============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 3 0.900 5.526 2.418 -5.747 -99.200 -91.000 PHE 7 1.000 10.007 9.533 1.557 -99.200 -91.000 TRP 14 1.040 9.496 19.491 4.257 -99.200 -91.000 TRP6 14 1.020 11.274 18.171 5.070 -99.200 -91.000 TYR 19 0.840 14.104 28.877 4.661 -99.200 -91.000 PHE 29 1.000 26.550 24.810 6.357 -99.200 -91.000 HIS 41 0.900 27.168 9.157 2.825 -99.200 -91.000 PHE 57 1.000 19.979 25.089 -1.239 -99.200 -91.000 HIS 68 0.900 35.848 17.875 7.165 -99.200 -91.000 PHE 69 1.000 27.723 16.020 8.700 -99.200 -91.000 TRP 91 1.040 9.028 17.308 10.935 -99.200 -91.000 TRP6 91 1.020 10.708 18.937 10.641 -99.200 -91.000 HIS 102 0.900 4.147 -15.041 17.373 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvcA12 GLY 1 HA2 -0.08 -0.10 0.24 -0.51 4.01 3.56 2kvcA12 GLY 1 HA3 -0.05 -0.03 0.15 -0.51 4.01 3.57 2kvcA12 SER 2 H -0.14 0.08 0.11 -0.55 8.46 7.96 2kvcA12 SER 2 HA -0.02 0.17 0.75 -0.75 4.49 4.65 2kvcA12 SER 2 HB2 -0.07 -0.05 0.03 -0.04 3.95 3.82 2kvcA12 SER 2 HB3 -0.05 0.07 0.04 -0.04 3.93 3.95 2kvcA12 HIS 3 H 0.08 0.23 0.18 -0.55 8.41 8.35 2kvcA12 HIS 3 HA -0.01 0.18 0.69 -0.75 4.63 4.75 2kvcA12 HIS 3 HB2 0.03 0.03 0.04 -0.04 3.26 3.32 2kvcA12 HIS 3 HB3 0.02 -0.13 0.03 -0.04 3.20 3.08 2kvcA12 HIS 3 HD2 -0.00 -0.08 0.09 -0.04 6.97 6.93 2kvcA12 HIS 3 HE1 0.00 0.02 -0.08 -0.04 7.75 7.65 2kvcA12 MET 4 H 0.11 0.25 0.14 -0.55 8.47 8.42 2kvcA12 MET 4 HA 0.09 0.10 0.29 -0.75 4.52 4.24 2kvcA12 MET 4 HB2 0.06 -0.00 0.12 -0.04 2.15 2.30 2kvcA12 MET 4 HB3 0.06 0.05 0.05 -0.04 2.03 2.15 2kvcA12 MET 4 HG2 0.01 0.06 0.05 -0.04 2.63 2.71 2kvcA12 MET 4 HG3 -0.02 0.04 0.05 -0.04 2.56 2.59 2kvcA12 MET 4 HE3 0.06 0.01 0.06 -0.04 2.10 2.19 2kvcA12 ASN 5 H 0.10 0.11 -0.14 -0.55 8.53 8.05 2kvcA12 ASN 5 HA 0.06 0.09 0.30 -0.75 4.76 4.46 2kvcA12 ASN 5 HB2 0.03 0.01 0.10 -0.04 2.88 2.99 2kvcA12 ASN 5 HB3 0.04 -0.01 0.07 -0.04 2.79 2.85 2kvcA12 ASN 5 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 2kvcA12 ASN 5 HD22 0.01 0.05 -0.01 -0.04 7.74 7.74 2kvcA12 ARG 6 H 0.11 0.12 -0.18 -0.55 8.46 7.96 2kvcA12 ARG 6 HA 0.06 0.11 0.44 -0.75 4.34 4.18 2kvcA12 ARG 6 HB2 0.12 0.03 0.13 -0.04 1.90 2.13 2kvcA12 ARG 6 HB3 0.07 0.06 0.04 -0.04 1.80 1.93 2kvcA12 ARG 6 HG2 0.04 0.03 0.00 -0.04 1.67 1.71 2kvcA12 ARG 6 HG3 0.06 -0.09 0.02 -0.04 1.67 1.62 2kvcA12 ARG 6 HD2 0.08 0.03 0.02 -0.04 3.22 3.31 2kvcA12 ARG 6 HD3 0.05 0.04 0.01 -0.04 3.22 3.28 2kvcA12 PHE 7 H 0.22 0.41 -0.12 -0.55 8.34 8.30 2kvcA12 PHE 7 HA 0.01 0.08 0.41 -0.75 4.62 4.36 2kvcA12 PHE 7 HB2 0.01 0.00 0.05 -0.04 3.15 3.17 2kvcA12 PHE 7 HB3 0.01 0.02 0.13 -0.04 3.06 3.18 2kvcA12 PHE 7 HD2 -0.01 -0.01 -0.08 -0.04 7.28 7.14 2kvcA12 PHE 7 HE2 -0.04 0.03 -0.04 -0.04 7.38 7.28 2kvcA12 PHE 7 HZ -0.07 0.08 -0.04 -0.04 7.32 7.25 2kvcA12 LEU 8 H 0.19 0.75 0.00 -0.55 8.37 8.77 2kvcA12 LEU 8 HA 0.04 0.02 0.41 -0.75 4.35 4.06 2kvcA12 LEU 8 HB2 0.07 0.10 0.12 -0.04 1.64 1.90 2kvcA12 LEU 8 HB3 0.06 -0.03 0.02 -0.04 1.64 1.65 2kvcA12 LEU 8 HG 0.17 0.17 0.09 -0.04 1.64 2.03 2kvcA12 LEU 8 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.88 2kvcA12 LEU 8 HD23 0.15 -0.01 -0.00 -0.04 0.89 0.98 2kvcA12 THR 9 H 0.04 0.44 -0.20 -0.55 8.28 8.01 2kvcA12 THR 9 HA 0.02 0.01 0.42 -0.75 4.39 4.09 2kvcA12 THR 9 HB 0.02 0.10 0.15 -0.04 4.32 4.56 2kvcA12 THR 9 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 2kvcA12 SER 10 H -0.04 0.50 -0.27 -0.55 8.46 8.11 2kvcA12 SER 10 HA -0.01 0.02 0.46 -0.75 4.49 4.21 2kvcA12 SER 10 HB2 -0.25 0.14 0.19 -0.04 3.95 3.98 2kvcA12 SER 10 HB3 -0.12 -0.04 0.05 -0.04 3.93 3.78 2kvcA12 ILE 11 H -0.15 0.50 -0.15 -0.55 8.25 7.90 2kvcA12 ILE 11 HA 0.21 0.04 0.46 -0.75 4.18 4.13 2kvcA12 ILE 11 HB -0.00 0.14 0.20 -0.04 1.89 2.18 2kvcA12 ILE 11 HG12 -0.53 0.35 0.07 -0.04 1.49 1.33 2kvcA12 ILE 11 HG13 -0.14 -0.09 -0.03 -0.04 1.21 0.91 2kvcA12 ILE 11 HG23 0.18 -0.02 -0.12 -0.04 0.93 0.93 2kvcA12 ILE 11 HD13 -0.34 -0.01 -0.05 -0.04 0.88 