============================================================================= 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 3.928 2.009 10.282 -99.200 -91.000 TYR 9 0.840 2.609 2.399 3.301 -99.200 -91.000 TYR 13 0.840 0.249 11.363 -9.956 -99.200 -91.000 PHE 15 1.000 -0.699 -0.022 -11.342 -99.200 -91.000 TRP 56 1.040 5.409 -5.906 -7.188 -99.200 -91.000 TRP6 56 1.020 6.638 -7.749 -8.006 -99.200 -91.000 PHE 70 1.000 -0.577 -1.006 -2.096 -99.200 -91.000 TYR 74 0.840 2.300 3.782 -10.232 -99.200 -91.000 PHE 77 1.000 5.024 6.327 6.965 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kt1A17 MET 1 HA -0.00 -0.14 0.17 -0.75 4.52 3.80 2kt1A17 MET 1 HB2 -0.00 0.01 0.11 -0.04 2.15 2.22 2kt1A17 MET 1 HB3 -0.00 0.02 -0.06 -0.04 2.03 1.95 2kt1A17 MET 1 HG2 -0.00 -0.02 0.01 -0.04 2.63 2.58 2kt1A17 MET 1 HG3 -0.00 -0.00 0.03 -0.04 2.56 2.54 2kt1A17 MET 1 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 2kt1A17 ALA 2 H -0.01 -0.01 0.04 -0.55 8.40 7.87 2kt1A17 ALA 2 HA -0.01 0.22 0.85 -0.75 4.34 4.65 2kt1A17 ALA 2 HB3 -0.01 -0.04 0.10 -0.04 1.41 1.41 2kt1A17 GLY 3 H -0.02 -0.07 0.04 -0.55 8.43 7.83 2kt1A17 GLY 3 HA2 -0.02 0.05 0.32 -0.51 4.01 3.86 2kt1A17 GLY 3 HA3 -0.02 0.24 0.74 -0.51 4.01 4.46 2kt1A17 PRO 4 HA -0.09 -0.02 0.50 -0.51 4.44 4.32 2kt1A17 PRO 4 HB2 -0.27 0.05 0.22 -0.04 2.28 2.24 2kt1A17 PRO 4 HB3 -0.10 0.25 0.29 -0.04 2.02 2.41 2kt1A17 PRO 4 HG2 -0.09 0.01 0.17 -0.04 2.03 2.08 2kt1A17 PRO 4 HG3 -0.04 0.05 0.13 -0.04 2.03 2.13 2kt1A17 PRO 4 HD2 -0.03 0.11 0.18 -0.04 3.68 3.90 2kt1A17 PRO 4 HD3 -0.03 0.12 0.20 -0.04 3.65 3.90 2kt1A17 GLU 5 H -0.06 0.26 0.26 -0.55 8.60 8.51 2kt1A17 GLU 5 HA -0.05 0.10 0.48 -0.75 4.29 4.06 2kt1A17 GLU 5 HB2 -0.03 -0.02 0.05 -0.04 2.09 2.04 2kt1A17 GLU 5 HB3 -0.02 -0.05 0.09 -0.04 1.99 1.97 2kt1A17 GLU 5 HG2 -0.02 0.03 0.03 -0.04 2.34 2.33 2kt1A17 GLU 5 HG3 -0.03 0.11 0.11 -0.04 2.34 2.49 2kt1A17 GLY 6 H -0.16 0.10 -0.26 -0.55 8.43 7.56 2kt1A17 GLY 6 HA2 -0.27 -0.02 0.51 -0.51 4.01 3.72 2kt1A17 GLY 6 HA3 -0.04 0.16 0.32 -0.51 4.01 3.94 2kt1A17 PHE 7 H 0.22 0.73 0.29 -0.55 8.34 9.03 2kt1A17 PHE 7 HA 0.00 0.18 0.99 -0.75 4.62 5.04 2kt1A17 PHE 7 HB2 0.24 0.02 -0.02 -0.04 3.15 3.35 2kt1A17 PHE 7 HB3 0.05 0.03 -0.04 -0.04 3.06 3.06 2kt1A17 PHE 7 HD2 0.20 0.02 -0.20 -0.04 7.28 7.26 2kt1A17 PHE 7 HE2 0.12 0.01 -0.05 -0.04 7.38 7.41 2kt1A17 PHE 7 HZ 0.07 0.00 -0.05 -0.04 7.32 7.30 2kt1A17 GLN 8 H -0.08 0.63 0.32 -0.55 8.47 8.79 2kt1A17 GLN 8 HA 0.07 0.30 0.89 -0.75 4.36 4.86 2kt1A17 GLN 8 HB2 -0.16 -0.02 0.20 -0.04 2.15 2.13 2kt1A17 GLN 8 HB3 -0.07 0.00 -0.04 -0.04 2.02 1.87 2kt1A17 GLN 8 HG2 -0.01 0.03 -0.15 -0.04 2.40 2.23 2kt1A17 GLN 8 HG3 -0.03 -0.05 -0.14 -0.04 2.39 2.13 2kt1A17 GLN 8 HE21 -0.02 -0.00 -0.09 -0.04 6.97 6.81 2kt1A17 GLN 8 HE22 -0.03 0.01 -0.06 -0.04 7.69 7.57 2kt1A17 TYR 9 H 0.25 0.72 0.35 -0.55 8.29 9.06 2kt1A17 TYR 9 HA 0.05 0.31 1.06 -0.75 4.56 5.24 2kt1A17 TYR 9 HB2 0.17 -0.05 0.06 -0.04 3.06 3.20 2kt1A17 TYR 9 HB3 0.17 0.00 -0.14 -0.04 2.98 2.97 2kt1A17 TYR 9 HD2 0.21 0.05 -0.23 -0.04 7.15 7.14 2kt1A17 TYR 9 HE2 0.23 0.02 -0.12 -0.04 6.85 6.94 2kt1A17 ARG 10 H 0.07 0.69 0.29 -0.55 8.46 8.95 2kt1A17 ARG 10 HA 0.01 0.32 0.86 -0.75 