============================================================================= 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 16 0.900 -47.817 7.442 6.274 -99.200 -91.000 TYR 19 0.840 -45.488 -2.077 6.841 -99.200 -91.000 TYR 21 0.840 -36.201 3.016 5.261 -99.200 -91.000 HIS 35 0.900 -22.545 5.524 8.638 -99.200 -91.000 HIS 62 0.900 12.776 -23.992 -6.912 -99.200 -91.000 HIS 63 0.900 6.472 -27.826 -9.859 -99.200 -91.000 HIS 64 0.900 10.470 -23.800 -15.517 -99.200 -91.000 HIS 65 0.900 12.047 -32.358 -14.057 -99.200 -91.000 TYR 71 0.840 18.212 -39.173 -10.378 -99.200 -91.000 HIS 74 0.900 18.524 -46.335 1.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kn7A9 MET 1 H 0.00 0.00 0.04 -0.55 8.47 7.97 1kn7A9 MET 1 HA 0.00 -0.08 0.19 -0.75 4.52 3.88 1kn7A9 MET 1 HB2 0.00 -0.01 0.04 -0.04 2.15 2.14 1kn7A9 MET 1 HB3 0.00 -0.02 0.11 -0.04 2.03 2.08 1kn7A9 MET 1 HG2 0.00 -0.02 -0.08 -0.04 2.63 2.49 1kn7A9 MET 1 HG3 0.00 0.03 -0.37 -0.04 2.56 2.18 1kn7A9 MET 1 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1kn7A9 GLU 2 H 0.00 0.10 0.07 -0.55 8.60 8.22 1kn7A9 GLU 2 HA 0.00 0.15 0.78 -0.75 4.29 4.47 1kn7A9 GLU 2 HB2 0.00 -0.05 0.11 -0.04 2.09 2.11 1kn7A9 GLU 2 HB3 0.00 -0.01 0.08 -0.04 1.99 2.03 1kn7A9 GLU 2 HG2 0.00 0.01 -0.04 -0.04 2.34 2.27 1kn7A9 GLU 2 HG3 0.00 0.05 0.06 -0.04 2.34 2.42 1kn7A9 VAL 3 H 0.00 0.20 0.19 -0.55 8.24 8.09 1kn7A9 VAL 3 HA 0.00 0.11 0.79 -0.75 4.13 4.28 1kn7A9 VAL 3 HB 0.01 0.03 0.05 -0.04 2.12 2.17 1kn7A9 VAL 3 HG13 0.01 -0.03 0.08 -0.04 0.97 0.98 1kn7A9 VAL 3 HG23 0.00 0.03 -0.07 -0.04 0.95 0.87 1kn7A9 ALA 4 H 0.00 0.08 0.15 -0.55 8.40 8.09 1kn7A9 ALA 4 HA 0.00 0.15 0.59 -0.75 4.34 4.34 1kn7A9 ALA 4 HB3 0.00 0.01 0.03 -0.04 1.41 1.42 1kn7A9 MET 5 H 0.00 0.14 0.09 -0.55 8.47 8.16 1kn7A9 MET 5 HA 0.01 0.17 0.81 -0.75 4.52 4.75 1kn7A9 MET 5 HB2 0.00 -0.05 0.19 -0.04 2.15 2.26 1kn7A9 MET 5 HB3 0.00 0.05 0.10 -0.04 2.03 2.14 1kn7A9 MET 5 HG2 0.01 0.05 -0.06 -0.04 2.63 2.58 1kn7A9 MET 5 HG3 0.01 -0.01 0.01 -0.04 2.56 2.53 1kn7A9 MET 5 HE3 0.01 -0.01 0.01 -0.04 2.10 2.06 1kn7A9 VAL 6 H 0.01 0.22 0.08 -0.55 8.24 7.99 1kn7A9 VAL 6 HA 0.00 0.07 0.51 -0.75 4.13 3.96 1kn7A9 VAL 6 HB 0.01 0.04 0.02 -0.04 2.12 2.14 1kn7A9 VAL 6 HG13 0.00 0.06 0.09 -0.04 0.97 1.09 1kn7A9 VAL 6 HG23 0.01 0.03 -0.05 -0.04 0.95 0.89 1kn7A9 SER 7 H 0.00 0.09 0.16 -0.55 8.46 8.16 1kn7A9 SER 7 HA -0.00 0.23 0.81 -0.75 4.49 4.78 1kn7A9 SER 7 HB2 0.00 0.02 0.04 -0.04 3.95 3.96 1kn7A9 SER 7 HB3 -0.00 -0.03 -0.08 -0.04 3.93 3.78 1kn7A9 ALA 8 H -0.01 0.17 0.08 -0.55 8.40 8.10 1kn7A9 ALA 8 HA -0.01 0.10 0.68 -0.75 4.34 4.35 1kn7A9 ALA 8 HB3 -0.03 0.02 0.12 -0.04 1.41 1.47 1kn7A9 GLU 9 H -0.00 0.20 0.09 -0.55 8.60 8.35 1kn7A9 GLU 9 HA 0.01 0.08 0.29 -0.75 4.29 3.92 1kn7A9 GLU 9 HB2 0.00 0.04 0.05 -0.04 2.09 2.14 1kn7A9 GLU 9 HB3 0.01 -0.05 -0.20 -0.04 1.99 1.71 1kn7A9 GLU 9 HG2 0.01 0.08 -0.02 -0.04 2.34 2.36 1kn7A9 GLU 9 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 1kn7A9 SER 10 H 0.02 0.21 0.08 -0.55 8.46 8.22 1kn7A9 SER 10 HA 0.08 0.16 0.97 -0.75 4.49 4.95 1kn7A9 SER 10 HB2 0.03 0.01 0.02 -0.04 3.95 3.97 1kn7A9 SER 10 HB3 0.02 0.03 0.10 -0.04 3.93 4.05 1kn7A9 SER 11 H 0.08 0.12 0.02 -0.55 8.46 8.13 1kn7A9 SER 11 HA 0.05 -0.05 0.38 -0.75 4.49 4.11 1kn7A9 SER 11 HB2 0.06 -0.05 -0.22 -0.04 3.95 3.70 1kn7A9 SER 11 HB3 0.03 0.13 0.22 -0.04 3.93 4.27 1kn7A9 GLY 12 H 0.01 0.08 -0.03 -0.55 8.43 7.94 1kn7A9 GLY 12 HA2 0.01 0.19 0.42 -0.51 4.01 4.12 1kn7A9 GLY 12 HA3 0.01 -0.01 0.26 -0.51 4.01 3.76 1kn7A9 CYS 13 H 0.01 0.21 -0.07 -0.55 8.50 8.10 1kn7A9 CYS 13 HA 0.01 0.09 0.64 -0.75 4.58 4.56 1kn7A9 CYS 13 HB2 0.01 0.04 -0.22 -0.04 2.97 2.75 1kn7A9 CYS 13 HB3 0.01 0.05 0.20 -0.04 2.97 3.18 1kn7A9 ASN 14 H 0.00 0.13 -0.13 -0.55 8.53 7.98 1kn7A9 ASN 14 HA 0.01 0.22 0.70 -0.75 4.76 4.94 1kn7A9 ASN 14 HB2 -0.00 -0.11 -0.03 -0.04 2.88 2.70 1kn7A9 ASN 14 HB3 0.01 0.15 0.05 -0.04 2.79 2.96 1kn7A9 ASN 14 HD21 0.01 0.06 0.06 -0.04 7.03 7.13 1kn7A9 ASN 14 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 1kn7A9 SER 15 H 0.02 -0.04 -0.67 -0.55 8.46 7.23 1kn7A9 SER 15 HA 0.04 -0.06 0.28 -0.75 4.49 4.00 1kn7A9 SER 15 HB2 0.04 0.28 0.13 -0.04 3.95 4.36 1kn7A9 SER 15 HB3 0.04 -0.00 0.04 -0.04 3.93 3.97 1kn7A9 HIS 16 H 0.07 0.01 0.01 -0.55 8.41 7.96 1kn7A9 HIS 16 HA -0.00 -0.07 0.35 -0.75 4.63 4.16 1kn7A9 HIS 16 HB2 0.00 -0.06 -0.02 -0.04 3.26 3.14 1kn7A9 HIS 16 HB3 0.00 0.20 -0.15 -0.04 3.20 3.21 1kn7A9 HIS 16 HD2 -0.00 -0.06 -0.01 -0.04 6.97 6.85 1kn7A9 HIS 16 HE1 0.02 -0.09 -0.00 -0.04 7.75 7.64 1kn7A9 MET 17 H -0.12 -0.05 -0.03 -0.55 8.47 7.73 1kn7A9 MET 17 HA -0.08 0.01 0.14 -0.75 4.52 3.84 1kn7A9 MET 17 HB2 -0.14 0.08 0.04 -0.04 2.15 2.09 1kn7A9 MET 17 HB3 -0.09 -0.13 0.06 -0.04 2.03 1.83 1kn7A9 MET 17 HG2 -0.26 -0.10 -0.04 -0.04 2.63 2.19 1kn7A9 MET 17 HG3 -0.25 0.15 -0.27 -0.04 2.56 2.15 1kn7A9 MET 17 HE3 -0.16 0.00 -0.04 -0.04 2.10 1.86 1kn7A9 PRO 18 HA -0.00 0.17 0.55 -0.51 4.44 4.64 1kn7A9 PRO 18 HB2 -0.16 0.08 -0.02 -0.04 2.28 2.14 1kn7A9 PRO 18 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 1kn7A9 PRO 18 HG2 -0.10 0.05 -0.01 -0.04 2.03 1.92 1kn7A9 PRO 18 HG3 -0.05 0.03 0.04 -0.04 2.03 2.01 1kn7A9 PRO 18 HD2 -0.11 0.01 0.13 -0.04 3.68 3.68 1kn7A9 PRO 18 HD3 -0.06 0.09 0.11 -0.04 3.65 3.75 1kn7A9 TYR 19 H 0.21 0.14 0.16 -0.55 8.29 8.25 1kn7A9 TYR 19 HA -0.12 -0.00 0.51 -0.75 4.56 4.19 1kn7A9 TYR 19 HB2 -0.03 -0.01 0.08 -0.04 3.06 3.05 1kn7A9 TYR 19 HB3 -0.01 0.04 0.16 -0.04 2.98 3.13 1kn7A9 TYR 19 HD2 -0.01 -0.00 -0.02 -0.04 7.15 7.08 1kn7A9 TYR 19 HE2 0.00 0.01 0.02 -0.04 6.85 6.84 1kn7A9 GLY 20 H -0.14 -0.02 0.08 -0.55 8.43 7.79 1kn7A9 GLY 20 HA2 -0.15 0.19 0.57 -0.51 4.01 4.12 1kn7A9 GLY 20 HA3 -0.21 0.06 0.34 -0.51 4.01 3.69 1kn7A9 TYR 21 H -0.39 0.26 0.08 -0.55 8.29 7.69 1kn7A9 TYR 21 HA 0.00 0.18 0.63 -0.75 4.56 4.62 1kn7A9 TYR 21 HB2 -0.01 -0.00 0.19 -0.04 3.06 3.19 1kn7A9 TYR 21 HB3 -0.02 0.08 0.09 -0.04 2.98 3.09 1kn7A9 TYR 21 HD2 -0.02 -0.01 0.01 -0.04 7.15 7.09 1kn7A9 TYR 21 HE2 -0.03 0.04 -0.02 -0.04 6.85 6.80 1kn7A9 ALA 22 H -0.11 0.17 -0.71 -0.55 8.40 7.20 1kn7A9 ALA 22 HA -0.09 0.15 0.46 -0.75 4.34 4.11 1kn7A9 ALA 22 HB3 -0.07 0.02 0.04 -0.04 1.41 1.36 1kn7A9 ALA 23 H 0.02 0.22 -0.04 -0.55 8.40 8.05 1kn7A9 ALA 23 HA 0.03 0.19 0.67 -0.75 4.34 4.47 1kn7A9 ALA 23 HB3 0.03 0.04 0.12 -0.04 1.41 1.55 1kn7A9 GLN 24 H 0.08 0.29 -1.05 -0.55 8.47 7.24 1kn7A9 GLN 24 HA 0.05 0.17 0.68 -0.75 4.36 4.50 1kn7A9 GLN 24 HB2 0.16 -0.15 0.09 -0.04 2.15 2.21 1kn7A9 GLN 24 HB3 0.12 0.08 0.04 -0.04 2.02 2.22 1kn7A9 GLN 24 HG2 0.07 0.04 0.04 -0.04 2.40 2.51 1kn7A9 GLN 24 HG3 0.04 -0.05 0.12 -0.04 2.39 2.45 1kn7A9 GLN 24 HE21 0.03 -0.05 0.04 -0.04 6.97 6.95 1kn7A9 GLN 24 HE22 0.03 0.05 -0.02 -0.04 7.69 7.71 1kn7A9 ALA 25 H 0.06 0.27 -0.34 -0.55 8.40 7.84 1kn7A9 ALA 25 HA 0.05 0.09 0.39 -0.75 4.34 4.11 1kn7A9 ALA 25 HB3 0.04 0.07 0.07 -0.04 1.41 1.55 1kn7A9 ARG 26 H 0.03 0.19 -0.60 -0.55 8.46 7.53 1kn7A9 ARG 26 HA 0.02 0.13 0.43 -0.75 4.34 4.17 1kn7A9 ARG 26 HB2 0.02 0.10 0.07 -0.04 1.90 2.05 1kn7A9 ARG 26 HB3 0.02 0.04 -0.08 -0.04 1.80 1.74 1kn7A9 ARG 26 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 1kn7A9 ARG 26 