============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 3 0.900 12.169 0.528 -28.652 -99.200 -91.000 TRP 8 1.040 25.614 2.639 -15.386 -99.200 -91.000 TRP6 8 1.020 27.510 1.581 -16.400 -99.200 -91.000 TYR 11 0.840 14.966 -0.131 -7.652 -99.200 -91.000 PHE 19 1.000 9.359 -1.775 -5.829 -99.200 -91.000 TYR 50 0.840 -10.638 0.613 -1.239 -99.200 -91.000 TYR 57 0.840 -1.145 -0.840 -2.389 -99.200 -91.000 TYR 60 0.840 1.195 -3.659 -7.976 -99.200 -91.000 PHE 71 1.000 13.058 -4.864 -14.853 -99.200 -91.000 PHE 82 1.000 25.494 -9.073 -26.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kv7A17 GLY 1 HA2 -0.09 -0.05 0.18 -0.51 4.01 3.53 2kv7A17 GLY 1 HA3 -0.14 -0.03 0.12 -0.51 4.01 3.45 2kv7A17 SER 2 H -0.16 0.10 0.11 -0.55 8.46 7.97 2kv7A17 SER 2 HA -0.16 0.20 0.86 -0.75 4.49 4.64 2kv7A17 SER 2 HB2 -0.08 -0.04 0.08 -0.04 3.95 3.87 2kv7A17 SER 2 HB3 -0.06 -0.02 -0.07 -0.04 3.93 3.73 2kv7A17 HIS 3 H -0.03 0.21 0.01 -0.55 8.41 8.05 2kv7A17 HIS 3 HA 0.00 0.14 0.86 -0.75 4.63 4.88 2kv7A17 HIS 3 HB2 0.01 0.01 0.16 -0.04 3.26 3.39 2kv7A17 HIS 3 HB3 0.01 0.01 0.05 -0.04 3.20 3.22 2kv7A17 HIS 3 HD2 0.00 0.00 -0.04 -0.04 6.97 6.89 2kv7A17 HIS 3 HE1 0.00 0.02 -0.09 -0.04 7.75 7.64 2kv7A17 MET 4 H 0.06 0.18 -0.02 -0.55 8.47 8.15 2kv7A17 MET 4 HA 0.03 -0.03 0.32 -0.75 4.52 4.09 2kv7A17 MET 4 HB2 0.06 0.17 -0.35 -0.04 2.15 1.99 2kv7A17 MET 4 HB3 0.03 -0.03 0.10 -0.04 2.03 2.09 2kv7A17 MET 4 HG2 0.03 0.00 0.01 -0.04 2.63 2.63 2kv7A17 MET 4 HG3 0.05 -0.02 0.01 -0.04 2.56 2.55 2kv7A17 MET 4 HE3 0.05 0.01 -0.12 -0.04 2.10 2.00 2kv7A17 ALA 5 H 0.00 0.13 -0.13 -0.55 8.40 7.85 2kv7A17 ALA 5 HA 0.02 -0.01 0.51 -0.75 4.34 4.10 2kv7A17 ALA 5 HB3 0.01 0.04 -0.12 -0.04 1.41 1.29 2kv7A17 THR 6 H -0.00 0.04 0.07 -0.55 8.28 7.84 2kv7A17 THR 6 HA -0.08 0.15 0.57 -0.75 4.39 4.27 2kv7A17 THR 6 HB -0.00 0.13 0.07 -0.04 4.32 4.47 2kv7A17 THR 6 HG23 0.02 0.00 -0.02 -0.04 1.22 1.18 2kv7A17 PRO 7 HA -0.51 0.08 0.36 -0.51 4.44 3.86 2kv7A17 PRO 7 HB2 -3.35 0.03 -0.02 -0.04 2.28 -1.10 2kv7A17 PRO 7 HB3 -1.01 0.09 0.09 -0.04 2.02 1.15 2kv7A17 PRO 7 HG2 -0.62 0.04 0.01 -0.04 2.03 1.41 2kv7A17 PRO 7 HG3 -0.49 0.09 0.06 -0.04 2.03 1.65 2kv7A17 PRO 7 HD2 -0.14 0.07 0.19 -0.04 3.68 3.76 2kv7A17 PRO 7 HD3 -0.24 0.19 0.20 -0.04 3.65 3.76 2kv7A17 TRP 8 H -0.38 0.15 0.06 -0.55 7.97 7.25 2kv7A17 TRP 8 HA 0.04 -0.03 0.22 -0.75 4.62 4.09 2kv7A17 TRP 8 HB2 0.03 0.04 0.18 -0.04 3.23 3.44 2kv7A17 TRP 8 HB3 0.02 0.00 0.05 -0.04 3.23 3.27 2kv7A17 TRP 8 HD1 0.02 0.07 -0.23 -0.04 7.22 7.04 2kv7A17 TRP 8 HE1 0.02 0.01 -0.10 -0.04 10.20 10.08 2kv7A17 TRP 8 HE3 0.02 -0.00 -0.03 -0.04 7.59 7.53 2kv7A17 TRP 8 HZ2 0.01 0.02 -0.03 -0.04 7.44 7.41 2kv7A17 TRP 8 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.10 2kv7A17 TRP 8 HH2 0.01 0.04 -0.02 -0.04 7.19 7.18 2kv7A17 SER 9 H 0.04 0.06 -0.62 -0.55 8.46 7.39 2kv7A17 SER 9 HA 0.17 0.20 0.67 -0.75 4.49 4.77 2kv7A17 SER 9 HB2 0.06 0.10 -0.05 -0.04 3.95 4.02 2kv7A17 SER 9 HB3 0.03 0.24 0.10 -0.04 3.93 4.27 2kv7A17 GLY 10 H 0.12 0.23 0.07 -0.55 8.43 8.31 2kv7A17 GLY 10 HA2 0.22 0.04 0.41 -0.51 4.01 4.18 2kv7A17 GLY 10 HA3 0.25 0.20 0.36 -0.51 4.01 