0.44 2kvcA12 VAL 12 H 0.03 0.64 -0.04 -0.55 8.24 8.32 2kvcA12 VAL 12 HA 0.03 -0.02 0.36 -0.75 4.13 3.76 2kvcA12 VAL 12 HB 0.03 0.12 0.16 -0.04 2.12 2.40 2kvcA12 VAL 12 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.84 2kvcA12 VAL 12 HG23 0.03 0.07 0.03 -0.04 0.95 1.03 2kvcA12 ALA 13 H 0.05 0.61 -0.17 -0.55 8.40 8.34 2kvcA12 ALA 13 HA 0.04 0.00 0.39 -0.75 4.34 4.02 2kvcA12 ALA 13 HB3 0.05 0.02 0.10 -0.04 1.41 1.55 2kvcA12 TRP 14 H 0.22 0.56 -0.21 -0.55 7.97 8.00 2kvcA12 TRP 14 HA -0.02 0.05 0.32 -0.75 4.62 4.22 2kvcA12 TRP 14 HB2 -0.07 -0.01 0.07 -0.04 3.23 3.18 2kvcA12 TRP 14 HB3 -0.09 0.08 0.23 -0.04 3.23 3.41 2kvcA12 TRP 14 HD1 0.02 0.03 -0.18 -0.04 7.22 7.05 2kvcA12 TRP 14 HE1 0.14 0.31 -0.13 -0.04 10.20 10.47 2kvcA12 TRP 14 HE3 -0.16 0.00 0.02 -0.04 7.59 7.41 2kvcA12 TRP 14 HZ2 -0.79 0.02 -0.05 -0.04 7.44 6.57 2kvcA12 TRP 14 HZ3 -0.22 -0.05 -0.07 -0.04 7.13 6.75 2kvcA12 TRP 14 HH2 -0.56 -0.02 -0.09 -0.04 7.19 6.47 2kvcA12 LEU 15 H -0.01 0.73 -0.09 -0.55 8.37 8.46 2kvcA12 LEU 15 HA -0.64 -0.01 0.31 -0.75 4.35 3.25 2kvcA12 LEU 15 HB2 -0.07 0.10 0.13 -0.04 1.64 1.76 2kvcA12 LEU 15 HB3 -0.15 -0.08 -0.02 -0.04 1.64 1.35 2kvcA12 LEU 15 HG -0.07 0.39 -0.01 -0.04 1.64 1.90 2kvcA12 LEU 15 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.71 2kvcA12 LEU 15 HD23 -0.78 -0.03 -0.05 -0.04 0.89 -0.01 2kvcA12 ARG 16 H -0.04 0.61 -0.11 -0.55 8.46 8.38 2kvcA12 ARG 16 HA -0.05 0.04 0.35 -0.75 4.34 3.93 2kvcA12 ARG 16 HB2 -0.00 -0.02 0.06 -0.04 1.90 1.90 2kvcA12 ARG 16 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 2kvcA12 ARG 16 HG2 0.02 0.16 0.19 -0.04 1.67 1.99 2kvcA12 ARG 16 HG3 0.01 -0.01 -0.17 -0.04 1.67 1.46 2kvcA12 ARG 16 HD2 0.02 -0.03 -0.12 -0.04 3.22 3.05 2kvcA12 ARG 16 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.12 2kvcA12 ALA 17 H -0.01 0.63 -0.17 -0.55 8.40 8.30 2kvcA12 ALA 17 HA -0.01 -0.03 0.40 -0.75 4.34 3.95 2kvcA12 ALA 17 HB3 0.05 -0.00 0.08 -0.04 1.41 1.50 2kvcA12 GLY 18 H -0.10 0.45 -0.38 -0.55 8.43 7.85 2kvcA12 GLY 18 HA2 -0.11 0.02 0.47 -0.51 4.01 3.88 2kvcA12 GLY 18 HA3 -0.14 -0.01 0.29 -0.51 4.01 3.64 2kvcA12 TYR 19 H -0.02 0.35 -0.56 -0.55 8.29 7.52 2kvcA12 TYR 19 HA -0.08 0.13 0.83 -0.75 4.56 4.69 2kvcA12 TYR 19 HB2 -0.20 -0.01 -0.06 -0.04 3.06 2.74 2kvcA12 TYR 19 HB3 -0.16 0.11 -0.16 -0.04 2.98 2.73 2kvcA12 TYR 19 HD2 -0.13 0.03 -0.10 -0.04 7.15 6.91 2kvcA12 TYR 19 HE2 -0.07 -0.06 0.01 -0.04 6.85 6.69 2kvcA12 PRO 20 HA -0.01 0.14 0.54 -0.51 4.44 4.60 2kvcA12 PRO 20 HB2 -0.01 -0.03 0.02 -0.04 2.28 2.21 2kvcA12 PRO 20 HB3 -0.02 0.04 0.12 -0.04 2.02 2.13 2kvcA12 PRO 20 HG2 -0.04 -0.05 0.04 -0.04 2.03 1.94 2kvcA12 PRO 20 HG3 -0.04 0.06 0.06 -0.04 2.03 2.08 2kvcA12 PRO 20 HD2 -0.12 0.08 0.10 -0.04 3.68 3.70 2kvcA12 PRO 20 HD3 -0.08 0.49 -0.13 -0.04 3.65 3.89 2kvcA12 GLU 21 H 0.02 0.13 -0.29 -0.55 8.60 7.92 2kvcA12 GLU 21 HA 0.00 0.06 0.52 -0.75 4.29 4.12 2kvcA12 GLU 21 HB2 0.08 0.13 0.01 -0.04 2.09 2.27 2kvcA12 GLU 21 HB3 0.02 -0.06 0.11 -0.04 1.99 2.02 2kvcA12 GLU 21 HG2 -0.00 -0.01 0.06 -0.04 2.34 2.36 2kvcA12 GLU 21 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 2kvcA12 GLY 22 H 0.00 0.26 -0.69 -0.55 8.43 7.46 2kvcA12 GLY 22 HA2 -0.12 0.07 0.29 -0.51 4.01 3.75 2kvcA12 GLY 22 HA3 -0.08 0.17 0.74 -0.51 4.01 4.33 2kvcA12 ILE 23 H -0.47 0.19 0.10 -0.55 8.25 7.52 2kvcA12 ILE 23 HA -0.65 0.19 0.82 -0.75 4.18 3.79 2kvcA12 ILE 23 HB -1.83 -0.06 0.10 -0.04 1.89 0.05 2kvcA12 ILE 23 HG12 -0.54 -0.04 -0.06 -0.04 1.49 0.82 2kvcA12 ILE 23 HG13 -0.39 0.08 -0.11 -0.04 1.21 0.76 2kvcA12 ILE 23 HG23 -0.51 -0.01 -0.18 -0.04 0.93 0.18 2kvcA12 ILE 23 HD13 -0.55 -0.01 0.01 -0.04 0.88 0.29 2kvcA12 PRO 24 HA -0.14 0.18 0.38 -0.51 4.44 4.34 2kvcA12 PRO 24 HB2 -0.15 -0.11 -0.01 -0.04 2.28 1.96 2kvcA12 PRO 24 HB3 -0.12 0.12 0.07 -0.04 2.02 2.05 2kvcA12 PRO 24 HG2 -0.30 -0.19 0.11 -0.04 2.03 1.60 2kvcA12 PRO 24 HG3 -0.14 0.12 0.07 -0.04 2.03 2.04 2kvcA12 PRO 24 HD2 -0.81 