============================================================================= 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 12.815 -6.455 -26.955 -99.200 -91.000 TRP 8 1.040 25.120 1.383 -16.994 -99.200 -91.000 TRP6 8 1.020 26.682 0.104 -18.284 -99.200 -91.000 TYR 11 0.840 14.890 -0.603 -7.114 -99.200 -91.000 PHE 19 1.000 9.373 -1.929 -5.486 -99.200 -91.000 TYR 50 0.840 -10.536 0.601 -1.295 -99.200 -91.000 TYR 57 0.840 -1.194 -0.882 -2.203 -99.200 -91.000 TYR 60 0.840 1.302 -3.850 -7.724 -99.200 -91.000 PHE 71 1.000 12.475 -6.473 -14.215 -99.200 -91.000 PHE 82 1.000 26.337 -13.659 -23.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kv7A2 GLY 1 HA2 0.01 0.05 0.20 -0.51 4.01 3.77 2kv7A2 GLY 1 HA3 0.03 -0.02 0.13 -0.51 4.01 3.65 2kv7A2 SER 2 H 0.14 0.17 -0.08 -0.55 8.46 8.15 2kv7A2 SER 2 HA 0.03 0.10 0.43 -0.75 4.49 4.29 2kv7A2 SER 2 HB2 -0.01 0.22 -0.06 -0.04 3.95 4.06 2kv7A2 SER 2 HB3 0.02 -0.07 -0.09 -0.04 3.93 3.76 2kv7A2 HIS 3 H 0.15 0.21 -0.01 -0.55 8.41 8.21 2kv7A2 HIS 3 HA 0.00 0.05 0.61 -0.75 4.63 4.54 2kv7A2 HIS 3 HB2 0.00 0.02 0.16 -0.04 3.26 3.40 2kv7A2 HIS 3 HB3 0.01 0.01 0.02 -0.04 3.20 3.20 2kv7A2 HIS 3 HD2 -0.00 -0.12 -0.26 -0.04 6.97 6.53 2kv7A2 HIS 3 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 2kv7A2 MET 4 H 0.00 0.18 0.14 -0.55 8.47 8.24 2kv7A2 MET 4 HA 0.01 -0.04 0.32 -0.75 4.52 4.06 2kv7A2 MET 4 HB2 0.06 0.24 -0.11 -0.04 2.15 2.30 2kv7A2 MET 4 HB3 0.02 -0.05 0.14 -0.04 2.03 2.10 2kv7A2 MET 4 HG2 -0.01 -0.07 -0.11 -0.04 2.63 2.39 2kv7A2 MET 4 HG3 0.01 0.03 -0.07 -0.04 2.56 2.49 2kv7A2 MET 4 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.06 2kv7A2 ALA 5 H 0.01 0.13 -0.23 -0.55 8.40 7.76 2kv7A2 ALA 5 HA 0.03 -0.03 0.47 -0.75 4.34 4.05 2kv7A2 ALA 5 HB3 0.05 0.04 -0.17 -0.04 1.41 1.29 2kv7A2 THR 6 H -0.02 0.01 0.06 -0.55 8.28 7.78 2kv7A2 THR 6 HA -0.10 0.12 0.41 -0.75 4.39 4.08 2kv7A2 THR 6 HB -0.01 0.16 0.05 -0.04 4.32 4.47 2kv7A2 THR 6 HG23 0.00 -0.02 0.03 -0.04 1.22 1.20 2kv7A2 PRO 7 HA -0.51 0.11 0.40 -0.51 4.44 3.93 2kv7A2 PRO 7 HB2 -3.29 0.02 0.01 -0.04 2.28 -1.02 2kv7A2 PRO 7 HB3 -1.00 0.11 0.09 -0.04 2.02 1.19 2kv7A2 PRO 7 HG2 -0.94 0.02 0.01 -0.04 2.03 1.08 2kv7A2 PRO 7 HG3 -0.59 0.09 0.06 -0.04 2.03 1.55 2kv7A2 PRO 7 HD2 -0.18 0.04 0.19 -0.04 3.68 3.69 2kv7A2 PRO 7 HD3 -0.26 0.21 0.21 -0.04 3.65 3.77 2kv7A2 TRP 8 H -0.34 0.17 0.07 -0.55 7.97 7.32 2kv7A2 TRP 8 HA 0.03 0.03 0.28 -0.75 4.62 4.21 2kv7A2 TRP 8 HB2 0.02 0.02 0.21 -0.04 3.23 3.44 2kv7A2 TRP 8 HB3 0.02 0.01 0.09 -0.04 3.23 3.32 2kv7A2 TRP 8 HD1 0.02 0.03 -0.20 -0.04 7.22 7.03 2kv7A2 TRP 8 HE1 0.02 -0.01 -0.09 -0.04 10.20 10.08 2kv7A2 TRP 8 HE3 0.02 0.01 -0.00 -0.04 7.59 7.57 2kv7A2 TRP 8 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.41 2kv7A2 TRP 8 HZ3 0.02 0.04 -0.01 -0.04 7.13 7.14 2kv7A2 TRP 8 HH2 0.02 0.04 -0.00 -0.04 7.19 7.20 2kv7A2 SER 9 H 0.01 0.05 -0.63 -0.55 8.46 7.34 2kv7A2 SER 9 HA 0.14 0.21 0.89 -0.75 4.49 4.97 2kv7A2 SER 9 HB2 0.00 0.31 -0.24 -0.04 3.95 3.98 2kv7A2 SER 9 HB3 0.04 -0.29 0.05 -0.04 3.93 3.69 2kv7A2 GLY 10 H 0.00 0.32 0.07 -0.55 8.43 8.28 