4.30 2kv7A17 TYR 11 H 0.34 0.74 0.39 -0.55 8.29 9.21 2kv7A17 TYR 11 HA -0.01 -0.06 0.56 -0.75 4.56 4.29 2kv7A17 TYR 11 HB2 0.01 0.14 0.16 -0.04 3.06 3.33 2kv7A17 TYR 11 HB3 -0.02 0.06 0.02 -0.04 2.98 2.99 2kv7A17 TYR 11 HD2 -0.05 -0.02 -0.01 -0.04 7.15 7.04 2kv7A17 TYR 11 HE2 -0.22 0.06 -0.04 -0.04 6.85 6.61 2kv7A17 LEU 12 H 0.15 0.19 -0.47 -0.55 8.37 7.69 2kv7A17 LEU 12 HA 0.08 0.13 0.34 -0.75 4.35 4.15 2kv7A17 LEU 12 HB2 0.10 -0.22 0.02 -0.04 1.64 1.50 2kv7A17 LEU 12 HB3 0.07 0.04 -0.05 -0.04 1.64 1.66 2kv7A17 LEU 12 HG 0.09 0.03 0.06 -0.04 1.64 1.78 2kv7A17 LEU 12 HD13 0.13 0.04 0.10 -0.04 0.93 1.15 2kv7A17 LEU 12 HD23 0.14 0.01 -0.00 -0.04 0.89 1.00 2kv7A17 ASP 13 H 0.03 -0.12 -0.70 -0.55 8.40 7.07 2kv7A17 ASP 13 HA 0.00 0.15 0.41 -0.75 4.63 4.43 2kv7A17 ASP 13 HB2 0.03 0.12 -0.53 -0.04 2.71 2.29 2kv7A17 ASP 13 HB3 0.02 -0.05 -0.10 -0.04 2.70 2.53 2kv7A17 ASP 14 H 0.01 -0.04 0.01 -0.55 8.40 7.83 2kv7A17 ASP 14 HA -0.06 0.14 0.44 -0.75 4.63 4.40 2kv7A17 ASP 14 HB2 0.04 -0.09 0.36 -0.04 2.71 2.98 2kv7A17 ASP 14 HB3 -0.15 0.00 0.24 -0.04 2.70 2.76 2kv7A17 VAL 15 H -0.26 0.64 0.25 -0.55 8.24 8.32 2kv7A17 VAL 15 HA -0.43 0.04 0.40 -0.75 4.13 3.37 2kv7A17 VAL 15 HB -0.87 -0.01 -0.02 -0.04 2.12 1.18 2kv7A17 VAL 15 HG13 -0.63 0.01 -0.04 -0.04 0.97 0.28 2kv7A17 VAL 15 HG23 -0.36 0.01 -0.02 -0.04 0.95 0.54 2kv7A17 SER 16 H -0.19 0.12 -0.53 -0.55 8.46 7.31 2kv7A17 SER 16 HA -0.06 -0.04 0.38 -0.75 4.49 4.01 2kv7A17 SER 16 HB2 -0.03 0.19 0.02 -0.04 3.95 4.09 2kv7A17 SER 16 HB3 -0.04 0.01 -0.14 -0.04 3.93 3.71 2kv7A17 ALA 17 H -0.08 0.65 -0.24 -0.55 8.40 8.19 2kv7A17 ALA 17 HA -0.01 -0.02 0.50 -0.75 4.34 4.05 2kv7A17 ALA 17 HB3 -0.04 0.09 0.15 -0.04 1.41 1.56 2kv7A17 LYS 18 H -0.12 0.30 -0.04 -0.55 8.42 8.01 2kv7A17 LYS 18 HA -0.05 0.12 0.60 -0.75 4.32 4.23 2kv7A17 LYS 18 HB2 -0.23 -0.02 0.13 -0.04 1.87 1.71 2kv7A17 LYS 18 HB3 -0.18 0.00 0.05 -0.04 1.79 1.62 2kv7A17 LYS 18 HG2 -0.15 0.02 0.01 -0.04 1.46 1.30 2kv7A17 LYS 18 HG3 -0.22 -0.01 -0.01 -0.04 1.46 1.18 2kv7A17 LYS 18 HD2 -0.07 0.00 0.00 -0.04 1.69 1.59 2kv7A17 LYS 18 HD3 -0.05 0.04 -0.12 -0.04 1.68 1.51 2kv7A17 LYS 18 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.87 2kv7A17 LYS 18 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2kv7A17 PHE 19 H -0.00 0.90 0.11 -0.55 8.34 8.79 2kv7A17 PHE 19 HA -0.10 0.08 0.62 -0.75 4.62 4.47 2kv7A17 PHE 19 HB2 -0.26 0.01 0.13 -0.04 3.15 2.99 2kv7A17 PHE 19 HB3 -0.14 -0.09 0.01 -0.04 3.06 2.80 2kv7A17 PHE 19 HD2 -0.10 -0.05 -0.08 -0.04 7.28 7.02 2kv7A17 PHE 19 HE2 0.04 0.04 -0.03 -0.04 7.38 7.38 2kv7A17 PHE 19 HZ 0.03 0.04 -0.08 -0.04 7.32 7.27 2kv7A17 ASP 20 H 0.11 0.16 0.14 -0.55 8.40 8.26 2kv7A17 ASP 20 HA 0.14 0.05 0.44 -0.75 4.63 4.51 2kv7A17 ASP 20 HB2 0.03 -0.09 0.35 -0.04 2.71 2.96 2kv7A17 ASP 20 HB3 0.04 -0.03 0.20 -0.04 2.70 2.87 2kv7A17 THR 21 H 0.03 0.56 0.21 -0.55 8.28 8.54 2kv7A17 THR 21 HA 0.02 -0.01 0.36 -0.75 4.39 4.01 2kv7A17 THR 21 HB 0.01 0.22 0.27 -0.04 4.32 4.78 2kv7A17 THR 21 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.17 2kv7A17 GLY 22 H 0.05 0.15 -0.73 -0.55 8.43 7.35 2kv7A17 GLY 22 HA2 0.09 -0.01 0.42 -0.51 4.01 4.00 2kv7A17 GLY 22 HA3 0.11 0.27 0.30 -0.51 4.01 4.18 2kv7A17 VAL 23 H 0.17 0.44 -0.10 -0.55 8.24 8.19 2kv7A17 VAL 23 HA 0.52 -0.03 0.43 -0.75 4.13 4.30 2kv7A17 VAL 23 HB 0.24 0.24 0.24 -0.04 2.12 2.80 2kv7A17 VAL 23 HG13 0.39 -0.04 -0.02 -0.04 0.97 1.26 2kv7A17 VAL 23 HG23 -0.06 -0.01 0.15 -0.04 0.95 0.99 2kv7A17 ASP 24 H 0.11 0.74 -0.23 -0.55 8.40 8.48 2kv7A17 ASP 24 HA 0.02 -0.03 0.41 -0.75 4.63 4.28 2kv7A17 ASP 24 HB2 0.06 0.01 0.08 -0.04 2.71 2.82 2kv7A17 ASP 24 HB3 0.03 0.05 0.09 -0.04 2.70 2.83 2kv7A17 ASN 25 H 0.01 0.60 -0.29 -0.55 8.53 8.30 2kv7A17 ASN 25 HA -0.07 -0.05 0.43 -0.75 4.76 4.32 2kv7A17 ASN 25 HB2 -0.02 0.33 0.40 -0.04 2.88 3.55 2kv7A17 ASN 25 HB3 -0.07 -0.12 0.05 -0.04 2.79 2.61 2kv7A17 ASN 25 HD21 -0.02 -0.06 0.01 -0.04 7.03 6.92 2kv7A17 ASN 25 HD22 -0.03 -0.04 0.02 -0.04 7.74 7.65 2kv7A17 LEU 26 H -0.14 0.57 -0.14 -0.55 8.37 8.10 2kv7A17 LEU 26 HA -0.32 -0.01 0.49 -0.75 4.35 3.75 2kv7A17 LEU 26 HB2 -0.43 0.13 0.20 -0.04 1.64 1.51 2kv7A17 LEU 26 HB3 -0.45 0.01 0.06 -0.04 1.64 1.22 2kv7A17 LEU 26 HG -0.50 -0.03 0.05 -0.04 1.64 1.12 2kv7A17 LEU 26 HD13 -1.23 -0.01 -0.09 -0.04 0.93 -0.45 2kv7A17 LEU 26 HD23 -0.28 0.00 0.12 -0.04 0.89 0.69 2kv7A17 GLN 27 H -0.37 0.58 -0.16 -0.55 8.47 7.98 2kv7A17 GLN 27 HA -0.95 0.01 0.46 -0.75 4.36 3.12 2kv7A17 GLN 27 HB2 -0.21 0.19 0.19 -0.04 2.15 2.28 2kv7A17 GLN 27 HB3 -0.14 0.04 0.09 -0.04 2.02 1.97 2kv7A17 GLN 27 HG2 -0.19 -0.03 0.08 -0.04 2.40 2.22 2kv7A17 GLN 27 HG3 0.13 -0.02 0.02 -0.04 2.39 2.49 2kv7A17 GLN 27 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.91 2kv7A17 GLN 27 HE22 -0.01 -0.03 -0.05 -0.04 7.69 7.56 2kv7A17 THR 28 H -0.20 0.55 -0.19 -0.55 8.28 7.89 2kv7A17 THR 28 HA -0.10 0.06 0.64 -0.75 4.39 4.22 2kv7A17 THR 28 HB -0.07 0.04 0.09 -0.04 4.32 4.34 2kv7A17 THR 28 HG23 -0.09 0.03 0.07 -0.04 1.22 1.19 2kv7A17 GLN 29 H -0.22 0.44 -0.22 -0.55 8.47 7.92 2kv7A17 GLN 29 HA -0.12 -0.00 0.44 -0.75 4.36 3.92 2kv7A17 GLN 29 HB2 -0.23 0.19 0.38 -0.04 2.15 2.45 2kv7A17 GLN 29 HB3 -0.22 -0.04 0.06 -0.04 2.02 1.79 2kv7A17 GLN 29 HG2 -0.12 0.05 0.05 -0.04 2.40 2.34 2kv7A17 GLN 29 HG3 -0.14 -0.02 0.00 -0.04 2.39 2.19 2kv7A17 GLN 29 HE21 -0.06 -0.03 0.01 -0.04 6.97 6.84 2kv7A17 GLN 29 HE22 -0.07 0.02 0.01 -0.04 7.69 7.62 2kv7A17 VAL 30 H -0.34 0.49 -0.15 -0.55 8.24 7.69 2kv7A17 VAL 30 HA -0.49 -0.00 0.43 -0.75 4.13 3.31 2kv7A17 VAL 30 HB -1.77 -0.03 0.02 -0.04 2.12 0.30 2kv7A17 VAL 30 HG13 -0.60 0.03 0.01 -0.04 0.97 0.36 2kv7A17 VAL 30 HG23 -0.37 0.07 0.05 -0.04 0.95 0.66 2kv7A17 THR 31 H -0.17 0.21 -0.63 -0.55 8.28 7.15 2kv7A17 THR 31 HA 0.08 0.01 0.40 -0.75 4.39 4.12 2kv7A17 THR 31 HB -0.04 0.19 0.22 -0.04 4.32 4.65 2kv7A17 THR 31 HG23 0.01 -0.02 0.04 -0.04 1.22 1.21 2kv7A17 GLU 32 H -0.06 0.58 -0.13 -0.55 8.60 8.44 2kv7A17 GLU 32 HA 0.00 -0.01 0.41 -0.75 4.29 3.94 2kv7A17 GLU 32 HB2 -0.05 0.21 0.25 -0.04 2.09 2.47 2kv7A17 GLU 32 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.93 2kv7A17 GLU 32 HG2 -0.05 0.30 0.16 -0.04 2.34 2.70 2kv7A17 GLU 32 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.27 2kv7A17 ALA 33 H -0.04 0.68 -0.06 -0.55 8.40 8.44 