0.05 0.28 -0.04 3.68 3.16 2kvcA12 PRO 24 HD3 -0.26 0.45 0.09 -0.04 3.65 3.90 2kvcA12 PRO 25 HA -0.20 0.08 0.24 -0.51 4.44 4.05 2kvcA12 PRO 25 HB2 -0.13 0.03 0.10 -0.04 2.28 2.25 2kvcA12 PRO 25 HB3 -0.11 0.01 0.09 -0.04 2.02 1.96 2kvcA12 PRO 25 HG2 -0.06 0.06 0.04 -0.04 2.03 2.04 2kvcA12 PRO 25 HG3 -0.04 0.06 0.00 -0.04 2.03 2.01 2kvcA12 PRO 25 HD2 -0.09 0.11 0.10 -0.04 3.68 3.75 2kvcA12 PRO 25 HD3 -0.08 0.20 0.20 -0.04 3.65 3.92 2kvcA12 THR 26 H -0.23 0.30 -1.01 -0.55 8.28 6.79 2kvcA12 THR 26 HA -0.26 0.24 0.92 -0.75 4.39 4.53 2kvcA12 THR 26 HB -0.12 -0.02 0.09 -0.04 4.32 4.23 2kvcA12 THR 26 HG23 -0.05 0.00 -0.04 -0.04 1.22 1.09 2kvcA12 ASP 27 H -0.22 0.23 0.10 -0.55 8.40 7.97 2kvcA12 ASP 27 HA -0.07 0.03 0.27 -0.75 4.63 4.10 2kvcA12 ASP 27 HB2 -0.48 0.13 0.03 -0.04 2.71 2.35 2kvcA12 ASP 27 HB3 -0.17 0.04 0.11 -0.04 2.70 2.63 2kvcA12 SER 28 H -0.23 0.18 -0.58 -0.55 8.46 7.28 2kvcA12 SER 28 HA 0.06 0.12 0.30 -0.75 4.49 4.21 2kvcA12 SER 28 HB2 -0.08 0.01 -0.17 -0.04 3.95 3.66 2kvcA12 SER 28 HB3 0.23 0.06 -0.06 -0.04 3.93 4.12 2kvcA12 PHE 29 H -0.15 0.36 -0.26 -0.55 8.34 7.74 2kvcA12 PHE 29 HA 0.03 0.12 0.41 -0.75 4.62 4.43 2kvcA12 PHE 29 HB2 0.03 0.05 0.06 -0.04 3.15 3.24 2kvcA12 PHE 29 HB3 0.04 0.02 0.01 -0.04 3.06 3.09 2kvcA12 PHE 29 HD2 0.00 -0.04 -0.17 -0.04 7.28 7.03 2kvcA12 PHE 29 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 2kvcA12 PHE 29 HZ -0.02 0.00 -0.01 -0.04 7.32 7.26 2kvcA12 ALA 30 H 0.10 0.17 -0.25 -0.55 8.40 7.88 2kvcA12 ALA 30 HA 0.13 0.05 0.47 -0.75 4.34 4.24 2kvcA12 ALA 30 HB3 0.08 0.03 -0.06 -0.04 1.41 1.41 2kvcA12 VAL 31 H 0.05 0.80 -0.06 -0.55 8.24 8.49 2kvcA12 VAL 31 HA 0.02 0.05 0.41 -0.75 4.13 3.86 2kvcA12 VAL 31 HB 0.05 0.10 0.12 -0.04 2.12 2.35 2kvcA12 VAL 31 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.72 2kvcA12 VAL 31 HG23 -0.07 0.08 0.01 -0.04 0.95 0.93 2kvcA12 LEU 32 H 0.13 0.49 -0.28 -0.55 8.37 8.16 2kvcA12 LEU 32 HA 0.11 -0.02 0.38 -0.75 4.35 4.06 2kvcA12 LEU 32 HB2 0.13 -0.02 0.07 -0.04 1.64 1.77 2kvcA12 LEU 32 HB3 0.19 0.08 0.20 -0.04 1.64 2.08 2kvcA12 LEU 32 HG 0.30 0.07 -0.35 -0.04 1.64 1.62 2kvcA12 LEU 32 HD13 0.16 -0.02 -0.03 -0.04 0.93 1.00 2kvcA12 LEU 32 HD23 -0.13 -0.00 -0.14 -0.04 0.89 0.58 2kvcA12 ALA 33 H 0.16 0.47 -0.28 -0.55 8.40 8.20 2kvcA12 ALA 33 HA 0.13 0.03 0.30 -0.75 4.34 4.05 2kvcA12 ALA 33 HB3 0.12 0.01 0.09 -0.04 1.41 1.60 2kvcA12 LEU 34 H 0.13 0.53 -0.20 -0.55 8.37 8.29 2kvcA12 LEU 34 HA 0.16 0.06 0.53 -0.75 4.35 4.34 2kvcA12 LEU 34 HB2 0.13 0.06 0.15 -0.04 1.64 1.94 2kvcA12 LEU 34 HB3 0.13 -0.03 -0.04 -0.04 1.64 1.66 2kvcA12 LEU 34 HG 0.53 -0.00 -0.05 -0.04 1.64 2.08 2kvcA12 LEU 34 HD13 0.42 -0.00 -0.01 -0.04 0.93 1.30 2kvcA12 LEU 34 HD23 0.21 0.00 -0.06 -0.04 0.89 1.00 2kvcA12 LEU 35 H 0.09 0.76 -0.01 -0.55 8.37 8.66 2kvcA12 LEU 35 HA 0.11 -0.00 0.34 -0.75 4.35 4.05 2kvcA12 LEU 35 HB2 0.08 0.10 0.12 -0.04 1.64 1.89 2kvcA12 LEU 35 HB3 0.08 -0.12 -0.02 -0.04 1.64 1.54 2kvcA12 LEU 35 HG -0.00 0.17 0.04 -0.04 1.64 1.80 2kvcA12 LEU 35 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.77 2kvcA12 LEU 35 HD23 0.16 -0.02 -0.04 -0.04 0.89 0.95 2kvcA12 CYS 36 H 0.11 0.60 -0.23 -0.55 8.50 8.44 2kvcA12 CYS 36 HA 0.10 0.23 0.31 -0.75 4.58 4.47 2kvcA12 CYS 36 HB2 0.18 0.03 0.08 -0.04 2.97 3.22 2kvcA12 CYS 36 HB3 0.09 0.08 0.01 -0.04 2.97 3.11 2kvcA12 ARG 37 H 0.08 0.31 -0.73 -0.55 8.46 7.56 2kvcA12 ARG 37 HA 0.04 0.08 0.58 -0.75 4.34 4.29 2kvcA12 ARG 37 HB2 0.08 0.12 0.05 -0.04 1.90 2.10 2kvcA12 ARG 37 HB3 0.06 -0.09 0.11 -0.04 1.80 1.83 2kvcA12 ARG 37 HG2 0.04 -0.08 -0.04 -0.04 1.67 1.55 2kvcA12 ARG 37 HG3 0.07 0.31 0.08 -0.04 1.67 2.08 2kvcA12 ARG 37 HD2 0.11 -0.02 0.04 -0.04 3.22 3.31 2kvcA12 ARG 37 HD3 0.07 -0.09 0.01 -0.04 3.22 3.16 2kvcA12 ARG 38 H 0.06 0.40 -0.22 -0.55 8.46 8.15 2kvcA12 ARG 38 HA 0.04 0.14 0.88 -0.75 4.34 4.65 2kvcA12 ARG 38 HB2 0.03 0.02 -0.01 -0.04 1.90 1.89 2kvcA12 ARG 38 HB3 0.07 -0.02 0.14 -0.04 1.80 