HG3 0.02 -0.00 0.05 -0.04 1.67 1.69 1kn7A9 ARG 26 HD2 0.02 0.04 0.02 -0.04 3.22 3.25 1kn7A9 ARG 26 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 1kn7A9 ALA 27 H 0.02 0.38 -0.22 -0.55 8.40 8.03 1kn7A9 ALA 27 HA 0.00 0.08 0.48 -0.75 4.34 4.15 1kn7A9 ALA 27 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 1kn7A9 ARG 28 H 0.02 0.27 -0.35 -0.55 8.46 7.85 1kn7A9 ARG 28 HA 0.01 0.06 0.31 -0.75 4.34 3.97 1kn7A9 ARG 28 HB2 0.04 -0.02 0.11 -0.04 1.90 1.98 1kn7A9 ARG 28 HB3 0.04 0.11 -0.01 -0.04 1.80 1.90 1kn7A9 ARG 28 HG2 0.09 -0.01 0.03 -0.04 1.67 1.74 1kn7A9 ARG 28 HG3 0.06 -0.01 0.01 -0.04 1.67 1.68 1kn7A9 ARG 28 HD2 0.05 0.01 -0.06 -0.04 3.22 3.18 1kn7A9 ARG 28 HD3 0.09 -0.01 -0.10 -0.04 3.22 3.17 1kn7A9 GLU 29 H 0.02 0.26 -0.49 -0.55 8.60 7.85 1kn7A9 GLU 29 HA 0.03 0.12 0.56 -0.75 4.29 4.24 1kn7A9 GLU 29 HB2 0.02 0.04 0.13 -0.04 2.09 2.23 1kn7A9 GLU 29 HB3 0.02 0.04 -0.01 -0.04 1.99 1.99 1kn7A9 GLU 29 HG2 0.02 -0.01 0.10 -0.04 2.34 2.41 1kn7A9 GLU 29 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 1kn7A9 ARG 30 H 0.01 0.20 -0.29 -0.55 8.46 7.82 1kn7A9 ARG 30 HA 0.00 0.15 0.74 -0.75 4.34 4.48 1kn7A9 ARG 30 HB2 0.00 0.02 0.20 -0.04 1.90 2.07 1kn7A9 ARG 30 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.75 1kn7A9 ARG 30 HG2 0.00 0.01 -0.01 -0.04 1.67 1.63 1kn7A9 ARG 30 HG3 0.00 0.00 0.00 -0.04 1.67 1.64 1kn7A9 ARG 30 HD2 -0.00 -0.01 0.05 -0.04 3.22 3.21 1kn7A9 ARG 30 HD3 0.00 0.00 0.03 -0.04 3.22 3.22 1kn7A9 GLU 31 H -0.01 0.71 -0.01 -0.55 8.60 8.74 1kn7A9 GLU 31 HA -0.05 0.11 0.69 -0.75 4.29 4.29 1kn7A9 GLU 31 HB2 -0.07 0.14 0.05 -0.04 2.09 2.16 1kn7A9 GLU 31 HB3 -0.18 -0.04 0.10 -0.04 1.99 1.83 1kn7A9 GLU 31 HG2 -0.07 -0.01 0.03 -0.04 2.34 2.24 1kn7A9 GLU 31 HG3 -0.04 -0.02 -0.06 -0.04 2.34 2.17 1kn7A9 ARG 32 H 0.01 0.20 -0.90 -0.55 8.46 7.22 1kn7A9 ARG 32 HA 0.17 0.12 0.35 -0.75 4.34 4.21 1kn7A9 ARG 32 HB2 0.05 -0.04 0.03 -0.04 1.90 1.90 1kn7A9 ARG 32 HB3 0.05 0.09 0.10 -0.04 1.80 2.00 1kn7A9 ARG 32 HG2 0.02 0.31 0.09 -0.04 1.67 2.05 1kn7A9 ARG 32 HG3 0.02 -0.17 -0.09 -0.04 1.67 1.38 1kn7A9 ARG 32 HD2 0.02 -0.06 -0.16 -0.04 3.22 2.97 1kn7A9 ARG 32 HD3 0.03 -0.03 -0.16 -0.04 3.22 3.02 1kn7A9 LEU 33 H 0.01 0.23 -0.34 -0.55 8.37 7.72 1kn7A9 LEU 33 HA 0.03 0.17 0.69 -0.75 4.35 4.49 1kn7A9 LEU 33 HB2 0.01 0.05 0.06 -0.04 1.64 1.72 1kn7A9 LEU 33 HB3 0.00 0.04 -0.02 -0.04 1.64 1.62 1kn7A9 