============================================================================= 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. PHE 1 1.000 3.266 6.408 -13.064 -99.200 -91.000 TRP 5 1.040 0.580 -2.702 -2.234 -99.200 -91.000 TRP6 5 1.020 -0.670 -3.157 -0.288 -99.200 -91.000 TYR 25 0.840 4.084 4.836 0.902 -99.200 -91.000 HIS 37 0.900 -9.488 -4.650 -2.170 -99.200 -91.000 TYR 38 0.840 -6.061 -4.497 5.513 -99.200 -91.000 PHE 40 1.000 0.161 0.234 2.940 -99.200 -91.000 HIS 42 0.900 3.216 9.425 1.375 -99.200 -91.000 HIS 45 0.900 6.315 10.383 -3.195 -99.200 -91.000 HIS 55 0.900 9.031 5.969 2.184 -99.200 -91.000 TRP 68 1.040 -3.728 -10.063 -3.851 -99.200 -91.000 TRP6 68 1.020 -3.452 -7.954 -4.874 -99.200 -91.000 TYR 73 0.840 2.889 5.032 -9.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kn6A12 PHE 4 H 0.14 0.09 -0.03 -0.55 8.34 7.99 1kn6A12 PHE 4 HA 0.20 -0.05 0.20 -0.75 4.62 4.22 1kn6A12 PHE 4 HB2 0.10 0.08 0.03 -0.04 3.15 3.32 1kn6A12 PHE 4 HB3 0.12 -0.14 0.13 -0.04 3.06 3.12 1kn6A12 PHE 4 HD2 0.15 -0.14 0.09 -0.04 7.28 7.33 1kn6A12 PHE 4 HE2 -0.13 0.09 -0.00 -0.04 7.38 7.29 1kn6A12 PHE 4 HZ -0.45 0.01 -0.05 -0.04 7.32 6.79 1kn6A12 VAL 5 H -0.15 0.49 0.12 -0.55 8.24 8.15 1kn6A12 VAL 5 HA -0.30 0.05 0.89 -0.75 4.13 4.01 1kn6A12 VAL 5 HB -0.19 0.03 0.09 -0.04 2.12 2.01 1kn6A12 VAL 5 HG13 -0.02 -0.05 -0.24 -0.04 0.97 0.63 1kn6A12 VAL 5 HG23 -0.14 0.04 -0.10 -0.04 0.95 0.71 1kn6A12 ASN 6 H -0.85 0.10 0.11 -0.55 8.53 7.34 1kn6A12 ASN 6 HA -1.40 0.21 0.51 -0.75 4.76 3.33 1kn6A12 ASN 6 HB2 -0.00 -0.06 0.01 -0.04 2.88 2.79 1kn6A12 ASN 6 HB3 -0.18 0.00 0.06 -0.04 2.79 2.63 1kn6A12 ASN 6 HD21 0.32 -0.04 0.04 -0.04 7.03 7.31 1kn6A12 ASN 6 HD22 0.27 0.04 -0.25 -0.04 7.74 7.75 1kn6A12 GLU 7 H -0.16 0.71 0.31 -0.55 8.60 8.91 1kn6A12 GLU 7 HA 0.09 0.26 0.91 -0.75 4.29 4.80 1kn6A12 GLU 7 HB2 0.02 -0.01 0.04 -0.04 2.09 2.10 1kn6A12 GLU 7 HB3 -0.03 0.04 -0.01 -0.04 1.99 1.94 1kn6A12 GLU 7 HG2 -0.14 0.32 -0.11 -0.04 2.34 2.37 1kn6A12 GLU 7 HG3 -0.04 -0.19 -0.17 -0.04 2.34 1.90 1kn6A12 TRP 8 H 0.34 0.33 0.22 -0.55 7.97 8.31 1kn6A12 TRP 8 HA 0.01 0.04 0.94 -0.75 4.62 4.86 1kn6A12 TRP 8 HB2 -0.09 -0.10 0.06 -0.04 3.23 3.06 1kn6A12 TRP 8 HB3 -0.10 -0.08 0.16 -0.04 3.23 3.17 1kn6A12 TRP 8 HD1 -0.08 -0.15 -0.80 -0.04 7.22 6.16 1kn6A12 TRP 8 HE1 -0.16 -0.11 -0.55 -0.04 10.20 9.35 1kn6A12 TRP 8 HE3 0.12 -0.28 -0.04 -0.04 7.59 7.35 1kn6A12 TRP 8 HZ2 -0.35 0.04 -0.11 -0.04 7.44 6.99 1kn6A12 TRP 8 HZ3 0.34 -0.10 -0.47 -0.04 7.13 6.86 1kn6A12 TRP 8 HH2 -0.19 -0.03 -0.18 -0.04 7.19 6.75 1kn6A12 ALA 9 H -0.55 0.43 0.37 -0.55 8.40 8.11 1kn6A12 ALA 9 HA -0.73 0.15 1.16 -0.75 4.34 4.17 1kn6A12 ALA 9 HB3 -0.18 0.01 -0.00 -0.04 1.41 1.19 1kn6A12 ALA 10 H -1.04 0.70 0.42 -0.55 8.40 7.93 1kn6A12 ALA 10 HA -3.06 0.11 0.70 -0.75 4.34 1.34 1kn6A12 ALA 10 HB3 -1.11 0.02 0.13 -0.04 1.41 0.41 1kn6A12 GLU 11 H -1.54 0.44 0.20 -0.55 8.60 