1.95 2kvcA12 ARG 38 HG2 0.04 0.01 0.02 -0.04 1.67 1.70 2kvcA12 ARG 38 HG3 0.03 -0.00 -0.06 -0.04 1.67 1.60 2kvcA12 ARG 38 HD2 0.24 -0.02 -0.07 -0.04 3.22 3.33 2kvcA12 ARG 38 HD3 0.16 -0.04 -0.20 -0.04 3.22 3.11 2kvcA12 LEU 39 H 0.07 0.78 0.30 -0.55 8.37 8.98 2kvcA12 LEU 39 HA 0.05 0.10 0.73 -0.75 4.35 4.47 2kvcA12 LEU 39 HB2 0.08 0.06 -0.00 -0.04 1.64 1.73 2kvcA12 LEU 39 HB3 0.07 -0.16 0.04 -0.04 1.64 1.55 2kvcA12 LEU 39 HG 0.13 0.00 -0.10 -0.04 1.64 1.63 2kvcA12 LEU 39 HD13 0.12 -0.00 -0.06 -0.04 0.93 0.94 2kvcA12 LEU 39 HD23 0.19 0.01 -0.08 -0.04 0.89 0.96 2kvcA12 SER 40 H 0.01 0.02 0.16 -0.55 8.46 8.11 2kvcA12 SER 40 HA 0.04 0.37 0.53 -0.75 4.49 4.68 2kvcA12 SER 40 HB2 -0.04 0.14 0.12 -0.04 3.95 4.13 2kvcA12 SER 40 HB3 -0.14 -0.18 0.11 -0.04 3.93 3.68 2kvcA12 HIS 41 H -0.00 0.24 0.18 -0.55 8.41 8.29 2kvcA12 HIS 41 HA 0.06 0.13 0.31 -0.75 4.63 4.38 2kvcA12 HIS 41 HB2 0.04 0.05 0.02 -0.04 3.26 3.34 2kvcA12 HIS 41 HB3 0.10 0.15 0.15 -0.04 3.20 3.56 2kvcA12 HIS 41 HD2 0.02 -0.00 -0.18 -0.04 6.97 6.76 2kvcA12 HIS 41 HE1 0.03 0.04 0.04 -0.04 7.75 7.81 2kvcA12 ASP 42 H -0.46 0.08 -0.22 -0.55 8.40 7.25 2kvcA12 ASP 42 HA 0.00 0.15 0.50 -0.75 4.63 4.53 2kvcA12 ASP 42 HB2 -0.17 0.06 0.07 -0.04 2.71 2.62 2kvcA12 ASP 42 HB3 -0.14 -0.04 0.05 -0.04 2.70 2.53 2kvcA12 GLU 43 H -0.05 0.06 -0.25 -0.55 8.60 7.82 2kvcA12 GLU 43 HA 0.02 0.07 0.42 -0.75 4.29 4.04 2kvcA12 GLU 43 HB2 0.02 0.12 0.11 -0.04 2.09 2.30 2kvcA12 GLU 43 HB3 0.05 0.06 -0.05 -0.04 1.99 2.01 2kvcA12 GLU 43 HG2 0.04 0.06 0.07 -0.04 2.34 2.47 2kvcA12 GLU 43 HG3 0.04 0.03 0.04 -0.04 2.34 2.40 2kvcA12 VAL 44 H 0.04 0.61 -0.18 -0.55 8.24 8.16 2kvcA12 VAL 44 HA 0.04 0.04 0.33 -0.75 4.13 3.78 2kvcA12 VAL 44 HB 0.05 -0.02 -0.04 -0.04 2.12 2.07 2kvcA12 VAL 44 HG13 0.08 0.05 -0.17 -0.04 0.97 0.88 2kvcA12 VAL 44 HG23 0.08 0.02 -0.06 -0.04 0.95 0.96 2kvcA12 LYS 45 H 0.04 0.43 -0.37 -0.55 8.42 7.96 2kvcA12 LYS 45 HA -0.01 -0.01 0.41 -0.75 4.32 3.96 2kvcA12 LYS 45 HB2 0.05 0.05 0.11 -0.04 1.87 2.03 2kvcA12 LYS 45 HB3 0.03 0.06 0.22 -0.04 1.79 2.06 2kvcA12 LYS 45 HG2 0.03 -0.01 -0.02 -0.04 1.46 1.41 2kvcA12 LYS 45 HG3 0.01 0.01 -0.24 -0.04 1.46 1.20 2kvcA12 LYS 45 HD2 -0.02 -0.06 0.07 -0.04 1.69 1.65 2kvcA12 LYS 45 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 2kvcA12 LYS 45 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.88 2kvcA12 LYS 45 HE3 0.00 0.03 -0.01 -0.04 2.99 2.96 2kvcA12 ALA 46 H 0.01 0.49 -0.29 -0.55 8.40 8.06 2kvcA12 ALA 46 HA -0.00 0.04 0.46 -0.75 4.34 4.09 2kvcA12 ALA 46 HB3 0.01 0.02 0.11 -0.04 1.41 1.52 2kvcA12 VAL 47 H 0.02 0.64 -0.00 -0.55 8.24 8.35 2kvcA12 VAL 47 HA 0.02 0.03 0.30 -0.75 4.13 3.72 2kvcA12 VAL 47 HB 0.04 0.01 0.08 -0.04 2.12 2.20 2kvcA12 VAL 47 HG13 0.03 0.03 0.01 -0.04 0.97 0.99 2kvcA12 VAL 47 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.86 2kvcA12 ALA 48 H -0.02 0.55 -0.23 -0.55 8.40 8.15 2kvcA12 ALA 48 HA -0.09 0.06 0.40 -0.75 4.34 3.95 2kvcA12 ALA 48 HB3 -0.13 0.00 0.05 -0.04 1.41 1.29 2kvcA12 ASN 49 H -0.05 0.39 -0.27 -0.55 8.53 8.05 2kvcA12 ASN 49 HA -0.08 -0.00 0.39 -0.75 4.76 4.31 2kvcA12 ASN 49 HB2 -0.04 0.08 0.18 -0.04 2.88 3.06 2kvcA12 ASN 49 HB3 -0.02 0.10 0.20 -0.04 2.79 3.02 2kvcA12 ASN 49 HD21 -0.01 0.05 -0.21 -0.04 7.03 6.81 2kvcA12 ASN 49 HD22 -0.01 -0.02 -0.08 -0.04 7.74 7.58 2kvcA12 GLU 50 H -0.02 0.66 -0.10 -0.55 8.60 8.60 2kvcA12 GLU 50 HA -0.00 -0.00 0.38 -0.75 4.29 3.90 2kvcA12 GLU 50 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 2kvcA12 GLU 50 HB3 0.01 0.09 0.15 -0.04 1.99 2.20 2kvcA12 GLU 50 HG2 0.02 -0.04 -0.06 -0.04 2.34 2.22 2kvcA12 GLU 50 HG3 0.02 0.03 -0.32 -0.04 2.34 2.03 2kvcA12 LEU 51 H -0.00 0.55 -0.23 -0.55 8.37 8.14 2kvcA12 LEU 51 HA 0.04 0.02 0.21 -0.75 4.35 3.87 2kvcA12 LEU 51 HB2 0.06 0.11 0.13 -0.04 1.64 1.89 2kvcA12 LEU 51 HB3 0.10 0.02 0.06 -0.04 1.64 1.78 2kvcA12 LEU 51 HG 0.14 -0.03 -0.03 -0.04 1.64 1.67 2kvcA12 LEU 51 HD13 0.28 -0.02 -0.16 -0.04 0.93 0.99 2kvcA12 LEU 51 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.88 2kvcA12 MET 52 H -0.06 0.54 -0.19 -0.55 8.47 8.22 2kvcA12 MET 52 HA 0.06 -0.00 0.27 -0.75 4.52 4.09 2kvcA12 MET 52 HB2 -0.11 0.08 0.12 -0.04 2.15 2.20 2kvcA12 MET 52 HB3 -0.07 -0.07 0.00 -0.04 2.03 1.86 2kvcA12 MET 52 HG2 -0.26 -0.14 0.03 -0.04 2.63 2.22 2kvcA12 MET 52 HG3 -0.51 0.14 0.05 -0.04 2.56 2.21 2kvcA12 MET 52 HE3 -0.79 -0.01 0.03 -0.04 2.10 1.28 2kvcA12 ARG 53 H -0.02 0.45 -0.28 -0.55 8.46 8.07 2kvcA12 ARG 53 HA -0.01 -0.01 0.45 -0.75 4.34 4.03 2kvcA12 ARG 53 HB2 -0.02 0.02 0.11 -0.04 1.90 1.97 2kvcA12 ARG 53 HB3 -0.00 0.03 0.20 -0.04 1.80 1.98 2kvcA12 ARG 53 HG2 -0.00 0.01 -0.16 -0.04 1.67 1.48 2kvcA12 ARG 53 HG3 -0.01 -0.05 0.03 -0.04 1.67 1.60 2kvcA12 ARG 53 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.09 2kvcA12 ARG 53 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2kvcA12 LEU 54 H 0.01 0.74 0.06 -0.55 8.37 8.64 2kvcA12 LEU 54 HA 0.01 0.10 0.61 -0.75 4.35 4.32 2kvcA12 LEU 54 HB2 0.01 -0.08 0.06 -0.04 1.64 1.58 2kvcA12 LEU 54 HB3 0.02 0.04 0.03 -0.04 1.64 1.68 2kvcA12 LEU 54 HG 0.01 0.01 0.16 -0.04 1.64 1.78 2kvcA12 LEU 54 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 2kvcA12 LEU 54 HD23 0.01 -0.03 0.00 -0.04 0.89 0.84 2kvcA12 GLY 55 H 0.03 0.20 -0.57 -0.55 8.43 7.55 2kvcA12 GLY 55 HA2 0.03 0.06 0.60 -0.51 4.01 4.18 2kvcA12 GLY 55 HA3 0.04 -0.01 0.36 -0.51 4.01 3.90 2kvcA12 ASP 56 H 0.04 0.14 0.17 -0.55 8.40 8.21 2kvcA12 ASP 56 HA 0.06 0.20 0.98 -0.75 4.63 5.11 2kvcA12 ASP 56 HB2 0.02 -0.04 0.05 -0.04 2.71 2.70 2kvcA12 ASP 56 HB3 0.02 0.00 -0.01 -0.04 2.70 2.67 2kvcA12 PHE 57 H 0.12 0.10 -0.01 -0.55 8.34 7.99 2kvcA12 PHE 57 HA -0.04 0.06 0.72 -0.75 4.62 4.61 2kvcA12 PHE 57 HB2 -0.03 0.13 -0.40 -0.04 3.15 2.81 2kvcA12 PHE 57 HB3 -0.03 -0.18 0.15 -0.04 3.06 2.96 2kvcA12 PHE 57 HD2 -0.05 0.07 -0.12 -0.04 7.28 7.14 2kvcA12 PHE 57 HE2 -0.08 -0.04 -0.09 -0.04 7.38 7.13 2kvcA12 PHE 57 HZ -0.07 -0.07 -0.05 -0.04 7.32 7.09 2kvcA12 ASP 58 H 0.33 0.25 0.14 -0.55 8.40 8.57 2kvcA12 ASP 58 HA 0.07 0.03 0.36 -0.75 4.63 4.34 2kvcA12 ASP 58 HB2 0.03 0.43 0.04 -0.04 2.71 3.17 2kvcA12 ASP 58 HB3 0.18 -0.09 -0.14 -0.04 2.70 2.61 2kvcA12 GLN 59 H 0.03 0.18 0.10 -0.55 8.47 8.24 2kvcA12 GLN 59 HA 0.00 0.16 0.82 -0.75 4.36 4.58 2kvcA12 GLN 59 HB2 0.01 0.03 0.10 -0.04 2.15 2.24 2kvcA12 GLN 59 HB3 0.01 -0.00 0.23 -0.04 2.02 2.22 2kvcA12 GLN 59 HG2 -0.00 0.01 0.02 -0.04 2.40 2.39 2kvcA12 GLN 59 HG3 -0.00 -0.03 -0.10 -0.04 2.39 2.22 2kvcA12 GLN 59 HE21 -0.01 0.00 -0.17 -0.04 6.97 6.75 2kvcA12 GLN 59 HE22 -0.03 -0.01 0.03 -0.04 7.69 7.64 2kvcA12 ILE 60 H -0.01 0.35 0.20 -0.55 8.25 8.24 2kvcA12 ILE 60 HA 0.02 0.19 0.71 -0.75 4.18 4.34 2kvcA12 ILE 60 HB 0.05 -0.05 0.02 -0.04 1.89 1.87 2kvcA12 ILE 60 HG12 0.05 0.08 -0.27 -0.04 1.49 1.31 2kvcA12 ILE 60 HG13 0.03 -0.06 -0.31 -0.04 1.21 0.82 2kvcA12 ILE 60 HG23 -0.00 0.00 -0.20 -0.04 0.93 0.69 2kvcA12 ILE 60 HD13 -0.00 0.01 -0.16 -0.04 0.88 0.68 2kvcA12 ASP 61 H 0.06 0.21 0.08 -0.55 8.40 8.20 2kvcA12 ASP 61 HA 0.00 0.09 0.68 -0.75 4.63 4.65 2kvcA12 ASP 61 HB2 0.05 0.06 0.21 -0.04 2.71 2.99 2kvcA12 ASP 61 HB3 0.00 -0.09 0.07 -0.04 2.70 2.64 2kvcA12 ILE 62 H -0.02 0.35 0.21 -0.55 8.25 8.24 2kvcA12 ILE 62 HA 0.07 0.19 0.74 -0.75 4.18 4.42 2kvcA12 ILE 62 HB -0.10 0.02 0.11 -0.04 1.89 1.88 2kvcA12 ILE 62 HG12 -0.04 0.01 -0.21 -0.04 1.49 1.21 2kvcA12 ILE 62 HG13 -0.24 0.08 -0.06 -0.04 1.21 0.95 2kvcA12 ILE 62 HG23 -0.06 0.02 -0.17 -0.04 0.93 0.68 2kvcA12 ILE 62 HD13 0.18 0.02 -0.16 -0.04 0.88 0.88 2kvcA12 GLY 63 H -0.05 0.13 0.12 -0.55 8.43 8.08 2kvcA12 GLY 63 HA2 -0.06 0.11 0.30 -0.51 4.01 3.85 2kvcA12 GLY 63 HA3 -0.04 0.10 0.29 -0.51 4.01 3.85 2kvcA12 VAL 64 H -0.05 -0.02 -0.47 -0.55 8.24 7.15 2kvcA12 VAL 64 HA -0.05 0.11 0.33 -0.75 4.13 3.77 2kvcA12 VAL 64 HB -0.04 0.01 -0.02 -0.04 2.12 2.03 2kvcA12 VAL 64 HG13 0.00 0.04 -0.12 -0.04 0.97 0.85 2kvcA12 VAL 64 