4.34 4.78 2kt1A17 ARG 10 HB2 -0.02 -0.03 -0.04 -0.04 1.90 1.77 2kt1A17 ARG 10 HB3 -0.00 -0.04 0.11 -0.04 1.80 1.83 2kt1A17 ARG 10 HG2 -0.03 0.03 -0.41 -0.04 1.67 1.22 2kt1A17 ARG 10 HG3 -0.02 0.05 -0.20 -0.04 1.67 1.45 2kt1A17 ARG 10 HD2 -0.03 -0.01 -0.08 -0.04 3.22 3.06 2kt1A17 ARG 10 HD3 -0.03 -0.03 -0.08 -0.04 3.22 3.04 2kt1A17 ALA 11 H -0.01 0.64 0.32 -0.55 8.40 8.80 2kt1A17 ALA 11 HA 0.05 0.16 0.60 -0.75 4.34 4.40 2kt1A17 ALA 11 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 2kt1A17 LEU 12 H 0.06 0.75 0.38 -0.55 8.37 9.01 2kt1A17 LEU 12 HA -0.20 0.03 0.37 -0.75 4.35 3.80 2kt1A17 LEU 12 HB2 0.05 -0.04 0.14 -0.04 1.64 1.75 2kt1A17 LEU 12 HB3 -0.45 -0.03 -0.01 -0.04 1.64 1.11 2kt1A17 LEU 12 HG 0.05 0.10 -0.23 -0.04 1.64 1.52 2kt1A17 LEU 12 HD13 0.08 0.00 -0.12 -0.04 0.93 0.85 2kt1A17 LEU 12 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.69 2kt1A17 TYR 13 H 0.16 0.18 0.07 -0.55 8.29 8.14 2kt1A17 TYR 13 HA 0.06 0.22 0.86 -0.75 4.56 4.94 2kt1A17 TYR 13 HB2 0.17 -0.03 -0.04 -0.04 3.06 3.12 2kt1A17 TYR 13 HB3 0.08 0.07 0.03 -0.04 2.98 3.12 2kt1A17 TYR 13 HD2 0.11 0.01 -0.02 -0.04 7.15 7.22 2kt1A17 TYR 13 HE2 0.05 -0.00 -0.04 -0.04 6.85 6.82 2kt1A17 PRO 14 HA 0.05 0.25 0.45 -0.51 4.44 4.68 2kt1A17 PRO 14 HB2 0.02 0.00 0.03 -0.04 2.28 2.29 2kt1A17 PRO 14 HB3 0.03 0.00 0.15 -0.04 2.02 2.17 2kt1A17 PRO 14 HG2 0.07 0.02 0.15 -0.04 2.03 2.23 2kt1A17 PRO 14 HG3 0.06 0.04 0.12 -0.04 2.03 2.21 2kt1A17 PRO 14 HD2 0.25 0.08 0.21 -0.04 3.68 4.18 2kt1A17 PRO 14 HD3 0.13 0.15 0.21 -0.04 3.65 4.09 2kt1A17 PHE 15 H 0.08 0.60 0.32 -0.55 8.34 8.79 2kt1A17 PHE 15 HA -0.17 0.15 0.93 -0.75 4.62 4.77 2kt1A17 PHE 15 HB2 -0.61 0.06 -0.05 -0.04 3.15 2.51 2kt1A17 PHE 15 HB3 -0.18 -0.09 0.21 -0.04 3.06 2.97 2kt1A17 PHE 15 HD2 -0.24 -0.03 -0.01 -0.04 7.28 6.96 2kt1A17 PHE 15 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.34 2kt1A17 PHE 15 HZ 0.07 -0.04 -0.02 -0.04 7.32 7.28 2kt1A17 ARG 16 H -0.38 0.20 0.06 -0.55 8.46 7.79 2kt1A17 ARG 16 HA -0.22 0.06 0.75 -0.75 4.34 4.17 2kt1A17 ARG 16 HB2 -0.16 0.08 -0.02 -0.04 1.90 1.76 2kt1A17 ARG 16 HB3 -0.14 -0.02 0.00 -0.04 1.80 1.60 2kt1A17 ARG 16 HG2 -0.22 -0.04 0.09 -0.04 1.67 1.46 2kt1A17 ARG 16 HG3 -0.24 0.05 -0.08 -0.04 1.67 1.35 2kt1A17 ARG 16 HD2 -0.10 0.03 -0.05 -0.04 3.22 3.07 2kt1A17 ARG 16 HD3 -0.09 -0.02 -0.02 -0.04 3.22 3.06 2kt1A17 ARG 17 H -0.20 0.10 0.04 -0.55 8.46 7.86 2kt1A17 ARG 17 HA -0.28 0.06 0.46 -0.75 4.34 3.82 2kt1A17 ARG 17 HB2 0.01 0.13 -0.05 -0.04 1.90 1.95 2kt1A17 ARG 17 HB3 -0.05 0.06 -0.16 -0.04 1.80 1.60 2kt1A17 ARG 17 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.61 2kt1A17 ARG 17 HG3 -0.04 -0.25 0.00 -0.04 1.67 1.34 2kt1A17 ARG 17 HD2 0.05 -0.08 0.14 -0.04 3.22 3.28 2kt1A17 ARG 17 HD3 0.12 0.12 0.07 -0.04 3.22 3.49 2kt1A17 GLU 18 H -0.07 0.11 0.13 -0.55 8.60 8.23 2kt1A17 GLU 18 HA -0.07 0.08 0.37 -0.75 4.29 3.92 2kt1A17 GLU 18 HB2 -0.04 -0.07 0.11 -0.04 2.09 2.05 2kt1A17 GLU 18 HB3 -0.03 0.02 0.05 -0.04 1.99 1.99 2kt1A17 GLU 18 HG2 -0.01 -0.03 0.14 -0.04 2.34 2.41 2kt1A17 GLU 18 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36 2kt1A17 ARG 19 H -0.04 0.06 -0.13 -0.55 8.46 7.80 2kt1A17 ARG 19 HA -0.04 0.29 0.71 -0.75 4.34 4.54 2kt1A17 ARG 19 HB2 -0.03 -0.07 0.05 -0.04 1.90 1.81 2kt1A17 ARG 19 HB3 -0.03 0.00 0.06 -0.04 1.80 1.80 2kt1A17 ARG 19 HG2 -0.03 0.09 0.01 -0.04 1.67 1.70 2kt1A17 ARG 19 HG3 -0.03 -0.05 -0.42 -0.04 1.67 1.13 2kt1A17 ARG 19 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 2kt1A17 ARG 19 HD3 -0.02 0.02 -0.04 -0.04 3.22 3.15 2kt1A17 PRO 20 HA -0.03 0.08 0.27 -0.51 4.44 4.25 2kt1A17 PRO 20 HB2 -0.02 0.03 -0.04 -0.04 2.28 2.22 2kt1A17 PRO 20 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 2kt1A17 PRO 20 HG2 -0.02 0.04 0.05 -0.04 2.03 2.06 2kt1A17 PRO 20 HG3 -0.03 0.06 0.04 -0.04 2.03 2.06 2kt1A17 PRO 20 HD2 -0.02 0.08 0.15 -0.04 3.68 3.85 2kt1A17 PRO 20 HD3 -0.03 0.21 0.17 -0.04 3.65 3.96 2kt1A17 GLU 21 H -0.02 -0.08 -0.91 -0.55 8.60 7.05 2kt1A17 GLU 21 HA -0.01 0.04 0.37 -0.75 4.29 3.94 2kt1A17 GLU 21 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.03 2kt1A17 GLU 21 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.91 2kt1A17 GLU 21 HG2 -0.02 0.00 -0.17 -0.04 2.34 2.11 2kt1A17 GLU 21 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 2kt1A17 ASP 22 H -0.01 0.18 -0.18 -0.55 8.40 7.84 2kt1A17 ASP 22 HA 0.01 0.09 0.72 -0.75 4.63 4.69 2kt1A17 ASP 22 HB2 0.02 0.03 0.09 -0.04 2.71 2.81 2kt1A17 ASP 22 HB3 0.04 0.06 0.31 -0.04 2.70 3.06 2kt1A17 LEU 23 H 0.09 0.22 0.11 -0.55 8.37 8.24 2kt1A17 LEU 23 HA 0.04 0.21 0.70 -0.75 4.35 4.55 2kt1A17 LEU 23 HB2 0.10 -0.08 -0.22 -0.04 1.64 1.40 2kt1A17 LEU 23 HB3 0.19 -0.00 -0.33 -0.04 1.64 1.45 2kt1A17 LEU 23 HG -0.01 0.03 -0.31 -0.04 1.64 1.31 2kt1A17 LEU 23 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 2kt1A17 LEU 23 HD23 0.04 -0.03 -0.27 -0.04 0.89 0.59 2kt1A17 GLU 24 H 0.02 0.17 0.13 -0.55 8.60 8.38 2kt1A17 GLU 24 HA 0.09 0.20 0.88 -0.75 4.29 4.70 2kt1A17 GLU 24 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.07 2kt1A17 GLU 24 HB3 -0.03 0.09 0.04 -0.04 1.99 2.06 2kt1A17 GLU 24 HG2 -0.05 -0.22 -0.07 -0.04 2.34 1.96 2kt1A17 GLU 24 HG3 -0.01 0.10 -0.17 -0.04 2.34 2.22 2kt1A17 LEU 25 H 0.12 0.50 0.28 -0.55 8.37 8.73 2kt1A17 LEU 25 HA -0.03 0.05 0.62 -0.75 4.35 4.24 2kt1A17 LEU 25 HB2 0.12 -0.01 0.20 -0.04 1.64 1.91 2kt1A17 LEU 25 HB3 0.02 0.03 -0.02 -0.04 1.64 1.64 2kt1A17 LEU 25 HG 0.16 0.04 -0.05 -0.04 1.64 1.74 2kt1A17 LEU 25 HD13 0.14 0.01 -0.08 -0.04 0.93 0.96 2kt1A17 LEU 25 HD23 -0.35 0.00 -0.25 -0.04 0.89 0.24 2kt1A17 LEU 26 H -0.02 0.12 0.18 -0.55 8.37 8.10 2kt1A17 LEU 26 HA 0.02 0.19 0.80 -0.75 4.35 4.60 2kt1A17 LEU 26 HB2 -0.01 -0.10 0.03 -0.04 1.64 1.51 2kt1A17 LEU 26 HB3 -0.00 0.10 -0.08 -0.04 1.64 1.62 2kt1A17 LEU 26 HG -0.01 -0.00 -0.07 -0.04 1.64 1.52 2kt1A17 LEU 26 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 2kt1A17 LEU 26 HD23 -0.01 0.02 -0.44 -0.04 0.89 0.42 2kt1A17 PRO 27 HA -0.04 0.24 -0.01 -0.51 4.44 4.12 2kt1A17 PRO 27 HB2 -0.02 0.03 0.11 -0.04 2.28 2.36 2kt1A17 PRO 27 HB3 0.01 0.08 0.15 -0.04 2.02 2.22 2kt1A17 PRO 27 HG2 0.01 0.01 0.14 -0.04 2.03 2.15 2kt1A17 PRO 27 HG3 0.04 0.03 0.12 -0.04 2.03 2.18 2kt1A17 PRO 27 HD2 0.01 0.06 0.14 -0.04 3.68 3.85 2kt1A17 PRO 27 HD3 0.04 0.11 0.11 -0.04 3.65 3.86 2kt1A17 GLY 28 H -0.04 0.72 0.38 -0.55 8.43 8.94 2kt1A17 GLY 28 HA2 -0.03 0.00 