7.16 1kn6A12 GLU 11 HA -0.18 -0.02 0.46 -0.75 4.29 3.80 1kn6A12 GLU 11 HB2 0.34 -0.08 0.14 -0.04 2.09 2.44 1kn6A12 GLU 11 HB3 0.15 0.21 0.14 -0.04 1.99 2.45 1kn6A12 GLU 11 HG2 0.01 0.08 0.06 -0.04 2.34 2.45 1kn6A12 GLU 11 HG3 0.50 -0.13 -0.39 -0.04 2.34 2.28 1kn6A12 ILE 12 H 0.06 0.01 -0.33 -0.55 8.25 7.45 1kn6A12 ILE 12 HA 0.01 0.27 0.68 -0.75 4.18 4.38 1kn6A12 ILE 12 HB -0.05 0.03 0.05 -0.04 1.89 1.88 1kn6A12 ILE 12 HG12 -0.05 -0.29 -0.51 -0.04 1.49 0.60 1kn6A12 ILE 12 HG13 -0.13 -0.05 -0.12 -0.04 1.21 0.86 1kn6A12 ILE 12 HG23 -0.12 0.05 -0.38 -0.04 0.93 0.45 1kn6A12 ILE 12 HD13 -0.24 0.05 -0.31 -0.04 0.88 0.34 1kn6A12 PRO 13 HA 0.07 0.49 0.54 -0.51 4.44 5.03 1kn6A12 PRO 13 HB2 0.03 -0.07 0.03 -0.04 2.28 2.23 1kn6A12 PRO 13 HB3 0.04 0.08 0.16 -0.04 2.02 2.27 1kn6A12 PRO 13 HG2 0.04 0.05 0.09 -0.04 2.03 2.17 1kn6A12 PRO 13 HG3 0.05 0.12 0.13 -0.04 2.03 2.30 1kn6A12 PRO 13 HD2 0.04 0.09 0.16 -0.04 3.68 3.92 1kn6A12 PRO 13 HD3 0.06 0.18 0.09 -0.04 3.65 3.94 1kn6A12 GLY 14 H 0.01 -0.05 -0.69 -0.55 8.43 7.16 1kn6A12 GLY 14 HA2 0.04 0.27 0.96 -0.51 4.01 4.77 1kn6A12 GLY 14 HA3 -0.00 -0.06 0.33 -0.51 4.01 3.77 1kn6A12 GLY 15 H -0.08 0.19 0.10 -0.55 8.43 8.10 1kn6A12 GLY 15 HA2 -0.16 -0.02 0.34 -0.51 4.01 3.65 1kn6A12 GLY 15 HA3 -0.33 0.11 0.31 -0.51 4.01 3.59 1kn6A12 GLN 16 H -0.07 -0.01 -0.62 -0.55 8.47 7.22 1kn6A12 GLN 16 HA 0.06 0.23 0.63 -0.75 4.36 4.53 1kn6A12 GLN 16 HB2 0.02 -0.12 0.10 -0.04 2.15 2.11 1kn6A12 GLN 16 HB3 0.05 0.04 -0.01 -0.04 2.02 2.07 1kn6A12 GLN 16 HG2 0.22 0.03 0.06 -0.04 2.40 2.66 1kn6A12 GLN 16 HG3 0.11 0.18 0.05 -0.04 2.39 2.69 1kn6A12 GLN 16 HE21 0.05 -0.01 0.05 -0.04 6.97 7.02 1kn6A12 GLN 16 HE22 0.08 0.15 0.11 -0.04 7.69 7.99 1kn6A12 GLU 17 H -0.02 0.10 0.05 -0.55 8.60 8.17 1kn6A12 GLU 17 HA -0.00 0.21 0.51 -0.75 4.29 4.25 1kn6A12 GLU 17 HB2 -0.02 -0.00 -0.00 -0.04 2.09 2.03 1kn6A12 GLU 17 HB3 -0.01 0.09 0.06 -0.04 1.99 2.09 1kn6A12 GLU 17 HG2 0.00 0.08 -0.01 -0.04 2.34 2.38 1kn6A12 GLU 17 HG3 0.00 -0.13 0.05 -0.04 2.34 2.22 1kn6A12 ALA 18 H -0.07 -0.07 -0.34 -0.55 8.40 7.38 1kn6A12 ALA 18 HA -0.04 0.22 0.51 -0.75 4.34 4.27 1kn6A12 ALA 18 HB3 -0.08 0.02 -0.00 -0.04 1.41 1.31 1kn6A12 ALA 19 H -0.17 0.16 -0.24 -0.55 8.40 7.61 1kn6A12 ALA 19 HA 0.08 -0.00 0.30 -0.75 4.34 3.96 1kn6A12 ALA 19 HB3 -0.24 0.02 0.12 -0.04 1.41 1.27 1kn6A12 SER 20 H -0.01 0.32 -0.43 -0.55 8.46 7.79 1kn6A12 SER 20 HA -0.03 0.05 0.45 -0.75 4.49 4.21 1kn6A12 SER 20 HB2 0.05 0.19 0.13 -0.04 3.95 4.28 1kn6A12 SER 20 HB3 0.01 0.05 -0.06 -0.04 3.93 3.88 1kn6A12 ALA 21 H -0.01 0.09 -0.73 -0.55 8.40 7.21 1kn6A12 ALA 21 HA -0.01 0.08 0.49 -0.75 4.34 4.15 1kn6A12 ALA 21 HB3 -0.01 -0.02 0.19 -0.04 1.41 1.53 1kn6A12 ILE 22 H 0.04 0.50 -0.22 -0.55 8.25 8.03 1kn6A12 ILE 22 HA 0.01 0.07 0.46 -0.75 4.18 3.97 1kn6A12 ILE 22 HB 0.38 -0.03 -0.03 -0.04 1.89 2.17 1kn6A12 ILE 22 HG12 -0.03 0.05 -0.09 -0.04 1.49 1.38 