2kv7A2 GLY 10 HA2 -0.04 0.07 0.43 -0.51 4.01 3.97 2kv7A2 GLY 10 HA3 -0.01 0.19 0.49 -0.51 4.01 4.17 2kv7A2 TYR 11 H 0.13 0.82 0.33 -0.55 8.29 9.02 2kv7A2 TYR 11 HA -0.04 -0.04 0.58 -0.75 4.56 4.31 2kv7A2 TYR 11 HB2 -0.01 0.13 0.16 -0.04 3.06 3.30 2kv7A2 TYR 11 HB3 -0.04 0.06 -0.02 -0.04 2.98 2.95 2kv7A2 TYR 11 HD2 -0.07 0.01 0.01 -0.04 7.15 7.06 2kv7A2 TYR 11 HE2 -0.31 0.03 -0.08 -0.04 6.85 6.45 2kv7A2 LEU 12 H 0.10 0.14 -0.46 -0.55 8.37 7.60 2kv7A2 LEU 12 HA 0.07 0.13 0.33 -0.75 4.35 4.13 2kv7A2 LEU 12 HB2 0.08 -0.20 0.02 -0.04 1.64 1.49 2kv7A2 LEU 12 HB3 0.07 0.06 -0.05 -0.04 1.64 1.67 2kv7A2 LEU 12 HG 0.07 0.03 0.07 -0.04 1.64 1.77 2kv7A2 LEU 12 HD13 0.11 0.01 0.07 -0.04 0.93 1.08 2kv7A2 LEU 12 HD23 0.13 0.07 0.07 -0.04 0.89 1.12 2kv7A2 ASP 13 H 0.03 -0.12 -0.67 -0.55 8.40 7.08 2kv7A2 ASP 13 HA 0.02 0.15 0.41 -0.75 4.63 4.45 2kv7A2 ASP 13 HB2 0.03 0.18 -0.47 -0.04 2.71 2.40 2kv7A2 ASP 13 HB3 0.01 -0.09 -0.12 -0.04 2.70 2.46 2kv7A2 ASP 14 H -0.02 -0.02 -0.01 -0.55 8.40 7.80 2kv7A2 ASP 14 HA -0.08 0.12 0.39 -0.75 4.63 4.31 2kv7A2 ASP 14 HB2 -0.08 -0.07 0.33 -0.04 2.71 2.85 2kv7A2 ASP 14 HB3 -0.21 0.06 0.20 -0.04 2.70 2.71 2kv7A2 VAL 15 H -0.24 0.77 0.25 -0.55 8.24 8.47 2kv7A2 VAL 15 HA -0.30 0.04 0.40 -0.75 4.13 3.52 2kv7A2 VAL 15 HB -0.57 -0.02 0.04 -0.04 2.12 1.53 2kv7A2 VAL 15 HG13 -0.31 0.00 -0.04 -0.04 0.97 0.58 2kv7A2 VAL 15 HG23 -0.52 -0.04 -0.06 -0.04 0.95 0.29 2kv7A2 SER 16 H -0.02 0.12 -0.55 -0.55 8.46 7.47 2kv7A2 SER 16 HA 0.12 -0.05 0.38 -0.75 4.49 4.19 2kv7A2 SER 16 HB2 0.08 0.15 0.01 -0.04 3.95 4.15 2kv7A2 SER 16 HB3 0.03 0.07 -0.09 -0.04 3.93 3.91 2kv7A2 ALA 17 H -0.01 0.66 -0.25 -0.55 8.40 8.25 2kv7A2 ALA 17 HA 0.03 -0.02 0.51 -0.75 4.34 4.10 2kv7A2 ALA 17 HB3 -0.02 0.08 0.14 -0.04 1.41 1.57 2kv7A2 LYS 18 H -0.05 0.30 -0.03 -0.55 8.42 8.09 2kv7A2 LYS 18 HA -0.01 0.12 0.60 -0.75 4.32 4.29 2kv7A2 LYS 18 HB2 -0.17 -0.01 0.13 -0.04 1.87 1.78 2kv7A2 LYS 18 HB3 -0.14 0.00 0.06 -0.04 1.79 1.67 2kv7A2 LYS 18 HG2 -0.11 0.00 0.01 -0.04 1.46 1.32 2kv7A2 LYS 18 HG3 -0.20 0.01 -0.00 -0.04 1.46 1.23 2kv7A2 LYS 18 HD2 -0.04 0.00 0.01 -0.04 1.69 1.62 2kv7A2 LYS 18 HD3 -0.02 0.03 -0.12 -0.04 1.68 1.52 2kv7A2 LYS 18 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2kv7A2 LYS 18 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.87 2kv7A2 PHE 19 H 0.12 0.88 0.08 -0.55 8.34 8.87 2kv7A2 PHE 19 HA -0.02 0.09 0.64 -0.75 4.62 4.58 2kv7A2 PHE 19 HB2 -0.06 0.02 0.11 -0.04 3.15 3.17 2kv7A2 PHE 19 HB3 0.08 -0.10 0.01 -0.04 3.06 3.00 2kv7A2 PHE 19 HD2 0.01 -0.04 -0.10 -0.04 7.28 7.11 2kv7A2 PHE 19 HE2 0.07 0.03 -0.03 -0.04 7.38 7.41 2kv7A2 PHE 19 HZ 0.05 0.03 -0.09 -0.04 7.32 7.27 2kv7A2 ASP 20 H 0.23 0.15 0.14 -0.55 8.40 8.38 2kv7A2 ASP 20 HA 0.19 0.05 0.46 -0.75 4.63 4.57 2kv7A2 ASP 20 HB2 0.11 -0.09 0.35 -0.04 2.71 3.03 2kv7A2 ASP 20 HB3 0.08 -0.02 0.20 -0.04 2.70 2.92 2kv7A2 THR 21 H 0.08 0.57 0.22 -0.55 8.28 8.60 2kv7A2 THR 21 HA 0.05 -0.01 0.36 -0.75 4.39 4.03 2kv7A2 THR 21 HB 0.04 0.22 0.28 -0.04 4.32 4.81 2kv7A2 THR 21 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 2kv7A2 GLY 