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.86 2kvcA12 VAL 65 H -0.16 0.13 -0.34 -0.55 8.24 7.32 2kvcA12 VAL 65 HA -0.37 0.35 0.24 -0.75 4.13 3.60 2kvcA12 VAL 65 HB -0.44 0.02 0.07 -0.04 2.12 1.73 2kvcA12 VAL 65 HG13 -0.85 -0.01 -0.09 -0.04 0.97 -0.02 2kvcA12 VAL 65 HG23 -0.54 0.02 0.04 -0.04 0.95 0.42 2kvcA12 ILE 66 H -0.25 0.50 -0.20 -0.55 8.25 7.75 2kvcA12 ILE 66 HA -0.67 0.08 0.31 -0.75 4.18 3.15 2kvcA12 ILE 66 HB -0.04 -0.05 0.01 -0.04 1.89 1.77 2kvcA12 ILE 66 HG12 -0.10 0.07 -0.00 -0.04 1.49 1.41 2kvcA12 ILE 66 HG13 -0.08 0.08 -0.23 -0.04 1.21 0.95 2kvcA12 ILE 66 HG23 -0.08 0.04 -0.07 -0.04 0.93 0.79 2kvcA12 ILE 66 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.70 2kvcA12 THR 67 H -0.20 0.30 -0.42 -0.55 8.28 7.41 2kvcA12 THR 67 HA -0.10 0.13 0.86 -0.75 4.39 4.53 2kvcA12 THR 67 HB -0.07 -0.06 0.12 -0.04 4.32 4.27 2kvcA12 THR 67 HG23 -0.05 -0.04 -0.07 -0.04 1.22 1.02 2kvcA12 HIS 68 H -0.24 0.16 -0.45 -0.55 8.41 7.33 2kvcA12 HIS 68 HA -0.04 0.03 0.62 -0.75 4.63 4.49 2kvcA12 HIS 68 HB2 -0.07 -0.02 -0.05 -0.04 3.26 3.08 2kvcA12 HIS 68 HB3 -0.11 0.11 0.17 -0.04 3.20 3.32 2kvcA12 HIS 68 HD2 -0.01 -0.02 0.05 -0.04 6.97 6.95 2kvcA12 HIS 68 HE1 -0.02 -0.09 -0.02 -0.04 7.75 7.58 2kvcA12 PHE 69 H 0.14 0.05 -0.02 -0.55 8.34 7.96 2kvcA12 PHE 69 HA -0.22 0.12 0.62 -0.75 4.62 4.38 2kvcA12 PHE 69 HB2 -0.10 -0.06 0.04 -0.04 3.15 3.00 2kvcA12 PHE 69 HB3 -0.11 0.08 0.20 -0.04 3.06 3.19 2kvcA12 PHE 69 HD2 -0.07 -0.04 -0.00 -0.04 7.28 7.13 2kvcA12 PHE 69 HE2 -0.02 -0.03 -0.03 -0.04 7.38 7.26 2kvcA12 PHE 69 HZ 0.01 -0.05 -0.01 -0.04 7.32 7.23 2kvcA12 THR 70 H 0.04 0.32 0.21 -0.55 8.28 8.30 2kvcA12 THR 70 HA -0.10 0.19 0.69 -0.75 4.39 4.42 2kvcA12 THR 70 HB -0.16 0.12 -0.12 -0.04 4.32 4.13 2kvcA12 THR 70 HG23 -0.04 -0.05 -0.06 -0.04 1.22 1.04 2kvcA12 ASP 71 H -0.02 0.08 0.17 -0.55 8.40 8.08 2kvcA12 ASP 71 HA -0.01 0.20 0.46 -0.75 4.63 4.53 2kvcA12 ASP 71 HB2 -0.00 -0.01 0.10 -0.04 2.71 2.76 2kvcA12 ASP 71 HB3 0.00 -0.03 0.07 -0.04 2.70 2.69 2kvcA12 GLU 72 H -0.00 -0.05 0.05 -0.55 8.60 8.05 2kvcA12 GLU 72 HA 0.01 0.10 0.34 -0.75 4.29 4.00 2kvcA12 GLU 72 HB2 0.02 -0.01 0.02 -0.04 2.09 2.07 2kvcA12 GLU 72 HB3 0.02 0.02 0.05 -0.04 1.99 2.03 2kvcA12 GLU 72 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 2kvcA12 GLU 72 HG3 0.01 0.00 0.04 -0.04 2.34 2.35 2kvcA12 LEU 73 H 0.01 -0.03 -0.20 -0.55 8.37 7.61 2kvcA12 LEU 73 HA 0.06 0.13 0.60 -0.75 4.35 4.38 2kvcA12 LEU 73 HB2 0.01 -0.02 -0.01 -0.04 1.64 1.59 2kvcA12 LEU 73 HB3 0.10 -0.01 0.01 -0.04 1.64 1.69 2kvcA12 LEU 73 HG 0.08 0.01 -0.12 -0.04 1.64 1.57 2kvcA12 LEU 73 HD13 0.04 -0.04 -0.19 -0.04 0.93 0.71 2kvcA12 LEU 73 HD23 0.19 0.00 -0.01 -0.04 0.89 1.02 2kvcA12 PRO 74 HA 0.13 -0.02 0.31 -0.51 4.44 4.35 2kvcA12 PRO 74 HB2 0.13 -0.01 -0.10 -0.04 2.28 2.26 2kvcA12 PRO 74 HB3 0.20 -0.03 -0.07 -0.04 2.02 2.08 2kvcA12 PRO 74 HG2 0.09 0.04 -0.05 -0.04 2.03 2.07 2kvcA12 PRO 74 HG3 0.16 0.10 0.03 -0.04 2.03 2.28 2kvcA12 PRO 74 HD2 0.07 0.17 0.23 -0.04 3.68 4.11 2kvcA12 PRO 74 HD3 0.19 0.07 0.19 -0.04 3.65 4.06 2kvcA12 SER 75 H 0.09 0.04 0.14 -0.55 8.46 8.19 2kvcA12 SER 75 HA 0.05 0.41 0.77 -0.75 4.49 4.97 2kvcA12 SER 75 HB2 0.05 -0.16 0.15 -0.04 3.95 3.95 2kvcA12 SER 75 HB3 0.04 0.01 0.12 -0.04 3.93 4.06 2kvcA12 PRO 76 HA 0.05 0.13 0.40 -0.51 4.44 4.51 2kvcA12 PRO 76 HB2 0.03 0.05 -0.01 -0.04 2.28 2.31 2kvcA12 PRO 76 HB3 0.03 0.11 0.12 -0.04 2.02 2.24 2kvcA12 PRO 76 HG2 0.02 -0.06 0.15 -0.04 2.03 2.10 2kvcA12 PRO 76 HG3 0.02 0.13 0.12 -0.04 2.03 2.26 2kvcA12 PRO 76 HD2 0.03 0.09 0.31 -0.04 3.68 4.07 2kvcA12 PRO 76 HD3 0.03 0.32 0.24 -0.04 3.65 4.19 2kvcA12 GLU 77 H 0.03 0.18 -0.10 -0.55 8.60 8.17 2kvcA12 GLU 77 HA 0.03 0.13 0.42 -0.75 4.29 4.11 2kvcA12 GLU 77 HB2 0.02 0.06 -0.01 -0.04 2.09 2.12 2kvcA12 GLU 77 HB3 0.02 0.06 0.09 -0.04 1.99 2.12 2kvcA12 GLU 77 HG2 0.03 -0.04 0.05 -0.04 2.34 2.34 2kvcA12 GLU 77 HG3 0.03 -0.05 -0.04 -0.04 2.34 2.24 