============================================================================= 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 3.823 1.543 10.327 -99.200 -91.000 TYR 9 0.840 2.509 2.560 2.794 -99.200 -91.000 TYR 13 0.840 -1.144 11.339 -10.766 -99.200 -91.000 PHE 15 1.000 -1.872 4.090 -10.501 -99.200 -91.000 TRP 56 1.040 4.323 -5.597 -7.384 -99.200 -91.000 TRP6 56 1.020 2.169 -5.762 -8.340 -99.200 -91.000 PHE 70 1.000 -0.145 -0.806 -1.608 -99.200 -91.000 TYR 74 0.840 2.620 2.396 -9.939 -99.200 -91.000 PHE 77 1.000 5.260 5.864 6.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kt1A12 MET 1 HA -0.02 -0.17 0.19 -0.75 4.52 3.78 2kt1A12 MET 1 HB2 -0.01 0.01 0.10 -0.04 2.15 2.21 2kt1A12 MET 1 HB3 -0.01 0.01 -0.05 -0.04 2.03 1.93 2kt1A12 MET 1 HG2 -0.01 0.01 0.03 -0.04 2.63 2.62 2kt1A12 MET 1 HG3 -0.01 0.01 0.01 -0.04 2.56 2.53 2kt1A12 MET 1 HE3 -0.01 0.01 0.01 -0.04 2.10 2.06 2kt1A12 ALA 2 H -0.02 -0.10 0.04 -0.55 8.40 7.77 2kt1A12 ALA 2 HA -0.02 0.24 0.87 -0.75 4.34 4.68 2kt1A12 ALA 2 HB3 -0.03 -0.02 -0.00 -0.04 1.41 1.32 2kt1A12 GLY 3 H -0.04 -0.10 -0.01 -0.55 8.43 7.73 2kt1A12 GLY 3 HA2 -0.05 0.30 0.45 -0.51 4.01 4.20 2kt1A12 GLY 3 HA3 -0.04 0.15 0.52 -0.51 4.01 4.13 2kt1A12 PRO 4 HA -0.24 0.08 0.34 -0.51 4.44 4.11 2kt1A12 PRO 4 HB2 -0.05 0.03 0.13 -0.04 2.28 2.34 2kt1A12 PRO 4 HB3 -0.08 0.02 0.16 -0.04 2.02 2.07 2kt1A12 PRO 4 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 2kt1A12 PRO 4 HG3 -0.04 0.02 0.11 -0.04 2.03 2.08 2kt1A12 PRO 4 HD2 -0.04 0.23 0.20 -0.04 3.68 4.03 2kt1A12 PRO 4 HD3 -0.04 0.06 0.29 -0.04 3.65 3.92 2kt1A12 GLU 5 H -0.09 0.30 -0.94 -0.55 8.60 7.32 2kt1A12 GLU 5 HA -0.04 0.05 0.40 -0.75 4.29 3.94 2kt1A12 GLU 5 HB2 -0.05 0.00 -0.02 -0.04 2.09 1.98 2kt1A12 GLU 5 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.90 2kt1A12 GLU 5 HG2 -0.04 0.09 -0.27 -0.04 2.34 2.08 2kt1A12 GLU 5 HG3 -0.02 -0.01 -0.05 -0.04 2.34 2.22 2kt1A12 GLY 6 H -0.20 0.25 -0.12 -0.55 8.43 7.81 2kt1A12 GLY 6 HA2 -0.07 -0.04 0.43 -0.51 4.01 3.82 2kt1A12 GLY 6 HA3 -0.01 0.10 0.37 -0.51 4.01 3.95 2kt1A12 PHE 7 H 0.22 0.81 0.29 -0.55 8.34 9.11 2kt1A12 PHE 7 HA 0.02 0.20 0.90 -0.75 4.62 4.99 2kt1A12 PHE 7 HB2 0.09 -0.01 0.04 -0.04 3.15 3.23 2kt1A12 PHE 7 HB3 0.21 0.04 -0.06 -0.04 3.06 3.21 2kt1A12 PHE 7 HD2 0.22 -0.00 -0.19 -0.04 7.28 7.26 2kt1A12 PHE 7 HE2 0.09 -0.00 -0.07 -0.04 7.38 7.36 2kt1A12 PHE 7 HZ 0.04 -0.00 -0.05 -0.04 7.32 7.26 2kt1A12 GLN 8 H -0.01 0.76 0.33 -0.55 8.47 9.00 2kt1A12 GLN 8 HA 0.07 0.27 0.95 -0.75 4.36 4.90 2kt1A12 GLN 8 HB2 -0.07 0.06 0.12 -0.04 2.15 2.21 2kt1A12 GLN 8 HB3 -0.02 0.03 -0.02 -0.04 2.02 1.97 2kt1A12 GLN 8 HG2 0.01 -0.03 -0.17 -0.04 2.40 2.18 2kt1A12 GLN 8 HG3 -0.02 -0.06 -0.20 -0.04 2.39 2.08 2kt1A12 GLN 8 HE21 -0.01 -0.02 -0.10 -0.04 6.97 6.80 2kt1A12 GLN 8 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.59 2kt1A12 TYR 9 H 0.21 0.64 0.42 -0.55 8.29 9.01 2kt1A12 TYR 9 HA 0.09 0.19 1.09 -0.75 4.56 5.17 2kt1A12 TYR 9 HB2 0.05 -0.06 0.05 -0.04 3.06 3.06 2kt1A12 TYR 9 HB3 0.11 0.02 0.06 -0.04 2.98 3.12 2kt1A12 TYR 9 HD2 0.25 0.06 -0.27 -0.04 7.15 7.16 2kt1A12 TYR 9 HE2 0.19 0.02 -0.07 -0.04 6.85 6.95 2kt1A12 ARG 10 H 0.18 0.47 