22 H 0.09 0.14 -0.73 -0.55 8.43 7.38 2kv7A2 GLY 22 HA2 0.11 -0.01 0.40 -0.51 4.01 4.00 2kv7A2 GLY 22 HA3 0.15 0.27 0.27 -0.51 4.01 4.18 2kv7A2 VAL 23 H 0.21 0.43 -0.14 -0.55 8.24 8.19 2kv7A2 VAL 23 HA 0.49 -0.03 0.43 -0.75 4.13 4.26 2kv7A2 VAL 23 HB 0.26 0.20 0.25 -0.04 2.12 2.79 2kv7A2 VAL 23 HG13 0.40 -0.04 -0.05 -0.04 0.97 1.24 2kv7A2 VAL 23 HG23 -0.00 -0.04 0.13 -0.04 0.95 1.00 2kv7A2 ASP 24 H 0.14 0.75 -0.12 -0.55 8.40 8.63 2kv7A2 ASP 24 HA 0.03 -0.04 0.38 -0.75 4.63 4.25 2kv7A2 ASP 24 HB2 0.07 -0.00 0.09 -0.04 2.71 2.84 2kv7A2 ASP 24 HB3 0.05 0.05 0.08 -0.04 2.70 2.84 2kv7A2 ASN 25 H 0.02 0.59 -0.37 -0.55 8.53 8.21 2kv7A2 ASN 25 HA -0.06 -0.06 0.45 -0.75 4.76 4.34 2kv7A2 ASN 25 HB2 -0.01 0.35 0.37 -0.04 2.88 3.56 2kv7A2 ASN 25 HB3 -0.06 -0.12 0.05 -0.04 2.79 2.62 2kv7A2 ASN 25 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.95 2kv7A2 ASN 25 HD22 -0.01 -0.07 0.01 -0.04 7.74 7.64 2kv7A2 LEU 26 H -0.14 0.59 -0.06 -0.55 8.37 8.22 2kv7A2 LEU 26 HA -0.31 -0.04 0.46 -0.75 4.35 3.71 2kv7A2 LEU 26 HB2 -0.40 0.14 0.24 -0.04 1.64 1.57 2kv7A2 LEU 26 HB3 -0.43 -0.01 0.06 -0.04 1.64 1.22 2kv7A2 LEU 26 HG -0.48 -0.03 0.06 -0.04 1.64 1.15 2kv7A2 LEU 26 HD13 -1.23 -0.02 -0.10 -0.04 0.93 -0.46 2kv7A2 LEU 26 HD23 -0.27 -0.00 0.14 -0.04 0.89 0.72 2kv7A2 GLN 27 H -0.33 0.53 -0.31 -0.55 8.47 7.81 2kv7A2 GLN 27 HA -0.84 0.01 0.49 -0.75 4.36 3.27 2kv7A2 GLN 27 HB2 -0.21 0.14 0.14 -0.04 2.15 2.17 2kv7A2 GLN 27 HB3 -0.13 0.05 0.09 -0.04 2.02 1.99 2kv7A2 GLN 27 HG2 -0.09 -0.04 0.03 -0.04 2.40 2.27 2kv7A2 GLN 27 HG3 -0.15 -0.02 0.04 -0.04 2.39 2.21 2kv7A2 GLN 27 HE21 0.07 -0.03 -0.01 -0.04 6.97 6.95 2kv7A2 GLN 27 HE22 0.00 0.05 0.01 -0.04 7.69 7.71 2kv7A2 THR 28 H -0.18 0.57 -0.05 -0.55 8.28 8.07 2kv7A2 THR 28 HA -0.09 0.05 0.63 -0.75 4.39 4.22 2kv7A2 THR 28 HB -0.07 0.09 0.13 -0.04 4.32 4.43 2kv7A2 THR 28 HG23 -0.07 0.03 0.00 -0.04 1.22 1.14 2kv7A2 GLN 29 H -0.20 0.60 -0.13 -0.55 8.47 8.19 2kv7A2 GLN 29 HA -0.11 0.00 0.44 -0.75 4.36 3.94 2kv7A2 GLN 29 HB2 -0.20 0.27 0.28 -0.04 2.15 2.46 2kv7A2 GLN 29 HB3 -0.20 -0.02 0.04 -0.04 2.02 1.80 2kv7A2 GLN 29 HG2 -0.10 0.02 0.03 -0.04 2.40 2.31 2kv7A2 GLN 29 HG3 -0.12 -0.01 -0.01 -0.04 2.39 2.21 2kv7A2 GLN 29 HE21 -0.05 -0.03 0.00 -0.04 6.97 6.85 2kv7A2 GLN 29 HE22 -0.06 0.02 0.01 -0.04 7.69 7.62 2kv7A2 VAL 30 H -0.32 0.47 -0.16 -0.55 8.24 7.68 2kv7A2 VAL 30 HA -0.47 -0.01 0.41 -0.75 4.13 3.30 2kv7A2 VAL 30 HB -1.35 -0.03 -0.01 -0.04 2.12 0.69 2kv7A2 VAL 30 HG13 -0.82 0.00 0.02 -0.04 0.97 0.14 2kv7A2 VAL 30 HG23 -0.38 0.10 0.08 -0.04 0.95 0.71 2kv7A2 THR 31 H -0.14 0.22 -0.68 -0.55 8.28 7.13 2kv7A2 THR 31 HA 0.08 0.01 0.39 -0.75 4.39 4.12 2kv7A2 THR 31 HB -0.03 0.20 0.21 -0.04 4.32 4.65 2kv7A2 THR 31 HG23 0.01 -0.02 0.04 -0.04 1.22 1.20 2kv7A2 GLU 32 H -0.05 0.51 -0.13 -0.55 8.60 8.39 2kv7A2 GLU 32 HA 0.01 -0.00 0.42 -0.75 4.29 3.96 2kv7A2 GLU 32 HB2 -0.04 0.20 0.24 -0.04 2.09 2.45 2kv7A2 GLU 32 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.94 2kv7A2 GLU 32 HG2 -0.04 0.23 0.17 -0.04 2.34 2.65 2kv7A2 GLU 32 HG3 -0.03 -0.03 0.06 -0.04 2.34 2.30 2kv7A2 ALA 