2kv7A17 ALA 33 HA 0.06 -0.04 0.33 -0.75 4.34 3.93 2kv7A17 ALA 33 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 2kv7A17 LEU 34 H 0.18 0.41 -0.82 -0.55 8.37 7.60 2kv7A17 LEU 34 HA 0.06 -0.02 0.54 -0.75 4.35 4.17 2kv7A17 LEU 34 HB2 0.33 0.11 0.22 -0.04 1.64 2.26 2kv7A17 LEU 34 HB3 0.09 0.05 0.28 -0.04 1.64 2.02 2kv7A17 LEU 34 HG -0.01 -0.05 0.01 -0.04 1.64 1.55 2kv7A17 LEU 34 HD13 -0.19 -0.02 0.01 -0.04 0.93 0.69 2kv7A17 LEU 34 HD23 0.05 -0.01 0.01 -0.04 0.89 0.91 2kv7A17 ASP 35 H 0.05 0.58 0.20 -0.55 8.40 8.69 2kv7A17 ASP 35 HA 0.01 0.00 0.39 -0.75 4.63 4.28 2kv7A17 ASP 35 HB2 0.02 0.08 0.23 -0.04 2.71 3.00 2kv7A17 ASP 35 HB3 0.01 -0.02 0.03 -0.04 2.70 2.68 2kv7A17 LYS 36 H 0.04 0.65 -0.39 -0.55 8.42 8.16 2kv7A17 LYS 36 HA 0.01 0.04 0.52 -0.75 4.32 4.13 2kv7A17 LYS 36 HB2 0.02 0.30 -0.03 -0.04 1.87 2.13 2kv7A17 LYS 36 HB3 0.03 -0.03 -0.04 -0.04 1.79 1.71 2kv7A17 LYS 36 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.35 2kv7A17 LYS 36 HG3 0.01 0.00 0.03 -0.04 1.46 1.45 2kv7A17 LYS 36 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.57 2kv7A17 LYS 36 HD3 0.00 0.02 -0.08 -0.04 1.68 1.58 2kv7A17 LYS 36 HE2 -0.00 -0.06 -0.34 -0.04 2.99 2.54 2kv7A17 LYS 36 HE3 0.00 -0.01 -0.13 -0.04 2.99 2.81 2kv7A17 LEU 37 H 0.04 0.47 -0.21 -0.55 8.37 8.13 2kv7A17 LEU 37 HA 0.01 -0.16 0.40 -0.75 4.35 3.85 2kv7A17 LEU 37 HB2 0.02 -0.05 0.13 -0.04 1.64 1.69 2kv7A17 LEU 37 HB3 -0.01 0.13 0.45 -0.04 1.64 2.18 2kv7A17 LEU 37 HG -0.05 0.06 -0.19 -0.04 1.64 1.41 2kv7A17 LEU 37 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.80 2kv7A17 LEU 37 HD23 -0.17 -0.03 0.02 -0.04 0.89 0.66 2kv7A17 ALA 38 H -0.01 0.53 0.02 -0.55 8.40 8.40 2kv7A17 ALA 38 HA -0.02 -0.00 0.30 -0.75 4.34 3.86 2kv7A17 ALA 38 HB3 -0.01 0.00 0.05 -0.04 1.41 1.40 2kv7A17 ALA 39 H 0.00 0.02 -1.08 -0.55 8.40 6.80 2kv7A17 ALA 39 HA -0.00 -0.08 0.35 -0.75 4.34 3.86 2kv7A17 ALA 39 HB3 0.00 -0.04 0.24 -0.04 1.41 1.57 2kv7A17 LYS 40 H 0.00 0.36 0.05 -0.55 8.42 8.28 2kv7A17 LYS 40 HA -0.00 0.03 0.65 -0.75 4.32 4.24 2kv7A17 LYS 40 HB2 0.00 0.03 0.22 -0.04 1.87 2.08 2kv7A17 LYS 40 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 2kv7A17 LYS 40 HG2 -0.00 0.04 0.07 -0.04 1.46 1.53 2kv7A17 LYS 40 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 2kv7A17 LYS 40 HD2 0.00 -0.11 0.04 -0.04 1.69 1.58 2kv7A17 LYS 40 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 2kv7A17 LYS 40 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 2kv7A17 LYS 40 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 2kv7A17 PRO 41 HA -0.01 0.12 0.30 -0.51 4.44 4.35 2kv7A17 PRO 41 HB2 -0.00 0.02 0.01 -0.04 2.28 2.27 2kv7A17 PRO 41 HB3 -0.01 -0.00 0.15 -0.04 2.02 2.13 2kv7A17 PRO 41 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.05 2kv7A17 PRO 41 HG3 -0.00 0.07 0.11 -0.04 2.03 2.16 2kv7A17 PRO 41 HD2 -0.00 0.02 0.13 -0.04 3.68 3.79 2kv7A17 PRO 41 HD3 -0.00 0.22 0.27 -0.04 3.65 4.10 2kv7A17 SER 42 H -0.01 0.08 0.10 -0.55 8.46 8.08 2kv7A17 SER 42 HA -0.01 0.04 0.39 -0.75 4.49 4.15 2kv7A17 SER 42 HB2 -0.01 -0.03 0.21 -0.04 3.95 4.08 2kv7A17 SER 42 HB3 -0.01 -0.00 0.12 -0.04 3.93 4.00 2kv7A17 