0.33 -0.55 8.46 8.88 2kt1A12 ARG 10 HA 0.02 0.35 1.15 -0.75 4.34 5.10 2kt1A12 ARG 10 HB2 0.01 -0.01 -0.07 -0.04 1.90 1.79 2kt1A12 ARG 10 HB3 0.04 -0.09 0.09 -0.04 1.80 1.79 2kt1A12 ARG 10 HG2 -0.01 0.10 -0.14 -0.04 1.67 1.57 2kt1A12 ARG 10 HG3 -0.02 0.03 -0.09 -0.04 1.67 1.55 2kt1A12 ARG 10 HD2 -0.02 -0.04 -0.12 -0.04 3.22 2.99 2kt1A12 ARG 10 HD3 -0.03 0.01 -0.06 -0.04 3.22 3.10 2kt1A12 ALA 11 H -0.01 0.66 0.19 -0.55 8.40 8.69 2kt1A12 ALA 11 HA 0.06 0.13 0.74 -0.75 4.34 4.52 2kt1A12 ALA 11 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2kt1A12 LEU 12 H 0.12 0.39 0.28 -0.55 8.37 8.62 2kt1A12 LEU 12 HA -0.12 0.04 0.47 -0.75 4.35 3.98 2kt1A12 LEU 12 HB2 0.24 0.03 0.18 -0.04 1.64 2.04 2kt1A12 LEU 12 HB3 -0.12 -0.03 0.04 -0.04 1.64 1.49 2kt1A12 LEU 12 HG 0.11 0.14 0.11 -0.04 1.64 1.96 2kt1A12 LEU 12 HD13 0.15 -0.00 -0.05 -0.04 0.93 0.99 2kt1A12 LEU 12 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.75 2kt1A12 TYR 13 H 0.09 0.15 0.04 -0.55 8.29 8.02 2kt1A12 TYR 13 HA -0.18 0.21 0.86 -0.75 4.56 4.70 2kt1A12 TYR 13 HB2 -0.35 -0.03 -0.00 -0.04 3.06 2.64 2kt1A12 TYR 13 HB3 -0.37 0.09 0.03 -0.04 2.98 2.68 2kt1A12 TYR 13 HD2 -0.02 -0.00 -0.02 -0.04 7.15 7.07 2kt1A12 TYR 13 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.78 2kt1A12 PRO 14 HA -0.20 0.30 0.47 -0.51 4.44 4.50 2kt1A12 PRO 14 HB2 -0.11 -0.01 -0.00 -0.04 2.28 2.12 2kt1A12 PRO 14 HB3 -0.10 0.00 0.16 -0.04 2.02 2.04 2kt1A12 PRO 14 HG2 -0.11 0.01 0.14 -0.04 2.03 2.03 2kt1A12 PRO 14 HG3 -0.07 0.04 0.11 -0.04 2.03 2.07 2kt1A12 PRO 14 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 2kt1A12 PRO 14 HD3 -0.10 0.15 0.20 -0.04 3.65 3.86 2kt1A12 PHE 15 H -0.07 0.61 0.35 -0.55 8.34 8.68 2kt1A12 PHE 15 HA -0.06 0.14 0.93 -0.75 4.62 4.88 2kt1A12 PHE 15 HB2 -0.11 -0.04 0.22 -0.04 3.15 3.18 2kt1A12 PHE 15 HB3 -0.14 -0.00 0.01 -0.04 3.06 2.88 2kt1A12 PHE 15 HD2 -0.15 -0.03 0.00 -0.04 7.28 7.06 2kt1A12 PHE 15 HE2 -0.08 -0.03 -0.01 -0.04 7.38 7.22 2kt1A12 PHE 15 HZ 0.07 -0.01 -0.02 -0.04 7.32 7.31 2kt1A12 ARG 16 H 0.08 0.22 0.12 -0.55 8.46 8.33 2kt1A12 ARG 16 HA 0.05 0.14 0.89 -0.75 4.34 4.66 2kt1A12 ARG 16 HB2 0.03 0.01 -0.02 -0.04 1.90 1.87 2kt1A12 ARG 16 HB3 0.02 0.04 -0.04 -0.04 1.80 1.78 2kt1A12 ARG 16 HG2 0.03 0.01 0.10 -0.04 1.67 1.77 2kt1A12 ARG 16 HG3 0.03 -0.03 -0.05 -0.04 1.67 1.58 2kt1A12 ARG 16 HD2 0.01 0.00 -0.06 -0.04 3.22 3.14 2kt1A12 ARG 16 HD3 0.01 0.03 -0.03 -0.04 3.22 3.18 2kt1A12 ARG 17 H 0.04 0.22 -0.02 -0.55 8.46 8.15 2kt1A12 ARG 17 HA 0.05 0.14 0.93 -0.75 4.34 4.70 2kt1A12 ARG 17 HB2 0.06 -0.02 -0.19 -0.04 1.90 1.71 2kt1A12 ARG 17 HB3 0.07 0.17 -0.09 -0.04 1.80 1.90 2kt1A12 ARG 17 HG2 0.04 0.10 -0.35 -0.04 1.67 1.42 2kt1A12 ARG 17 HG3 0.04 -0.03 -0.10 -0.04 1.67 1.54 2kt1A12 ARG 17 HD2 0.09 -0.02 0.04 -0.04 3.22 3.28 2kt1A12 ARG 17 HD3 0.05 -0.00 0.09 -0.04 3.22 3.32 2kt1A12 GLU 18 H 0.04 0.19 0.08 -0.55 8.60 8.36 2kt1A12 GLU 18 HA 0.03 0.12 0.51 -0.75 4.29 4.19 2kt1A12 GLU 18 HB2 0.03 -0.02 0.07 -0.04 2.09 2.12 2kt1A12 GLU 18 HB3 0.02 0.04 0.05 -0.04 1.99 2.06 2kt1A12 GLU 18 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 2kt1A12 GLU 18 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 