1kn6A12 ILE 22 HG13 0.14 0.14 0.17 -0.04 1.21 1.61 1kn6A12 ILE 22 HG23 -0.18 -0.01 -0.27 -0.04 0.93 0.43 1kn6A12 ILE 22 HD13 -0.26 -0.02 -0.13 -0.04 0.88 0.43 1kn6A12 ALA 23 H 0.05 0.43 -0.07 -0.55 8.40 8.27 1kn6A12 ALA 23 HA 0.15 -0.14 0.29 -0.75 4.34 3.89 1kn6A12 ALA 23 HB3 -0.31 0.10 -0.00 -0.04 1.41 1.16 1kn6A12 GLU 24 H -0.00 0.20 -0.65 -0.55 8.60 7.60 1kn6A12 GLU 24 HA -0.00 0.09 0.52 -0.75 4.29 4.14 1kn6A12 GLU 24 HB2 -0.01 0.07 0.09 -0.04 2.09 2.20 1kn6A12 GLU 24 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.95 1kn6A12 GLU 24 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 1kn6A12 GLU 24 HG3 -0.02 0.14 0.09 -0.04 2.34 2.50 1kn6A12 GLU 25 H 0.02 0.21 -0.24 -0.55 8.60 8.04 1kn6A12 GLU 25 HA -0.00 0.04 0.49 -0.75 4.29 4.06 1kn6A12 GLU 25 HB2 0.01 -0.02 0.39 -0.04 2.09 2.43 1kn6A12 GLU 25 HB3 -0.00 -0.11 0.03 -0.04 1.99 1.87 1kn6A12 GLU 25 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.27 1kn6A12 GLU 25 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 1kn6A12 LEU 26 H 0.07 0.46 0.08 -0.55 8.37 8.43 1kn6A12 LEU 26 HA 0.02 0.11 0.62 -0.75 4.35 4.33 1kn6A12 LEU 26 HB2 0.46 -0.09 -0.17 -0.04 1.64 1.80 1kn6A12 LEU 26 HB3 0.13 0.01 0.11 -0.04 1.64 1.85 1kn6A12 LEU 26 HG 0.16 0.12 -0.02 -0.04 1.64 1.86 1kn6A12 LEU 26 HD13 -0.11 0.04 -0.28 -0.04 0.93 0.54 1kn6A12 LEU 26 HD23 -0.03 -0.07 0.05 -0.04 0.89 0.80 1kn6A12 GLY 27 H 0.22 0.00 -0.08 -0.55 8.43 8.03 1kn6A12 GLY 27 HA2 -0.00 0.20 0.34 -0.51 4.01 4.03 1kn6A12 GLY 27 HA3 -0.02 0.13 0.85 -0.51 4.01 4.47 1kn6A12 TYR 28 H 0.07 0.80 0.41 -0.55 8.29 9.02 1kn6A12 TYR 28 HA -0.36 0.19 0.70 -0.75 4.56 4.34 1kn6A12 TYR 28 HB2 0.17 -0.07 -0.09 -0.04 3.06 3.02 1kn6A12 TYR 28 HB3 0.11 -0.14 0.01 -0.04 2.98 2.92 1kn6A12 TYR 28 HD2 0.11 -0.11 -0.47 -0.04 7.15 6.64 1kn6A12 TYR 28 HE2 -0.06 -0.06 -0.14 -0.04 6.85 6.56 1kn6A12 ASP 29 H 0.15 0.15 0.16 -0.55 8.40 8.31 1kn6A12 ASP 29 HA -0.08 0.23 1.02 -0.75 4.63 5.05 1kn6A12 ASP 29 HB2 0.05 0.03 0.36 -0.04 2.71 3.11 1kn6A12 ASP 29 HB3 -0.00 0.04 0.10 -0.04 2.70 2.79 1kn6A12 LEU 30 H -0.34 0.22 0.08 -0.55 8.37 7.77 1kn6A12 LEU 30 HA -0.51 0.29 0.82 -0.75 4.35 4.20 1kn6A12 LEU 30 HB2 -2.37 -0.10 0.01 -0.04 1.64 -0.86 1kn6A12 LEU 30 HB3 -0.46 0.02 0.12 -0.04 1.64 1.28 1kn6A12 LEU 30 HG 0.12 0.02 -0.21 -0.04 1.64 1.53 1kn6A12 LEU 30 HD13 0.21 0.00 -0.45 -0.04 0.93 0.65 1kn6A12 LEU 30 HD23 0.53 -0.01 -0.13 -0.04 0.89 1.24 1kn6A12 LEU 31 H 0.06 0.78 0.35 -0.55 8.37 9.01 1kn6A12 LEU 31 HA -0.02 0.12 0.82 -0.75 4.35 4.52 1kn6A12 LEU 31 HB2 0.01 0.01 0.17 -0.04 1.64 1.79 1kn6A12 LEU 31 HB3 -0.03 -0.02 0.05 -0.04 1.64 1.61 1kn6A12 LEU 31 HG -0.01 -0.01 -0.09 -0.04 1.64 1.49 1kn6A12 LEU 31 HD13 -0.03 0.21 0.05 -0.04 0.93 1.12 1kn6A12 LEU 31 HD23 -0.02 -0.14 -0.61 -0.04 0.89 0.07 1kn6A12 GLY 32 H -0.14 0.23 0.00 -0.55 8.43 7.97 1kn6A12 GLY 32 HA2 -0.31 0.32 1.18 -0.51 4.01 4.70 1kn6A12 GLY 32 HA3 -1.34 -0.10 0.52 -0.51 4.01 2.57 1kn6A12 GLN 33 H -0.19 0.25 -0.10 -0.55 8.47 7.88 1kn6A12 GLN 33 HA -0.18 0.07 0.73 -0.75 4.36 4.23 1kn6A12 GLN 33 HB2 -0.06 0.03 0.11 -0.04 2.15 2.19 1kn6A12 GLN 33 HB3 -0.09 0.10 -0.04 -0.04 2.02 1.95 1kn6A12 GLN 33 HG2 -0.09 -0.03 0.02 -0.04 2.40 2.25 1kn6A12 GLN 33 HG3 -0.05 0.05 0.06 -0.04 2.39 2.42 1kn6A12 GLN 33 HE21 -0.02 0.13 0.03 -0.04 6.97 7.07 1kn6A12 GLN 33 HE22 -0.09 -0.14 -0.14 -0.04 7.69 7.28 1kn6A12 ILE 34 H -0.10 0.04 0.11 -0.55 8.25 7.76 1kn6A12 ILE 34 HA -0.06 0.33 0.97 -0.75 4.18 4.67 1kn6A12 ILE 34 HB -0.07 -0.05 0.02 -0.04 1.89 1.74 1kn6A12 ILE 34 HG12 -0.05 -0.21 0.07 -0.04 1.49 1.25 1kn6A12 ILE 34 HG13 -0.13 0.09 -0.02 -0.04 1.21 1.10 1kn6A12 ILE 34 HG23 -0.09 0.04 0.00 -0.04 0.93 0.85 1kn6A12 ILE 34 HD13 -0.07 0.01 0.01 -0.04 0.88 0.79 1kn6A12 GLY 35 H -0.04 -0.04 0.10 -0.55 8.43 7.91 1kn6A12 GLY 35 HA2 -0.00 0.08 0.41 -0.51 4.01 4.00 1kn6A12 GLY 35 HA3 -0.01 0.24 0.46 -0.51 4.01 4.19 1kn6A12 SER 36 H -0.02 0.70 -0.25 -0.55 8.46 8.35 1kn6A12 SER 36 HA -0.01 0.09 0.32 -0.75 4.49 4.13 1kn6A12 SER 36 HB2 -0.03 -0.06 -0.07 -0.04 3.95 3.74 1kn6A12 SER 36 HB3 -0.02 0.04 0.05 -0.04 3.93 3.96 1kn6A12 LEU 37 H -0.01 -0.24 -0.67 -0.55 8.37 6.91 1kn6A12 LEU 37 HA 0.02 0.30 0.86 -0.75 4.35 4.78 1kn6A12 LEU 37 HB2 0.07 0.07 -0.14 -0.04 1.64 1.61 1kn6A12 LEU 37 HB3 0.02 0.07 -0.12 -0.04 1.64 1.58 1kn6A12 LEU 37 HG 0.02 0.10 -0.17 -0.04 1.64 1.54 1kn6A12 LEU 37 HD13 -0.07 -0.03 -0.15 -0.04 0.93 0.64 1kn6A12 LEU 37 HD23 0.04 -0.12 -0.22 -0.04 0.89 0.55 1kn6A12 GLU 38 H 0.01 -0.25 -0.22 -0.55 8.60 7.60 1kn6A12 GLU 38 HA 0.03 -0.14 0.35 -0.75 4.29 3.79 1kn6A12 GLU 38 HB2 0.03 0.10 -0.36 -0.04 2.09 1.82 1kn6A12 GLU 38 HB3 0.05 0.04 0.28 -0.04 1.99 2.32 1kn6A12 GLU 38 HG2 0.02 -0.18 0.18 -0.04 2.34 2.31 1kn6A12 GLU 38 HG3 0.02 0.05 0.02 -0.04 2.34 2.40 1kn6A12 ASN 39 H 0.07 -0.14 -0.25 -0.55 8.53 7.67 1kn6A12 ASN 39 HA 0.17 0.29 -0.09 -0.75 4.76 4.38 1kn6A12 ASN 39 HB2 0.08 -0.23 -0.24 -0.04 2.88 2.45 1kn6A12 ASN 39 HB3 0.08 0.55 0.28 -0.04 2.79 3.66 1kn6A12 ASN 39 HD21 0.12 0.00 -0.05 -0.04 7.03 7.06 1kn6A12 ASN 39 HD22 0.10 -0.02 -0.07 -0.04 7.74 7.71 1kn6A12 HIS 40 H 0.08 0.19 -0.04 -0.55 8.41 8.10 1kn6A12 HIS 40 HA -0.05 0.43 0.95 -0.75 4.63 5.20 1kn6A12 HIS 40 HB2 -0.01 0.01 -0.24 -0.04 3.26 2.98 1kn6A12 HIS 40 HB3 -0.08 -0.15 0.12 -0.04 3.20 3.04 1kn6A12 HIS 40 HD2 -0.08 -0.05 -0.18 -0.04 6.97 6.62 1kn6A12 HIS 40 HE1 0.07 -0.01 -0.05 -0.04 7.75 7.72 1kn6A12 TYR 41 H -0.18 0.36 -0.07 -0.55 8.29 7.85 1kn6A12 TYR 41 HA 0.05 0.15 0.90 -0.75 4.56 4.90 1kn6A12 TYR 41 HB2 0.07 -0.04 -0.06 -0.04 3.06 2.98 1kn6A12 TYR 41 HB3 0.35 -0.01 -0.11 -0.04 2.98 3.16 1kn6A12 TYR 41 HD2 0.06 -0.17 -0.17 -0.04 7.15 6.82 1kn6A12 TYR 41 HE2 0.03 0.01 -0.02 -0.04 6.85 6.82 1kn6A12 LEU 42 H 0.24 0.16 -0.02 -0.55 8.37 8.20 1kn6A12 LEU 42 HA 0.11 0.17 0.87 -0.75 4.35 4.75 