ASP 43 H -0.01 0.26 0.37 -0.55 8.40 8.48 2kv7A17 ASP 43 HA -0.00 0.20 0.88 -0.75 4.63 4.95 2kv7A17 ASP 43 HB2 -0.00 0.22 0.13 -0.04 2.71 3.01 2kv7A17 ASP 43 HB3 0.00 -0.32 0.04 -0.04 2.70 2.39 2kv7A17 PRO 44 HA 0.00 0.14 0.49 -0.51 4.44 4.57 2kv7A17 PRO 44 HB2 0.00 0.05 -0.05 -0.04 2.28 2.24 2kv7A17 PRO 44 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 2kv7A17 PRO 44 HG2 0.00 -0.02 0.14 -0.04 2.03 2.11 2kv7A17 PRO 44 HG3 0.00 0.11 0.10 -0.04 2.03 2.20 2kv7A17 PRO 44 HD2 0.00 0.08 0.26 -0.04 3.68 3.98 2kv7A17 PRO 44 HD3 0.00 0.27 0.23 -0.04 3.65 4.11 2kv7A17 ALA 45 H 0.00 0.17 0.05 -0.55 8.40 8.08 2kv7A17 ALA 45 HA 0.01 0.12 0.43 -0.75 4.34 4.14 2kv7A17 ALA 45 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2kv7A17 LEU 46 H 0.01 0.11 -0.07 -0.55 8.37 7.87 2kv7A17 LEU 46 HA 0.02 0.05 0.32 -0.75 4.35 3.99 2kv7A17 LEU 46 HB2 0.01 -0.07 0.14 -0.04 1.64 1.68 2kv7A17 LEU 46 HB3 0.01 0.11 0.07 -0.04 1.64 1.79 2kv7A17 LEU 46 HG 0.01 0.26 0.12 -0.04 1.64 1.98 2kv7A17 LEU 46 HD13 0.02 -0.02 -0.27 -0.04 0.93 0.62 2kv7A17 LEU 46 HD23 0.01 -0.04 0.03 -0.04 0.89 0.85 2kv7A17 LEU 47 H 0.01 0.22 -0.24 -0.55 8.37 7.82 2kv7A17 LEU 47 HA 0.02 0.04 0.39 -0.75 4.35 4.05 2kv7A17 LEU 47 HB2 -0.00 0.18 0.19 -0.04 1.64 1.97 2kv7A17 LEU 47 HB3 0.01 0.02 0.10 -0.04 1.64 1.73 2kv7A17 LEU 47 HG -0.02 -0.06 0.04 -0.04 1.64 1.56 2kv7A17 LEU 47 HD13 -0.04 0.01 0.03 -0.04 0.93 0.89 2kv7A17 LEU 47 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 2kv7A17 ALA 48 H 0.02 0.40 -0.23 -0.55 8.40 8.04 2kv7A17 ALA 48 HA 0.03 -0.05 0.39 -0.75 4.34 3.95 2kv7A17 ALA 48 HB3 0.02 0.01 0.19 -0.04 1.41 1.59 2kv7A17 ALA 49 H 0.04 0.57 -0.51 -0.55 8.40 7.95 2kv7A17 ALA 49 HA 0.01 -0.03 0.46 -0.75 4.34 4.02 2kv7A17 ALA 49 HB3 0.02 0.05 0.15 -0.04 1.41 1.60 2kv7A17 TYR 50 H 0.15 0.61 0.15 -0.55 8.29 8.64 2kv7A17 TYR 50 HA -0.03 -0.04 0.40 -0.75 4.56 4.13 2kv7A17 TYR 50 HB2 -0.02 0.08 0.09 -0.04 3.06 3.17 2kv7A17 TYR 50 HB3 -0.01 0.09 0.15 -0.04 2.98 3.17 2kv7A17 TYR 50 HD2 -0.01 -0.02 -0.45 -0.04 7.15 6.64 2kv7A17 TYR 50 HE2 -0.00 -0.00 -0.09 -0.04 6.85 6.71 2kv7A17 GLN 51 H 0.16 0.59 -0.33 -0.55 8.47 8.34 2kv7A17 GLN 51 HA 0.17 -0.02 0.49 -0.75 4.36 4.25 2kv7A17 GLN 51 HB2 0.06 0.11 0.18 -0.04 2.15 2.46 2kv7A17 GLN 51 HB3 0.06 -0.06 0.04 -0.04 2.02 2.02 2kv7A17 GLN 51 HG2 0.11 -0.06 0.01 -0.04 2.40 2.42 2kv7A17 GLN 51 HG3 0.10 0.25 0.04 -0.04 2.39 2.75 2kv7A17 GLN 51 HE21 0.03 0.02 -0.56 -0.04 6.97 6.42 2kv7A17 GLN 51 HE22 0.02 -0.02 -0.09 -0.04 7.69 7.56 2kv7A17 SER 52 H 0.04 0.81 0.04 -0.55 8.46 8.80 2kv7A17 SER 52 HA 0.01 -0.06 0.39 -0.75 4.49 4.08 2kv7A17 SER 52 HB2 0.01 0.18 0.26 -0.04 3.95 4.36 2kv7A17 SER 52 HB3 -0.01 0.10 0.25 -0.04 3.93 4.23 2kv7A17 LYS 53 H -0.05 0.61 -0.29 -0.55 8.42 8.13 2kv7A17 LYS 53 HA -0.10 0.02 0.50 -0.75 4.32 3.99 2kv7A17 LYS 53 HB2 -0.16 0.16 0.09 -0.04 1.87 1.92 2kv7A17 LYS 53 HB3 -0.25 -0.02 -0.02 -0.04 1.79 1.46 2kv7A17 LYS 53 HG2 -0.18 -0.04 0.01 -0.04 1.46 1.20 2kv7A17 LYS 53 HG3 -0.13 -0.01 0.01 -0.04 1.46 1.29 2kv7A17 LYS 53 HD2 -0.08 0.07 -0.05 -0.04 1.69 1.60 2kv7A17 LYS 53 HD3 -0.11 -0.02 -0.14 -0.04 1.68 1.37 2kv7A17 LYS 