============================================================================= 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 -43.547 2.522 16.410 -99.200 -91.000 TYR 19 0.840 -45.471 -0.843 7.308 -99.200 -91.000 TYR 21 0.840 -40.829 -0.707 5.680 -99.200 -91.000 HIS 35 0.900 -18.048 7.278 8.584 -99.200 -91.000 HIS 62 0.900 -2.701 33.943 15.497 -99.200 -91.000 HIS 63 0.900 3.098 38.299 14.872 -99.200 -91.000 HIS 64 0.900 -0.172 32.630 21.040 -99.200 -91.000 HIS 65 0.900 -2.174 37.829 23.937 -99.200 -91.000 TYR 71 0.840 4.475 55.238 32.002 -99.200 -91.000 HIS 74 0.900 6.994 62.415 35.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kn7A20 MET 1 H 0.00 0.00 0.10 -0.55 8.47 8.03 1kn7A20 MET 1 HA 0.00 -0.05 0.17 -0.75 4.52 3.89 1kn7A20 MET 1 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 1kn7A20 MET 1 HB3 0.00 -0.03 -0.15 -0.04 2.03 1.81 1kn7A20 MET 1 HG2 0.00 0.11 -0.06 -0.04 2.63 2.63 1kn7A20 MET 1 HG3 0.00 -0.11 0.07 -0.04 2.56 2.48 1kn7A20 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.08 1kn7A20 GLU 2 H 0.00 0.16 0.02 -0.55 8.60 8.24 1kn7A20 GLU 2 HA 0.00 0.16 0.86 -0.75 4.29 4.56 1kn7A20 GLU 2 HB2 0.00 -0.03 0.14 -0.04 2.09 2.15 1kn7A20 GLU 2 HB3 0.00 0.02 0.18 -0.04 1.99 2.15 1kn7A20 GLU 2 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 1kn7A20 GLU 2 HG3 0.00 0.01 0.01 -0.04 2.34 2.33 1kn7A20 VAL 3 H 0.00 0.23 -0.16 -0.55 8.24 7.76 1kn7A20 VAL 3 HA 0.00 0.01 0.25 -0.75 4.13 3.64 1kn7A20 VAL 3 HB 0.00 -0.04 -0.24 -0.04 2.12 1.80 1kn7A20 VAL 3 HG13 0.00 0.07 -0.14 -0.04 0.97 0.86 1kn7A20 VAL 3 HG23 0.00 -0.00 0.06 -0.04 0.95 0.97 1kn7A20 ALA 4 H 0.00 0.09 0.11 -0.55 8.40 8.05 1kn7A20 ALA 4 HA 0.00 0.06 0.62 -0.75 4.34 4.27 1kn7A20 ALA 4 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1kn7A20 MET 5 H 0.00 0.08 0.15 -0.55 8.47 8.16 1kn7A20 MET 5 HA 0.00 0.05 0.39 -0.75 4.52 4.20 1kn7A20 MET 5 HB2 0.00 0.11 0.06 -0.04 2.15 2.28 1kn7A20 MET 5 HB3 0.00 0.00 0.13 -0.04 2.03 2.12 1kn7A20 MET 5 HG2 0.00 -0.09 0.02 -0.04 2.63 2.52 1kn7A20 MET 5 HG3 0.00 0.07 -0.05 -0.04 2.56 2.54 1kn7A20 MET 5 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 1kn7A20 VAL 6 H 0.00 0.07 0.17 -0.55 8.24 7.93 1kn7A20 VAL 6 HA 0.00 0.10 0.54 -0.75 4.13 4.02 1kn7A20 VAL 6 HB 0.00 0.02 0.04 -0.04 2.12 2.14 1kn7A20 VAL 6 HG13 0.00 -0.00 0.07 -0.04 0.97 1.00 1kn7A20 VAL 6 HG23 0.00 0.03 0.05 -0.04 0.95 0.99 1kn7A20 SER 7 H 0.00 0.07 0.11 -0.55 8.46 8.10 1kn7A20 SER 7 HA 0.01 -0.02 0.36 -0.75 4.49 4.08 1kn7A20 SER 7 HB2 0.00 -0.06 -0.25 -0.04 3.95 3.60 1kn7A20 SER 7 HB3 0.00 0.10 0.20 -0.04 3.93 4.20 1kn7A20 ALA 8 H 0.01 0.06 0.02 -0.55 8.40 7.93 1kn7A20 ALA 8 HA 0.00 0.13 0.41 -0.75 4.34 4.13 1kn7A20 ALA 8 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1kn7A20 GLU 9 H 0.00 0.48 0.32 -0.55 8.60 8.85 1kn7A20 GLU 9 HA 0.00 0.10 0.51 -0.75 4.29 4.14 1kn7A20 GLU 9 HB2 0.00 0.07 -0.42 -0.04 2.09 1.71 1kn7A20 GLU 9 HB3 0.00 0.07 -0.15 -0.04 1.99 1.87 1kn7A20 GLU 9 HG2 -0.01 -0.18 -0.11 -0.04 2.34 2.00 1kn7A20 GLU 9 HG3 -0.00 -0.05 -0.09 -0.04 2.34 2.15 1kn7A20 SER 10 H -0.01 -0.06 0.01 -0.55 8.46 7.85 1kn7A20 SER 10 HA -0.00 0.22 0.74 -0.75 4.49 4.70 1kn7A20 SER 10 HB2 -0.00 -0.03 -0.22 -0.04 3.95 3.66 1kn7A20 SER 10 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.88 1kn7A20 SER 11 H -0.01 0.12 -0.08 -0.55 8.46 7.95 1kn7A20 SER 11 HA -0.01 0.09 0.53 -0.75 4.49 4.34 1kn7A20 SER 11 HB2 -0.01 0.02 0.05 -0.04 3.95 3.97 1kn7A20 SER 11 HB3 -0.01 0.17 0.01 -0.04 3.93 4.05 1kn7A20 GLY 12 H -0.02 0.13 0.04 -0.55 8.43 8.04 1kn7A20 GLY 12 HA2 -0.05 0.01 0.34 -0.51 4.01 3.80 1kn7A20 GLY 12 HA3 -0.04 0.14 0.45 -0.51 4.01 4.05 1kn7A20 CYS 13 H -0.02 0.08 -0.10 -0.55 8.50 7.91 1kn7A20 CYS 13 HA -0.01 0.12 0.51 -0.75 4.58 4.45 1kn7A20 CYS 13 HB2 -0.01 0.03 -0.44 -0.04 2.97 2.51 1kn7A20 CYS 13 HB3 -0.00 0.00 0.12 -0.04 2.97 3.05 1kn7A20 ASN 14 H -0.02 0.18 -0.03 -0.55 8.53 8.11 1kn7A20 ASN 14 HA 0.02 0.33 0.84 -0.75 4.76 5.20 1kn7A20 ASN 14 HB2 -0.01 -0.08 0.06 -0.04 2.88 2.80 1kn7A20 ASN 14 HB3 0.09 0.10 0.14 -0.04 2.79 3.08 1kn7A20 ASN 14 HD21 0.05 0.02 0.04 -0.04 7.03 7.10 1kn7A20 ASN 14 HD22 0.02 0.00 0.01 -0.04 7.74 7.73 1kn7A20 SER 15 H 0.04 -0.00 -0.52 -0.55 8.46 7.44 1kn7A20 SER 15 HA 0.05 -0.03 0.30 -0.75 4.49 4.06 1kn7A20 SER 15 HB2 0.04 0.23 -0.06 -0.04 3.95 4.13 1kn7A20 SER 15 HB3 0.03 -0.05 0.07 -0.04 3.93 3.95 1kn7A20 HIS 16 H 0.11 0.13 -0.07 -0.55 8.41 8.04 1kn7A20 HIS 16 HA 0.00 0.24 0.85 -0.75 4.63 4.97 1kn7A20 HIS 16 HB2 -0.02 -0.13 -0.07 -0.04 3.26 3.01 1kn7A20 HIS 16 HB3 -0.03 0.07 0.12 -0.04 3.20 3.31 1kn7A20 HIS 16 HD2 -0.00 0.18 -0.37 -0.04 6.97 6.73 