LEU 33 HG 0.01 -0.01 0.09 -0.04 1.64 1.69 1kn7A9 LEU 33 HD13 0.02 0.01 -0.05 -0.04 0.93 0.86 1kn7A9 LEU 33 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1kn7A9 ALA 34 H -0.04 0.22 -0.50 -0.55 8.40 7.53 1kn7A9 ALA 34 HA -0.04 0.10 0.56 -0.75 4.34 4.21 1kn7A9 ALA 34 HB3 -0.10 -0.02 0.13 -0.04 1.41 1.38 1kn7A9 HIS 35 H 0.05 0.18 -0.79 -0.55 8.41 7.31 1kn7A9 HIS 35 HA -0.01 0.15 0.66 -0.75 4.63 4.68 1kn7A9 HIS 35 HB2 -0.01 0.27 0.07 -0.04 3.26 3.55 1kn7A9 HIS 35 HB3 -0.01 -0.04 0.05 -0.04 3.20 3.16 1kn7A9 HIS 35 HD2 -0.01 0.03 -0.01 -0.04 6.97 6.94 1kn7A9 HIS 35 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.63 1kn7A9 SER 36 H 0.05 0.30 -0.28 -0.55 8.46 7.99 1kn7A9 SER 36 HA 0.04 0.13 0.70 -0.75 4.49 4.61 1kn7A9 SER 36 HB2 0.03 0.02 0.11 -0.04 3.95 4.07 1kn7A9 SER 36 HB3 0.02 0.07 -0.01 -0.04 3.93 3.96 1kn7A9 ARG 37 H 0.01 0.09 -0.36 -0.55 8.46 7.65 1kn7A9 ARG 37 HA 0.00 0.22 0.60 -0.75 4.34 4.40 1kn7A9 ARG 37 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.87 1kn7A9 ARG 37 HB3 -0.02 0.04 0.03 -0.04 1.80 1.81 1kn7A9 ARG 37 HG2 -0.01 0.04 0.11 -0.04 1.67 1.77 1kn7A9 ARG 37 HG3 -0.00 0.02 0.03 -0.04 1.67 1.67 1kn7A9 ARG 37 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1kn7A9 ARG 37 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.17 1kn7A9 ALA 38 H 0.03 0.03 -0.86 -0.55 8.40 7.05 1kn7A9 ALA 38 HA 0.01 0.10 0.53 -0.75 4.34 4.22 1kn7A9 ALA 38 HB3 0.05 0.04 0.02 -0.04 1.41 1.48 1kn7A9 ALA 39 H 0.02 0.08 -0.06 -0.55 8.40 7.90 1kn7A9 ALA 39 HA 0.01 -0.03 0.34 -0.75 4.34 3.90 1kn7A9 ALA 39 HB3 0.01 0.01 0.01 -0.04 1.41 1.39 1kn7A9 ALA 40 H 0.00 -0.05 0.14 -0.55 8.40 7.95 1kn7A9 ALA 40 HA 0.00 0.30 0.63 -0.75 4.34 4.52 1kn7A9 ALA 40 HB3 0.00 -0.04 0.11 -0.04 1.41 1.44 1kn7A9 ALA 41 H 0.00 -0.03 0.12 -0.55 8.40 7.95 1kn7A9 ALA 41 HA 0.00 -0.07 0.31 -0.75 4.34 3.82 1kn7A9 ALA 41 HB3 0.00 0.06 -0.08 -0.04 1.41 1.35 1kn7A9 ALA 42 H 0.00 -0.04 0.08 -0.55 8.40 7.89 1kn7A9 ALA 42 HA -0.00 0.37 0.94 -0.75 4.34 4.90 1kn7A9 ALA 42 HB3 -0.00 0.03 0.01 -0.04 1.41 1.41 1kn7A9 ALA 43 H -0.00 0.10 0.16 -0.55 8.40 8.11 1kn7A9 ALA 43 HA -0.00 0.12 0.34 -0.75 4.34 4.05 1kn7A9 ALA 43 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 1kn7A9 VAL 44 H 0.00 -0.17 -0.83 -0.55 8.24 6.69 1kn7A9 VAL 44 HA 0.00 0.13 0.66 -0.75 4.13 4.17 1kn7A9 VAL 44 HB 0.00 -0.17 -0.09 -0.04 2.12 1.82 1kn7A9 VAL 44 HG13 0.00 