2kvcA12 ASP 78 H 0.04 0.05 -0.37 -0.55 8.40 7.58 2kvcA12 ASP 78 HA 0.04 0.08 0.42 -0.75 4.63 4.42 2kvcA12 ASP 78 HB2 0.04 0.01 0.09 -0.04 2.71 2.81 2kvcA12 ASP 78 HB3 0.07 0.12 0.21 -0.04 2.70 3.06 2kvcA12 VAL 79 H 0.07 0.70 0.01 -0.55 8.24 8.46 2kvcA12 VAL 79 HA 0.11 -0.02 0.38 -0.75 4.13 3.85 2kvcA12 VAL 79 HB 0.08 0.07 0.15 -0.04 2.12 2.38 2kvcA12 VAL 79 HG13 0.12 0.02 -0.15 -0.04 0.97 0.92 2kvcA12 VAL 79 HG23 0.09 0.05 -0.06 -0.04 0.95 0.99 2kvcA12 GLU 80 H 0.06 0.62 -0.20 -0.55 8.60 8.53 2kvcA12 GLU 80 HA 0.05 0.05 0.40 -0.75 4.29 4.03 2kvcA12 GLU 80 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 2kvcA12 GLU 80 HB3 0.03 0.04 0.10 -0.04 1.99 2.12 2kvcA12 GLU 80 HG2 -0.00 -0.00 -0.08 -0.04 2.34 2.21 2kvcA12 GLU 80 HG3 -0.01 -0.01 0.08 -0.04 2.34 2.35 2kvcA12 ARG 81 H 0.05 0.37 -0.33 -0.55 8.46 8.00 2kvcA12 ARG 81 HA 0.04 0.05 0.53 -0.75 4.34 4.20 2kvcA12 ARG 81 HB2 0.05 0.10 0.29 -0.04 1.90 2.29 2kvcA12 ARG 81 HB3 0.06 -0.04 0.02 -0.04 1.80 1.80 2kvcA12 ARG 81 HG2 0.03 0.09 0.07 -0.04 1.67 1.82 2kvcA12 ARG 81 HG3 0.03 -0.07 0.02 -0.04 1.67 1.60 2kvcA12 ARG 81 HD2 0.03 -0.01 0.04 -0.04 3.22 3.25 2kvcA12 ARG 81 HD3 0.02 0.00 0.08 -0.04 3.22 3.28 2kvcA12 VAL 82 H 0.09 0.58 0.01 -0.55 8.24 8.37 2kvcA12 VAL 82 HA 0.18 0.05 0.44 -0.75 4.13 4.04 2kvcA12 VAL 82 HB 0.10 -0.05 0.11 -0.04 2.12 2.24 2kvcA12 VAL 82 HG13 0.18 0.05 -0.28 -0.04 0.97 0.88 2kvcA12 VAL 82 HG23 0.12 0.00 0.04 -0.04 0.95 1.07 2kvcA12 ARG 83 H 0.15 0.44 -0.34 -0.55 8.46 8.16 2kvcA12 ARG 83 HA 0.43 0.01 0.43 -0.75 4.34 4.46 2kvcA12 ARG 83 HB2 0.16 0.01 0.09 -0.04 1.90 2.12 2kvcA12 ARG 83 HB3 0.02 0.13 0.24 -0.04 1.80 2.14 2kvcA12 ARG 83 HG2 -0.34 0.03 -0.33 -0.04 1.67 0.99 2kvcA12 ARG 83 HG3 -0.67 -0.02 -0.01 -0.04 1.67 0.92 2kvcA12 ARG 83 HD2 -0.07 -0.02 -0.02 -0.04 3.22 3.07 2kvcA12 ARG 83 HD3 -0.07 -0.01 0.04 -0.04 3.22 3.13 2kvcA12 ALA 84 H 0.01 0.58 -0.08 -0.55 8.40 8.36 2kvcA12 ALA 84 HA -0.09 0.01 0.34 -0.75 4.34 3.85 2kvcA12 ALA 84 HB3 -0.02 0.01 0.14 -0.04 1.41 1.50 2kvcA12 ARG 85 H 0.05 0.52 -0.12 -0.55 8.46 8.36 2kvcA12 ARG 85 HA -0.03 0.02 0.42 -0.75 4.34 4.00 2kvcA12 ARG 85 HB2 -0.01 -0.06 0.12 -0.04 1.90 1.91 2kvcA12 ARG 85 HB3 0.07 -0.01 0.20 -0.04 1.80 2.01 2kvcA12 ARG 85 HG2 -0.69 -0.09 0.03 -0.04 1.67 0.88 2kvcA12 ARG 85 HG3 -0.34 0.09 -0.18 -0.04 1.67 1.20 2kvcA12 ARG 85 HD2 -0.16 -0.04 0.16 -0.04 3.22 3.14 2kvcA12 ARG 85 HD3 -0.21 -0.11 0.08 -0.04 3.22 2.94 2kvcA12 LEU 86 H 0.18 0.64 -0.01 -0.55 8.37 8.64 2kvcA12 LEU 86 HA 0.11 0.05 0.45 -0.75 4.35 4.21 2kvcA12 LEU 86 HB2 0.50 0.20 0.21 -0.04 1.64 2.51 2kvcA12 LEU 86 HB3 0.58 -0.01 0.01 -0.04 1.64 2.19 2kvcA12 LEU 86 HG -0.20 -0.11 0.01 -0.04 1.64 1.30 2kvcA12 LEU 86 HD13 -0.73 -0.00 0.02 -0.04 0.93 0.17 2kvcA12 LEU 86 HD23 0.10 0.01 0.02 -0.04 0.89 0.98 2kvcA12 ALA 87 H 0.29 0.55 -0.14 -0.55 8.40 8.55 2kvcA12 ALA 87 HA 0.59 0.18 0.27 -0.75 4.34 4.63 2kvcA12 ALA 87 HB3 -0.24 -0.01 0.06 -0.04 1.41 1.18 2kvcA12 ALA 88 H 0.11 0.35 -0.57 -0.55 8.40 7.75 2kvcA12 ALA 88 HA 0.04 -0.02 0.45 -0.75 4.34 4.06 2kvcA12 ALA 88 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 2kvcA12 GLN 89 H 0.19 0.45 -0.21 -0.55 8.47 8.35 2kvcA12 GLN 89 HA 0.09 0.08 0.73 -0.75 4.36 4.50 2kvcA12 GLN 89 HB2 0.19 0.14 0.08 -0.04 2.15 2.53 2kvcA12 GLN 89 HB3 0.18 -0.10 0.00 -0.04 2.02 2.06 2kvcA12 GLN 89 HG2 0.01 0.20 -0.36 -0.04 2.40 2.22 2kvcA12 GLN 89 HG3 0.04 -0.09 -0.02 -0.04 2.39 2.27 2kvcA12 GLN 89 HE21 -0.01 -0.05 -0.12 -0.04 6.97 6.75 2kvcA12 GLN 89 HE22 0.02 0.04 -0.28 -0.04 7.69 7.43 2kvcA12 GLY 90 H 0.28 0.25 -0.22 -0.55 8.43 8.20 2kvcA12 GLY 90 HA2 0.09 -0.00 0.23 -0.51 4.01 3.82 2kvcA12 GLY 90 HA3 0.04 0.08 0.61 -0.51 4.01 4.22 2kvcA12 TRP 91 H -0.04 0.14 -0.03 -0.55 7.97 7.49 2kvcA12 TRP 91 HA -0.49 0.15 0.58 -0.75 4.62 4.10 2kvcA12 TRP 91 HB2 -0.00 0.12 -0.23 -0.04 3.23 3.08 2kvcA12 TRP 91 HB3 -0.08 -0.02 0.10 -0.04 3.23 3.19 2kvcA12 TRP 91 HD1 -0.05 -0.01 -0.24 -0.04 