0.31 -0.51 4.01 3.77 2kt1A17 GLY 28 HA3 -0.02 0.16 0.86 -0.51 4.01 4.50 2kt1A17 ASP 29 H -0.02 0.46 0.09 -0.55 8.40 8.38 2kt1A17 ASP 29 HA -0.02 0.02 0.55 -0.75 4.63 4.43 2kt1A17 ASP 29 HB2 -0.04 0.18 0.26 -0.04 2.71 3.07 2kt1A17 ASP 29 HB3 -0.05 -0.05 -0.01 -0.04 2.70 2.55 2kt1A17 VAL 30 H -0.02 0.13 0.22 -0.55 8.24 8.03 2kt1A17 VAL 30 HA -0.00 0.21 0.84 -0.75 4.13 4.42 2kt1A17 VAL 30 HB -0.01 -0.05 0.21 -0.04 2.12 2.23 2kt1A17 VAL 30 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 2kt1A17 VAL 30 HG23 -0.02 0.04 -0.03 -0.04 0.95 0.89 2kt1A17 LEU 31 H 0.03 0.84 0.28 -0.55 8.37 8.97 2kt1A17 LEU 31 HA 0.00 0.36 0.73 -0.75 4.35 4.69 2kt1A17 LEU 31 HB2 0.02 0.08 0.11 -0.04 1.64 1.81 2kt1A17 LEU 31 HB3 -0.02 -0.14 -0.15 -0.04 1.64 1.30 2kt1A17 LEU 31 HG -0.16 -0.08 -0.29 -0.04 1.64 1.07 2kt1A17 LEU 31 HD13 -0.13 -0.03 -0.15 -0.04 0.93 0.58 2kt1A17 LEU 31 HD23 -0.90 -0.00 -0.23 -0.04 0.89 -0.28 2kt1A17 VAL 32 H 0.06 0.53 0.30 -0.55 8.24 8.58 2kt1A17 VAL 32 HA 0.12 0.22 0.82 -0.75 4.13 4.54 2kt1A17 VAL 32 HB 0.05 -0.01 0.18 -0.04 2.12 2.30 2kt1A17 VAL 32 HG13 0.04 -0.02 -0.22 -0.04 0.97 0.73 2kt1A17 VAL 32 HG23 0.02 0.03 -0.06 -0.04 0.95 0.91 2kt1A17 VAL 33 H 0.29 0.69 0.26 -0.55 8.24 8.94 2kt1A17 VAL 33 HA 0.16 0.15 0.97 -0.75 4.13 4.66 2kt1A17 VAL 33 HB 0.47 -0.03 0.12 -0.04 2.12 2.64 2kt1A17 VAL 33 HG13 0.10 0.07 -0.07 -0.04 0.97 1.04 2kt1A17 VAL 33 HG23 0.20 0.02 -0.16 -0.04 0.95 0.97 2kt1A17 SER 34 H 0.10 0.20 0.13 -0.55 8.46 8.34 2kt1A17 SER 34 HA 0.03 0.12 0.37 -0.75 4.49 4.26 2kt1A17 SER 34 HB2 0.03 0.09 0.16 -0.04 3.95 4.18 2kt1A17 SER 34 HB3 0.04 0.08 0.08 -0.04 3.93 4.08 2kt1A17 ARG 35 H -0.01 0.70 0.59 -0.55 8.46 9.18 2kt1A17 ARG 35 HA 0.21 0.06 0.45 -0.75 4.34 4.30 2kt1A17 ARG 35 HB2 -0.06 0.01 0.08 -0.04 1.90 1.90 2kt1A17 ARG 35 HB3 0.00 0.08 0.10 -0.04 1.80 1.94 2kt1A17 ARG 35 HG2 0.09 -0.00 -0.10 -0.04 1.67 1.62 2kt1A17 ARG 35 HG3 0.24 -0.03 0.06 -0.04 1.67 1.90 2kt1A17 ARG 35 HD2 0.12 -0.02 -0.02 -0.04 3.22 3.26 2kt1A17 ARG 35 HD3 0.16 -0.01 -0.01 -0.04 3.22 3.32 2kt1A17 ALA 36 H 0.04 0.16 -0.17 -0.55 8.40 7.88 2kt1A17 ALA 36 HA 0.04 0.11 0.50 -0.75 4.34 4.23 2kt1A17 ALA 36 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 2kt1A17 ALA 37 H 0.06 0.10 -0.20 -0.55 8.40 7.80 2kt1A17 ALA 37 HA 0.04 0.06 0.45 -0.75 4.34 4.13 2kt1A17 ALA 37 HB3 0.05 0.05 0.12 -0.04 1.41 1.59 2kt1A17 LEU 38 H 0.09 0.40 -0.16 -0.55 8.37 8.15 2kt1A17 LEU 38 HA 0.04 0.05 0.40 -0.75 4.35 4.08 2kt1A17 LEU 38 HB2 0.13 0.17 0.14 -0.04 1.64 2.04 2kt1A17 LEU 38 HB3 0.09 0.00 0.01 -0.04 1.64 1.70 2kt1A17 LEU 38 HG 0.20 0.12 -0.06 -0.04 1.64 1.87 2kt1A17 LEU 38 HD13 0.38 -0.03 -0.05 -0.04 0.93 1.20 2kt1A17 LEU 38 HD23 0.09 -0.00 -0.05 -0.04 0.89 0.89 2kt1A17 GLN 39 H 0.06 0.42 -0.26 -0.55 8.47 8.15 2kt1A17 GLN 39 HA 0.03 0.05 0.41 -0.75 4.36 4.09 2kt1A17 GLN 39 HB2 0.03 0.17 0.20 -0.04 2.15 2.51 2kt1A17 GLN 39 HB3 0.03 -0.04 0.03 -0.04 2.02 1.99 2kt1A17 GLN 39 HG2 0.06 0.20 0.11 -0.04 2.40 2.73 2kt1A17 GLN 39 HG3 0.04 -0.07 0.03 -0.04 2.39 2.34 2kt1A17 GLN 39 HE21 0.05 0.06 -0.08 -0.04 6.97 6.96 2kt1A17 GLN 39 HE22 0.03 -0.10 -0.03 -0.04 7.69 7.55 2kt1A17 ALA 40 H 0.03 0.41 -0.14 -0.55 8.40 8.15 2kt1A17 ALA 