 0.82 -0.75 4.35 4.65 2kt1A18 LEU 23 HB2 0.17 -0.01 -0.26 -0.04 1.64 1.50 2kt1A18 LEU 23 HB3 0.18 -0.04 -0.19 -0.04 1.64 1.55 2kt1A18 LEU 23 HG 0.06 0.05 -0.20 -0.04 1.64 1.50 2kt1A18 LEU 23 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 2kt1A18 LEU 23 HD23 0.09 -0.02 -0.20 -0.04 0.89 0.72 2kt1A18 GLU 24 H 0.03 0.12 0.09 -0.55 8.60 8.30 2kt1A18 GLU 24 HA -0.03 0.24 0.55 -0.75 4.29 4.30 2kt1A18 GLU 24 HB2 0.00 -0.06 0.14 -0.04 2.09 2.13 2kt1A18 GLU 24 HB3 -0.02 0.04 -0.02 -0.04 1.99 1.95 2kt1A18 GLU 24 HG2 -0.04 -0.02 0.06 -0.04 2.34 2.29 2kt1A18 GLU 24 HG3 -0.01 0.00 0.09 -0.04 2.34 2.38 2kt1A18 LEU 25 H 0.04 0.67 0.48 -0.55 8.37 9.01 2kt1A18 LEU 25 HA 0.01 0.06 0.85 -0.75 4.35 4.51 2kt1A18 LEU 25 HB2 0.09 -0.02 0.24 -0.04 1.64 1.91 2kt1A18 LEU 25 HB3 0.03 -0.01 0.07 -0.04 1.64 1.69 2kt1A18 LEU 25 HG 0.17 0.28 0.09 -0.04 1.64 2.13 2kt1A18 LEU 25 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.89 2kt1A18 LEU 25 HD23 -0.03 -0.02 -0.25 -0.04 0.89 0.55 2kt1A18 LEU 26 H -0.00 0.11 0.13 -0.55 8.37 8.06 2kt1A18 LEU 26 HA 0.01 0.17 0.78 -0.75 4.35 4.56 2kt1A18 LEU 26 HB2 -0.01 -0.11 -0.02 -0.04 1.64 1.46 2kt1A18 LEU 26 HB3 -0.01 0.13 -0.11 -0.04 1.64 1.62 2kt1A18 LEU 26 HG -0.00 0.01 -0.09 -0.04 1.64 1.51 2kt1A18 LEU 26 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 2kt1A18 LEU 26 HD23 -0.00 0.02 -0.50 -0.04 0.89 0.37 2kt1A18 PRO 27 HA -0.06 0.05 -0.08 -0.51 4.44 3.84 2kt1A18 PRO 27 HB2 -0.06 0.03 0.00 -0.04 2.28 2.22 2kt1A18 PRO 27 HB3 -0.07 0.11 0.04 -0.04 2.02 2.06 2kt1A18 PRO 27 HG2 -0.02 0.02 0.08 -0.04 2.03 2.08 2kt1A18 PRO 27 HG3 -0.00 0.04 0.07 -0.04 2.03 2.09 2kt1A18 PRO 27 HD2 0.00 0.06 0.13 -0.04 3.68 3.84 2kt1A18 PRO 27 HD3 0.02 0.12 0.06 -0.04 3.65 3.80 2kt1A18 GLY 28 H -0.05 0.57 0.43 -0.55 8.43 8.83 2kt1A18 GLY 28 HA2 -0.04 -0.02 0.33 -0.51 4.01 3.77 2kt1A18 GLY 28 HA3 -0.04 0.04 0.54 -0.51 4.01 4.04 2kt1A18 ASP 29 H -0.02 0.45 0.10 -0.55 8.40 8.38 2kt1A18 ASP 29 HA -0.02 0.18 0.78 -0.75 4.63 4.82 2kt1A18 ASP 29 HB2 -0.02 0.08 -0.07 -0.04 2.71 2.66 2kt1A18 ASP 29 HB3 -0.03 -0.07 0.08 -0.04 2.70 2.64 2kt1A18 VAL 30 H -0.02 0.09 0.20 -0.55 8.24 7.97 2kt1A18 VAL 30 HA -0.02 0.26 0.84 -0.75 4.13 4.45 2kt1A18 VAL 30 HB -0.01 -0.07 0.15 -0.04 2.12 2.15 2kt1A18 VAL 30 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 2kt1A18 VAL 30 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.87 2kt1A18 LEU 31 H -0.00 0.80 0.40 -0.55 8.37 9.02 2kt1A18 LEU 31 HA -0.05 0.36 1.09 -0.75 4.35 4.99 2kt1A18 LEU 31 HB2 -0.15 -0.02 0.06 -0.04 1.64 1.49 2kt1A18 LEU 31 HB3 -0.35 -0.01 -0.15 -0.04 1.64 1.09 2kt1A18 LEU 31 HG -0.24 0.00 -0.20 -0.04 1.64 1.17 2kt1A18 LEU 31 HD13 -0.12 -0.07 -0.37 -0.04 0.93 0.33 2kt1A18 LEU 31 HD23 -1.02 0.01 -0.22 -0.04 0.89 -0.39 2kt1A18 VAL 32 H 0.04 0.65 0.25 -0.55 8.24 8.63 2kt1A18 VAL 32 HA 0.11 0.14 0.79 -0.75 4.13 4.41 2kt1A18 VAL 32 HB 0.05 -0.02 0.18 -0.04 2.12 2.29 2kt1A18 VAL 32 HG13 0.04 -0.00 -0.17 -0.04 0.97 0.80 2kt1A18 VAL 32 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 2kt1A18 VAL 33 H 0.28 0.61 0.33 -0.55 8.24 8.91 2kt1A18 VAL 33 HA 0.21 0.09 0.94 -0.75 4.13 4.62 2kt1A18 VAL 33 HB 0.53 0.01 0.14 -0.04 2.12 2.76 2kt1A18 VAL 33 HG13 0.21 0.12 -0.06 -0.04 0.97 1.20 2kt1A18 VAL 33 HG23 0.45 0.01 -0.21 -0.04 0.95 1.15 2kt1A18 SER 34 H 0.14 0.22 0.24 -0.55 8.46 8.51 2kt1A18 SER 34 HA 0.09 0.25 0.60 -0.75 4.49 4.68 2kt1A18 SER 34 HB2 0.07 0.10 0.14 -0.04 3.95 4.21 2kt1A18 SER 34 HB3 0.09 -0.01 0.19 -0.04 3.93 4.15 2kt1A18 ARG 35 H 0.07 0.77 0.53 -0.55 8.46 9.28 2kt1A18 ARG 35 HA 0.23 0.06 0.50 -0.75 4.34 4.38 2kt1A18 ARG 35 HB2 0.12 0.01 0.03 -0.04 1.90 2.02 2kt1A18 ARG 35 HB3 0.04 0.01 0.03 -0.04 1.80 1.84 2kt1A18 ARG 35 HG2 0.03 0.26 0.11 -0.04 1.67 2.02 2kt1A18 ARG 35 HG3 0.05 -0.05 -0.03 -0.04 1.67 1.60 2kt1A18 ARG 35 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.12 2kt1A18 ARG 35 HD3 -0.04 0.18 -0.02 -0.04 3.22 3.30 2kt1A18 ALA 36 H 0.07 0.16 -0.05 -0.55 8.40 8.04 2kt1A18 ALA 36 HA 0.05 0.11 0.42 -0.75 4.34 4.17 2kt1A18 ALA 36 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 2kt1A18 ALA 37 H 0.08 0.09 -0.41 -0.55 8.40 7.62 2kt1A18 ALA 37 HA 0.05 0.10 0.52 -0.75 4.34 4.25 2kt1A18 ALA 37 HB3 0.08 0.06 0.13 -0.04 1.41 1.64 2kt1A18 LEU 38 H 0.11 0.33 -0.09 -0.55 8.37 8.17 2kt1A18 LEU 38 HA 0.04 0.07 0.41 -0.75 4.35 4.11 2kt1A18 LEU 38 HB2 0.13 0.12 0.13 -0.04 1.64 1.99 2kt1A18 LEU 38 HB3 0.06 -0.03 0.01 -0.04 1.64 1.63 2kt1A18 LEU 38 HG 0.20 