0.05 -0.28 -0.04 0.97 0.70 1kn7A9 VAL 44 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 1kn7A9 ALA 45 H 0.00 -0.17 -0.45 -0.55 8.40 7.23 1kn7A9 ALA 45 HA 0.00 0.05 0.29 -0.75 4.34 3.93 1kn7A9 ALA 45 HB3 0.00 0.08 0.21 -0.04 1.41 1.66 1kn7A9 ALA 46 H 0.00 0.13 -0.22 -0.55 8.40 7.76 1kn7A9 ALA 46 HA 0.00 0.04 0.35 -0.75 4.34 3.98 1kn7A9 ALA 46 HB3 0.00 -0.04 -0.01 -0.04 1.41 1.33 1kn7A9 ALA 47 H 0.00 -0.05 -0.39 -0.55 8.40 7.41 1kn7A9 ALA 47 HA 0.00 -0.07 0.28 -0.75 4.34 3.79 1kn7A9 ALA 47 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 1kn7A9 THR 48 H 0.00 -0.03 0.09 -0.55 8.28 7.79 1kn7A9 THR 48 HA 0.00 -0.13 0.40 -0.75 4.39 3.91 1kn7A9 THR 48 HB 0.00 0.38 -0.08 -0.04 4.32 4.57 1kn7A9 THR 48 HG23 0.00 -0.06 -0.07 -0.04 1.22 1.06 1kn7A9 ALA 49 H 0.00 0.05 0.08 -0.55 8.40 7.99 1kn7A9 ALA 49 HA 0.00 0.18 0.29 -0.75 4.34 4.05 1kn7A9 ALA 49 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1kn7A9 ALA 50 H 0.00 -0.07 -0.71 -0.55 8.40 7.07 1kn7A9 ALA 50 HA 0.00 0.07 0.57 -0.75 4.34 4.23 1kn7A9 ALA 50 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 1kn7A9 VAL 51 H 0.00 0.39 -0.67 -0.55 8.24 7.41 1kn7A9 VAL 51 HA 0.00 0.03 0.67 -0.75 4.13 4.08 1kn7A9 VAL 51 HB 0.00 0.49 0.15 -0.04 2.12 2.72 1kn7A9 VAL 51 HG13 0.00 -0.05 0.10 -0.04 0.97 0.97 1kn7A9 VAL 51 HG23 0.00 -0.09 -0.14 -0.04 0.95 0.68 1kn7A9 GLU 52 H 0.00 0.06 0.04 -0.55 8.60 8.15 1kn7A9 GLU 52 HA 0.00 0.22 0.80 -0.75 4.29 4.56 1kn7A9 GLU 52 HB2 0.00 0.04 0.13 -0.04 2.09 2.21 1kn7A9 GLU 52 HB3 0.00 -0.03 0.00 -0.04 1.99 1.92 1kn7A9 GLU 52 HG2 0.00 -0.21 0.17 -0.04 2.34 2.26 1kn7A9 GLU 52 HG3 0.00 0.11 0.07 -0.04 2.34 2.48 1kn7A9 GLY 53 H 0.00 0.02 0.06 -0.55 8.43 7.96 1kn7A9 GLY 53 HA2 -0.00 0.01 0.31 -0.51 4.01 3.83 1kn7A9 GLY 53 HA3 -0.00 0.16 0.43 -0.51 4.01 4.09 1kn7A9 THR 54 H -0.00 0.07 0.14 -0.55 8.28 7.94 1kn7A9 THR 54 HA -0.00 -0.00 0.42 -0.75 4.39 4.05 1kn7A9 THR 54 HB -0.00 0.11 -0.15 -0.04 4.32 4.24 1kn7A9 THR 54 HG23 -0.00 -0.00 0.04 -0.04 1.22 1.22 1kn7A9 GLY 55 H -0.00 0.17 0.11 -0.55 8.43 8.17 1kn7A9 GLY 55 HA2 -0.00 0.14 0.64 -0.51 4.01 4.28 1kn7A9 GLY 55 HA3 0.00 0.08 0.21 -0.51 4.01 3.79 1kn7A9 GLY 56 H 0.00 0.18 0.06 -0.55 8.43 8.13 1kn7A9 GLY 56 HA2 0.00 0.01 0.40 -0.51 4.01 3.91 1kn7A9 GLY 56 HA3 0.00 0.12 0.51 -0.51 4.01 4.13 1kn7A9 SER 57 H 0.00 0.18 0.18 -0.55 8.46 8.27 1kn7A9 SER 57 HA 0.00 0.20 0.99 -0.75 4.49 