1kn7A20 HIS 16 HE1 -0.02 -0.05 -0.04 -0.04 7.75 7.59 1kn7A20 MET 17 H 0.00 0.13 -0.11 -0.55 8.47 7.95 1kn7A20 MET 17 HA 0.02 0.06 0.48 -0.75 4.52 4.33 1kn7A20 MET 17 HB2 0.00 -0.02 0.11 -0.04 2.15 2.20 1kn7A20 MET 17 HB3 0.01 0.01 -0.02 -0.04 2.03 1.99 1kn7A20 MET 17 HG2 0.02 -0.04 0.01 -0.04 2.63 2.57 1kn7A20 MET 17 HG3 0.01 0.00 0.01 -0.04 2.56 2.54 1kn7A20 MET 17 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 1kn7A20 PRO 18 HA 0.06 0.09 0.51 -0.51 4.44 4.59 1kn7A20 PRO 18 HB2 0.04 0.00 0.05 -0.04 2.28 2.33 1kn7A20 PRO 18 HB3 0.03 0.02 0.10 -0.04 2.02 2.12 1kn7A20 PRO 18 HG2 -0.08 0.06 0.02 -0.04 2.03 1.99 1kn7A20 PRO 18 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 1kn7A20 PRO 18 HD2 -0.10 0.04 0.05 -0.04 3.68 3.63 1kn7A20 PRO 18 HD3 -0.02 0.07 0.16 -0.04 3.65 3.81 1kn7A20 TYR 19 H 0.23 0.06 0.14 -0.55 8.29 8.16 1kn7A20 TYR 19 HA 0.03 0.18 0.36 -0.75 4.56 4.38 1kn7A20 TYR 19 HB2 0.12 0.08 0.18 -0.04 3.06 3.40 1kn7A20 TYR 19 HB3 0.21 -0.18 0.04 -0.04 2.98 3.01 1kn7A20 TYR 19 HD2 -0.16 -0.06 0.05 -0.04 7.15 6.94 1kn7A20 TYR 19 HE2 -0.20 0.05 0.02 -0.04 6.85 6.68 1kn7A20 GLY 20 H -0.53 0.20 0.16 -0.55 8.43 7.71 1kn7A20 GLY 20 HA2 0.04 0.18 0.42 -0.51 4.01 4.14 1kn7A20 GLY 20 HA3 -0.10 0.09 0.34 -0.51 4.01 3.83 1kn7A20 TYR 21 H 0.39 0.03 -0.61 -0.55 8.29 7.54 1kn7A20 TYR 21 HA 0.10 0.13 0.39 -0.75 4.56 4.42 1kn7A20 TYR 21 HB2 0.13 -0.04 -0.02 -0.04 3.06 3.09 1kn7A20 TYR 21 HB3 0.04 0.05 -0.03 -0.04 2.98 3.00 1kn7A20 TYR 21 HD2 -0.14 -0.02 0.03 -0.04 7.15 6.99 1kn7A20 TYR 21 HE2 -0.26 0.03 0.00 -0.04 6.85 6.58 1kn7A20 ALA 22 H 0.10 0.44 -0.50 -0.55 8.40 7.89 1kn7A20 ALA 22 HA 0.05 0.10 0.52 -0.75 4.34 4.26 1kn7A20 ALA 22 HB3 -0.05 0.09 0.05 -0.04 1.41 1.45 1kn7A20 ALA 23 H 0.08 0.41 -0.67 -0.55 8.40 7.67 1kn7A20 ALA 23 HA 0.06 0.14 0.66 -0.75 4.34 4.44 1kn7A20 ALA 23 HB3 0.09 0.03 0.13 -0.04 1.41 1.62 1kn7A20 GLN 24 H 0.06 0.25 -0.63 -0.55 8.47 7.61 1kn7A20 GLN 24 HA 0.05 0.16 0.70 -0.75 4.36 4.52 1kn7A20 GLN 24 HB2 0.06 0.10 0.06 -0.04 2.15 2.33 1kn7A20 GLN 24 HB3 0.05 -0.05 0.14 -0.04 2.02 2.11 1kn7A20 GLN 24 HG2 0.14 0.15 0.03 -0.04 2.40 2.69 1kn7A20 GLN 24 HG3 0.12 0.00 0.06 -0.04 2.39 2.53 1kn7A20 GLN 24 HE21 0.06 -0.02 0.06 -0.04 6.97 7.03 1kn7A20 GLN 24 HE22 0.05 0.02 0.02 -0.04 7.69 7.74 1kn7A20 ALA 25 H 0.03 