40 HA 0.02 0.02 0.46 -0.75 4.34 4.08 2kt1A17 ALA 40 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 2kt1A17 LEU 41 H 0.02 0.47 -0.14 -0.55 8.37 8.17 2kt1A17 LEU 41 HA 0.01 0.03 0.49 -0.75 4.35 4.13 2kt1A17 LEU 41 HB2 0.00 0.04 0.15 -0.04 1.64 1.79 2kt1A17 LEU 41 HB3 -0.01 0.03 0.10 -0.04 1.64 1.71 2kt1A17 LEU 41 HG 0.01 0.27 0.04 -0.04 1.64 1.92 2kt1A17 LEU 41 HD13 -0.04 -0.03 0.00 -0.04 0.93 0.82 2kt1A17 LEU 41 HD23 0.01 0.01 0.06 -0.04 0.89 0.93 2kt1A17 GLY 42 H 0.01 0.25 -0.48 -0.55 8.43 7.66 2kt1A17 GLY 42 HA2 0.00 0.04 0.25 -0.51 4.01 3.78 2kt1A17 GLY 42 HA3 -0.01 0.12 0.76 -0.51 4.01 4.37 2kt1A17 VAL 43 H 0.01 0.59 0.05 -0.55 8.24 8.33 2kt1A17 VAL 43 HA -0.02 0.09 0.57 -0.75 4.13 4.01 2kt1A17 VAL 43 HB 0.02 -0.10 0.03 -0.04 2.12 2.03 2kt1A17 VAL 43 HG13 -0.02 0.00 -0.28 -0.04 0.97 0.63 2kt1A17 VAL 43 HG23 -0.02 0.02 -0.08 -0.04 0.95 0.84 2kt1A17 ALA 44 H -0.02 0.23 0.11 -0.55 8.40 8.17 2kt1A17 ALA 44 HA 0.00 0.08 0.40 -0.75 4.34 4.07 2kt1A17 ALA 44 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 2kt1A17 GLU 45 H 0.00 0.16 0.12 -0.55 8.60 8.34 2kt1A17 GLU 45 HA -0.00 -0.02 0.42 -0.75 4.29 3.94 2kt1A17 GLU 45 HB2 0.01 0.02 0.17 -0.04 2.09 2.25 2kt1A17 GLU 45 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 2kt1A17 GLU 45 HG2 0.06 0.02 0.04 -0.04 2.34 2.42 2kt1A17 GLU 45 HG3 0.03 -0.00 0.12 -0.04 2.34 2.44 2kt1A17 GLY 46 H -0.09 0.04 0.24 -0.55 8.43 8.07 2kt1A17 GLY 46 HA2 -0.09 0.01 0.36 -0.51 4.01 3.78 2kt1A17 GLY 46 HA3 -0.06 0.27 0.80 -0.51 4.01 4.51 2kt1A17 GLY 47 H -0.09 0.55 0.09 -0.55 8.43 8.43 2kt1A17 GLY 47 HA2 -0.11 0.21 0.84 -0.51 4.01 4.43 2kt1A17 GLY 47 HA3 -0.08 0.10 0.29 -0.51 4.01 3.81 2kt1A17 GLU 48 H -0.21 -0.01 -0.01 -0.55 8.60 7.83 2kt1A17 GLU 48 HA -0.10 0.16 0.25 -0.75 4.29 3.84 2kt1A17 GLU 48 HB2 -0.41 0.04 -0.01 -0.04 2.09 1.66 2kt1A17 GLU 48 HB3 -0.22 0.02 0.03 -0.04 1.99 1.77 2kt1A17 GLU 48 HG2 -1.04 0.08 -0.29 -0.04 2.34 1.05 2kt1A17 GLU 48 HG3 -1.11 0.04 -0.08 -0.04 2.34 1.15 2kt1A17 ARG 49 H -0.42 0.06 -0.45 -0.55 8.46 7.10 2kt1A17 ARG 49 HA -0.97 0.10 0.41 -0.75 4.34 3.13 2kt1A17 ARG 49 HB2 -0.30 0.04 -0.06 -0.04 1.90 1.54 2kt1A17 ARG 49 HB3 -0.34 0.04 0.10 -0.04 1.80 1.56 2kt1A17 ARG 49 HG2 -1.75 0.01 -0.10 -0.04 1.67 -0.22 2kt1A17 ARG 49 HG3 -0.59 -0.08 -0.07 -0.04 1.67 0.88 2kt1A17 ARG 49 HD2 -0.13 0.05 -0.02 -0.04 3.22 3.09 2kt1A17 ARG 49 HD3 -0.20 -0.01 -0.03 -0.04 3.22 2.93 2kt1A17 CYS 50 H -0.13 0.32 -0.70 -0.55 8.50 7.44 2kt1A17 CYS 50 HA -0.01 0.22 0.94 -0.75 4.58 4.98 2kt1A17 CYS 50 HB2 -0.07 0.04 -0.04 -0.04 2.97 2.86 2kt1A17 CYS 50 HB3 -0.07 0.12 0.17 -0.04 2.97 3.16 2kt1A17 PRO 51 HA -0.02 0.08 0.37 -0.51 4.44 4.36 2kt1A17 PRO 51 HB2 0.04 0.10 0.07 -0.04 2.28 2.45 2kt1A17 PRO 51 HB3 0.08 -0.02 -0.01 -0.04 2.02 2.03 2kt1A17 PRO 51 HG2 0.11 0.16 0.12 -0.04 2.03 2.38 2kt1A17 PRO 51 HG3 0.32 0.01 -0.10 -0.04 2.03 2.22 2kt1A17 PRO 51 HD2 0.08 0.13 0.20 -0.04 3.68 4.06 2kt1A17 PRO 51 HD3 0.24 0.15 -0.25 -0.04 3.65 3.75 2kt1A17 GLN 52 H -0.01 0.15 -0.28 -0.55 8.47 7.78 2kt1A17 GLN 52 HA -0.08 0.06 0.30 -0.75 4.36 3.89 2kt1A17 GLN 52 HB2 -0.05 -0.06 0.05 -0.04 2.15 2.05 2kt1A17 GLN 52 HB3 -0.07 0.03 -0.03 -0.04 2.02 1.91 2kt1A17 GLN 