53 HE2 -0.10 -0.01 -0.03 -0.04 2.99 2.81 2kv7A17 LYS 53 HE3 -0.07 -0.01 -0.04 -0.04 2.99 2.83 2kv7A17 LEU 54 H -0.06 0.42 -0.20 -0.55 8.37 7.97 2kv7A17 LEU 54 HA 0.02 -0.00 0.49 -0.75 4.35 4.10 2kv7A17 LEU 54 HB2 0.05 0.19 0.23 -0.04 1.64 2.07 2kv7A17 LEU 54 HB3 0.09 -0.02 0.43 -0.04 1.64 2.10 2kv7A17 LEU 54 HG 0.10 -0.06 -0.15 -0.04 1.64 1.49 2kv7A17 LEU 54 HD13 0.20 -0.01 0.03 -0.04 0.93 1.11 2kv7A17 LEU 54 HD23 0.16 -0.01 0.01 -0.04 0.89 1.00 2kv7A17 SER 55 H 0.04 0.64 0.17 -0.55 8.46 8.76 2kv7A17 SER 55 HA 0.03 -0.03 0.38 -0.75 4.49 4.12 2kv7A17 SER 55 HB2 0.03 -0.03 0.11 -0.04 3.95 4.03 2kv7A17 SER 55 HB3 0.02 0.12 0.10 -0.04 3.93 4.14 2kv7A17 GLU 56 H 0.01 0.39 -0.49 -0.55 8.60 7.96 2kv7A17 GLU 56 HA 0.04 -0.03 0.42 -0.75 4.29 3.97 2kv7A17 GLU 56 HB2 -0.01 0.19 0.21 -0.04 2.09 2.43 2kv7A17 GLU 56 HB3 -0.06 0.08 0.16 -0.04 1.99 2.13 2kv7A17 GLU 56 HG2 -0.07 -0.02 0.01 -0.04 2.34 2.22 2kv7A17 GLU 56 HG3 0.03 -0.07 0.01 -0.04 2.34 2.27 2kv7A17 TYR 57 H 0.08 0.52 -0.25 -0.55 8.29 8.08 2kv7A17 TYR 57 HA -0.16 -0.04 0.51 -0.75 4.56 4.12 2kv7A17 TYR 57 HB2 -0.18 0.16 0.21 -0.04 3.06 3.22 2kv7A17 TYR 57 HB3 -0.08 0.09 0.35 -0.04 2.98 3.30 2kv7A17 TYR 57 HD2 -0.08 -0.02 0.05 -0.04 7.15 7.06 2kv7A17 TYR 57 HE2 0.04 -0.01 0.02 -0.04 6.85 6.86 2kv7A17 ASN 58 H 0.01 0.68 0.07 -0.55 8.53 8.74 2kv7A17 ASN 58 HA -0.26 -0.00 0.38 -0.75 4.76 4.12 2kv7A17 ASN 58 HB2 -0.01 0.11 0.17 -0.04 2.88 3.11 2kv7A17 ASN 58 HB3 -0.04 -0.02 0.01 -0.04 2.79 2.70 2kv7A17 ASN 58 HD21 0.04 0.19 0.04 -0.04 7.03 7.26 2kv7A17 ASN 58 HD22 0.05 -0.03 -0.01 -0.04 7.74 7.72 2kv7A17 LEU 59 H 0.00 0.47 -0.23 -0.55 8.37 8.06 2kv7A17 LEU 59 HA -0.02 -0.01 0.43 -0.75 4.35 4.01 2kv7A17 LEU 59 HB2 0.02 0.08 0.15 -0.04 1.64 1.85 2kv7A17 LEU 59 HB3 0.05 0.12 0.09 -0.04 1.64 1.86 2kv7A17 LEU 59 HG 0.01 0.01 0.03 -0.04 1.64 1.65 2kv7A17 LEU 59 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 2kv7A17 LEU 59 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.89 2kv7A17 TYR 60 H 0.13 0.37 -0.38 -0.55 8.29 7.86 2kv7A17 TYR 60 HA -0.07 -0.10 0.42 -0.75 4.56 4.05 2kv7A17 TYR 60 HB2 0.03 0.21 0.52 -0.04 3.06 3.79 2kv7A17 TYR 60 HB3 -0.03 -0.01 0.22 -0.04 2.98 3.12 2kv7A17 TYR 60 HD2 0.04 0.02 0.05 -0.04 7.15 7.22 2kv7A17 TYR 60 HE2 -0.02 -0.04 -0.31 -0.04 6.85 6.44 2kv7A17 ARG 61 H -0.08 0.59 -0.07 -0.55 8.46 8.35 2kv7A17 ARG 61 HA -0.07 -0.04 0.35 -0.75 4.34 3.83 2kv7A17 ARG 61 HB2 -0.16 0.27 0.18 -0.04 1.90 2.16 2kv7A17 ARG 61 HB3 -0.06 -0.04 -0.01 -0.04 1.80 1.65 2kv7A17 ARG 61 HG2 -0.03 -0.04 0.05 -0.04 1.67 1.61 2kv7A17 ARG 61 HG3 -0.15 -0.02 0.07 -0.04 1.67 1.53 2kv7A17 ARG 61 HD2 -0.31 -0.03 -0.00 -0.04 3.22 2.84 2kv7A17 ARG 61 HD3 -0.47 0.07 0.02 -0.04 3.22 2.80 2kv7A17 ASN 62 H -0.06 0.33 -0.36 -0.55 8.53 7.89 2kv7A17 ASN 62 HA -0.02 0.03 0.52 -0.75 4.76 4.54 2kv7A17 ASN 62 HB2 -0.04 0.14 0.24 -0.04 2.88 3.18 2kv7A17 ASN 62 HB3 -0.02 -0.05 0.04 -0.04 2.79 2.72 2kv7A17 ASN 62 HD21 -0.04 0.22 0.13 -0.04 7.03 7.30 2kv7A17 ASN 62 HD22 -0.03 -0.05 0.01 -0.04 7.74 7.63 2kv7A17 ALA 63 H -0.09 0.70 0.15 -0.55 8.40 8.62 2kv7A17 ALA 63 HA -0.08 -0.01 0.41 -0.75 4.34 3.90 2kv7A17 