33 H -0.03 0.63 -0.08 -0.55 8.40 8.37 2kv7A2 ALA 33 HA 0.06 -0.04 0.32 -0.75 4.34 3.93 2kv7A2 ALA 33 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 2kv7A2 LEU 34 H 0.19 0.41 -0.82 -0.55 8.37 7.60 2kv7A2 LEU 34 HA 0.05 -0.02 0.54 -0.75 4.35 4.17 2kv7A2 LEU 34 HB2 0.32 0.12 0.22 -0.04 1.64 2.26 2kv7A2 LEU 34 HB3 0.09 0.05 0.27 -0.04 1.64 2.01 2kv7A2 LEU 34 HG -0.02 -0.05 0.01 -0.04 1.64 1.54 2kv7A2 LEU 34 HD13 -0.21 -0.02 0.01 -0.04 0.93 0.67 2kv7A2 LEU 34 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 2kv7A2 ASP 35 H 0.05 0.59 0.21 -0.55 8.40 8.70 2kv7A2 ASP 35 HA 0.01 0.01 0.39 -0.75 4.63 4.28 2kv7A2 ASP 35 HB2 0.02 0.01 0.17 -0.04 2.71 2.86 2kv7A2 ASP 35 HB3 0.02 0.05 0.12 -0.04 2.70 2.84 2kv7A2 LYS 36 H 0.04 0.63 -0.41 -0.55 8.42 8.13 2kv7A2 LYS 36 HA 0.01 0.05 0.53 -0.75 4.32 4.15 2kv7A2 LYS 36 HB2 0.03 0.30 -0.03 -0.04 1.87 2.13 2kv7A2 LYS 36 HB3 0.03 -0.03 -0.04 -0.04 1.79 1.71 2kv7A2 LYS 36 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.35 2kv7A2 LYS 36 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 2kv7A2 LYS 36 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.58 2kv7A2 LYS 36 HD3 0.01 0.02 -0.08 -0.04 1.68 1.59 2kv7A2 LYS 36 HE2 0.00 -0.06 -0.35 -0.04 2.99 2.54 2kv7A2 LYS 36 HE3 0.01 -0.02 -0.13 -0.04 2.99 2.82 2kv7A2 LEU 37 H 0.05 0.48 -0.19 -0.55 8.37 8.16 2kv7A2 LEU 37 HA 0.01 -0.16 0.40 -0.75 4.35 3.85 2kv7A2 LEU 37 HB2 0.02 -0.05 0.13 -0.04 1.64 1.70 2kv7A2 LEU 37 HB3 -0.01 0.12 0.45 -0.04 1.64 2.17 2kv7A2 LEU 37 HG -0.05 0.06 -0.20 -0.04 1.64 1.41 2kv7A2 LEU 37 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 2kv7A2 LEU 37 HD23 -0.18 -0.03 0.02 -0.04 0.89 0.66 2kv7A2 ALA 38 H -0.01 0.53 0.02 -0.55 8.40 8.39 2kv7A2 ALA 38 HA -0.02 -0.00 0.30 -0.75 4.34 3.86 2kv7A2 ALA 38 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.38 2kv7A2 ALA 39 H 0.00 0.01 -1.09 -0.55 8.40 6.78 2kv7A2 ALA 39 HA -0.00 -0.08 0.36 -0.75 4.34 3.86 2kv7A2 ALA 39 HB3 0.00 -0.05 0.24 -0.04 1.41 1.56 2kv7A2 LYS 40 H 0.00 0.36 0.06 -0.55 8.42 8.28 2kv7A2 LYS 40 HA -0.00 0.03 0.62 -0.75 4.32 4.21 2kv7A2 LYS 40 HB2 0.00 0.02 0.22 -0.04 1.87 2.08 2kv7A2 LYS 40 HB3 0.00 -0.01 0.03 -0.04 1.79 1.76 2kv7A2 LYS 40 HG2 0.00 -0.13 0.05 -0.04 1.46 1.34 2kv7A2 LYS 40 HG3 0.00 0.02 0.07 -0.04 1.46 1.51 2kv7A2 LYS 40 HD2 0.00 0.10 -0.15 -0.04 1.69 1.59 2kv7A2 LYS 40 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 2kv7A2 LYS 40 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 2kv7A2 LYS 40 HE3 0.00 0.01 -0.00 -0.04 2.99 2.95 2kv7A2 PRO 41 HA -0.01 0.13 0.31 -0.51 4.44 4.36 2kv7A2 PRO 41 HB2 -0.00 -0.05 0.11 -0.04 2.28 2.29 2kv7A2 PRO 41 HB3 -0.00 0.04 0.14 -0.04 2.02 2.15 2kv7A2 PRO 41 HG2 -0.00 0.01 -0.04 -0.04 2.03 1.95 2kv7A2 PRO 41 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 2kv7A2 PRO 41 HD2 -0.00 0.01 0.20 -0.04 3.68 3.84 2kv7A2 PRO 41 HD3 -0.00 0.21 0.22 -0.04 3.65 4.04 2kv7A2 SER 42 H -0.01 0.08 0.10 -0.55 8.46 8.08 2kv7A2 SER 42 HA -0.01 0.04 0.39 -0.75 4.49 4.15 2kv7A2 SER 42 HB2 -0.00 -0.02 0.21 -0.04 3.95 4.09 2kv7A2 SER 42 