52 HG2 -0.06 0.02 0.05 -0.04 2.40 2.36 2kt1A17 GLN 52 HG3 -0.02 0.04 0.07 -0.04 2.39 2.44 2kt1A17 GLN 52 HE21 -0.00 0.07 0.05 -0.04 6.97 7.05 2kt1A17 GLN 52 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 2kt1A17 SER 53 H -0.06 0.12 -0.24 -0.55 8.46 7.73 2kt1A17 SER 53 HA -0.09 0.06 0.33 -0.75 4.49 4.03 2kt1A17 SER 53 HB2 -0.06 -0.07 0.08 -0.04 3.95 3.86 2kt1A17 SER 53 HB3 -0.07 0.16 0.05 -0.04 3.93 4.03 2kt1A17 VAL 54 H -0.08 0.12 -0.56 -0.55 8.24 7.17 2kt1A17 VAL 54 HA -0.09 0.08 0.42 -0.75 4.13 3.79 2kt1A17 VAL 54 HB -0.11 0.14 -0.00 -0.04 2.12 2.10 2kt1A17 VAL 54 HG13 -0.10 -0.03 -0.26 -0.04 0.97 0.54 2kt1A17 VAL 54 HG23 -0.05 0.04 -0.06 -0.04 0.95 0.84 2kt1A17 GLY 55 H -0.16 0.34 -0.31 -0.55 8.43 7.75 2kt1A17 GLY 55 HA2 -0.32 -0.00 0.37 -0.51 4.01 3.55 2kt1A17 GLY 55 HA3 -0.49 0.12 0.55 -0.51 4.01 3.68 2kt1A17 TRP 56 H -0.17 0.54 0.13 -0.55 7.97 7.92 2kt1A17 TRP 56 HA -0.18 0.12 0.98 -0.75 4.62 4.78 2kt1A17 TRP 56 HB2 -0.07 0.04 0.11 -0.04 3.23 3.27 2kt1A17 TRP 56 HB3 -0.09 -0.02 -0.09 -0.04 3.23 2.99 2kt1A17 TRP 56 HD1 -0.06 0.01 -0.10 -0.04 7.22 7.03 2kt1A17 TRP 56 HE1 0.01 -0.02 -0.05 -0.04 10.20 10.09 2kt1A17 TRP 56 HE3 -0.03 0.03 0.01 -0.04 7.59 7.56 2kt1A17 TRP 56 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.37 2kt1A17 TRP 56 HZ3 -0.01 0.01 -0.00 -0.04 7.13 7.08 2kt1A17 TRP 56 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 2kt1A17 MET 57 H -0.32 0.64 0.27 -0.55 8.47 8.51 2kt1A17 MET 57 HA -0.12 0.22 0.84 -0.75 4.52 4.70 2kt1A17 MET 57 HB2 -0.26 0.05 -0.04 -0.04 2.15 1.86 2kt1A17 MET 57 HB3 -0.22 0.04 -0.17 -0.04 2.03 1.65 2kt1A17 MET 57 HG2 -0.46 -0.05 -0.15 -0.04 2.63 1.94 2kt1A17 MET 57 HG3 -1.35 -0.01 -0.11 -0.04 2.56 1.05 2kt1A17 MET 57 HE3 -0.28 0.01 -0.10 -0.04 2.10 1.69 2kt1A17 PRO 58 HA 0.07 0.26 0.89 -0.51 4.44 5.15 2kt1A17 PRO 58 HB2 0.06 0.01 -0.00 -0.04 2.28 2.30 2kt1A17 PRO 58 HB3 0.02 -0.01 -0.00 -0.04 2.02 2.00 2kt1A17 PRO 58 HG2 0.03 -0.05 0.10 -0.04 2.03 2.08 2kt1A17 PRO 58 HG3 0.01 0.07 0.06 -0.04 2.03 2.12 2kt1A17 PRO 58 HD2 -0.05 0.07 0.19 -0.04 3.68 3.85 2kt1A17 PRO 58 HD3 -0.03 0.20 0.16 -0.04 3.65 3.94 2kt1A17 GLY 59 H 0.30 0.61 0.35 -0.55 8.43 9.13 2kt1A17 GLY 59 HA2 0.20 0.18 0.69 -0.51 4.01 4.58 2kt1A17 GLY 59 HA3 0.41 -0.02 0.12 -0.51 4.01 4.01 2kt1A17 LEU 60 H 0.09 0.11 -0.02 -0.55 8.37 8.01 2kt1A17 LEU 60 HA 0.04 0.32 0.88 -0.75 4.35 4.83 2kt1A17 LEU 60 HB2 0.05 0.03 -0.11 -0.04 1.64 1.57 2kt1A17 LEU 60 HB3 0.05 -0.05 0.21 -0.04 1.64 1.80 2kt1A17 LEU 60 HG 0.02 -0.03 -0.38 -0.04 1.64 1.20 2kt1A17 LEU 60 HD13 0.02 0.07 -0.35 -0.04 0.93 0.64 2kt1A17 LEU 60 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2kt1A17 ASN 61 H -0.01 0.39 0.10 -0.55 8.53 8.47 2kt1A17 ASN 61 HA -0.04 0.11 0.61 -0.75 4.76 4.69 2kt1A17 ASN 61 HB2 -0.03 0.10 0.18 -0.04 2.88 3.09 2kt1A17 ASN 61 HB3 -0.03 -0.19 0.07 -0.04 2.79 2.59 2kt1A17 ASN 61 HD21 -0.06 -0.11 0.04 -0.04 7.03 6.86 2kt1A17 ASN 61 HD22 -0.12 0.03 -0.01 -0.04 7.74 7.60 2kt1A17 GLU 62 H -0.02 0.25 0.19 -0.55 8.60 8.48 2kt1A17 GLU 62 HA -0.00 0.13 0.40 -0.75 4.29 4.07 2kt1A17 GLU 62 HB2 -0.01 -0.07 0.15 -0.04 2.09 2.12 2kt1A17 GLU 62 HB3 -0.01 0.04 0.10 -0.04 1.99 2.08 2kt1A17 GLU 62 