0.17 0.04 -0.04 1.64 2.01 2kt1A18 LEU 38 HD13 0.28 -0.02 -0.07 -0.04 0.93 1.07 2kt1A18 LEU 38 HD23 0.08 -0.00 -0.06 -0.04 0.89 0.86 2kt1A18 GLN 39 H 0.07 0.43 -0.23 -0.55 8.47 8.18 2kt1A18 GLN 39 HA 0.03 0.05 0.47 -0.75 4.36 4.16 2kt1A18 GLN 39 HB2 0.04 0.12 0.13 -0.04 2.15 2.40 2kt1A18 GLN 39 HB3 0.03 -0.01 0.02 -0.04 2.02 2.02 2kt1A18 GLN 39 HG2 0.07 0.21 0.08 -0.04 2.40 2.71 2kt1A18 GLN 39 HG3 0.05 -0.05 0.00 -0.04 2.39 2.35 2kt1A18 GLN 39 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.96 2kt1A18 GLN 39 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 2kt1A18 ALA 40 H 0.03 0.32 -0.22 -0.55 8.40 7.99 2kt1A18 ALA 40 HA 0.02 0.02 0.44 -0.75 4.34 4.06 2kt1A18 ALA 40 HB3 0.02 0.03 0.14 -0.04 1.41 1.56 2kt1A18 LEU 41 H 0.02 0.44 -0.16 -0.55 8.37 8.12 2kt1A18 LEU 41 HA 0.01 0.03 0.47 -0.75 4.35 4.11 2kt1A18 LEU 41 HB2 0.01 0.01 0.14 -0.04 1.64 1.76 2kt1A18 LEU 41 HB3 0.00 -0.00 0.05 -0.04 1.64 1.65 2kt1A18 LEU 41 HG 0.02 0.23 0.05 -0.04 1.64 1.90 2kt1A18 LEU 41 HD13 -0.01 -0.04 0.02 -0.04 0.93 0.85 2kt1A18 LEU 41 HD23 0.01 0.00 0.04 -0.04 0.89 0.91 2kt1A18 GLY 42 H 0.01 0.26 -0.43 -0.55 8.43 7.72 2kt1A18 GLY 42 HA2 0.01 0.05 0.27 -0.51 4.01 3.82 2kt1A18 GLY 42 HA3 -0.00 0.10 0.68 -0.51 4.01 4.28 2kt1A18 VAL 43 H 0.00 0.48 0.06 -0.55 8.24 8.24 2kt1A18 VAL 43 HA -0.03 0.06 0.42 -0.75 4.13 3.83 2kt1A18 VAL 43 HB -0.01 -0.06 -0.00 -0.04 2.12 2.00 2kt1A18 VAL 43 HG13 -0.08 -0.00 -0.27 -0.04 0.97 0.57 2kt1A18 VAL 43 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.89 2kt1A18 ALA 44 H -0.03 0.15 0.16 -0.55 8.40 8.13 2kt1A18 ALA 44 HA -0.02 0.13 0.61 -0.75 4.34 4.31 2kt1A18 ALA 44 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 2kt1A18 GLU 45 H -0.02 0.17 0.13 -0.55 8.60 8.33 2kt1A18 GLU 45 HA -0.06 -0.02 0.39 -0.75 4.29 3.85 2kt1A18 GLU 45 HB2 0.00 0.05 0.14 -0.04 2.09 2.23 2kt1A18 GLU 45 HB3 -0.01 0.02 0.13 -0.04 1.99 2.09 2kt1A18 GLU 45 HG2 -0.02 0.02 -0.23 -0.04 2.34 2.08 2kt1A18 GLU 45 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 2kt1A18 GLY 46 H -0.12 0.09 0.13 -0.55 8.43 7.99 2kt1A18 GLY 46 HA2 -0.10 0.03 0.39 -0.51 4.01 3.82 2kt1A18 GLY 46 HA3 -0.07 0.28 0.82 -0.51 4.01 4.53 2kt1A18 GLY 47 H -0.10 0.60 -0.35 -0.55 8.43 8.03 2kt1A18 