7.22 6.87 2kvcA12 TRP 91 HE1 0.03 0.18 0.04 -0.04 10.20 10.41 2kvcA12 TRP 91 HE3 0.34 0.22 -0.04 -0.04 7.59 8.06 2kvcA12 TRP 91 HZ2 0.12 -0.01 0.01 -0.04 7.44 7.52 2kvcA12 TRP 91 HZ3 0.30 0.02 0.08 -0.04 7.13 7.49 2kvcA12 TRP 91 HH2 0.19 -0.06 -0.00 -0.04 7.19 7.28 2kvcA12 PRO 92 HA -0.27 0.15 0.56 -0.51 4.44 4.36 2kvcA12 PRO 92 HB2 -0.41 0.00 0.06 -0.04 2.28 1.88 2kvcA12 PRO 92 HB3 -0.46 0.03 0.05 -0.04 2.02 1.60 2kvcA12 PRO 92 HG2 -1.28 0.02 -0.09 -0.04 2.03 0.64 2kvcA12 PRO 92 HG3 -1.09 0.06 -0.06 -0.04 2.03 0.90 2kvcA12 PRO 92 HD2 -2.60 0.13 0.05 -0.04 3.68 1.22 2kvcA12 PRO 92 HD3 -1.73 0.16 -0.12 -0.04 3.65 1.93 2kvcA12 LEU 93 H -1.11 0.08 -0.52 -0.55 8.37 6.27 2kvcA12 LEU 93 HA -0.22 0.14 0.55 -0.75 4.35 4.06 2kvcA12 LEU 93 HB2 -1.01 0.01 0.10 -0.04 1.64 0.70 2kvcA12 LEU 93 HB3 -0.11 0.04 0.07 -0.04 1.64 1.60 2kvcA12 LEU 93 HG -1.13 -0.04 -0.07 -0.04 1.64 0.36 2kvcA12 LEU 93 HD13 -0.29 0.02 -0.10 -0.04 0.93 0.52 2kvcA12 LEU 93 HD23 -0.15 0.01 -0.16 -0.04 0.89 0.56 2kvcA12 ASP 94 H -0.05 0.55 -0.36 -0.55 8.40 8.00 2kvcA12 ASP 94 HA 0.13 0.12 0.86 -0.75 4.63 4.98 2kvcA12 ASP 94 HB2 0.15 0.05 -0.15 -0.04 2.71 2.73 2kvcA12 ASP 94 HB3 0.04 -0.00 0.03 -0.04 2.70 2.72 2kvcA12 ASP 95 H 0.06 0.14 0.08 -0.55 8.40 8.13 2kvcA12 ASP 95 HA 0.02 0.13 0.52 -0.75 4.63 4.54 2kvcA12 ASP 95 HB2 0.04 0.04 -0.00 -0.04 2.71 2.75 2kvcA12 ASP 95 HB3 0.03 -0.02 0.01 -0.04 2.70 2.68 2kvcA12 VAL 96 H 0.00 0.22 0.18 -0.55 8.24 8.10 2kvcA12 VAL 96 HA 0.01 0.12 0.85 -0.75 4.13 4.36 2kvcA12 VAL 96 HB -0.01 -0.03 0.09 -0.04 2.12 2.13 2kvcA12 VAL 96 HG13 -0.00 0.04 -0.04 -0.04 0.97 0.92 2kvcA12 VAL 96 HG23 0.01 0.03 -0.21 -0.04 0.95 0.73 2kvcA12 ARG 97 H 0.00 0.13 0.11 -0.55 8.46 8.16 2kvcA12 ARG 97 HA -0.00 0.15 0.75 -0.75 4.34 4.48 2kvcA12 ARG 97 HB2 0.00 -0.02 0.14 -0.04 1.90 1.98 2kvcA12 ARG 97 HB3 0.00 -0.01 0.04 -0.04 1.80 1.79 2kvcA12 ARG 97 HG2 0.00 -0.05 -0.00 -0.04 1.67 1.58 2kvcA12 ARG 97 HG3 0.00 0.16 -0.36 -0.04 1.67 1.43 2kvcA12 ARG 97 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2kvcA12 ARG 97 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 2kvcA12 ASP 98 H -0.00 0.10 0.17 -0.55 8.40 8.13 2kvcA12 ASP 98 HA -0.00 0.16 0.65 -0.75 4.63 4.67 2kvcA12 ASP 98 HB2 -0.00 -0.00 0.09 -0.04 2.71 2.76 2kvcA12 ASP 98 HB3 -0.00 -0.03 0.05 -0.04 2.70 2.67 2kvcA12 ARG 99 H 0.00 0.19 0.02 -0.55 8.46 8.12 2kvcA12 ARG 99 HA 0.00 0.19 0.73 -0.75 4.34 4.51 2kvcA12 ARG 99 HB2 0.00 0.01 0.15 -0.04 1.90 2.02 2kvcA12 ARG 99 HB3 0.01 -0.02 0.15 -0.04 1.80 1.89 2kvcA12 ARG 99 HG2 0.00 0.05 -0.03 -0.04 1.67 1.65 2kvcA12 ARG 99 HG3 0.00 0.04 -0.34 -0.04 1.67 1.33 2kvcA12 ARG 99 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 2kvcA12 ARG 99 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 2kvcA12 GLU 100 H 0.01 0.18 -0.18 -0.55 8.60 8.07 2kvcA12 GLU 100 HA 0.02 0.17 0.78 -0.75 4.29 4.52 2kvcA12 GLU 100 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 2kvcA12 GLU 100 HB3 0.02 0.01 0.20 -0.04 1.99 2.17 2kvcA12 GLU 100 HG2 0.04 0.01 -0.02 -0.04 2.34 2.32 2kvcA12 GLU 100 HG3 0.02 0.04 0.03 -0.04 2.34 2.38 2kvcA12 GLU 101 H 0.04 0.48 0.10 -0.55 8.60 8.67 2kvcA12 GLU 101 HA 0.05 0.18 0.83 -0.75 4.29 4.59 2kvcA12 GLU 101 HB2 -0.02 -0.02 -0.02 -0.04 2.09 1.99 2kvcA12 GLU 101 HB3 -0.00 0.02 -0.18 -0.04 1.99 1.78 2kvcA12 GLU 101 HG2 0.01 0.13 -0.13 -0.04 2.34 2.31 2kvcA12 GLU 101 HG3 0.01 -0.01 -0.14 -0.04 2.34 2.16 2kvcA12 HIS 102 H -0.12 0.25 0.12 -0.55 8.41 8.10 2kvcA12 HIS 102 HA -0.00 0.10 0.63 -0.75 4.63 4.60 2kvcA12 HIS 102 HB2 -0.00 -0.01 0.03 -0.04 3.26 3.24 2kvcA12 HIS 102 HB3 -0.00 0.12 -0.23 -0.04 3.20 3.04 2kvcA12 HIS 102 HD2 -0.00 0.02 -0.13 -0.04 6.97 6.82 2kvcA12 HIS 102 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.68 2kvcA12 ALA 103 H 0.05 0.22 0.04 -0.55 8.40 8.16 2kvcA12 ALA 103 HA -0.07 0.27 0.79 -0.75 4.34 4.57 2kvcA12 ALA 103 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41