2kt1A12 ARG 19 H 0.05 -0.00 -0.21 -0.55 8.46 7.74 2kt1A12 ARG 19 HA 0.03 0.23 0.75 -0.75 4.34 4.60 2kt1A12 ARG 19 HB2 0.06 -0.03 0.13 -0.04 1.90 2.02 2kt1A12 ARG 19 HB3 0.05 -0.07 0.02 -0.04 1.80 1.76 2kt1A12 ARG 19 HG2 0.03 -0.03 -0.05 -0.04 1.67 1.58 2kt1A12 ARG 19 HG3 0.03 0.02 0.01 -0.04 1.67 1.69 2kt1A12 ARG 19 HD2 0.01 -0.02 0.02 -0.04 3.22 3.18 2kt1A12 ARG 19 HD3 0.02 0.09 0.03 -0.04 3.22 3.32 2kt1A12 PRO 20 HA 0.06 0.11 0.24 -0.51 4.44 4.34 2kt1A12 PRO 20 HB2 0.04 0.05 0.05 -0.04 2.28 2.38 2kt1A12 PRO 20 HB3 0.04 0.03 0.09 -0.04 2.02 2.13 2kt1A12 PRO 20 HG2 0.03 0.00 0.00 -0.04 2.03 2.02 2kt1A12 PRO 20 HG3 0.02 0.04 0.07 -0.04 2.03 2.13 2kt1A12 PRO 20 HD2 0.03 0.02 0.25 -0.04 3.68 3.93 2kt1A12 PRO 20 HD3 0.03 0.34 0.20 -0.04 3.65 4.17 2kt1A12 GLU 21 H 0.06 -0.06 -0.73 -0.55 8.60 7.32 2kt1A12 GLU 21 HA 0.07 0.06 0.52 -0.75 4.29 4.19 2kt1A12 GLU 21 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 2kt1A12 GLU 21 HB3 0.07 -0.05 -0.01 -0.04 1.99 1.95 2kt1A12 GLU 21 HG2 -0.07 0.02 -0.27 -0.04 2.34 1.98 2kt1A12 GLU 21 HG3 -0.14 0.01 0.01 -0.04 2.34 2.18 2kt1A12 ASP 22 H 0.18 0.25 -0.17 -0.55 8.40 8.11 2kt1A12 ASP 22 HA 0.35 0.28 0.65 -0.75 4.63 5.16 2kt1A12 ASP 22 HB2 0.30 -0.08 0.03 -0.04 2.71 2.92 2kt1A12 ASP 22 HB3 0.11 0.00 0.03 -0.04 2.70 2.80 2kt1A12 LEU 23 H 0.04 0.14 0.09 -0.55 8.37 8.10 2kt1A12 LEU 23 HA 0.07 0.10 0.61 -0.75 4.35 4.38 2kt1A12 LEU 23 HB2 0.12 0.11 -0.40 -0.04 1.64 1.42 2kt1A12 LEU 23 HB3 0.07 -0.04 -0.19 -0.04 1.64 1.44 2kt1A12 LEU 23 HG 0.03 0.05 -0.30 -0.04 1.64 1.38 2kt1A12 LEU 23 HD13 0.06 -0.03 -0.09 -0.04 0.93 0.83 2kt1A12 LEU 23 HD23 0.05 -0.03 -0.16 -0.04 0.89 0.70 2kt1A12 GLU 24 H 0.04 0.14 0.07 -0.55 8.60 8.31 2kt1A12 GLU 24 HA 0.05 0.31 0.67 -0.75 4.29 4.57 2kt1A12 GLU 24 HB2 0.02 -0.05 0.20 -0.04 2.09 2.22 2kt1A12 GLU 24 HB3 0.02 -0.00 0.02 -0.04 1.99 1.99 2kt1A12 GLU 24 HG2 0.02 0.00 0.04 -0.04 2.34 2.36 2kt1A12 GLU 24 HG3 0.03 0.04 0.12 -0.04 2.34 2.49 2kt1A12 LEU 25 H 0.09 0.45 0.47 -0.55 8.37 8.82 2kt1A12 LEU 25 HA -0.00 0.07 0.88 -0.75 4.35 4.54 2kt1A12 LEU 25 HB2 0.30 -0.01 0.17 -0.04 1.64 2.05 2kt1A12 LEU 25 HB3 0.07 -0.00 0.01 -0.04 1.64 1.68 2kt1A12 LEU 25 HG 0.04 0.30 -0.05 -0.04 1.64 1.89 2kt1A12 LEU 25 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 2kt1A12 LEU 25 HD23 -0.11 0.01 -0.28 -0.04 0.89 0.46 2kt1A12 LEU 26 H -0.03 0.09 0.11 -0.55 8.37 8.00 2kt1A12 LEU 26 HA -0.07 0.19 0.82 -0.75 4.35 4.54 2kt1A12 LEU 26 HB2 -0.03 -0.11 0.00 -0.04 1.64 1.45 2kt1A12 LEU 26 HB3 -0.04 0.14 -0.10 -0.04 1.64 1.59 2kt1A12 LEU 26 HG -0.02 0.00 -0.08 -0.04 1.64 1.50 2kt1A12 LEU 26 HD13 -0.04 0.02 -0.01 -0.04 0.93 0.86 2kt1A12 LEU 26 HD23 -0.02 -0.00 -0.44 -0.04 0.89 0.39 2kt1A12 PRO 27 HA -0.15 0.18 0.03 -0.51 4.44 3.99 2kt1A12 PRO 27 HB2 -0.13 0.04 0.07 -0.04 2.28 2.21 2kt1A12 PRO 27 HB3 -0.17 0.03 0.15 -0.04 2.02 1.99 2kt1A12 PRO 27 HG2 -0.07 0.03 0.13 -0.04 2.03 2.07 2kt1A12 PRO 27 HG3 -0.08 0.02 0.11 -0.04 2.03 2.04 2kt1A12 PRO 27 HD2 -0.06 0.06 0.15 -0.04 3.68 3.78 2kt1A12 PRO 27 HD3 -0.10 0.10 0.13 -0.04 3.65 3.75 2kt1A12 GLY 28 H -0.10 0.70 0.39 -0.55 8.43 8.88 2kt1A12 GLY 28 HA2 -0.06 -0.01 0.35 -0.51 4.01 3.78 2kt1A12 