1kn6A12 LEU 42 HB2 0.06 0.16 0.03 -0.04 1.64 1.85 1kn6A12 LEU 42 HB3 -0.16 -0.10 0.03 -0.04 1.64 1.37 1kn6A12 LEU 42 HG 0.06 -0.00 -0.08 -0.04 1.64 1.58 1kn6A12 LEU 42 HD13 0.09 -0.04 -0.02 -0.04 0.93 0.91 1kn6A12 LEU 42 HD23 0.10 -0.05 -0.11 -0.04 0.89 0.79 1kn6A12 PHE 43 H 0.82 0.91 0.43 -0.55 8.34 9.95 1kn6A12 PHE 43 HA 0.21 0.44 0.92 -0.75 4.62 5.44 1kn6A12 PHE 43 HB2 0.24 -0.07 0.07 -0.04 3.15 3.35 1kn6A12 PHE 43 HB3 0.13 -0.06 -0.09 -0.04 3.06 2.99 1kn6A12 PHE 43 HD2 0.21 -0.09 -0.41 -0.04 7.28 6.95 1kn6A12 PHE 43 HE2 -0.04 -0.04 -0.20 -0.04 7.38 7.06 1kn6A12 PHE 43 HZ -0.20 0.11 0.07 -0.04 7.32 7.25 1kn6A12 LYS 44 H 0.25 0.24 0.26 -0.55 8.42 8.63 1kn6A12 LYS 44 HA 0.19 0.20 0.81 -0.75 4.32 4.77 1kn6A12 LYS 44 HB2 0.08 -0.01 0.07 -0.04 1.87 1.97 1kn6A12 LYS 44 HB3 0.05 0.07 0.12 -0.04 1.79 1.98 1kn6A12 LYS 44 HG2 0.05 0.03 -0.08 -0.04 1.46 1.42 1kn6A12 LYS 44 HG3 0.14 0.18 -0.70 -0.04 1.46 1.03 1kn6A12 LYS 44 HD2 0.09 0.03 -0.24 -0.04 1.69 1.52 1kn6A12 LYS 44 HD3 0.09 0.09 0.01 -0.04 1.68 1.83 1kn6A12 LYS 44 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 1kn6A12 LYS 44 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 1kn6A12 HIS 45 H 0.11 0.43 0.08 -0.55 8.41 8.48 1kn6A12 HIS 45 HA -0.09 0.21 0.87 -0.75 4.63 4.87 1kn6A12 HIS 45 HB2 -0.47 -0.08 -0.08 -0.04 3.26 2.60 1kn6A12 HIS 45 HB3 -0.26 -0.03 0.27 -0.04 3.20 3.14 1kn6A12 HIS 45 HD2 -0.16 -0.09 0.08 -0.04 6.97 6.77 1kn6A12 HIS 45 HE1 -0.06 0.04 -0.02 -0.04 7.75 7.65 1kn6A12 LYS 46 H -0.07 0.23 -0.02 -0.55 8.42 8.00 1kn6A12 LYS 46 HA -0.21 0.08 0.51 -0.75 4.32 3.95 1kn6A12 LYS 46 HB2 -0.08 0.03 0.04 -0.04 1.87 1.83 1kn6A12 LYS 46 HB3 -0.09 0.12 0.15 -0.04 1.79 1.93 1kn6A12 LYS 46 HG2 -0.09 0.00 -0.03 -0.04 1.46 1.30 1kn6A12 LYS 46 HG3 -0.05 -0.08 0.00 -0.04 1.46 1.29 1kn6A12 LYS 46 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.61 1kn6A12 LYS 46 HD3 -0.04 0.04 0.00 -0.04 1.68 1.64 1kn6A12 LYS 46 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.86 1kn6A12 LYS 46 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1kn6A12 SER 47 H -0.50 -0.01 -0.92 -0.55 8.46 6.48 1kn6A12 SER 47 HA -0.16 0.10 0.36 -0.75 4.49 4.04 1kn6A12 SER 47 HB2 -0.18 0.05 0.01 -0.04 3.95 3.80 1kn6A12 SER 47 HB3 -0.64 -0.04 0.04 -0.04 3.93 3.25 1kn6A12 HIS 48 H -0.37 0.07 -0.02 -0.55 8.41 7.53 1kn6A12 HIS 48 HA -0.04 0.23 0.74 -0.75 4.63 4.80 1kn6A12 HIS 48 HB2 0.01 -0.02 -0.01 -0.04 3.26 3.20 1kn6A12 HIS 48 HB3 -0.03 0.01 0.00 -0.04 3.20 3.15 1kn6A12 HIS 48 HD2 0.07 -0.07 -0.12 -0.04 6.97 6.80 1kn6A12 HIS 48 HE1 0.08 -0.06 0.07 -0.04 7.75 7.79 1kn6A12 PRO 49 HA 0.01 -0.06 0.36 -0.51 4.44 4.24 1kn6A12 PRO 49 HB2 -0.17 0.08 0.23 -0.04 2.28 2.38 1kn6A12 PRO 49 HB3 -0.15 -0.11 0.27 -0.04 2.02 1.99 1kn6A12 PRO 49 HG2 -0.35 0.11 0.07 -0.04 2.03 1.82 1kn6A12 PRO 49 HG3 -0.43 -0.07 0.13 -0.04 2.03 1.62 1kn6A12 PRO 49 HD2 -0.50 -0.08 -0.05 -0.04 3.68 