0.30 -0.32 -0.55 8.40 7.87 1kn7A20 ALA 25 HA 0.02 0.07 0.39 -0.75 4.34 4.06 1kn7A20 ALA 25 HB3 0.02 0.07 0.07 -0.04 1.41 1.53 1kn7A20 ARG 26 H 0.03 0.21 -0.59 -0.55 8.46 7.56 1kn7A20 ARG 26 HA 0.02 0.12 0.44 -0.75 4.34 4.17 1kn7A20 ARG 26 HB2 0.03 0.10 0.07 -0.04 1.90 2.06 1kn7A20 ARG 26 HB3 0.02 0.04 -0.06 -0.04 1.80 1.76 1kn7A20 ARG 26 HG2 0.02 0.02 -0.00 -0.04 1.67 1.67 1kn7A20 ARG 26 HG3 0.02 -0.03 0.09 -0.04 1.67 1.71 1kn7A20 ARG 26 HD2 0.02 0.04 0.01 -0.04 3.22 3.25 1kn7A20 ARG 26 HD3 0.02 0.01 0.00 -0.04 3.22 3.21 1kn7A20 ALA 27 H 0.03 0.39 -0.22 -0.55 8.40 8.05 1kn7A20 ALA 27 HA 0.02 0.07 0.49 -0.75 4.34 4.17 1kn7A20 ALA 27 HB3 0.03 0.03 0.11 -0.04 1.41 1.53 1kn7A20 ARG 28 H 0.02 0.29 -0.33 -0.55 8.46 7.88 1kn7A20 ARG 28 HA 0.01 0.05 0.37 -0.75 4.34 4.02 1kn7A20 ARG 28 HB2 0.01 0.01 0.14 -0.04 1.90 2.02 1kn7A20 ARG 28 HB3 0.01 0.08 -0.03 -0.04 1.80 1.82 1kn7A20 ARG 28 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 1kn7A20 ARG 28 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.68 1kn7A20 ARG 28 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 1kn7A20 ARG 28 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1kn7A20 GLU 29 H 0.01 0.28 -0.47 -0.55 8.60 7.88 1kn7A20 GLU 29 HA 0.00 0.12 0.58 -0.75 4.29 4.24 1kn7A20 GLU 29 HB2 0.01 0.14 0.14 -0.04 2.09 2.34 1kn7A20 GLU 29 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 1kn7A20 GLU 29 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 1kn7A20 GLU 29 HG3 0.01 -0.00 -0.02 -0.04 2.34 2.28 1kn7A20 ARG 30 H 0.01 0.21 -0.27 -0.55 8.46 7.86 1kn7A20 ARG 30 HA 0.01 0.15 0.72 -0.75 4.34 4.47 1kn7A20 ARG 30 HB2 0.02 0.03 0.20 -0.04 1.90 2.10 1kn7A20 ARG 30 HB3 0.02 -0.02 -0.00 -0.04 1.80 1.75 1kn7A20 ARG 30 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 1kn7A20 ARG 30 HG3 0.01 0.01 0.01 -0.04 1.67 1.67 1kn7A20 ARG 30 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.11 1kn7A20 ARG 30 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.14 1kn7A20 GLU 31 H 0.02 0.72 0.03 -0.55 8.60 8.81 1kn7A20 GLU 31 HA 0.03 0.03 0.44 -0.75 4.29 4.04 1kn7A20 GLU 31 HB2 0.02 0.19 0.13 -0.04 2.09 2.38 1kn7A20 GLU 31 HB3 0.02 0.02 -0.06 -0.04 1.99 1.93 1kn7A20 GLU 31 HG2 0.04 -0.02 0.02 -0.04 2.34 2.34 1kn7A20 GLU 31 HG3 0.03 -0.02 0.03 -0.04 2.34 2.34 1kn7A20 ARG 32 H 0.01 