ALA 63 HB3 -0.14 0.02 0.14 -0.04 1.41 1.38 2kv7A17 GLN 64 H -0.42 0.58 0.08 -0.55 8.47 8.17 2kv7A17 GLN 64 HA -0.46 -0.07 0.37 -0.75 4.36 3.45 2kv7A17 GLN 64 HB2 -0.74 0.26 0.08 -0.04 2.15 1.71 2kv7A17 GLN 64 HB3 -1.79 -0.06 -0.02 -0.04 2.02 0.11 2kv7A17 GLN 64 HG2 -0.90 -0.03 0.07 -0.04 2.40 1.50 2kv7A17 GLN 64 HG3 -0.81 0.08 0.07 -0.04 2.39 1.68 2kv7A17 GLN 64 HE21 -1.17 0.00 -0.08 -0.04 6.97 5.69 2kv7A17 GLN 64 HE22 -0.30 -0.13 -0.18 -0.04 7.69 7.04 2kv7A17 SER 65 H -0.22 0.36 -0.64 -0.55 8.46 7.41 2kv7A17 SER 65 HA 0.49 -0.04 0.48 -0.75 4.49 4.67 2kv7A17 SER 65 HB2 0.16 0.16 0.22 -0.04 3.95 4.44 2kv7A17 SER 65 HB3 0.04 0.18 0.23 -0.04 3.93 4.34 2kv7A17 ASN 66 H -0.03 0.60 0.00 -0.55 8.53 8.56 2kv7A17 ASN 66 HA 0.05 0.07 0.67 -0.75 4.76 4.80 2kv7A17 ASN 66 HB2 -0.00 0.10 0.13 -0.04 2.88 3.07 2kv7A17 ASN 66 HB3 -0.01 0.00 0.11 -0.04 2.79 2.85 2kv7A17 ASN 66 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.95 2kv7A17 ASN 66 HD22 0.01 -0.02 0.00 -0.04 7.74 7.69 2kv7A17 THR 67 H -0.03 0.69 0.05 -0.55 8.28 8.44 2kv7A17 THR 67 HA 0.05 0.09 0.56 -0.75 4.39 4.34 2kv7A17 THR 67 HB 0.03 -0.05 0.01 -0.04 4.32 4.26 2kv7A17 THR 67 HG23 -0.05 0.03 -0.08 -0.04 1.22 1.09 2kv7A17 ALA 68 H 0.08 0.60 -0.01 -0.55 8.40 8.52 2kv7A17 ALA 68 HA 0.15 -0.08 0.39 -0.75 4.34 4.05 2kv7A17 ALA 68 HB3 0.34 0.07 0.12 -0.04 1.41 1.90 2kv7A17 LYS 69 H 0.17 0.23 -0.80 -0.55 8.42 7.46 2kv7A17 LYS 69 HA 0.16 0.03 0.30 -0.75 4.32 4.06 2kv7A17 LYS 69 HB2 0.09 0.26 0.02 -0.04 1.87 2.20 2kv7A17 LYS 69 HB3 0.07 -0.03 -0.03 -0.04 1.79 1.76 2kv7A17 LYS 69 HG2 0.10 -0.07 0.06 -0.04 1.46 1.51 2kv7A17 LYS 69 HG3 0.12 0.36 0.16 -0.04 1.46 2.06 2kv7A17 LYS 69 HD2 0.06 0.01 0.08 -0.04 1.69 1.80 2kv7A17 LYS 69 HD3 0.05 -0.04 0.03 -0.04 1.68 1.68 2kv7A17 LYS 69 HE2 0.04 -0.04 0.02 -0.04 2.99 2.97 2kv7A17 LYS 69 HE3 0.05 -0.04 0.03 -0.04 2.99 2.99 2kv7A17 ALA 70 H 0.14 0.43 -0.38 -0.55 8.40 8.04 2kv7A17 ALA 70 HA 0.04 0.06 0.39 -0.75 4.34 4.07 2kv7A17 ALA 70 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 2kv7A17 PHE 71 H 0.35 0.28 -0.18 -0.55 8.34 8.23 2kv7A17 PHE 71 HA 0.03 -0.00 0.44 -0.75 4.62 4.33 2kv7A17 PHE 71 HB2 0.05 0.15 0.24 -0.04 3.15 3.56 2kv7A17 PHE 71 HB3 0.05 -0.13 0.05 -0.04 3.06 2.99 2kv7A17 PHE 71 HD2 0.01 0.01 0.04 -0.04 7.28 7.29 2kv7A17 PHE 71 HE2 -0.01 0.03 0.00 -0.04 7.38 7.36 2kv7A17 PHE 71 HZ -0.01 0.05 -0.01 -0.04 7.32 7.31 2kv7A17 LYS 72 H 0.30 0.64 -0.11 -0.55 8.42 8.69 2kv7A17 LYS 72 HA 0.20 -0.05 0.43 -0.75 4.32 4.15 2kv7A17 LYS 72 HB2 0.11 0.00 0.16 -0.04 1.87 2.11 2kv7A17 LYS 72 HB3 0.39 -0.10 0.09 -0.04 1.79 2.13 2kv7A17 LYS 72 HG2 0.28 -0.02 -0.05 -0.04 1.46 1.63 2kv7A17 LYS 72 HG3 0.17 0.26 0.03 -0.04 1.46 1.88 2kv7A17 LYS 72 HD2 0.07 0.05 0.16 -0.04 1.69 1.93 2kv7A17 LYS 72 HD3 0.03 -0.05 0.10 -0.04 1.68 1.71 2kv7A17 LYS 72 HE2 0.10 -0.03 -0.03 -0.04 2.99 2.99 2kv7A17 LYS 72 HE3 0.07 0.01 0.06 -0.04 2.99 3.10 2kv7A17 ASP 73 H 0.08 0.47 -0.14 -0.55 8.40 8.26 2kv7A17 ASP 73 HA 0.05 0.03 0.44 -0.75 4.63 4.40 2kv7A17 ASP 73 HB2 0.06 0.36 -0.48 -0.04 2.71 2.61 2kv7A17 ASP 73 HB3 0.02 -0.01 0.04 -0.04 2.70 2.71 2kv7A17 ILE 74 H -0.01 0.76 