4.92 1kn7A9 SER 57 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 1kn7A9 SER 57 HB3 0.00 0.10 0.00 -0.04 3.93 3.99 1kn7A9 GLY 58 H 0.00 0.08 0.07 -0.55 8.43 8.04 1kn7A9 GLY 58 HA2 0.01 0.24 0.81 -0.51 4.01 4.56 1kn7A9 GLY 58 HA3 0.01 -0.04 0.32 -0.51 4.01 3.79 1kn7A9 GLY 59 H 0.01 0.12 -0.02 -0.55 8.43 7.99 1kn7A9 GLY 59 HA2 0.01 -0.04 0.34 -0.51 4.01 3.81 1kn7A9 GLY 59 HA3 0.01 0.18 0.67 -0.51 4.01 4.36 1kn7A9 GLY 60 H 0.02 0.07 -0.01 -0.55 8.43 7.96 1kn7A9 GLY 60 HA2 0.01 0.11 0.36 -0.51 4.01 3.98 1kn7A9 GLY 60 HA3 0.03 0.12 0.56 -0.51 4.01 4.21 1kn7A9 PRO 61 HA 0.06 -0.01 0.59 -0.51 4.44 4.58 1kn7A9 PRO 61 HB2 0.01 0.18 -0.05 -0.04 2.28 2.38 1kn7A9 PRO 61 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 1kn7A9 PRO 61 HG2 -0.05 0.10 0.08 -0.04 2.03 2.12 1kn7A9 PRO 61 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 1kn7A9 PRO 61 HD2 -0.00 0.16 0.17 -0.04 3.68 3.97 1kn7A9 PRO 61 HD3 0.00 0.03 0.17 -0.04 3.65 3.81 1kn7A9 HIS 62 H 0.17 0.03 0.19 -0.55 8.41 8.25 1kn7A9 HIS 62 HA 0.05 0.18 0.63 -0.75 4.63 4.73 1kn7A9 HIS 62 HB2 0.04 0.06 0.08 -0.04 3.26 3.40 1kn7A9 HIS 62 HB3 0.06 -0.09 0.19 -0.04 3.20 3.31 1kn7A9 HIS 62 HD2 0.04 0.03 -0.01 -0.04 6.97 6.98 1kn7A9 HIS 62 HE1 0.06 -0.01 -0.04 -0.04 7.75 7.72 1kn7A9 HIS 63 H 0.29 -0.01 0.10 -0.55 8.41 8.24 1kn7A9 HIS 63 HA 0.06 -0.05 0.34 -0.75 4.63 4.23 1kn7A9 HIS 63 HB2 0.09 -0.03 0.11 -0.04 3.26 3.40 1kn7A9 HIS 63 HB3 0.04 -0.04 0.10 -0.04 3.20 3.25 1kn7A9 HIS 63 HD2 0.06 -0.06 -0.07 -0.04 6.97 6.86 1kn7A9 HIS 63 HE1 -0.01 -0.06 -0.11 -0.04 7.75 7.53 1kn7A9 HIS 64 H -0.16 -0.06 0.19 -0.55 8.41 7.82 1kn7A9 HIS 64 HA -0.23 0.18 0.88 -0.75 4.63 4.71 1kn7A9 HIS 64 HB2 -0.16 0.26 -0.04 -0.04 3.26 3.28 1kn7A9 HIS 64 HB3 -0.13 -0.15 0.14 -0.04 3.20 3.02 1kn7A9 HIS 64 HD2 -0.08 -0.03 -0.14 -0.04 6.97 6.68 1kn7A9 HIS 64 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.64 1kn7A9 HIS 65 H 0.04 0.00 0.16 -0.55 8.41 8.07 1kn7A9 HIS 65 HA -0.07 -0.02 0.36 -0.75 4.63 4.15 1kn7A9 HIS 65 HB2 -0.05 -0.05 0.16 -0.04 3.26 3.28 1kn7A9 HIS 65 HB3 -0.02 -0.00 0.03 -0.04 3.20 3.16 1kn7A9 HIS 65 HD2 0.01 -0.07 -0.03 -0.04 6.97 6.83 1kn7A9 HIS 65 HE1 -0.03 -0.03 0.04 -0.04 7.75 7.69 1kn7A9 GLN 66 H -0.19 0.00 0.17 -0.55 8.47 7.90 1kn7A9 GLN 66 HA -0.09 0.10 0.44 -0.75 4.36 4.06 1kn7A9 GLN 66 HB2 -0.09 -0.08 0.17 -0.04 2.15 2.11 1kn7A9 GLN 66 HB3 -0.07 -0.03 