0.25 -0.57 -0.55 8.46 7.60 1kn7A20 ARG 32 HA -0.01 0.06 0.33 -0.75 4.34 3.97 1kn7A20 ARG 32 HB2 -0.01 0.11 0.10 -0.04 1.90 2.07 1kn7A20 ARG 32 HB3 0.01 0.10 -0.03 -0.04 1.80 1.84 1kn7A20 ARG 32 HG2 -0.03 -0.04 0.11 -0.04 1.67 1.67 1kn7A20 ARG 32 HG3 -0.02 0.00 0.04 -0.04 1.67 1.65 1kn7A20 ARG 32 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.17 1kn7A20 ARG 32 HD3 0.01 -0.02 -0.22 -0.04 3.22 2.95 1kn7A20 LEU 33 H 0.03 0.37 -0.49 -0.55 8.37 7.73 1kn7A20 LEU 33 HA 0.04 0.14 0.71 -0.75 4.35 4.48 1kn7A20 LEU 33 HB2 0.02 0.07 0.11 -0.04 1.64 1.80 1kn7A20 LEU 33 HB3 0.02 0.02 0.03 -0.04 1.64 1.67 1kn7A20 LEU 33 HG 0.02 -0.03 0.11 -0.04 1.64 1.70 1kn7A20 LEU 33 HD13 0.01 0.00 -0.01 -0.04 0.93 0.90 1kn7A20 LEU 33 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 1kn7A20 ALA 34 H 0.05 0.30 -0.41 -0.55 8.40 7.80 1kn7A20 ALA 34 HA 0.03 0.06 0.58 -0.75 4.34 4.26 1kn7A20 ALA 34 HB3 0.04 0.04 0.14 -0.04 1.41 1.59 1kn7A20 HIS 35 H 0.13 0.22 -0.77 -0.55 8.41 7.44 1kn7A20 HIS 35 HA 0.00 0.13 0.67 -0.75 4.63 4.68 1kn7A20 HIS 35 HB2 0.00 0.11 0.05 -0.04 3.26 3.38 1kn7A20 HIS 35 HB3 0.00 0.07 0.00 -0.04 3.20 3.23 1kn7A20 HIS 35 HD2 0.00 0.01 -0.02 -0.04 6.97 6.92 1kn7A20 HIS 35 HE1 0.00 0.00 0.02 -0.04 7.75 7.72 1kn7A20 SER 36 H 0.05 0.34 -0.26 -0.55 8.46 8.05 1kn7A20 SER 36 HA 0.00 0.17 0.73 -0.75 4.49 4.63 1kn7A20 SER 36 HB2 0.03 0.02 0.10 -0.04 3.95 4.07 1kn7A20 SER 36 HB3 0.02 0.12 0.07 -0.04 3.93 4.10 1kn7A20 ARG 37 H -0.00 0.17 -0.33 -0.55 8.46 7.75 1kn7A20 ARG 37 HA -0.01 0.18 0.62 -0.75 4.34 4.38 1kn7A20 ARG 37 HB2 0.00 0.03 0.09 -0.04 1.90 1.98 1kn7A20 ARG 37 HB3 -0.01 0.05 0.05 -0.04 1.80 1.85 1kn7A20 ARG 37 HG2 -0.00 -0.02 0.08 -0.04 1.67 1.69 1kn7A20 ARG 37 HG3 -0.00 0.01 0.09 -0.04 1.67 1.72 1kn7A20 ARG 37 HD2 0.01 0.02 0.01 -0.04 3.22 3.21 1kn7A20 ARG 37 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 1kn7A20 ALA 38 H -0.07 0.17 -0.82 -0.55 8.40 7.13 1kn7A20 ALA 38 HA -0.06 0.06 0.66 -0.75 4.34 4.24 1kn7A20 ALA 38 HB3 -0.18 0.08 0.04 -0.04 1.41 1.30 1kn7A20 ALA 39 H -0.07 0.21 -0.08 -0.55 8.40 7.91 1kn7A20 ALA 39 HA -0.04 0.04 0.28 -0.75 4.34 3.86 1kn7A20 ALA 39 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 1kn7A20 ALA 40 H -0.03 -0.05 -1.06 -0.55 8.40 6.72 1kn7A20 ALA 40 HA -0.01 0.05 0.27 -0.75 4.34 3.89 1kn7A20 ALA 