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 2kv7A2 ASP 43 H -0.00 0.26 0.37 -0.55 8.40 8.47 2kv7A2 ASP 43 HA 0.00 0.20 0.87 -0.75 4.63 4.95 2kv7A2 ASP 43 HB2 0.00 0.16 0.13 -0.04 2.71 2.96 2kv7A2 ASP 43 HB3 0.00 -0.30 0.06 -0.04 2.70 2.43 2kv7A2 PRO 44 HA 0.01 0.15 0.50 -0.51 4.44 4.59 2kv7A2 PRO 44 HB2 0.01 0.05 -0.05 -0.04 2.28 2.24 2kv7A2 PRO 44 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 2kv7A2 PRO 44 HG2 0.00 -0.02 0.14 -0.04 2.03 2.11 2kv7A2 PRO 44 HG3 0.00 0.11 0.10 -0.04 2.03 2.21 2kv7A2 PRO 44 HD2 0.00 0.07 0.26 -0.04 3.68 3.97 2kv7A2 PRO 44 HD3 0.00 0.27 0.23 -0.04 3.65 4.12 2kv7A2 ALA 45 H 0.01 0.17 0.06 -0.55 8.40 8.09 2kv7A2 ALA 45 HA 0.01 0.12 0.44 -0.75 4.34 4.16 2kv7A2 ALA 45 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2kv7A2 LEU 46 H 0.01 0.11 -0.06 -0.55 8.37 7.88 2kv7A2 LEU 46 HA 0.02 0.05 0.32 -0.75 4.35 3.99 2kv7A2 LEU 46 HB2 0.01 -0.07 0.14 -0.04 1.64 1.68 2kv7A2 LEU 46 HB3 0.01 0.12 0.07 -0.04 1.64 1.79 2kv7A2 LEU 46 HG 0.01 0.26 0.11 -0.04 1.64 1.98 2kv7A2 LEU 46 HD13 0.02 -0.02 -0.27 -0.04 0.93 0.62 2kv7A2 LEU 46 HD23 0.01 -0.04 0.02 -0.04 0.89 0.84 2kv7A2 LEU 47 H 0.01 0.21 -0.25 -0.55 8.37 7.79 2kv7A2 LEU 47 HA 0.02 0.04 0.39 -0.75 4.35 4.05 2kv7A2 LEU 47 HB2 0.00 0.18 0.19 -0.04 1.64 1.96 2kv7A2 LEU 47 HB3 0.01 0.03 0.09 -0.04 1.64 1.73 2kv7A2 LEU 47 HG -0.01 -0.06 0.04 -0.04 1.64 1.57 2kv7A2 LEU 47 HD13 -0.03 0.01 0.03 -0.04 0.93 0.89 2kv7A2 LEU 47 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 2kv7A2 ALA 48 H 0.02 0.37 -0.27 -0.55 8.40 7.98 2kv7A2 ALA 48 HA 0.03 -0.05 0.39 -0.75 4.34 3.96 2kv7A2 ALA 48 HB3 0.02 0.01 0.20 -0.04 1.41 1.59 2kv7A2 ALA 49 H 0.04 0.56 -0.50 -0.55 8.40 7.96 2kv7A2 ALA 49 HA 0.01 -0.02 0.46 -0.75 4.34 4.03 2kv7A2 ALA 49 HB3 0.03 0.05 0.15 -0.04 1.41 1.60 2kv7A2 TYR 50 H 0.15 0.60 0.15 -0.55 8.29 8.64 2kv7A2 TYR 50 HA -0.02 -0.04 0.40 -0.75 4.56 4.14 2kv7A2 TYR 50 HB2 -0.01 0.09 0.09 -0.04 3.06 3.19 2kv7A2 TYR 50 HB3 -0.01 0.08 0.14 -0.04 2.98 3.15 2kv7A2 TYR 50 HD2 -0.01 -0.03 -0.45 -0.04 7.15 6.63 2kv7A2 TYR 50 HE2 0.00 0.01 -0.09 -0.04 6.85 6.73 2kv7A2 GLN 51 H 0.16 0.60 -0.32 -0.55 8.47 8.36 2kv7A2 GLN 51 HA 0.17 -0.02 0.49 -0.75 4.36 4.25 2kv7A2 GLN 51 HB2 0.06 0.11 0.17 -0.04 2.15 2.46 2kv7A2 GLN 51 HB3 0.06 -0.06 0.04 -0.04 2.02 2.02 2kv7A2 GLN 51 HG2 0.10 -0.06 0.02 -0.04 2.40 2.42 2kv7A2 GLN 51 HG3 0.10 0.23 0.06 -0.04 2.39 2.74 2kv7A2 GLN 51 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 2kv7A2 GLN 51 HE22 0.04 -0.03 -0.01 -0.04 7.69 7.65 2kv7A2 SER 52 H 0.04 0.78 -0.00 -0.55 8.46 8.73 2kv7A2 SER 52 HA 0.01 -0.06 0.39 -0.75 4.49 4.08 2kv7A2 SER 52 HB2 0.01 0.17 0.26 -0.04 3.95 4.35 2kv7A2 SER 52 HB3 -0.01 0.12 0.27 -0.04 3.93 4.27 2kv7A2 LYS 53 H -0.05 0.58 -0.29 -0.55 8.42 8.10 2kv7A2 LYS 53 HA -0.10 0.03 0.51 -0.75 4.32 4.00 2kv7A2 LYS 53 HB2 -0.17 0.15 0.10 -0.04 1.87 1.91 2kv7A2 LYS 53 HB3 -0.27 -0.01 0.01 -0.04 1.79 1.48 2kv7A2 LYS 53 HG2 -0.19 -0.05 0.02 -0.04 1.46 1.20 2kv7A2 LYS 53 HG3 -0.13 -0.01 0.03 -0.04 1.46 1.31 2kv7A2 LYS 53 HD2 -0.08 0.07 -0.05 -0.04 1.69 1.59 2kv7A2 LYS 53 HD3 -0.12 -0.02 -0.14 -0.04 1.68 1.35 2kv7A2 LYS 53 HE2 -0.10 -0.02 -0.03 -0.04 2.99 2.80 2kv7A2 LYS 53 HE3 -0.08 0.00 -0.04 -0.04 2.99 2.83 2kv7A2 LEU 54 H -0.05 0.38 -0.23 -0.55 8.37 7.93 2kv7A2 LEU 54 HA 0.05 0.00 0.52 -0.75 4.35 4.17 2kv7A2 LEU 54 HB2 0.10 0.22 0.23 -0.04 1.64 2.15 2kv7A2 LEU 54 HB3 0.10 -0.04 0.41 -0.04 1.64 2.07 2kv7A2 LEU 54 HG 0.11 -0.07 -0.11 -0.04 1.64 1.53 2kv7A2 LEU 54 HD13 0.22 -0.00 0.03 -0.04 0.93 1.14 2kv7A2 LEU 54 HD23 0.16 -0.01 0.01 -0.04 0.89 1.01 2kv7A2 SER 55 H 0.04 0.67 0.18 -0.55 8.46 8.81 2kv7A2 SER 55 HA 0.03 -0.03 0.37 -0.75 4.49 4.11 2kv7A2 SER 55 HB2 0.03 0.15 0.11 -0.04 3.95 4.19 2kv7A2 SER 55 HB3 0.02 -0.01 -0.00 -0.04 3.93 3.89 2kv7A2 GLU 56 H 0.01 0.33 -0.63 -0.55 8.60 7.76 2kv7A2 GLU 56 HA 0.05 -0.00 0.48 -0.75 4.29 4.06 2kv7A2 GLU 56 HB2 -0.01 0.17 0.18 -0.04 2.09 2.39 2kv7A2 GLU 56 HB3 -0.06 0.08 0.15 -0.04 1.99 2.12 2kv7A2 GLU 56 HG2 -0.06 -0.02 0.01 -0.04 2.34 2.23 2kv7A2 GLU 56 HG3 0.04 -0.07 0.03 -0.04 2.34 2.30 2kv7A2 TYR 57 H 0.08 0.49 -0.15 -0.55 8.29 8.16 2kv7A2 TYR 57 HA -0.16 -0.02 0.54 -0.75 4.56 4.16 2kv7A2 TYR 57 HB2 -0.17 0.18 0.24 -0.04 3.06 3.26 2kv7A2 TYR 57 HB3 -0.07 0.03 0.36 -0.04 2.98 3.25 2kv7A2 TYR 57 HD2 -0.08 -0.02 0.05 -0.04 7.15 7.06 2kv7A2 TYR 57 HE2 0.04 -0.02 -0.01 -0.04 6.85 6.82 2kv7A2 ASN 58 H 0.02 0.72 0.10 -0.55 8.53 8.82 2kv7A2 ASN 58 HA -0.26 0.00 0.37 -0.75 4.76 4.12 2kv7A2 ASN 58 HB2 -0.01 0.09 0.12 -0.04 2.88 3.04 2kv7A2 ASN 58 HB3 -0.04 -0.01 -0.00 -0.04 2.79 2.70 2kv7A2 ASN 58 HD21 0.04 -0.01 -0.12 -0.04 7.03 6.91 2kv7A2 ASN 58 HD22 0.05 -0.02 -0.02 -0.04 7.74 7.71 2kv7A2 LEU 59 H 0.01 0.39 -0.36 -0.55 8.37 7.86 2kv7A2 LEU 59 HA -0.01 -0.00 0.44 -0.75 4.35 4.02 2kv7A2 LEU 59 HB2 0.02 0.14 0.17 -0.04 1.64 1.93 2kv7A2 LEU 59 HB3 0.06 0.11 0.10 -0.04 1.64 1.87 2kv7A2 LEU 59 HG 0.02 0.01 0.03 -0.04 1.64 1.66 2kv7A2 LEU 59 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2kv7A2 LEU 59 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.89 2kv7A2 TYR 60 H 0.14 0.34 -0.39 -0.55 8.29 7.83 2kv7A2 TYR 60 HA -0.06 -0.10 0.43 -0.75 4.56 4.07 2kv7A2 TYR 60 HB2 0.03 0.18 0.55 -0.04 3.06 3.79 2kv7A2 TYR 60 HB3 -0.03 -0.03 0.19 -0.04 2.98 3.07 2kv7A2 TYR 60 HD2 0.04 0.02 0.06 -0.04 7.15 7.24 2kv7A2 TYR 60 HE2 -0.01 -0.04 -0.28 -0.04 6.85 6.48 2kv7A2 ARG 61 H -0.08 0.58 -0.10 -0.55 8.46 8.31 2kv7A2 ARG 61 HA -0.06 -0.04 0.34 -0.75 4.34 3.82 2kv7A2 ARG 61 HB2 -0.11 0.20 0.13 -0.04 1.90 2.08 2kv7A2 ARG 61 HB3 -0.06 -0.06 0.03 -0.04 1.80 1.68 2kv7A2 ARG 61 HG2 -0.31 -0.01 0.09 -0.04 1.67 1.40 2kv7A2 ARG 61 HG3 -0.39 0.01 0.05 -0.04 1.67 1.30 2kv7A2 ARG 61 HD2 -0.18 -0.01 -0.00 -0.04 3.22 2.99 2kv7A2 ARG 61 HD3 -0.06 -0.01 0.02 -0.04 3.22 3.12 2kv7A2 ASN 62 H -0.06 0.33 -0.36 -0.55 8.53 7.90 2kv7A2 ASN 62 HA -0.02 0.03 0.53 -0.75 4.76 4.54 2kv7A2 ASN 62 HB2 -0.03 0.13 0.23 -0.04 2.88 3.16 2kv7A2 ASN 62 HB3 -0.02 -0.05 0.05 -0.04 2.79 2.73 2kv7A2 ASN 62 HD21 -0.03 0.13 0.15 -0.04 7.03 7.24 2kv7A2 ASN 62 HD22 -0.03 -0.04 0.02 -0.04 7.74 7.64 2kv7A2 ALA 63 H -0.08 0.68 0.15 -0.55 8.40 8.60 2kv7A2 ALA 63 HA -0.07 -0.00 0.41 -0.75 4.34 3.92 2kv7A2 ALA 63 HB3 -0.14 0.03 0.14 -0.04 1.41 1.39 2kv7A2 GLN 64 H -0.39 0.59 0.10 -0.55 8.47 8.21 2kv7A2 GLN 64 HA -0.43 -0.05 0.37 -0.75 4.36 3.50 2kv7A2 GLN 64 HB2 -0.67 0.28 0.09 -0.04 2.15 1.81 2kv7A2 GLN 64 HB3 -1.69 -0.04 -0.03 -0.04 2.02 0.22 2kv7A2 GLN 64 HG2 -0.81 -0.03 0.07 -0.04 2.40 1.58 2kv7A2 GLN 64 HG3 -0.75 0.07 0.09 -0.04 2.39 1.77 2kv7A2 GLN 64 HE21 -0.33 0.05 -0.05 -0.04 6.97 6.60 2kv7A2 GLN 64 HE22 -0.24 -0.12 -0.14 -0.04 7.69 7.15 2kv7A2 SER 65 H -0.19 0.37 -0.61 -0.55 8.46 7.48 2kv7A2 SER 65 HA 0.41 -0.03 0.54 -0.75 4.49 4.65 2kv7A2 SER 65 HB2 0.16 -0.11 0.13 -0.04 3.95 4.09 2kv7A2 SER 65 HB3 0.11 0.22 0.22 -0.04 3.93 4.44 2kv7A2 ASN 66 H -0.03 0.60 -0.01 -0.55 8.53 8.54 2kv7A2 ASN 66 HA 0.04 0.05 0.67 -0.75 4.76 4.77 2kv7A2 ASN 66 HB2 -0.00 0.04 0.11 -0.04 2.88 2.99 2kv7A2 ASN 66 HB3 -0.02 0.04 0.17 -0.04 2.79 2.94 2kv7A2 ASN 66 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.95 2kv7A2 ASN 66 HD22 -0.00 -0.03 -0.00 -0.04 7.74 7.66 2kv7A2 THR 67 H -0.02 0.58 -0.02 -0.55 8.28 8.27 2kv7A2 THR 67 HA 0.05 0.12 0.69 -0.75 4.39 4.48 2kv7A2 THR 67 HB 0.11 -0.05 -0.02 -0.04 4.32 4.32 2kv7A2 THR 67 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.14 2kv7A2 ALA 68 H 0.08 0.56 0.04 -0.55 8.40 8.53 2kv7A2 ALA 68 HA 0.07 -0.05 0.41 -0.75 4.34 4.02 2kv7A2 ALA 68 HB3 0.32 0.05 0.15 -0.04 1.41 1.89 2kv7A2 LYS 69 H 0.15 0.29 -0.41 -0.55 8.42 7.90 2kv7A2 LYS 69 HA 0.13 0.02 0.34 -0.75 4.32 4.05 2kv7A2 LYS 69 HB2 0.08 0.10 0.03 -0.04 1.87 2.04 2kv7A2 LYS 69 HB3 0.07 -0.00 -0.03 -0.04 1.79 1.78 2kv7A2 LYS 69 HG2 0.10 -0.06 0.06 -0.04 1.46 1.52 2kv7A2 LYS 69 HG3 0.15 0.08 0.11 -0.04 1.46 1.75 2kv7A2 LYS 69 HD2 0.07 -0.03 0.05 -0.04 1.69 1.74 2kv7A2 LYS 69 HD3 0.07 0.09 0.10 -0.04 1.68 1.89 2kv7A2 LYS 69 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 2kv7A2 LYS 69 HE3 0.05 -0.04 0.01 -0.04 2.99 2.97 2kv7A2 ALA 70 H 0.07 0.26 -0.31 -0.55 8.40 7.88 2kv7A2 ALA 70 HA 0.01 0.04 0.48 -0.75 4.34 4.12 2kv7A2 ALA 70 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 2kv7A2 PHE 71 H 0.17 0.56 -0.17 -0.55 8.34 8.34 2kv7A2 PHE 71 HA -0.04 0.04 0.40 -0.75 4.62 4.26 2kv7A2 PHE 71 HB2 -0.05 0.24 0.18 -0.04 3.15 3.48 2kv7A2 PHE 71 HB3 -0.10 -0.09 0.14 -0.04 3.06 2.97 2kv7A2 PHE 71 HD2 -0.06 -0.02 -0.09 -0.04 7.28 7.07 2kv7A2 PHE 71 HE2 -0.04 0.04 -0.00 -0.04 7.38 7.33 2kv7A2 PHE 71 HZ -0.03 0.05 0.00 -0.04 7.32 7.31 2kv7A2 LYS 72 H 0.11 0.63 0.03 -0.55 8.42 8.63 2kv7A2 LYS 72 HA 0.07 -0.07 0.38 -0.75 4.32 3.93 2kv7A2 LYS 72 HB2 0.09 -0.02 0.05 -0.04 1.87 1.95 2kv7A2 LYS 72 HB3 -0.07 -0.10 0.11 -0.04 1.79 1.70 2kv7A2 LYS 72 HG2 0.08 0.15 0.10 -0.04 1.46 1.76 2kv7A2 LYS 72 HG3 0.10 -0.00 -0.11 -0.04 1.46 1.41 2kv7A2 LYS 72 HD2 0.34 -0.11 -0.02 -0.04 1.69 1.86 2kv7A2 LYS 72 HD3 0.15 0.07 -0.24 -0.04 1.68 1.63 2kv7A2 LYS 72 HE2 0.22 -0.04 -0.04 -0.04 2.99 3.09 2kv7A2 LYS 72 HE3 0.13 0.10 0.06 -0.04 2.99 3.23 2kv7A2 ASP 73 H 0.05 0.26 -0.63 -0.55 8.40 7.54 2kv7A2 ASP 73 HA 0.03 0.02 0.48 -0.75 4.63 4.41 2kv7A2 ASP 73 HB2 0.04 0.26 0.19 -0.04 2.71 3.15 2kv7A2 ASP 73 HB3 