GLY 47 HA2 -0.10 0.09 0.38 -0.51 4.01 3.86 2kt1A18 GLY 47 HA3 -0.10 0.10 0.24 -0.51 4.01 3.74 2kt1A18 GLU 48 H -0.25 0.10 -0.36 -0.55 8.60 7.54 2kt1A18 GLU 48 HA -0.35 0.09 0.30 -0.75 4.29 3.57 2kt1A18 GLU 48 HB2 -1.10 0.03 -0.06 -0.04 2.09 0.92 2kt1A18 GLU 48 HB3 -0.58 0.02 -0.03 -0.04 1.99 1.36 2kt1A18 GLU 48 HG2 -0.34 -0.20 -0.10 -0.04 2.34 1.66 2kt1A18 GLU 48 HG3 -0.63 0.12 -0.22 -0.04 2.34 1.57 2kt1A18 ARG 49 H -0.39 0.39 -0.50 -0.55 8.46 7.41 2kt1A18 ARG 49 HA -0.86 0.09 0.49 -0.75 4.34 3.31 2kt1A18 ARG 49 HB2 -0.15 0.16 0.07 -0.04 1.90 1.94 2kt1A18 ARG 49 HB3 -0.06 -0.01 0.13 -0.04 1.80 1.82 2kt1A18 ARG 49 HG2 -0.03 0.03 -0.05 -0.04 1.67 1.58 2kt1A18 ARG 49 HG3 -0.37 -0.17 -0.07 -0.04 1.67 1.01 2kt1A18 ARG 49 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.13 2kt1A18 ARG 49 HD3 -0.07 0.02 0.06 -0.04 3.22 3.19 2kt1A18 CYS 50 H -0.19 0.35 -0.61 -0.55 8.50 7.50 2kt1A18 CYS 50 HA -0.03 0.18 0.81 -0.75 4.58 4.78 2kt1A18 CYS 50 HB2 -0.07 -0.01 0.14 -0.04 2.97 2.99 2kt1A18 CYS 50 HB3 -0.05 -0.08 0.11 -0.04 2.97 2.91 2kt1A18 PRO 51 HA -0.07 0.08 0.32 -0.51 4.44 4.26 2kt1A18 PRO 51 HB2 -0.03 -0.02 0.01 -0.04 2.28 2.20 2kt1A18 PRO 51 HB3 -0.01 0.03 0.02 -0.04 2.02 2.01 2kt1A18 PRO 51 HG2 0.09 0.19 0.08 -0.04 2.03 2.34 2kt1A18 PRO 51 HG3 0.33 0.04 -0.15 -0.04 2.03 2.20 2kt1A18 PRO 51 HD2 0.06 0.16 0.01 -0.04 3.68 3.87 2kt1A18 PRO 51 HD3 0.11 0.22 -0.21 -0.04 3.65 3.73 2kt1A18 GLN 52 H -0.03 0.19 -0.36 -0.55 8.47 7.72 2kt1A18 GLN 52 HA -0.12 -0.03 0.20 -0.75 4.36 3.67 2kt1A18 GLN 52 HB2 -0.05 0.00 -0.05 -0.04 2.15 2.01 2kt1A18 GLN 52 HB3 -0.09 0.01 -0.00 -0.04 2.02 1.90 2kt1A18 GLN 52 HG2 -0.10 -0.03 -0.07 -0.04 2.40 2.16 2kt1A18 GLN 52 HG3 -0.03 0.03 -0.00 -0.04 2.39 2.35 2kt1A18 GLN 52 HE21 -0.01 0.07 0.02 -0.04 6.97 7.01 2kt1A18 GLN 52 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.61 2kt1A18 SER 53 H -0.06 0.35 -0.41 -0.55 8.46 7.80 2kt1A18 SER 53 HA -0.05 0.11 0.55 -0.75 4.49 4.35 2kt1A18 SER 53 HB2 -0.05 0.16 0.11 -0.04 3.95 4.12 2kt1A18 SER 53 HB3 -0.04 -0.02 0.02 -0.04 3.93 3.85 2kt1A18 VAL 54 H -0.07 0.16 -0.15 -0.55 8.24 7.63 2kt1A18 VAL 54 HA -0.03 0.11 0.53 -0.75 4.13 3.98 2kt1A18 VAL 54 HB -0.10 0.01 -0.00 -0.04 2.12 1.99 2kt1A18 VAL 