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.34 2kt1A17 GLU 62 HG3 -0.00 0.30 0.22 -0.04 2.34 2.81 2kt1A17 ARG 63 H -0.02 -0.04 -0.20 -0.55 8.46 7.65 2kt1A17 ARG 63 HA -0.01 0.18 0.63 -0.75 4.34 4.39 2kt1A17 ARG 63 HB2 -0.02 -0.10 0.09 -0.04 1.90 1.83 2kt1A17 ARG 63 HB3 -0.01 0.08 -0.05 -0.04 1.80 1.78 2kt1A17 ARG 63 HG2 -0.01 0.07 -0.01 -0.04 1.67 1.68 2kt1A17 ARG 63 HG3 -0.01 -0.08 -0.01 -0.04 1.67 1.52 2kt1A17 ARG 63 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2kt1A17 ARG 63 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 2kt1A17 THR 64 H -0.01 -0.03 -0.09 -0.55 8.28 7.60 2kt1A17 THR 64 HA -0.01 0.11 0.32 -0.75 4.39 4.06 2kt1A17 THR 64 HB -0.00 0.07 0.10 -0.04 4.32 4.45 2kt1A17 THR 64 HG23 -0.01 -0.02 0.07 -0.04 1.22 1.22 2kt1A17 ARG 65 H -0.00 0.28 -0.39 -0.55 8.46 7.79 2kt1A17 ARG 65 HA 0.00 0.01 0.22 -0.75 4.34 3.83 2kt1A17 ARG 65 HB2 0.00 0.22 0.12 -0.04 1.90 2.20 2kt1A17 ARG 65 HB3 0.00 -0.09 0.17 -0.04 1.80 1.85 2kt1A17 ARG 65 HG2 -0.00 0.19 -0.40 -0.04 1.67 1.42 2kt1A17 ARG 65 HG3 -0.00 -0.06 -0.06 -0.04 1.67 1.51 2kt1A17 ARG 65 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 2kt1A17 ARG 65 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 2kt1A17 GLN 66 H 0.00 -0.02 -0.46 -0.55 8.47 7.45 2kt1A17 GLN 66 HA 0.01 0.16 0.89 -0.75 4.36 4.66 2kt1A17 GLN 66 HB2 0.01 -0.05 -0.04 -0.04 2.15 2.03 2kt1A17 GLN 66 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2kt1A17 GLN 66 HG2 0.00 0.21 -0.27 -0.04 2.40 2.30 2kt1A17 GLN 66 HG3 0.00 -0.01 -0.02 -0.04 2.39 2.32 2kt1A17 GLN 66 HE21 0.00 0.04 -0.05 -0.04 6.97 6.92 2kt1A17 GLN 66 HE22 0.00 -0.06 0.01 -0.04 7.69 7.60 2kt1A17 ARG 67 H 0.02 0.10 0.16 -0.55 8.46 8.20 2kt1A17 ARG 67 HA 0.05 0.33 0.88 -0.75 4.34 4.84 2kt1A17 ARG 67 HB2 0.03 -0.01 0.09 -0.04 1.90 1.97 2kt1A17 ARG 67 HB3 0.05 -0.06 0.17 -0.04 1.80 1.92 2kt1A17 ARG 67 HG2 0.04 0.05 -0.04 -0.04 1.67 1.68 2kt1A17 ARG 67 HG3 0.03 -0.03 -0.02 -0.04 1.67 1.60 2kt1A17 ARG 67 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 2kt1A17 ARG 67 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 2kt1A17 GLY 68 H 0.09 0.27 0.30 -0.55 8.43 8.54 2kt1A17 GLY 68 HA2 0.05 0.05 0.31 -0.51 4.01 3.91 2kt1A17 GLY 68 HA3 0.07 0.16 0.56 -0.51 4.01 4.29 2kt1A17 ASP 69 H 0.05 0.15 0.20 -0.55 8.40 8.25 2kt1A17 ASP 69 HA 0.05 0.16 0.77 -0.75 4.63 4.86 2kt1A17 ASP 69 HB2 -0.04 -0.03 0.12 -0.04 2.71 2.72 2kt1A17 ASP 69 HB3 -0.05 0.07 -0.10 -0.04 2.70 2.59 2kt1A17 PHE 70 H -0.18 0.74 0.33 -0.55 8.34 8.68 2kt1A17 PHE 70 HA 0.08 0.20 0.89 -0.75 4.62 5.05 2kt1A17 PHE 70 HB2 0.08 0.04 -0.02 -0.04 3.15 3.21 2kt1A17 PHE 70 HB3 0.07 -0.01 -0.26 -0.04 3.06 2.81 2kt1A17 PHE 70 HD2 0.04 0.07 -0.28 -0.04 7.28 7.07 2kt1A17 PHE 70 HE2 -0.02 -0.05 -0.38 -0.04 7.38 6.89 2kt1A17 PHE 70 HZ -0.14 -0.02 -0.25 -0.04 7.32 6.86 2kt1A17 PRO 71 HA 0.28 0.28 0.79 -0.51 4.44 5.28 2kt1A17 PRO 71 HB2 0.10 -0.08 0.08 -0.04 2.28 2.34 2kt1A17 PRO 71 HB3 0.28 0.07 0.13 -0.04 2.02 2.46 2kt1A17 PRO 71 HG2 -0.22 -0.03 0.15 -0.04 2.03 1.90 2kt1A17 PRO 71 HG3 -0.52 0.06 0.09 -0.04 2.03 1.62 2kt1A17 PRO 71 HD2 0.22 0.11 0.22 -0.04 3.68 4.19 2kt1A17 PRO 71 HD3 0.19 0.15 0.18 -0.04 3.65 4.12 2kt1A17 GLY 72 H -0.05 