3.01 1kn6A12 PRO 49 HD3 -2.06 0.03 0.22 -0.04 3.65 1.80 1kn6A12 ARG 50 H 0.07 0.12 0.18 -0.55 8.46 8.28 1kn6A12 ARG 50 HA 0.02 0.19 0.67 -0.75 4.34 4.47 1kn6A12 ARG 50 HB2 0.06 0.01 0.11 -0.04 1.90 2.04 1kn6A12 ARG 50 HB3 0.05 0.03 0.18 -0.04 1.80 2.01 1kn6A12 ARG 50 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 1kn6A12 ARG 50 HG3 0.01 0.05 -0.05 -0.04 1.67 1.64 1kn6A12 ARG 50 HD2 0.02 0.07 -0.02 -0.04 3.22 3.26 1kn6A12 ARG 50 HD3 0.04 -0.01 0.04 -0.04 3.22 3.25 1kn6A12 ARG 51 H 0.08 0.06 -0.74 -0.55 8.46 7.31 1kn6A12 ARG 51 HA 0.20 -0.02 0.23 -0.75 4.34 3.99 1kn6A12 ARG 51 HB2 0.06 0.07 -0.47 -0.04 1.90 1.51 1kn6A12 ARG 51 HB3 0.09 0.03 0.23 -0.04 1.80 2.11 1kn6A12 ARG 51 HG2 0.07 0.01 -0.02 -0.04 1.67 1.69 1kn6A12 ARG 51 HG3 0.12 -0.13 -0.04 -0.04 1.67 1.58 1kn6A12 ARG 51 HD2 0.04 -0.02 -0.06 -0.04 3.22 3.14 1kn6A12 ARG 51 HD3 0.03 0.00 -0.13 -0.04 3.22 3.09 1kn6A12 SER 52 H 0.52 0.38 0.16 -0.55 8.46 8.97 1kn6A12 SER 52 HA 0.15 -0.08 0.39 -0.75 4.49 4.20 1kn6A12 SER 52 HB2 0.04 0.06 -0.39 -0.04 3.95 3.62 1kn6A12 SER 52 HB3 -0.02 0.05 0.32 -0.04 3.93 4.24 1kn6A12 ARG 53 H 0.27 0.00 0.14 -0.55 8.46 8.32 1kn6A12 ARG 53 HA 0.07 0.15 0.50 -0.75 4.34 4.31 1kn6A12 ARG 53 HB2 0.11 0.02 -0.56 -0.04 1.90 1.44 1kn6A12 ARG 53 HB3 0.13 -0.05 -0.10 -0.04 1.80 1.73 1kn6A12 ARG 53 HG2 0.05 0.07 0.15 -0.04 1.67 1.91 1kn6A12 ARG 53 HG3 0.06 0.04 -0.00 -0.04 1.67 1.73 1kn6A12 ARG 53 HD2 0.08 -0.03 -0.08 -0.04 3.22 3.15 1kn6A12 ARG 53 HD3 0.06 -0.03 0.03 -0.04 3.22 3.24 1kn6A12 ARG 54 H 0.27 0.02 0.20 -0.55 8.46 8.39 1kn6A12 ARG 54 HA 0.14 0.22 0.71 -0.75 4.34 4.66 1kn6A12 ARG 54 HB2 0.31 -0.07 -0.08 -0.04 1.90 2.02 1kn6A12 ARG 54 HB3 0.21 0.03 0.15 -0.04 1.80 2.14 1kn6A12 ARG 54 HG2 0.08 -0.01 0.03 -0.04 1.67 1.74 1kn6A12 ARG 54 HG3 0.10 0.33 -0.05 -0.04 1.67 2.01 1kn6A12 ARG 54 HD2 0.14 -0.04 -0.25 -0.04 3.22 3.03 1kn6A12 ARG 54 HD3 0.16 -0.04 -0.10 -0.04 3.22 3.20 1kn6A12 SER 55 H 0.16 0.23 0.16 -0.55 8.46 8.47 1kn6A12 SER 55 HA 0.20 0.14 0.86 -0.75 4.49 4.94 1kn6A12 SER 55 HB2 0.07 0.01 -0.08 -0.04 3.95 3.92 1kn6A12 SER 55 HB3 0.08 0.16 0.05 -0.04 3.93 4.17 1kn6A12 ALA 56 H 0.17 0.09 0.11 -0.55 8.40 8.23 1kn6A12 ALA 56 HA 0.22 0.03 0.37 -0.75 4.34 4.21 1kn6A12 ALA 56 HB3 0.08 0.01 0.02 -0.04 1.41 1.48 1kn6A12 LEU 57 H 0.02 -0.10 0.09 -0.55 8.37 7.83 1kn6A12 LEU 57 HA 0.02 0.29 0.78 -0.75 4.35 4.68 1kn6A12 LEU 57 HB2 -0.10 -0.07 0.16 -0.04 1.64 1.59 1kn6A12 LEU 57 HB3 0.03 0.13 0.08 -0.04 1.64 1.84 1kn6A12 LEU 57 HG 0.05 0.02 -0.42 -0.04 1.64 1.25 1kn6A12 LEU 57 HD13 -0.31 -0.01 0.06 -0.04 0.93 0.62 1kn6A12 LEU 57 HD23 -0.12 0.03 -0.02 -0.04 0.89 0.74 1kn6A12 HIS 58 H -0.60 0.27 0.14 -0.55 8.41 7.67 1kn6A12 HIS 58 HA 0.00 0.23 0.63 -0.75 4.63 4.74 1kn6A12 HIS 58 HB2 0.07 -0.03 0.10 -0.04 3.26 3.37 1kn6A12 HIS 58 HB3 0.04 0.11 0.11 -0.04 3.20 3.42 1kn6A12 HIS 58 HD2 0.05 0.01 0.01 -0.04 6.97 7.00 1kn6A12 