0.21 -0.55 8.25 8.65 2kv7A17 ILE 74 HA -0.05 0.05 0.40 -0.75 4.18 3.84 2kv7A17 ILE 74 HB -0.15 0.01 0.20 -0.04 1.89 1.90 2kv7A17 ILE 74 HG12 -0.09 -0.03 0.07 -0.04 1.49 1.40 2kv7A17 ILE 74 HG13 -0.06 0.06 0.19 -0.04 1.21 1.36 2kv7A17 ILE 74 HG23 -0.13 -0.01 -0.05 -0.04 0.93 0.71 2kv7A17 ILE 74 HD13 -0.20 -0.05 -0.11 -0.04 0.88 0.47 2kv7A17 ASP 75 H -0.00 0.24 -0.18 -0.55 8.40 7.91 2kv7A17 ASP 75 HA -0.04 0.07 0.38 -0.75 4.63 4.29 2kv7A17 ASP 75 HB2 0.06 0.16 0.15 -0.04 2.71 3.04 2kv7A17 ASP 75 HB3 0.07 0.02 -0.07 -0.04 2.70 2.69 2kv7A17 ALA 76 H 0.04 0.35 -0.31 -0.55 8.40 7.93 2kv7A17 ALA 76 HA 0.11 -0.01 0.36 -0.75 4.34 4.05 2kv7A17 ALA 76 HB3 0.05 0.05 0.12 -0.04 1.41 1.59 2kv7A17 ALA 77 H -0.01 0.49 -0.42 -0.55 8.40 7.91 2kv7A17 ALA 77 HA -0.02 0.07 0.69 -0.75 4.34 4.33 2kv7A17 ALA 77 HB3 -0.06 0.06 0.07 -0.04 1.41 1.45 2kv7A17 ILE 78 H -0.04 0.39 -0.10 -0.55 8.25 7.94 2kv7A17 ILE 78 HA -0.06 0.06 -0.00 -0.75 4.18 3.43 2kv7A17 ILE 78 HB -0.07 0.03 0.12 -0.04 1.89 1.93 2kv7A17 ILE 78 HG12 -0.07 0.02 -0.11 -0.04 1.49 1.29 2kv7A17 ILE 78 HG13 -0.07 0.21 -0.03 -0.04 1.21 1.28 2kv7A17 ILE 78 HG23 -0.05 0.04 0.02 -0.04 0.93 0.90 2kv7A17 ILE 78 HD13 -0.07 -0.03 -0.12 -0.04 0.88 0.61 2kv7A17 ILE 79 H -0.02 0.11 -0.61 -0.55 8.25 7.18 2kv7A17 ILE 79 HA -0.07 0.24 0.87 -0.75 4.18 4.47 2kv7A17 ILE 79 HB 0.05 0.04 0.10 -0.04 1.89 2.04 2kv7A17 ILE 79 HG12 -0.48 0.04 -0.06 -0.04 1.49 0.95 2kv7A17 ILE 79 HG13 -0.18 0.01 -0.26 -0.04 1.21 0.75 2kv7A17 ILE 79 HG23 -0.13 0.00 -0.02 -0.04 0.93 0.74 2kv7A17 ILE 79 HD13 -0.42 -0.02 -0.01 -0.04 0.88 0.38 2kv7A17 GLN 80 H 0.04 0.17 0.09 -0.55 8.47 8.22 2kv7A17 GLN 80 HA 0.07 0.14 0.61 -0.75 4.36 4.43 2kv7A17 GLN 80 HB2 0.04 0.07 0.25 -0.04 2.15 2.47 2kv7A17 GLN 80 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 2kv7A17 GLN 80 HG2 0.09 0.02 0.05 -0.04 2.40 2.51 2kv7A17 GLN 80 HG3 0.12 -0.07 0.04 -0.04 2.39 2.45 2kv7A17 GLN 80 HE21 0.04 0.01 0.03 -0.04 6.97 7.01 2kv7A17 GLN 80 HE22 0.04 -0.02 0.02 -0.04 7.69 7.69 2kv7A17 ASN 81 H -0.00 0.15 0.02 -0.55 8.53 8.15 2kv7A17 ASN 81 HA 0.01 0.20 0.83 -0.75 4.76 5.05 2kv7A17 ASN 81 HB2 -0.08 0.03 0.23 -0.04 2.88 3.02 2kv7A17 ASN 81 HB3 -0.20 -0.08 0.11 -0.04 2.79 2.57 2kv7A17 ASN 81 HD21 -0.01 -0.10 -0.17 -0.04 7.03 6.71 2kv7A17 ASN 81 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.64 2kv7A17 PHE 82 H 0.05 -0.07 -0.53 -0.55 8.34 7.24 2kv7A17 PHE 82 HA -0.05 0.30 0.23 -0.75 4.62 4.34 2kv7A17 PHE 82 HB2 -0.04 -0.03 0.03 -0.04 3.15 3.07 2kv7A17 PHE 82 HB3 -0.02 -0.04 -0.51 -0.04 3.06 2.45 2kv7A17 PHE 82 HD2 -0.03 -0.10 -0.15 -0.04 7.28 6.96 2kv7A17 PHE 82 HE2 -0.02 -0.06 -0.04 -0.04 7.38 7.21 2kv7A17 PHE 82 HZ -0.02 -0.07 -0.03 -0.04 7.32 7.16 2kv7A17 ARG 83 H -0.49 0.18 -1.28 -0.55 8.46 6.31 2kv7A17 ARG 83 HA -0.41 0.01 0.07 -0.75 4.34 3.26 2kv7A17 ARG 83 HB2 -0.11 0.07 -0.55 -0.04 1.90 1.27 2kv7A17 ARG 83 HB3 -0.13 -0.01 -0.04 -0.04 1.80 1.58 2kv7A17 ARG 83 HG2 -0.16 0.15 -0.60 -0.04 1.67 1.02 2kv7A17 ARG 83 HG3 -0.10 -0.02 -0.37 -0.04 1.67 1.14 2kv7A17 ARG 83 HD2 -0.18 0.05 -0.04 -0.04 3.22 3.00 2kv7A17 ARG 83 HD3 -0.11 -0.04 -0.05 -0.04 3.22 2.99