0.16 -0.04 2.02 2.04 1kn7A9 GLN 66 HG2 -0.31 -0.11 0.09 -0.04 2.40 2.03 1kn7A9 GLN 66 HG3 -0.34 0.38 -0.17 -0.04 2.39 2.21 1kn7A9 GLN 66 HE21 0.03 -0.04 0.04 -0.04 6.97 6.97 1kn7A9 GLN 66 HE22 0.00 -0.03 0.03 -0.04 7.69 7.65 1kn7A9 THR 67 H -0.04 0.02 0.14 -0.55 8.28 7.85 1kn7A9 THR 67 HA 0.02 0.03 0.31 -0.75 4.39 4.00 1kn7A9 THR 67 HB -0.03 0.01 0.03 -0.04 4.32 4.29 1kn7A9 THR 67 HG23 -0.01 -0.02 0.06 -0.04 1.22 1.21 1kn7A9 ARG 68 H -0.02 0.03 0.09 -0.55 8.46 8.01 1kn7A9 ARG 68 HA -0.02 -0.07 0.39 -0.75 4.34 3.88 1kn7A9 ARG 68 HB2 -0.03 -0.06 -0.12 -0.04 1.90 1.64 1kn7A9 ARG 68 HB3 -0.06 0.24 0.16 -0.04 1.80 2.10 1kn7A9 ARG 68 HG2 -0.04 -0.01 -0.16 -0.04 1.67 1.42 1kn7A9 ARG 68 HG3 -0.02 -0.03 0.01 -0.04 1.67 1.58 1kn7A9 ARG 68 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1kn7A9 ARG 68 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1kn7A9 GLY 69 H 0.01 0.07 -0.05 -0.55 8.43 7.92 1kn7A9 GLY 69 HA2 0.06 0.16 0.60 -0.51 4.01 4.31 1kn7A9 GLY 69 HA3 0.13 0.06 0.28 -0.51 4.01 3.96 1kn7A9 ALA 70 H -0.04 0.29 0.01 -0.55 8.40 8.12 1kn7A9 ALA 70 HA 0.07 0.12 0.70 -0.75 4.34 4.47 1kn7A9 ALA 70 HB3 0.03 0.03 -0.05 -0.04 1.41 1.37 1kn7A9 TYR 71 H 0.20 0.16 0.11 -0.55 8.29 8.22 1kn7A9 TYR 71 HA 0.03 0.13 0.71 -0.75 4.56 4.68 1kn7A9 TYR 71 HB2 0.02 -0.01 0.13 -0.04 3.06 3.16 1kn7A9 TYR 71 HB3 0.02 0.03 -0.10 -0.04 2.98 2.89 1kn7A9 TYR 71 HD2 0.02 0.00 -0.03 -0.04 7.15 7.10 1kn7A9 TYR 71 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1kn7A9 SER 72 H 0.13 0.21 0.14 -0.55 8.46 8.39 1kn7A9 SER 72 HA 0.09 0.17 0.96 -0.75 4.49 4.95 1kn7A9 SER 72 HB2 0.05 0.01 0.18 -0.04 3.95 4.15 1kn7A9 SER 72 HB3 0.06 0.01 0.03 -0.04 3.93 3.98 1kn7A9 SER 73 H 0.11 0.21 -0.07 -0.55 8.46 8.17 1kn7A9 SER 73 HA 0.07 0.11 0.55 -0.75 4.49 4.47 1kn7A9 SER 73 HB2 0.07 -0.06 -0.19 -0.04 3.95 3.73 1kn7A9 SER 73 HB3 0.05 -0.00 0.10 -0.04 3.93 4.04 1kn7A9 HIS 74 H 0.08 0.32 0.09 -0.55 8.41 8.36 1kn7A9 HIS 74 HA 0.01 0.10 0.47 -0.75 4.63 4.46 1kn7A9 HIS 74 HB2 0.01 0.20 0.08 -0.04 3.26 3.52 1kn7A9 HIS 74 HB3 0.02 -0.06 -0.13 -0.04 3.20 2.98 1kn7A9 HIS 74 HD2 0.01 -0.01 -0.13 -0.04 6.97 6.80 1kn7A9 HIS 74 HE1 0.01 0.02 0.01 -0.04 7.75 7.74 1kn7A9 ASP 75 H -0.51 0.15 0.05 -0.55 8.40 7.55 1kn7A9 ASP 75 HA -0.28 0.07 0.20 -0.75 4.63 3.87 1kn7A9 ASP 75 HB2 -0.88 -0.03 -0.14 -0.04 2.71 1.62 1kn7A9 ASP 75 HB3 -0.23 0.13 0.00 -0.04 2.70 2.56