GLY 28 HA3 -0.06 0.07 0.68 -0.51 4.01 4.18 2kt1A12 ASP 29 H -0.05 0.42 0.08 -0.55 8.40 8.30 2kt1A12 ASP 29 HA -0.03 0.16 0.71 -0.75 4.63 4.71 2kt1A12 ASP 29 HB2 -0.04 0.01 -0.04 -0.04 2.71 2.61 2kt1A12 ASP 29 HB3 -0.04 0.05 0.14 -0.04 2.70 2.81 2kt1A12 VAL 30 H -0.02 0.11 0.20 -0.55 8.24 7.98 2kt1A12 VAL 30 HA -0.00 0.40 1.12 -0.75 4.13 4.89 2kt1A12 VAL 30 HB -0.01 -0.07 0.13 -0.04 2.12 2.13 2kt1A12 VAL 30 HG13 -0.00 0.02 -0.12 -0.04 0.97 0.82 2kt1A12 VAL 30 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.80 2kt1A12 LEU 31 H 0.03 0.71 0.25 -0.55 8.37 8.81 2kt1A12 LEU 31 HA -0.03 0.34 1.04 -0.75 4.35 4.96 2kt1A12 LEU 31 HB2 -0.08 -0.07 0.04 -0.04 1.64 1.48 2kt1A12 LEU 31 HB3 -0.25 0.04 -0.16 -0.04 1.64 1.22 2kt1A12 LEU 31 HG -0.26 0.02 -0.22 -0.04 1.64 1.15 2kt1A12 LEU 31 HD13 -0.12 -0.06 -0.42 -0.04 0.93 0.29 2kt1A12 LEU 31 HD23 -1.19 0.01 -0.24 -0.04 0.89 -0.56 2kt1A12 VAL 32 H 0.06 0.57 0.24 -0.55 8.24 8.57 2kt1A12 VAL 32 HA 0.12 0.16 0.69 -0.75 4.13 4.34 2kt1A12 VAL 32 HB 0.06 -0.03 0.15 -0.04 2.12 2.26 2kt1A12 VAL 32 HG13 0.05 -0.01 -0.24 -0.04 0.97 0.73 2kt1A12 VAL 32 HG23 0.03 0.02 -0.11 -0.04 0.95 0.84 2kt1A12 VAL 33 H 0.27 0.70 0.34 -0.55 8.24 9.00 2kt1A12 VAL 33 HA 0.21 0.14 1.04 -0.75 4.13 4.77 2kt1A12 VAL 33 HB 0.49 0.02 0.15 -0.04 2.12 2.74 2kt1A12 VAL 33 HG13 0.20 0.09 -0.04 -0.04 0.97 1.18 2kt1A12 VAL 33 HG23 0.48 0.02 -0.21 -0.04 0.95 1.19 2kt1A12 SER 34 H 0.13 0.20 0.20 -0.55 8.46 8.45 2kt1A12 SER 34 HA 0.08 0.18 0.58 -0.75 4.49 4.57 2kt1A12 SER 34 HB2 0.06 0.04 0.20 -0.04 3.95 4.21 2kt1A12 SER 34 HB3 0.07 0.10 0.14 -0.04 3.93 4.20 2kt1A12 ARG 35 H 0.06 0.69 0.43 -0.55 8.46 9.09 2kt1A12 ARG 35 HA 0.26 0.06 0.50 -0.75 4.34 4.41 2kt1A12 ARG 35 HB2 0.05 0.10 0.02 -0.04 1.90 2.02 2kt1A12 ARG 35 HB3 0.05 0.05 0.12 -0.04 1.80 1.98 2kt1A12 ARG 35 HG2 0.10 -0.05 -0.20 -0.04 1.67 1.48 2kt1A12 ARG 35 HG3 0.22 -0.04 0.04 -0.04 1.67 1.85 2kt1A12 ARG 35 HD2 0.04 0.04 0.00 -0.04 3.22 3.26 2kt1A12 ARG 35 HD3 0.07 -0.04 -0.02 -0.04 3.22 3.19 2kt1A12 ALA 36 H 0.06 0.15 -0.10 -0.55 8.40 7.97 2kt1A12 ALA 36 HA 0.05 0.10 0.41 -0.75 4.34 4.14 2kt1A12 ALA 36 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 2kt1A12 ALA 37 H 0.08 0.06 -0.28 -0.55 8.40 7.72 2kt1A12 ALA 37 HA 0.05 0.06 0.42 -0.75 4.34 4.12 2kt1A12 ALA 37 HB3 0.08 0.05 0.14 -0.04 1.41 1.63 2kt1A12 LEU 38 H 0.10 0.37 -0.17 -0.55 8.37 8.12 2kt1A12 LEU 38 HA 0.03 0.06 0.43 -0.75 4.35 4.11 2kt1A12 LEU 38 HB2 0.10 0.11 0.14 -0.04 1.64 1.95 2kt1A12 LEU 38 HB3 0.01 -0.02 0.01 -0.04 1.64 1.61 2kt1A12 LEU 38 HG 0.17 0.12 0.00 -0.04 1.64 1.90 2kt1A12 LEU 38 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 2kt1A12 LEU 38 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.85 2kt1A12 GLN 39 H 0.06 0.56 -0.09 -0.55 8.47 8.45 2kt1A12 GLN 39 HA 0.02 0.04 0.41 -0.75 4.36 4.08 2kt1A12 GLN 39 HB2 0.04 0.07 0.15 -0.04 2.15 2.36 2kt1A12 GLN 39 HB3 0.03 -0.03 0.02 -0.04 2.02 2.00 2kt1A12 GLN 39 HG2 0.07 0.19 0.07 -0.04 2.40 2.68 2kt1A12 GLN 39 HG3 0.05 -0.06 -0.03 -0.04 2.39 2.30 2kt1A12 GLN 39 HE21 0.07 -0.01 -0.02 -0.04 6.97 6.98 2kt1A12 GLN 39 HE22 0.04 -0.04 -0.02 -0.04 7.69 7.62 2kt1A12 ALA 40 H 0.03 0.53 -0.23 -0.55 8.40 8.18 2kt1A12 ALA 40 HA 0.01 0.02 0.48 -0.75 4.34 4.10 2kt1A12 ALA 40 HB3 0.02 0.01 0.11 -0.04 1.41 1.52 2kt1A12 LEU 41 H 0.02 0.53 -0.07 -0.55 8.37 8.30 2kt1A12 LEU 41 HA -0.00 0.04 0.51 -0.75 4.35 4.14 2kt1A12 LEU 41 HB2 -0.00 0.00 0.14 -0.04 1.64 1.75 2kt1A12 LEU 41 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.65 2kt1A12 LEU 41 HG 0.01 0.26 0.10 -0.04 1.64 1.97 2kt1A12 LEU 41 HD13 -0.02 -0.04 -0.04 -0.04 0.93 0.79 2kt1A12 LEU 41 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.88 2kt1A12 GLY 42 H 0.01 0.21 -0.68 -0.55 8.43 7.42 2kt1A12 GLY 42 HA2 -0.00 0.06 0.22 -0.51 4.01 3.78 2kt1A12 GLY 42 HA3 -0.01 0.08 0.57 -0.51 4.01 4.15 2kt1A12 VAL 43 H -0.01 0.51 -0.06 -0.55 8.24 8.13 2kt1A12 VAL 43 HA -0.03 0.04 0.39 -0.75 4.13 3.78 2kt1A12 VAL 43 HB -0.03 -0.07 0.04 -0.04 2.12 2.02 2kt1A12 VAL 43 HG13 -0.08 -0.01 -0.24 -0.04 0.97 0.60 2kt1A12 VAL 43 HG23 -0.03 0.03 -0.04 -0.04 0.95 0.87 2kt1A12 ALA 44 H -0.03 0.21 0.21 -0.55 8.40 8.24 2kt1A12 ALA 44 HA -0.02 0.07 0.37 -0.75 4.34 4.01 2kt1A12 ALA 44 HB3 -0.02 0.03 0.04 -0.04 1.41 1.41 2kt1A12 GLU 45 H -0.02 0.16 0.12 -0.55 8.60 8.32 2kt1A12 GLU 45 HA -0.05 -0.03 0.43 -0.75 4.29 3.88 2kt1A12 GLU 45 HB2 -0.01 0.02 0.19 -0.04 2.09 2.25 2kt1A12 GLU 45 HB3 -0.01 0.02 0.05 -0.04 1.99 2.02 2kt1A12 GLU 45 HG2 0.01 0.02 0.05 -0.04 2.34 2.37 2kt1A12 GLU 45 HG3 0.00 0.01 0.11 -0.04 2.34 2.42 2kt1A12 GLY 46 H -0.10 -0.01 0.27 -0.55 8.43 8.05 2kt1A12 GLY 46 HA2 -0.06 0.01 0.36 -0.51 4.01 3.81 2kt1A12 GLY 46 HA3 -0.04 0.23 0.63 -0.51 4.01 4.32 2kt1A12 GLY 47 H -0.09 0.62 0.18 -0.55 8.43 8.59 2kt1A12 GLY 47 HA2 -0.08 0.21 0.75 -0.51 4.01 4.38 2kt1A12 GLY 47 HA3 -0.08 0.10 0.26 -0.51 4.01 3.79 2kt1A12 GLU 48 H -0.21 0.01 -0.01 -0.55 8.60 7.85 2kt1A12 GLU 48 HA -0.25 0.14 0.29 -0.75 4.29 3.71 2kt1A12 GLU 48 HB2 -0.76 0.05 -0.01 -0.04 2.09 1.33 2kt1A12 GLU 48 HB3 -0.40 0.04 0.02 -0.04 1.99 1.61 2kt1A12 GLU 48 HG2 -0.78 0.09 -0.29 -0.04 2.34 1.32 2kt1A12 GLU 48 HG3 -0.67 0.05 -0.08 -0.04 2.34 1.60 2kt1A12 ARG 49 H -0.30 0.05 -0.47 -0.55 8.46 7.19 2kt1A12 ARG 49 HA -0.51 0.12 0.50 -0.75 4.34 3.71 2kt1A12 ARG 49 HB2 -0.11 0.06 -0.05 -0.04 1.90 1.75 2kt1A12 ARG 49 HB3 -0.03 0.03 0.12 -0.04 1.80 1.89 2kt1A12 ARG 49 HG2 0.06 0.06 -0.03 -0.04 1.67 1.72 2kt1A12 ARG 49 HG3 -0.32 -0.12 -0.12 -0.04 1.67 1.08 2kt1A12 ARG 49 HD2 0.01 0.03 -0.01 -0.04 3.22 3.22 2kt1A12 ARG 49 HD3 0.05 0.01 -0.03 -0.04 3.22 3.21 2kt1A12 CYS 50 H -0.14 0.35 -0.87 -0.55 8.50 7.29 2kt1A12 CYS 50 HA -0.01 0.16 0.71 -0.75 4.58 4.69 2kt1A12 CYS 50 HB2 -0.04 0.07 -0.09 -0.04 2.97 2.87 2kt1A12 CYS 50 HB3 -0.05 0.07 0.16 -0.04 2.97 3.10 2kt1A12 PRO 51 HA -0.07 0.10 0.32 -0.51 4.44 4.29 2kt1A12 PRO 51 HB2 -0.10 -0.02 0.01 -0.04 2.28 2.13 2kt1A12 PRO 51 HB3 -0.05 0.05 0.04 -0.04 2.02 2.02 2kt1A12 PRO 51 HG2 0.06 0.13 0.06 -0.04 2.03 2.24 2kt1A12 PRO 51 HG3 0.26 0.01 -0.05 -0.04 2.03 2.21 2kt1A12 PRO 51 HD2 0.06 0.15 0.04 -0.04 3.68 3.89 2kt1A12 PRO 51 HD3 0.11 0.20 -0.12 -0.04 3.65 3.80 2kt1A12 GLN 52 H -0.03 0.21 -0.26 -0.55 8.47 7.85 2kt1A12 GLN 52 HA -0.10 -0.08 0.25 -0.75 4.36 3.67 2kt1A12 GLN 52 HB2 -0.07 0.02 0.01 -0.04 2.15 2.06 2kt1A12 GLN 52 HB3 -0.07 0.08 -0.05 -0.04 2.02 1.95 2kt1A12 GLN 52 HG2 -0.03 0.06 -0.01 -0.04 2.40 2.38 2kt1A12 GLN 52 HG3 -0.02 -0.09 -0.04 -0.04 2.39 2.20 2kt1A12 GLN 52 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 2kt1A12 GLN 52 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.58 2kt1A12 SER 53 H -0.04 0.17 -0.39 -0.55 8.46 7.65 2kt1A12 SER 53 HA -0.03 0.07 0.49 -0.75 4.49 4.27 2kt1A12 SER 53 HB2 -0.03 -0.07 0.06 -0.04 3.95 3.87 2kt1A12 SER 53 HB3 -0.04 0.16 0.09 -0.04 3.93 4.11 2kt1A12 VAL 54 H -0.06 0.22 -0.16 -0.55 8.24 7.70 2kt1A12 VAL 54 HA -0.04 0.05 0.41 -0.75 4.13 3.80 2kt1A12 VAL 54 HB -0.09 0.08 0.06 -0.04 2.12 2.13 2kt1A12 VAL 54 HG13 -0.06 -0.01 -0.16 -0.04 0.97 0.70 2kt1A12 VAL 54 HG23 -0.06 0.03 -0.05 -0.04 0.95 0.82 2kt1A12 GLY 55 H -0.08 0.41 -0.12 -0.55 8.43 8.10 2kt1A12 GLY 55 HA2 -0.05 -0.03 0.26 -0.51 4.01 3.68 2kt1A12 GLY 55 HA3 0.06 0.15 0.61 -0.51 4.01 4.31 2kt1A12 TRP 56 H 0.33 0.17 0.14 -0.55 7.97 8.07 2kt1A12 TRP 56 HA -0.19 0.07 0.29 -0.75 4.62 4.04 2kt1A12 TRP 56 HB2 -0.08 0.03 0.13 -0.04 3.23 3.27 2kt1A12 TRP 56 HB3 -0.09 0.02 -0.11 -0.04 3.23 3.01 2kt1A12 TRP 56 HD1 -0.05 -0.01 0.03 -0.04 7.22 7.15 2kt1A12 TRP 56 HE1 -0.01 0.00 -0.03 -0.04 10.20 10.12 2kt1A12 TRP 56 HE3 -0.03 0.02 -0.23 -0.04 7.59 7.30 2kt1A12 TRP 56 HZ2 0.01 -0.01 -0.05 -0.04 7.44 7.35 2kt1A12 TRP 56 HZ3 0.01 0.18 -0.45 -0.04 7.13 6.83 2kt1A12 TRP 56 HH2 -0.00 -0.05 -0.12 -0.04 7.19 6.98 2kt1A12 MET 57 H -0.55 0.62 0.34 -0.55 8.47 8.34 2kt1A12 MET 57 HA -0.13 0.24 0.87 -0.75 4.52 4.74 2kt1A12 MET 57 HB2 -0.88 -0.04 0.02 -0.04 2.15 1.21 2kt1A12 MET 57 HB3 -0.24 0.01 -0.06 -0.04 2.03 1.71 2kt1A12 MET 57 HG2 -0.15 0.07 -0.26 -0.04 2.63 2.25 2kt1A12 MET 57 HG3 -0.30 0.13 -0.38 -0.04 2.56 1.97 2kt1A12 MET 57 HE3 -0.60 -0.01 -0.04 -0.04 2.10 1.41 2kt1A12 PRO 58 HA 0.08 0.33 0.74 -0.51 4.44 5.08 2kt1A12 PRO 58 HB2 0.07 -0.01 0.01 -0.04 2.28 2.30 2kt1A12 PRO 58 HB3 0.05 0.03 0.03 -0.04 2.02 2.09 2kt1A12 PRO 58 HG2 0.04 -0.08 0.16 -0.04 2.03 2.12 2kt1A12 PRO 58 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 2kt1A12 PRO 58 HD2 -0.03 0.06 0.18 -0.04 3.68 3.85 2kt1A12 PRO 58 HD3 -0.01 0.20 0.14 -0.04 3.65 3.94 2kt1A12 GLY 59 H 0.27 0.73 0.36 -0.55 8.43 9.24 2kt1A12 GLY 59 HA2 0.22 0.11 0.79 -0.51 4.01 4.62 2kt1A12 GLY 59 HA3 0.48 -0.02 0.07 -0.51 4.01 4.03 2kt1A12 LEU 60 H 0.14 0.62 0.19 -0.55 8.37 8.77 2kt1A12 LEU 60 HA 0.07 0.17 0.76 -0.75 4.35 4.60 2kt1A12 LEU 60 HB2 0.06 0.01 0.03 -0.04 1.64 1.70 2kt1A12 LEU 60 HB3 0.06 -0.04 0.18 -0.04 1.64 1.80 2kt1A12 LEU 60 HG 0.03 -0.03 -0.46 -0.04 1.64 1.13 2kt1A12 LEU 60 HD13 0.04 0.01 -0.25 -0.04 0.93 0.68 2kt1A12 LEU 60 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2kt1A12 ASN 61 H 0.03 0.55 0.15 -0.55 8.53 8.71 2kt1A12 ASN 61 HA -0.03 0.13 0.80 -0.75 4.76 4.91 2kt1A12 ASN 61 HB2 -0.01 0.12 0.06 -0.04 2.88 3.01 2kt1A12 ASN 61 HB3 0.01 -0.05 0.27 -0.04 2.79 2.99 2kt1A12 ASN 61 HD21 -0.05 0.03 0.02 -0.04 7.03 6.99 2kt1A12 ASN 61 HD22 -0.02 -0.12 0.14 -0.04 7.74 7.70 2kt1A12 GLU 62 H -0.01 0.47 0.30 -0.55 8.60 8.81 2kt1A12 GLU 62 HA 0.00 0.09 0.28 -0.75 4.29 3.90 2kt1A12 GLU 62 HB2 -0.01 -0.10 0.23 -0.04 2.09 2.17 2kt1A12 GLU 62 