54 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.70 2kt1A18 VAL 54 HG23 -0.07 0.02 -0.09 -0.04 0.95 0.76 2kt1A18 GLY 55 H -0.12 0.52 -0.07 -0.55 8.43 8.22 2kt1A18 GLY 55 HA2 -0.19 -0.05 0.32 -0.51 4.01 3.59 2kt1A18 GLY 55 HA3 -0.02 0.19 0.52 -0.51 4.01 4.19 2kt1A18 TRP 56 H 0.15 0.45 -0.00 -0.55 7.97 8.01 2kt1A18 TRP 56 HA -0.20 0.19 0.85 -0.75 4.62 4.71 2kt1A18 TRP 56 HB2 -0.08 0.05 0.13 -0.04 3.23 3.28 2kt1A18 TRP 56 HB3 -0.09 0.01 -0.08 -0.04 3.23 3.02 2kt1A18 TRP 56 HD1 -0.05 0.05 -0.04 -0.04 7.22 7.14 2kt1A18 TRP 56 HE1 -0.01 -0.01 -0.07 -0.04 10.20 10.07 2kt1A18 TRP 56 HE3 -0.04 -0.01 -0.18 -0.04 7.59 7.31 2kt1A18 TRP 56 HZ2 0.05 -0.02 -0.09 -0.04 7.44 7.34 2kt1A18 TRP 56 HZ3 0.06 0.28 -0.35 -0.04 7.13 7.08 2kt1A18 TRP 56 HH2 0.08 -0.08 -0.21 -0.04 7.19 6.94 2kt1A18 MET 57 H -0.50 0.44 0.20 -0.55 8.47 8.06 2kt1A18 MET 57 HA -0.11 0.24 0.83 -0.75 4.52 4.73 2kt1A18 MET 57 HB2 -0.86 -0.03 -0.02 -0.04 2.15 1.20 2kt1A18 MET 57 HB3 -0.21 0.03 -0.08 -0.04 2.03 1.73 2kt1A18 MET 57 HG2 -0.23 -0.04 -0.14 -0.04 2.63 2.18 2kt1A18 MET 57 HG3 -0.13 0.11 -0.18 -0.04 2.56 2.31 2kt1A18 MET 57 HE3 -0.53 -0.01 -0.07 -0.04 2.10 1.45 2kt1A18 PRO 58 HA 0.11 0.27 0.81 -0.51 4.44 5.12 2kt1A18 PRO 58 HB2 0.08 -0.00 -0.00 -0.04 2.28 2.31 2kt1A18 PRO 58 HB3 0.07 0.04 0.01 -0.04 2.02 2.09 2kt1A18 PRO 58 HG2 0.06 -0.08 0.14 -0.04 2.03 2.11 2kt1A18 PRO 58 HG3 0.04 0.07 0.05 -0.04 2.03 2.15 2kt1A18 PRO 58 HD2 0.00 0.05 0.16 -0.04 3.68 3.85 2kt1A18 PRO 58 HD3 0.01 0.21 0.07 -0.04 3.65 3.90 2kt1A18 GLY 59 H 0.29 0.75 0.38 -0.55 8.43 9.31 2kt1A18 GLY 59 HA2 0.20 0.07 0.77 -0.51 4.01 4.54 2kt1A18 GLY 59 HA3 0.39 -0.00 0.09 -0.51 4.01 3.97 2kt1A18 LEU 60 H 0.12 0.61 0.12 -0.55 8.37 8.68 2kt1A18 LEU 60 HA 0.07 0.18 0.78 -0.75 4.35 4.62 2kt1A18 LEU 60 HB2 0.06 -0.01 0.03 -0.04 1.64 1.68 2kt1A18 LEU 60 HB3 0.06 -0.03 0.23 -0.04 1.64 1.85 2kt1A18 LEU 60 HG 0.03 -0.04 -0.42 -0.04 1.64 1.17 2kt1A18 LEU 60 HD13 0.03 0.07 -0.40 -0.04 0.93 0.59 2kt1A18 LEU 60 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2kt1A18 ASN 61 H 0.03 0.69 0.26 -0.55 8.53 8.97 2kt1A18 ASN 61 HA -0.04 0.17 0.90 -0.75 4.76 5.04 2kt1A18 ASN 61 HB2 -0.02 0.06 -0.03 -0.04 2.88 2.86 2kt1A18 ASN 61 HB3 0.01 0.06 