HIS 58 HE1 -0.02 0.12 -0.01 -0.04 7.75 7.80 1kn6A12 ILE 59 H -0.16 -0.05 -0.44 -0.55 8.25 7.05 1kn6A12 ILE 59 HA -0.50 0.20 0.68 -0.75 4.18 3.80 1kn6A12 ILE 59 HB -0.72 -0.06 0.01 -0.04 1.89 1.08 1kn6A12 ILE 59 HG12 -2.07 0.06 -0.17 -0.04 1.49 -0.73 1kn6A12 ILE 59 HG13 -1.69 0.01 -0.10 -0.04 1.21 -0.61 1kn6A12 ILE 59 HG23 -0.40 0.01 -0.17 -0.04 0.93 0.33 1kn6A12 ILE 59 HD13 -1.09 -0.00 -0.04 -0.04 0.88 -0.29 1kn6A12 THR 60 H -0.13 0.26 -0.40 -0.55 8.28 7.46 1kn6A12 THR 60 HA -0.19 0.16 0.71 -0.75 4.39 4.32 1kn6A12 THR 60 HB -0.04 0.15 0.06 -0.04 4.32 4.44 1kn6A12 THR 60 HG23 -0.03 0.02 0.05 -0.04 1.22 1.22 1kn6A12 LYS 61 H -0.19 0.00 -0.74 -0.55 8.42 6.94 1kn6A12 LYS 61 HA -0.07 0.30 0.85 -0.75 4.32 4.64 1kn6A12 LYS 61 HB2 -0.04 0.07 -0.01 -0.04 1.87 1.85 1kn6A12 LYS 61 HB3 -0.03 0.14 -0.04 -0.04 1.79 1.81 1kn6A12 LYS 61 HG2 0.01 0.09 -0.02 -0.04 1.46 1.50 1kn6A12 LYS 61 HG3 -0.07 -0.12 -0.23 -0.04 1.46 0.99 1kn6A12 LYS 61 HD2 -0.02 -0.00 0.15 -0.04 1.69 1.77 1kn6A12 LYS 61 HD3 -0.02 0.06 0.04 -0.04 1.68 1.71 1kn6A12 LYS 61 HE2 0.11 -0.08 0.10 -0.04 2.99 3.08 1kn6A12 LYS 61 HE3 0.11 0.03 0.14 -0.04 2.99 3.23 1kn6A12 ARG 62 H -0.11 0.29 0.07 -0.55 8.46 8.16 1kn6A12 ARG 62 HA -0.10 0.15 0.39 -0.75 4.34 4.03 1kn6A12 ARG 62 HB2 -0.09 0.03 0.10 -0.04 1.90 1.90 1kn6A12 ARG 62 HB3 -0.09 0.02 0.05 -0.04 1.80 1.74 1kn6A12 ARG 62 HG2 -0.05 -0.02 -0.02 -0.04 1.67 1.54 1kn6A12 ARG 62 HG3 -0.03 0.08 0.01 -0.04 1.67 1.69 1kn6A12 ARG 62 HD2 -0.03 0.07 -0.01 -0.04 3.22 3.21 1kn6A12 ARG 62 HD3 -0.05 -0.05 0.02 -0.04 3.22 3.10 1kn6A12 LEU 63 H -0.30 -0.04 -0.59 -0.55 8.37 6.89 1kn6A12 LEU 63 HA -0.52 0.11 0.47 -0.75 4.35 3.66 1kn6A12 LEU 63 HB2 -0.94 -0.04 0.04 -0.04 1.64 0.65 1kn6A12 LEU 63 HB3 -0.64 0.08 0.11 -0.04 1.64 1.14 1kn6A12 LEU 63 HG -1.48 0.04 -0.17 -0.04 1.64 -0.02 1kn6A12 LEU 63 HD13 -0.96 -0.00 -0.29 -0.04 0.93 -0.36 1kn6A12 LEU 63 HD23 -3.46 -0.01 -0.11 -0.04 0.89 -2.73 1kn6A12 SER 64 H -0.27 0.11 -0.19 -0.55 8.46 7.56 1kn6A12 SER 64 HA -0.08 0.08 0.20 -0.75 4.49 3.94 1kn6A12 SER 64 HB2 -0.03 0.08 -0.07 -0.04 3.95 3.88 1kn6A12 SER 64 HB3 -0.07 -0.00 0.00 -0.04 3.93 3.82 1kn6A12 ASP 65 H -0.11 0.31 -0.42 -0.55 8.40 7.63 1kn6A12 ASP 65 HA -0.05 0.09 0.32 -0.75 4.63 4.24 1kn6A12 ASP 65 HB2 -0.07 0.17 0.05 -0.04 2.71 2.82 1kn6A12 ASP 65 HB3 -0.07 -0.01 -0.08 -0.04 2.70 2.50 1kn6A12 ASP 66 H -0.13 0.25 -0.43 -0.55 8.40 7.54 1kn6A12 ASP 66 HA -0.07 0.10 0.58 -0.75 4.63 4.48 1kn6A12 ASP 66 HB2 -0.15 0.15 0.19 -0.04 2.71 2.86 1kn6A12 ASP 66 HB3 -0.09 -0.20 -0.04 -0.04 2.70 2.32 1kn6A12 ASP 67 H -0.15 1.10 0.00 -0.55 8.40 8.81 1kn6A12 ASP 67 HA -0.06 -0.06 0.34 -0.75 4.63 4.09 1kn6A12 ASP 67 HB2 -0.13 0.20 -0.16 -0.04 2.71 2.59 1kn6A12 ASP 67 HB3 0.05 -0.00 -0.21 -0.04 2.70 2.49 1kn6A12 ARG 68 H -0.04 0.18 -1.21 -0.55 8.46 6.83 1kn6A12 ARG 68 HA 0.02 0.05 0.17 -0.75 4.34 3.82 1kn6A12 ARG 68 HB2 0.00 -0.03 -0.02 -0.04 1.90 1.81 1kn6A12 ARG 68 HB3 -0.01 0.05 0.05 -0.04 1.80 1.85 1kn6A12 ARG 68 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.60 1kn6A12 ARG 68 HG3 -0.03 0.12 -0.05 -0.04 1.67 1.66 1kn6A12 ARG 68 HD2 -0.02 -0.10 -0.06 -0.04 3.22 2.99 1kn6A12 ARG 68 HD3 -0.01 0.04 -0.47 -0.04 3.22 2.75 1kn6A12 VAL 69 H -0.02 0.09 -0.85 -0.55 8.24 6.90 1kn6A12 VAL 69 HA -0.00 -0.02 0.30 -0.75 4.13 3.66 1kn6A12 VAL 69 HB -0.02 -0.00 -0.01 -0.04 2.12 2.05 1kn6A12 VAL 69 HG13 -0.03 -0.04 0.07 -0.04 0.97 0.92 1kn6A12 VAL 69 HG23 -0.06 0.07 0.01 -0.04 0.95 0.93 1kn6A12 THR 70 H 0.00 0.20 -0.20 -0.55 8.28 7.73 1kn6A12 THR 70 HA 0.09 0.18 0.89 -0.75 4.39 4.80 1kn6A12 THR 70 HB 0.05 0.20 0.41 -0.04 4.32 4.94 1kn6A12 THR 70 HG23 0.22 -0.02 0.03 -0.04 1.22 1.41 1kn6A12 TRP 71 H -0.08 0.29 0.28 -0.55 7.97 7.91 1kn6A12 TRP 71 HA 0.03 0.19 0.72 -0.75 4.62 4.81 1kn6A12 TRP 71 HB2 0.00 -0.02 0.08 -0.04 3.23 3.25 1kn6A12 TRP 71 HB3 0.00 0.08 -0.18 -0.04 3.23 3.09 1kn6A12 TRP 71 HD1 -0.01 0.06 0.03 -0.04 7.22 7.26 1kn6A12 TRP 71 HE1 -0.05 0.05 -0.03 -0.04 10.20 10.12 1kn6A12 TRP 71 HE3 -0.05 -0.02 -0.26 -0.04 7.59 7.22 1kn6A12 TRP 71 HZ2 -0.19 0.04 -0.19 -0.04 7.44 7.06 1kn6A12 TRP 71 HZ3 -0.22 -0.00 0.13 -0.04 7.13 6.99 1kn6A12 TRP 71 HH2 -0.27 0.01 -0.17 -0.04 7.19 6.72 1kn6A12 ALA 72 H 0.38 0.26 0.07 -0.55 8.40 8.56 1kn6A12 ALA 72 HA -0.31 0.11 0.74 -0.75 4.34 4.13 1kn6A12 ALA 72 HB3 0.41 0.01 -0.17 -0.04 1.41 1.62 1kn6A12 GLU 73 H -0.16 0.50 0.23 -0.55 8.60 8.62 1kn6A12 GLU 73 HA 0.33 0.11 0.91 -0.75 4.29 4.89 1kn6A12 GLU 73 HB2 0.41 -0.03 -0.09 -0.04 2.09 2.34 1kn6A12 GLU 73 HB3 0.34 0.07 0.07 -0.04 1.99 2.43 1kn6A12 GLU 73 HG2 0.11 0.09 0.05 -0.04 2.34 2.55 1kn6A12 GLU 73 HG3 0.17 -0.15 0.19 -0.04 2.34 2.52 1kn6A12 GLN 74 H 0.26 0.12 0.16 -0.55 8.47 8.47 1kn6A12 GLN 74 HA 0.35 0.02 0.75 -0.75 4.36 4.74 1kn6A12 GLN 74 HB2 0.21 0.05 0.01 -0.04 2.15 2.38 1kn6A12 GLN 74 HB3 0.27 -0.06 0.07 -0.04 2.02 2.26 1kn6A12 GLN 74 HG2 0.17 -0.04 -0.08 -0.04 2.40 2.41 1kn6A12 GLN 74 HG3 0.37 -0.02 -0.07 -0.04 2.39 2.63 1kn6A12 GLN 74 HE21 0.07 0.05 -0.01 -0.04 6.97 7.04 1kn6A12 GLN 74 HE22 0.14 0.01 0.04 -0.04 7.69 7.84 1kn6A12 GLN 75 H 0.17 0.06 -0.00 -0.55 8.47 8.16 1kn6A12 GLN 75 HA 0.14 0.11 0.68 -0.75 4.36 4.53 1kn6A12 GLN 75 HB2 0.04 0.06 0.01 -0.04 2.15 2.22 1kn6A12 GLN 75 HB3 0.04 0.02 0.06 -0.04 2.02 2.09 1kn6A12 GLN 75 HG2 0.07 -0.13 0.17 -0.04 2.40 2.47 1kn6A12 GLN 75 HG3 0.06 0.09 0.02 -0.04 2.39 2.51 1kn6A12 GLN 75 HE21 0.04 0.02 0.01 -0.04 6.97 7.00 1kn6A12 GLN 75 HE22 0.05 -0.07 0.05 -0.04 7.69 7.68 1kn6A12 TYR 76 H 0.13 0.16 0.07 -0.55 8.29 8.09 1kn6A12 TYR 76 HA -0.18 0.50 0.52 -0.75 4.56 4.64 1kn6A12 TYR 76 HB2 -0.31 0.03 -0.12 -0.04 3.06 2.62 1kn6A12 TYR 76 HB3 -0.78 -0.03 -0.05 -0.04 2.98 2.08 1kn6A12 TYR 76 HD2 -1.06 -0.09 -0.66 -0.04 7.15 5.30 1kn6A12 TYR 76 HE2 -0.14 0.01 -0.04 -0.04 6.85 6.64