HB3 -0.01 0.03 0.11 -0.04 1.99 2.08 2kt1A12 GLU 62 HG2 0.00 0.13 0.09 -0.04 2.34 2.53 2kt1A12 GLU 62 HG3 -0.00 -0.06 0.05 -0.04 2.34 2.29 2kt1A12 ARG 63 H -0.01 -0.02 -0.29 -0.55 8.46 7.60 2kt1A12 ARG 63 HA -0.01 0.16 0.57 -0.75 4.34 4.31 2kt1A12 ARG 63 HB2 -0.01 -0.08 0.11 -0.04 1.90 1.88 2kt1A12 ARG 63 HB3 -0.01 0.06 -0.02 -0.04 1.80 1.80 2kt1A12 ARG 63 HG2 -0.02 -0.11 0.04 -0.04 1.67 1.54 2kt1A12 ARG 63 HG3 -0.02 0.02 -0.03 -0.04 1.67 1.60 2kt1A12 ARG 63 HD2 -0.02 0.06 -0.08 -0.04 3.22 3.13 2kt1A12 ARG 63 HD3 -0.02 0.05 -0.02 -0.04 3.22 3.20 2kt1A12 THR 64 H 0.00 0.04 0.02 -0.55 8.28 7.79 2kt1A12 THR 64 HA 0.00 0.17 0.49 -0.75 4.39 4.30 2kt1A12 THR 64 HB 0.01 0.04 0.08 -0.04 4.32 4.42 2kt1A12 THR 64 HG23 0.01 0.00 0.00 -0.04 1.22 1.19 2kt1A12 ARG 65 H 0.01 0.32 -0.10 -0.55 8.46 8.13 2kt1A12 ARG 65 HA 0.02 0.09 0.24 -0.75 4.34 3.94 2kt1A12 ARG 65 HB2 0.01 0.27 0.05 -0.04 1.90 2.20 2kt1A12 ARG 65 HB3 0.01 -0.08 0.22 -0.04 1.80 1.92 2kt1A12 ARG 65 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.56 2kt1A12 ARG 65 HG3 0.01 -0.06 -0.02 -0.04 1.67 1.56 2kt1A12 ARG 65 HD2 0.01 -0.08 -0.46 -0.04 3.22 2.64 2kt1A12 ARG 65 HD3 0.00 0.05 -0.28 -0.04 3.22 2.95 2kt1A12 GLN 66 H 0.02 -0.05 -0.23 -0.55 8.47 7.66 2kt1A12 GLN 66 HA 0.03 0.15 0.75 -0.75 4.36 4.54 2kt1A12 GLN 66 HB2 0.03 -0.09 0.08 -0.04 2.15 2.14 2kt1A12 GLN 66 HB3 0.04 0.10 -0.00 -0.04 2.02 2.11 2kt1A12 GLN 66 HG2 0.02 0.00 -0.13 -0.04 2.40 2.25 2kt1A12 GLN 66 HG3 0.02 -0.02 0.00 -0.04 2.39 2.36 2kt1A12 GLN 66 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 2kt1A12 GLN 66 HE22 0.02 -0.00 0.02 -0.04 7.69 7.69 2kt1A12 ARG 67 H 0.04 0.17 0.18 -0.55 8.46 8.30 2kt1A12 ARG 67 HA 0.07 0.18 0.91 -0.75 4.34 4.75 2kt1A12 ARG 67 HB2 0.05 -0.02 0.14 -0.04 1.90 2.03 2kt1A12 ARG 67 HB3 0.07 0.04 -0.04 -0.04 1.80 1.83 2kt1A12 ARG 67 HG2 0.06 -0.03 -0.11 -0.04 1.67 1.54 2kt1A12 ARG 67 HG3 0.04 0.04 -0.02 -0.04 1.67 1.69 2kt1A12 ARG 67 HD2 0.05 -0.02 -0.05 -0.04 3.22 3.17 2kt1A12 ARG 67 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.20 2kt1A12 GLY 68 H 0.13 0.54 0.30 -0.55 8.43 8.84 2kt1A12 GLY 68 HA2 0.10 0.14 0.66 -0.51 4.01 4.40 2kt1A12 GLY 68 HA3 0.12 0.13 0.26 -0.51 4.01 4.01 2kt1A12 ASP 69 H 0.19 0.43 0.10 -0.55 8.40 8.57 2kt1A12 ASP 69 HA 0.14 0.24 0.88 -0.75 4.63 5.13 2kt1A12 ASP 69 HB2 0.30 0.27 0.15 -0.04 2.71 3.38 2kt1A12 ASP 69 HB3 0.65 -0.10 -0.12 -0.04 2.70 3.09 2kt1A12 PHE 70 H -0.29 0.45 0.19 -0.55 8.34 8.14 2kt1A12 PHE 70 HA -0.50 0.10 0.56 -0.75 4.62 4.03 2kt1A12 PHE 70 HB2 -0.20 0.02 -0.08 -0.04 3.15 2.85 2kt1A12 PHE 70 HB3 -0.11 0.07 -0.27 -0.04 3.06 2.71 2kt1A12 PHE 70 HD2 -0.09 0.02 -0.42 -0.04 7.28 6.75 2kt1A12 PHE 70 HE2 -0.20 -0.05 -0.25 -0.04 7.38 6.84 2kt1A12 PHE 70 HZ -0.15 -0.01 -0.21 -0.04 7.32 6.91 2kt1A12 PRO 71 HA -0.62 0.14 0.27 -0.51 4.44 3.72 2kt1A12 PRO 71 HB2 -0.36 -0.05 0.06 -0.04 2.28 1.89 2kt1A12 PRO 71 HB3 -0.56 0.06 0.01 -0.04 2.02 1.49 2kt1A12 PRO 71 HG2 -0.30 0.05 0.05 -0.04 2.03 1.79 2kt1A12 PRO 71 HG3 -2.18 0.06 -0.00 -0.04 2.03 -0.13 2kt1A12 PRO 71 HD2 -0.35 0.10 0.16 -0.04 3.68 3.56 2kt1A12 PRO 71 HD3 -1.33 0.16 0.11 -0.04 3.65 2.56 2kt1A12 GLY 72 H -0.28 0.79 0.23 -0.55 8.43 8.63 2kt1A12 GLY 72 HA2 -0.05 0.04 0.19 -0.51 4.01 3.68 2kt1A12 GLY 72 HA3 -0.16 0.11 0.06 -0.51 4.01 3.51 2kt1A12 THR 73 H -0.23 0.06 -0.61 -0.55 8.28 6.95 2kt1A12 THR 73 HA -0.13 0.04 0.38 -0.75 4.39 3.92 2kt1A12 THR 73 HB -0.23 0.01 0.08 -0.04 4.32 4.14 2kt1A12 THR 73 HG23 -0.80 -0.01 -0.13 -0.04 1.22 0.24 2kt1A12 TYR 74 H -0.10 0.48 -0.41 -0.55 8.29 7.72 2kt1A12 TYR 74 HA 0.06 0.13 0.73 -0.75 4.56 4.72 2kt1A12 TYR 74 HB2 -0.13 0.09 0.01 -0.04 3.06 2.99 2kt1A12 TYR 74 HB3 0.06 -0.07 0.12 -0.04 2.98 3.04 2kt1A12 TYR 74 HD2 -0.17 0.07 0.03 -0.04 7.15 7.03 2kt1A12 TYR 74 HE2 -0.22 -0.02 -0.02 -0.04 6.85 6.55 2kt1A12 VAL 75 H 0.08 0.45 -0.18 -0.55 8.24 8.04 2kt1A12 VAL 75 HA 0.13 0.27 1.04 -0.75 4.13 4.82 2kt1A12 VAL 75 HB 0.15 -0.07 -0.02 -0.04 2.12 2.14 2kt1A12 VAL 75 HG13 -0.04 -0.03 -0.34 -0.04 0.97 0.52 2kt1A12 VAL 75 HG23 0.10 -0.02 -0.14 -0.04 0.95 0.85 2kt1A12 GLU 76 H 0.15 0.33 0.32 -0.55 8.60 8.86 2kt1A12 GLU 76 HA 0.18 0.21 0.96 -0.75 4.29 4.88 2kt1A12 GLU 76 HB2 0.10 0.05 0.07 -0.04 2.09 2.28 2kt1A12 GLU 76 HB3 0.09 0.03 0.02 -0.04 1.99 2.08 2kt1A12 GLU 76 HG2 0.07 0.02 0.11 -0.04 2.34 2.49 2kt1A12 GLU 76 HG3 0.07 -0.05 -0.25 -0.04 2.34 2.07 2kt1A12 PHE 77 H 0.30 0.17 0.15 -0.55 8.34 8.40 2kt1A12 PHE 77 HA -0.06 0.08 0.72 -0.75 4.62 4.60 2kt1A12 PHE 77 HB2 0.15 0.05 0.07 -0.04 3.15 3.38 2kt1A12 PHE 77 HB3 0.04 0.01 0.17 -0.04 3.06 3.23 2kt1A12 PHE 77 HD2 -0.33 0.01 -0.07 -0.04 7.28 6.85 2kt1A12 PHE 77 HE2 -0.01 -0.04 -0.13 -0.04 7.38 7.16 2kt1A12 PHE 77 HZ 0.09 -0.04 -0.13 -0.04 7.32 7.20 2kt1A12 LEU 78 H -0.36 0.49 0.41 -0.55 8.37 8.37 2kt1A12 LEU 78 HA -0.25 0.10 0.71 -0.75 4.35 4.16 2kt1A12 LEU 78 HB2 -0.21 0.11 0.14 -0.04 1.64 1.65 2kt1A12 LEU 78 HB3 -0.16 -0.03 -0.03 -0.04 1.64 1.38 2kt1A12 LEU 78 HG -0.05 -0.04 -0.20 -0.04 1.64 1.31 2kt1A12 LEU 78 HD13 -0.04 -0.01 -0.23 -0.04 0.93 0.60 2kt1A12 LEU 78 HD23 -0.06 0.00 -0.15 -0.04 0.89 0.64 2kt1A12 GLY 79 H -0.51 0.34 0.31 -0.55 8.43 8.02 2kt1A12 GLY 79 HA2 -0.54 -0.01 0.27 -0.51 4.01 3.23 2kt1A12 GLY 79 HA3 -0.26 0.17 0.62 -0.51 4.01 4.04 2kt1A12 PRO 80 HA -0.24 0.25 0.68 -0.51 4.44 4.62 2kt1A12 PRO 80 HB2 -0.13 0.09 0.01 -0.04 2.28 2.21 2kt1A12 PRO 80 HB3 -0.23 0.01 0.12 -0.04 2.02 1.87 2kt1A12 PRO 80 HG2 -0.04 0.05 -0.02 -0.04 2.03 1.98 2kt1A12 PRO 80 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 2kt1A12 PRO 80 HD2 -0.03 0.14 0.21 -0.04 3.68 3.96 2kt1A12 PRO 80 HD3 0.16 0.10 0.17 -0.04 3.65 4.03 2kt1A12 LEU 81 H -0.15 0.27 0.23 -0.55 8.37 8.17 2kt1A12 LEU 81 HA -0.06 0.18 0.72 -0.75 4.35 4.44 2kt1A12 LEU 81 HB2 -0.07 0.05 0.12 -0.04 1.64 1.70 2kt1A12 LEU 81 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.63 2kt1A12 LEU 81 HG -0.04 0.05 -0.11 -0.04 1.64 1.50 2kt1A12 LEU 81 HD13 -0.08 -0.05 -0.27 -0.04 0.93 0.49 2kt1A12 LEU 81 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.73 2kt1A12 GLU 82 H -0.04 0.21 0.08 -0.55 8.60 8.31 2kt1A12 GLU 82 HA -0.03 0.24 0.72 -0.75 4.29 4.46 2kt1A12 GLU 82 HB2 -0.03 0.02 0.10 -0.04 2.09 2.15 2kt1A12 GLU 82 HB3 -0.02 0.04 0.08 -0.04 1.99 2.05 2kt1A12 GLU 82 HG2 -0.03 0.05 -0.12 -0.04 2.34 2.20 2kt1A12 GLU 82 HG3 -0.04 0.01 -0.07 -0.04 2.34 2.21