0.19 -0.04 2.79 3.01 2kt1A18 ASN 61 HD21 -0.07 0.03 -0.03 -0.04 7.03 6.92 2kt1A18 ASN 61 HD22 -0.03 -0.07 0.07 -0.04 7.74 7.68 2kt1A18 GLU 62 H -0.02 0.71 0.39 -0.55 8.60 9.13 2kt1A18 GLU 62 HA 0.00 0.10 0.35 -0.75 4.29 3.98 2kt1A18 GLU 62 HB2 -0.01 -0.07 0.27 -0.04 2.09 2.23 2kt1A18 GLU 62 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 2kt1A18 GLU 62 HG2 -0.00 0.08 -0.01 -0.04 2.34 2.36 2kt1A18 GLU 62 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 2kt1A18 ARG 63 H -0.01 0.06 -0.06 -0.55 8.46 7.89 2kt1A18 ARG 63 HA -0.01 0.12 0.50 -0.75 4.34 4.19 2kt1A18 ARG 63 HB2 -0.01 -0.02 0.08 -0.04 1.90 1.91 2kt1A18 ARG 63 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.80 2kt1A18 ARG 63 HG2 -0.01 0.00 -0.12 -0.04 1.67 1.51 2kt1A18 ARG 63 HG3 -0.00 0.04 -0.32 -0.04 1.67 1.35 2kt1A18 ARG 63 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2kt1A18 ARG 63 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.12 2kt1A18 THR 64 H 0.00 0.06 -0.16 -0.55 8.28 7.63 2kt1A18 THR 64 HA 0.00 0.18 0.62 -0.75 4.39 4.44 2kt1A18 THR 64 HB 0.01 0.03 0.08 -0.04 4.32 4.40 2kt1A18 THR 64 HG23 0.00 -0.00 -0.02 -0.04 1.22 1.16 2kt1A18 ARG 65 H 0.01 0.13 -0.23 -0.55 8.46 7.80 2kt1A18 ARG 65 HA 0.01 0.01 0.27 -0.75 4.34 3.87 2kt1A18 ARG 65 HB2 0.01 0.20 0.01 -0.04 1.90 2.07 2kt1A18 ARG 65 HB3 0.01 -0.08 0.20 -0.04 1.80 1.89 2kt1A18 ARG 65 HG2 0.00 -0.07 0.04 -0.04 1.67 1.61 2kt1A18 ARG 65 HG3 0.00 0.17 -0.24 -0.04 1.67 1.56 2kt1A18 ARG 65 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 2kt1A18 ARG 65 HD3 0.00 0.01 -0.06 -0.04 3.22 3.13 2kt1A18 GLN 66 H 0.02 0.04 -0.26 -0.55 8.47 7.73 2kt1A18 GLN 66 HA 0.03 0.18 0.88 -0.75 4.36 4.70 2kt1A18 GLN 66 HB2 0.03 -0.07 -0.03 -0.04 2.15 2.04 2kt1A18 GLN 66 HB3 0.03 0.05 0.09 -0.04 2.02 2.14 2kt1A18 GLN 66 HG2 0.02 0.23 -0.27 -0.04 2.40 2.34 2kt1A18 GLN 66 HG3 0.02 -0.03 -0.02 -0.04 2.39 2.31 2kt1A18 GLN 66 HE21 0.01 0.06 -0.04 -0.04 6.97 6.96 2kt1A18 GLN 66 HE22 0.01 -0.05 0.01 -0.04 7.69 7.62 2kt1A18 ARG 67 H 0.04 0.13 0.17 -0.55 8.46 8.25 2kt1A18 ARG 67 HA 0.07 0.19 0.85 -0.75 4.34 4.71 2kt1A18 ARG 67 HB2 0.05 -0.01 0.08 -0.04 1.90 1.98 2kt1A18 ARG 67 HB3 0.07 0.03 0.01 -0.04 1.80 1.87 2kt1A18 ARG 67 HG2 0.06 -0.00 -0.11 -0.04 1.67 1.57 2kt1A18 ARG 67 HG3 0.04 -0.03 -0.04 -0.04 1.67 1.61 2kt1A18 ARG 67 HD2 0.05 -0.00 -0.04 -0.04 3.22 3.18 2kt1A18 ARG 67 HD3 0.04 0.00 -0.03 -0.04 3.22 3.19 2kt1A18 GLY 68 H 0.13 0.60 0.36 -0.55 8.43 8.98 2kt1A18 GLY 68 HA2 0.10 0.07 0.34 -0.51 4.01 4.02 2kt1A18 GLY 68 HA3 0.13 0.09 0.36 -0.51 4.01 4.07 2kt1A18 ASP 69 H 0.19 0.31 0.05 -0.55 8.40 8.40 2kt1A18 ASP 69 HA 0.16 0.18 0.92 -0.75 4.63 5.14 2kt1A18 ASP 69 HB2 0.37 0.40 0.17 -0.04 2.71 3.61 2kt1A18 ASP 69 HB3 0.49 -0.06 -0.07 -0.04 2.70 3.02 2kt1A18 PHE 70 H -0.24 0.50 0.24 -0.55 8.34 8.28 2kt1A18 PHE 70 HA -0.02 0.11 0.86 -0.75 4.62 4.82 2kt1A18 PHE 70 HB2 -0.01 0.05 -0.06 -0.04 3.15 3.08 2kt1A18 PHE 70 HB3 0.04 0.01 -0.28 -0.04 3.06 2.79 2kt1A18 PHE 70 HD2 -0.03 0.03 -0.35 -0.04 7.28 6.89 2kt1A18 PHE 70 HE2 -0.15 -0.05 -0.27 -0.04 7.38 6.87 2kt1A18 PHE 70 HZ -0.34 -0.01 -0.19 -0.04 7.32 6.74 2kt1A18 PRO 71 HA -0.71 0.35 0.70 -0.51 4.44 4.27 2kt1A18 PRO 71 HB2 -0.13 -0.07 0.09 -0.04 2.28 2.12 2kt1A18 PRO 71 HB3 -0.52 0.07 0.08 -0.04 2.02 1.61 2kt1A18 PRO 71 HG2 -0.33 0.04 0.05 -0.04 2.03 1.76 2kt1A18 PRO 71 HG3 -0.60 0.06 0.01 -0.04 2.03 1.46 2kt1A18 PRO 71 HD2 0.02 0.11 0.19 -0.04 3.68 3.96 2kt1A18 PRO 71 HD3 -0.04 0.12 0.20 -0.04 3.65 3.90 2kt1A18 GLY 72 H -0.33 0.79 0.33 -0.55 8.43 8.67 2kt1A18 GLY 72 HA2 0.04 0.04 0.20 -0.51 4.01 3.78 2kt1A18 GLY 72 HA3 -0.14 0.12 0.12 -0.51 4.01 3.61 2kt1A18 THR 73 H -0.26 0.08 -0.57 -0.55 8.28 6.98 2kt1A18 THR 73 HA -0.18 0.08 0.43 -0.75 4.39 3.96 2kt1A18 THR 73 HB -0.29 0.02 0.07 -0.04 4.32 4.08 2kt1A18 THR 73 HG23 -0.85 -0.01 -0.13 -0.04 1.22 0.19 2kt1A18 TYR 74 H -0.06 0.39 -0.43 -0.55 8.29 7.64 2kt1A18 TYR 74 HA 0.02 0.18 0.84 -0.75 4.56 4.84 2kt1A18 TYR 74 HB2 -0.10 0.11 0.03 -0.04 3.06 3.06 2kt1A18 TYR 74 HB3 -0.00 -0.07 0.14 -0.04 2.98 3.00 2kt1A18 TYR 74 HD2 -0.29 0.05 -0.01 -0.04 7.15 6.87 2kt1A18 TYR 74 HE2 -0.55 -0.01 -0.05 -0.04 6.85 6.20 2kt1A18 VAL 75 H 0.08 0.38 -0.17 -0.55 8.24 7.98 2kt1A18 VAL 75 HA 0.10 0.22 1.01 -0.75 4.13 4.71 2kt1A18 VAL 75 HB 0.14 -0.04 -0.17 -0.04 2.12 2.00 2kt1A18 VAL 75 HG13 -0.03 -0.02 -0.34 -0.04 0.97 0.53 2kt1A18 VAL 75 HG23 0.23 -0.01 -0.11 -0.04 0.95 1.01 2kt1A18 GLU 76 H 0.11 0.61 0.32 -0.55 8.60 