0.00 0.04 0.21 -0.04 2.70 2.91 2kv7A2 ILE 74 H -0.03 0.81 0.10 -0.55 8.25 8.58 2kv7A2 ILE 74 HA -0.06 -0.01 0.36 -0.75 4.18 3.71 2kv7A2 ILE 74 HB -0.15 0.11 0.19 -0.04 1.89 2.00 2kv7A2 ILE 74 HG12 -0.11 -0.06 0.06 -0.04 1.49 1.34 2kv7A2 ILE 74 HG13 -0.08 0.03 0.20 -0.04 1.21 1.32 2kv7A2 ILE 74 HG23 -0.13 -0.02 -0.05 -0.04 0.93 0.69 2kv7A2 ILE 74 HD13 -0.23 -0.06 -0.10 -0.04 0.88 0.45 2kv7A2 ASP 75 H -0.02 0.40 -0.40 -0.55 8.40 7.83 2kv7A2 ASP 75 HA -0.06 0.07 0.37 -0.75 4.63 4.25 2kv7A2 ASP 75 HB2 0.01 0.19 0.06 -0.04 2.71 2.92 2kv7A2 ASP 75 HB3 -0.06 -0.11 -0.02 -0.04 2.70 2.47 2kv7A2 ALA 76 H 0.00 0.46 -0.27 -0.55 8.40 8.05 2kv7A2 ALA 76 HA 0.04 -0.06 0.40 -0.75 4.34 3.96 2kv7A2 ALA 76 HB3 0.03 0.03 0.16 -0.04 1.41 1.59 2kv7A2 ALA 77 H -0.03 0.53 -0.57 -0.55 8.40 7.78 2kv7A2 ALA 77 HA -0.02 0.05 0.74 -0.75 4.34 4.35 2kv7A2 ALA 77 HB3 -0.07 0.06 0.06 -0.04 1.41 1.43 2kv7A2 ILE 78 H -0.05 0.43 -0.05 -0.55 8.25 8.03 2kv7A2 ILE 78 HA -0.05 0.09 0.05 -0.75 4.18 3.52 2kv7A2 ILE 78 HB -0.08 0.02 0.13 -0.04 1.89 1.92 2kv7A2 ILE 78 HG12 -0.07 0.09 -0.09 -0.04 1.49 1.37 2kv7A2 ILE 78 HG13 -0.07 0.16 0.01 -0.04 1.21 1.27 2kv7A2 ILE 78 HG23 -0.03 0.05 0.07 -0.04 0.93 0.98 2kv7A2 ILE 78 HD13 -0.07 -0.02 -0.10 -0.04 0.88 0.65 2kv7A2 ILE 79 H -0.02 0.09 -0.51 -0.55 8.25 7.27 2kv7A2 ILE 79 HA 0.01 0.25 0.87 -0.75 4.18 4.54 2kv7A2 ILE 79 HB 0.05 0.02 0.09 -0.04 1.89 2.01 2kv7A2 ILE 79 HG12 -0.34 0.08 -0.08 -0.04 1.49 1.11 2kv7A2 ILE 79 HG13 -0.17 0.08 -0.17 -0.04 1.21 0.91 2kv7A2 ILE 79 HG23 0.21 -0.00 -0.01 -0.04 0.93 1.08 2kv7A2 ILE 79 HD13 -0.64 -0.03 0.05 -0.04 0.88 0.23 2kv7A2 GLN 80 H 0.04 0.14 0.03 -0.55 8.47 8.14 2kv7A2 GLN 80 HA 0.08 0.14 0.66 -0.75 4.36 4.50 2kv7A2 GLN 80 HB2 0.04 0.17 0.29 -0.04 2.15 2.61 2kv7A2 GLN 80 HB3 0.04 -0.01 0.07 -0.04 2.02 2.08 2kv7A2 GLN 80 HG2 0.09 0.02 0.03 -0.04 2.40 2.50 2kv7A2 GLN 80 HG3 0.10 -0.01 0.07 -0.04 2.39 2.51 2kv7A2 GLN 80 HE21 0.05 0.02 0.05 -0.04 6.97 7.04 2kv7A2 GLN 80 HE22 0.04 -0.02 0.03 -0.04 7.69 7.69 2kv7A2 ASN 81 H 0.01 0.15 0.04 -0.55 8.53 8.18 2kv7A2 ASN 81 HA 0.02 0.18 0.83 -0.75 4.76 5.04 2kv7A2 ASN 81 HB2 -0.08 0.02 0.25 -0.04 2.88 3.04 2kv7A2 ASN 81 HB3 -0.20 -0.12 0.12 -0.04 2.79 2.55 2kv7A2 ASN 81 HD21 -0.11 -0.03 0.05 -0.04 7.03 6.91 2kv7A2 ASN 81 HD22 -0.04 -0.01 0.02 -0.04 7.74 7.67 2kv7A2 PHE 82 H 0.06 -0.06 -0.50 -0.55 8.34 7.29 2kv7A2 PHE 82 HA -0.02 0.33 0.26 -0.75 4.62 4.44 2kv7A2 PHE 82 HB2 -0.01 -0.01 0.04 -0.04 3.15 3.12 2kv7A2 PHE 82 HB3 -0.00 -0.06 -0.50 -0.04 3.06 2.46 2kv7A2 PHE 82 HD2 -0.01 0.01 -0.14 -0.04 7.28 7.09 2kv7A2 PHE 82 HE2 -0.01 -0.04 -0.03 -0.04 7.38 7.26 2kv7A2 PHE 82 HZ -0.01 -0.05 -0.02 -0.04 7.32 7.19 2kv7A2 ARG 83 H -0.49 0.16 -1.26 -0.55 8.46 6.31 2kv7A2 ARG 83 HA -0.41 -0.01 0.08 -0.75 4.34 3.25 2kv7A2 ARG 83 HB2 -0.11 0.10 -0.54 -0.04 1.90 1.31 2kv7A2 ARG 83 HB3 -0.14 -0.02 -0.02 -0.04 1.80 1.58 2kv7A2 ARG 83 HG2 -0.16 0.12 -0.58 -0.04 1.67 1.01 2kv7A2 ARG 83 HG3 -0.11 0.02 -0.34 -0.04 1.67 1.20 2kv7A2 ARG 83 HD2 -0.19 0.03 -0.03 -0.04 3.22 2.99 2kv7A2 ARG 83 HD3 -0.12 -0.04 -0.04 -0.04 3.22 2.98