0.70 0.24 -0.55 8.43 8.77 2kt1A17 GLY 72 HA2 0.11 0.03 0.20 -0.51 4.01 3.84 2kt1A17 GLY 72 HA3 -0.08 0.14 0.20 -0.51 4.01 3.77 2kt1A17 THR 73 H -0.01 0.09 -0.76 -0.55 8.28 7.06 2kt1A17 THR 73 HA -0.10 0.07 0.43 -0.75 4.39 4.03 2kt1A17 THR 73 HB -0.32 0.01 0.06 -0.04 4.32 4.03 2kt1A17 THR 73 HG23 -0.13 0.01 0.03 -0.04 1.22 1.09 2kt1A17 TYR 74 H 0.14 0.34 -0.29 -0.55 8.29 7.92 2kt1A17 TYR 74 HA 0.08 0.19 0.77 -0.75 4.56 4.85 2kt1A17 TYR 74 HB2 -0.01 0.09 0.06 -0.04 3.06 3.16 2kt1A17 TYR 74 HB3 0.07 -0.07 0.18 -0.04 2.98 3.13 2kt1A17 TYR 74 HD2 -0.09 0.00 -0.01 -0.04 7.15 7.00 2kt1A17 TYR 74 HE2 -0.12 -0.00 -0.05 -0.04 6.85 6.64 2kt1A17 VAL 75 H 0.14 0.33 -0.38 -0.55 8.24 7.78 2kt1A17 VAL 75 HA 0.13 0.27 0.90 -0.75 4.13 4.67 2kt1A17 VAL 75 HB 0.27 -0.04 -0.30 -0.04 2.12 2.01 2kt1A17 VAL 75 HG13 0.12 -0.02 -0.39 -0.04 0.97 0.63 2kt1A17 VAL 75 HG23 0.32 -0.02 -0.16 -0.04 0.95 1.05 2kt1A17 GLU 76 H 0.11 0.60 0.26 -0.55 8.60 9.02 2kt1A17 GLU 76 HA 0.13 0.20 0.93 -0.75 4.29 4.79 2kt1A17 GLU 76 HB2 0.05 0.05 0.05 -0.04 2.09 2.20 2kt1A17 GLU 76 HB3 0.05 0.02 0.01 -0.04 1.99 2.02 2kt1A17 GLU 76 HG2 0.02 0.15 0.10 -0.04 2.34 2.58 2kt1A17 GLU 76 HG3 0.01 -0.11 -0.15 -0.04 2.34 2.05 2kt1A17 PHE 77 H 0.18 0.20 0.17 -0.55 8.34 8.33 2kt1A17 PHE 77 HA -0.33 0.10 0.71 -0.75 4.62 4.36 2kt1A17 PHE 77 HB2 -0.12 0.06 0.09 -0.04 3.15 3.13 2kt1A17 PHE 77 HB3 -0.09 0.03 0.22 -0.04 3.06 3.19 2kt1A17 PHE 77 HD2 -0.43 0.05 -0.13 -0.04 7.28 6.73 2kt1A17 PHE 77 HE2 -0.36 -0.01 -0.16 -0.04 7.38 6.82 2kt1A17 PHE 77 HZ -0.17 -0.03 -0.14 -0.04 7.32 6.94 2kt1A17 LEU 78 H -0.51 0.66 0.43 -0.55 8.37 8.40 2kt1A17 LEU 78 HA -0.22 0.10 0.65 -0.75 4.35 4.12 2kt1A17 LEU 78 HB2 -0.27 -0.02 0.20 -0.04 1.64 1.51 2kt1A17 LEU 78 HB3 -0.18 -0.01 -0.00 -0.04 1.64 1.41 2kt1A17 LEU 78 HG -0.12 0.01 -0.07 -0.04 1.64 1.42 2kt1A17 LEU 78 HD13 -0.07 -0.02 -0.14 -0.04 0.93 0.66 2kt1A17 LEU 78 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.69 2kt1A17 GLY 79 H -0.74 0.19 0.28 -0.55 8.43 7.61 2kt1A17 GLY 79 HA2 -0.62 0.02 0.26 -0.51 4.01 3.17 2kt1A17 GLY 79 HA3 -0.23 0.19 0.58 -0.51 4.01 4.04 2kt1A17 PRO 80 HA 0.03 0.13 0.74 -0.51 4.44 4.83 2kt1A17 PRO 80 HB2 0.01 0.12 0.08 -0.04 2.28 2.44 2kt1A17 PRO 80 HB3 0.23 0.00 0.13 -0.04 2.02 2.34 2kt1A17 PRO 80 HG2 0.06 0.05 0.04 -0.04 2.03 2.14 2kt1A17 PRO 80 HG3 0.17 0.03 0.07 -0.04 2.03 2.27 2kt1A17 PRO 80 HD2 0.04 0.14 0.23 -0.04 3.68 4.05 2kt1A17 PRO 80 HD3 0.23 0.10 0.18 -0.04 3.65 4.13 2kt1A17 LEU 81 H -0.10 0.20 0.26 -0.55 8.37 8.17 2kt1A17 LEU 81 HA -0.04 0.19 0.68 -0.75 4.35 4.43 2kt1A17 LEU 81 HB2 -0.06 -0.11 0.08 -0.04 1.64 1.51 2kt1A17 LEU 81 HB3 -0.03 0.05 0.06 -0.04 1.64 1.67 2kt1A17 LEU 81 HG -0.03 0.06 -0.11 -0.04 1.64 1.52 2kt1A17 LEU 81 HD13 -0.05 -0.05 -0.19 -0.04 0.93 0.61 2kt1A17 LEU 81 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.75 2kt1A17 GLU 82 H -0.02 0.18 0.04 -0.55 8.60 8.25 2kt1A17 GLU 82 HA -0.02 0.22 0.54 -0.75 4.29 4.28 2kt1A17 GLU 82 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 2kt1A17 GLU 82 HB3 -0.01 0.07 0.01 -0.04 1.99 2.02 2kt1A17 GLU 82 HG2 -0.01 -0.02 0.07 -0.04 2.34 2.33 2kt1A17 GLU 82 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37