9.10 2kt1A18 GLU 76 HA 0.15 0.20 0.90 -0.75 4.29 4.78 2kt1A18 GLU 76 HB2 0.08 0.02 0.13 -0.04 2.09 2.28 2kt1A18 GLU 76 HB3 0.06 0.02 0.07 -0.04 1.99 2.09 2kt1A18 GLU 76 HG2 0.04 0.10 0.10 -0.04 2.34 2.54 2kt1A18 GLU 76 HG3 0.04 -0.06 -0.36 -0.04 2.34 1.92 2kt1A18 PHE 77 H 0.21 0.18 0.17 -0.55 8.34 8.36 2kt1A18 PHE 77 HA -0.13 0.15 0.94 -0.75 4.62 4.83 2kt1A18 PHE 77 HB2 0.06 0.05 0.06 -0.04 3.15 3.28 2kt1A18 PHE 77 HB3 -0.01 0.01 0.19 -0.04 3.06 3.21 2kt1A18 PHE 77 HD2 -0.40 0.01 -0.02 -0.04 7.28 6.83 2kt1A18 PHE 77 HE2 -0.10 -0.05 -0.12 -0.04 7.38 7.07 2kt1A18 PHE 77 HZ 0.08 -0.06 -0.12 -0.04 7.32 7.19 2kt1A18 LEU 78 H -0.46 0.62 0.36 -0.55 8.37 8.33 2kt1A18 LEU 78 HA -0.25 0.13 0.75 -0.75 4.35 4.23 2kt1A18 LEU 78 HB2 -0.25 0.01 0.05 -0.04 1.64 1.41 2kt1A18 LEU 78 HB3 -0.17 -0.02 -0.04 -0.04 1.64 1.37 2kt1A18 LEU 78 HG -0.09 -0.03 -0.30 -0.04 1.64 1.18 2kt1A18 LEU 78 HD13 -0.06 -0.01 -0.23 -0.04 0.93 0.59 2kt1A18 LEU 78 HD23 -0.07 0.01 -0.19 -0.04 0.89 0.60 2kt1A18 GLY 79 H -0.83 0.24 0.27 -0.55 8.43 7.55 2kt1A18 GLY 79 HA2 -0.74 0.01 0.26 -0.51 4.01 3.03 2kt1A18 GLY 79 HA3 -0.31 0.25 0.80 -0.51 4.01 4.24 2kt1A18 PRO 80 HA -0.34 0.14 0.73 -0.51 4.44 4.47 2kt1A18 PRO 80 HB2 -0.18 0.08 0.02 -0.04 2.28 2.17 2kt1A18 PRO 80 HB3 -0.35 0.01 0.15 -0.04 2.02 1.79 2kt1A18 PRO 80 HG2 -0.02 0.04 0.07 -0.04 2.03 2.09 2kt1A18 PRO 80 HG3 0.09 0.03 0.08 -0.04 2.03 2.19 2kt1A18 PRO 80 HD2 -0.00 0.15 0.23 -0.04 3.68 4.03 2kt1A18 PRO 80 HD3 0.30 0.09 0.17 -0.04 3.65 4.17 2kt1A18 LEU 81 H -0.19 0.24 0.21 -0.55 8.37 8.08 2kt1A18 LEU 81 HA -0.08 0.08 0.39 -0.75 4.35 3.99 2kt1A18 LEU 81 HB2 -0.08 -0.16 0.17 -0.04 1.64 1.52 2kt1A18 LEU 81 HB3 -0.05 0.06 -0.02 -0.04 1.64 1.59 2kt1A18 LEU 81 HG -0.05 0.06 -0.05 -0.04 1.64 1.55 2kt1A18 LEU 81 HD13 -0.06 -0.04 -0.25 -0.04 0.93 0.54 2kt1A18 LEU 81 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 2kt1A18 GLU 82 H -0.05 0.18 0.06 -0.55 8.60 8.25 2kt1A18 GLU 82 HA -0.04 0.22 0.56 -0.75 4.29 4.27 2kt1A18 GLU 82 HB2 -0.04 0.09 -0.00 -0.04 2.09 2.09 2kt1A18 GLU 82 HB3 -0.03 0.00 0.07 -0.04 1.99 1.99 2kt1A18 GLU 82 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 2kt1A18 GLU 82 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.28