40 HB3 -0.01 0.08 -0.03 -0.04 1.41 1.41 1kn7A20 ALA 41 H -0.02 0.08 -0.10 -0.55 8.40 7.82 1kn7A20 ALA 41 HA -0.01 -0.02 0.26 -0.75 4.34 3.82 1kn7A20 ALA 41 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1kn7A20 ALA 42 H -0.02 0.20 0.18 -0.55 8.40 8.21 1kn7A20 ALA 42 HA -0.01 0.31 1.05 -0.75 4.34 4.94 1kn7A20 ALA 42 HB3 -0.01 0.06 0.14 -0.04 1.41 1.55 1kn7A20 ALA 43 H -0.02 0.23 0.20 -0.55 8.40 8.27 1kn7A20 ALA 43 HA -0.01 0.11 0.37 -0.75 4.34 4.06 1kn7A20 ALA 43 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1kn7A20 VAL 44 H -0.01 -0.09 -0.71 -0.55 8.24 6.87 1kn7A20 VAL 44 HA -0.01 0.21 0.61 -0.75 4.13 4.18 1kn7A20 VAL 44 HB -0.01 -0.04 -0.05 -0.04 2.12 1.97 1kn7A20 VAL 44 HG13 -0.01 0.04 -0.27 -0.04 0.97 0.70 1kn7A20 VAL 44 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.83 1kn7A20 ALA 45 H -0.01 0.07 -0.36 -0.55 8.40 7.55 1kn7A20 ALA 45 HA -0.00 0.00 0.31 -0.75 4.34 3.90 1kn7A20 ALA 45 HB3 -0.00 0.00 0.14 -0.04 1.41 1.51 1kn7A20 ALA 46 H -0.00 0.19 -0.59 -0.55 8.40 7.45 1kn7A20 ALA 46 HA -0.00 0.14 0.64 -0.75 4.34 4.37 1kn7A20 ALA 46 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.36 1kn7A20 ALA 47 H -0.00 0.02 -0.32 -0.55 8.40 7.55 1kn7A20 ALA 47 HA -0.00 0.12 0.63 -0.75 4.34 4.33 1kn7A20 ALA 47 HB3 -0.00 -0.01 0.15 -0.04 1.41 1.50 1kn7A20 THR 48 H -0.00 0.09 -0.94 -0.55 8.28 6.88 1kn7A20 THR 48 HA -0.00 -0.01 0.26 -0.75 4.39 3.88 1kn7A20 THR 48 HB -0.00 0.03 -0.27 -0.04 4.32 4.03 1kn7A20 THR 48 HG23 -0.00 -0.02 -0.11 -0.04 1.22 1.05 1kn7A20 ALA 49 H -0.00 0.08 -0.14 -0.55 8.40 7.79 1kn7A20 ALA 49 HA -0.01 -0.01 0.27 -0.75 4.34 3.84 1kn7A20 ALA 49 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 1kn7A20 ALA 50 H -0.00 0.13 0.20 -0.55 8.40 8.18 1kn7A20 ALA 50 HA -0.00 0.14 0.60 -0.75 4.34 4.33 1kn7A20 ALA 50 HB3 -0.00 0.01 0.18 -0.04 1.41 1.55 1kn7A20 VAL 51 H -0.00 0.40 -0.65 -0.55 8.24 7.44 1kn7A20 VAL 51 HA -0.00 0.03 0.25 -0.75 4.13 3.64 1kn7A20 VAL 51 HB -0.00 -0.00 -0.01 -0.04 2.12 2.06 1kn7A20 VAL 51 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.72 1kn7A20 VAL 51 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.95 1kn7A20 GLU 52 H -0.00 -0.05 -0.25 -0.55 8.60 7.75 1kn7A20 GLU 52 HA -0.00 0.22 0.68 -0.75 4.29 4.43 1kn7A20 GLU 52 HB2 -0.00 -0.04 -0.07 -0.04 2.09 1.93 1kn7A20 GLU 52 HB3 -0.01 -0.02 -0.07 -0.04 1.99 1.86 1kn7A20 GLU 52 HG2 -0.00 -0.11 0.08 -0.04 2.34 2.27 1kn7A20 GLU 52 HG3 -0.00 0.05 -0.01 -0.04 2.34 2.34 1kn7A20 GLY 53 H -0.00 0.10 -0.01 -0.55 8.43 7.97 1kn7A20 GLY 53 HA2 -0.00 0.00 0.36 -0.51 4.01 3.86 1kn7A20 GLY 53 HA3 -0.00 0.14 0.53 -0.51 4.01 4.16 1kn7A20 THR 54 H -0.00 0.21 0.20 -0.55 8.28 8.14 1kn7A20 THR 54 HA -0.00 0.19 0.80 -0.75 4.39 4.63 1kn7A20 THR 54 HB -0.00 0.05 0.16 -0.04 4.32 4.48 1kn7A20 THR 54 HG23 -0.00 -0.04 -0.22 -0.04 1.22 0.92 1kn7A20 GLY 55 H -0.00 0.25 0.21 -0.55 8.43 8.34 1kn7A20 GLY 55 HA2 0.00 0.14 0.65 -0.51 4.01 4.29 1kn7A20 GLY 55 HA3 0.00 0.04 0.34 -0.51 4.01 3.87 1kn7A20 GLY 56 H 0.00 0.33 0.25 -0.55 8.43 8.46 1kn7A20 GLY 56 HA2 0.00 0.07 0.44 -0.51 4.01 4.01 1kn7A20 GLY 56 HA3 0.00 0.08 0.40 -0.51 4.01 3.98 1kn7A20 SER 57 H 0.00 0.33 0.25 -0.55 8.46 8.50 1kn7A20 SER 57 HA 0.00 0.11 0.55 -0.75 4.49 4.40 1kn7A20 SER 57 HB2 0.00 -0.04 -0.08 -0.04 3.95 3.79 1kn7A20 SER 57 HB3 0.00 0.05 0.14 -0.04 3.93 4.08 1kn7A20 GLY 58 H 0.00 0.24 0.21 -0.55 8.43 8.34 1kn7A20 GLY 58 HA2 0.00 0.17 0.71 -0.51 4.01 4.37 1kn7A20 GLY 58 HA3 0.00 0.04 0.34 -0.51 4.01 3.88 1kn7A20 GLY 59 H 0.00 0.34 0.23 -0.55 8.43 8.45 1kn7A20 GLY 59 HA2 0.01 0.06 0.30 -0.51 4.01 3.86 1kn7A20 GLY 59 HA3 0.00 0.07 0.52 -0.51 4.01 4.09 1kn7A20 GLY 60 H -0.00 0.09 0.06 -0.55 8.43 8.03 1kn7A20 GLY 60 HA2 -0.01 0.03 0.39 -0.51 4.01 3.91 1kn7A20 GLY 60 HA3 -0.00 0.19 0.93 -0.51 4.01 4.62 1kn7A20 PRO 61 HA 0.01 0.12 0.55 -0.51 4.44 4.60 1kn7A20 PRO 61 HB2 -0.18 0.08 0.03 -0.04 2.28 2.17 1kn7A20 PRO 61 HB3 -0.09 0.03 0.12 -0.04 2.02 2.03 1kn7A20 PRO 61 HG2 -0.08 0.05 0.02 -0.04 2.03 1.98 1kn7A20 PRO 61 HG3 -0.05 0.04 0.07 -0.04 2.03 2.05 1kn7A20 PRO 61 HD2 -0.04 0.13 0.19 -0.04 3.68 3.93 1kn7A20 PRO 61 HD3 -0.02 -0.00 0.23 -0.04 3.65 3.81 1kn7A20 HIS 62 H -0.33 0.26 0.22 -0.55 8.41 8.02 1kn7A20 HIS 62 HA -0.30 0.13 0.74 -0.75 4.63 4.44 1kn7A20 HIS 62 HB2 -0.17 -0.08 0.14 -0.04 3.26 3.11 1kn7A20 HIS 62 HB3 -0.11 0.10 -0.16 -0.04 3.20 3.00 1kn7A20 HIS 62 HD2 0.06 -0.05 -0.06 -0.04 6.97 6.88 1kn7A20 HIS 62 HE1 0.07 -0.02 0.01 -0.04 7.75 7.76 1kn7A20 HIS 63 H -0.65 0.09 0.14 -0.55 8.41 7.44 1kn7A20 HIS 63 HA -0.11 0.05 0.31 -0.75 4.63 4.12 1kn7A20 HIS 63 HB2 0.06 -0.02 0.03 -0.04 3.26 3.29 1kn7A20 HIS 63 HB3 -0.00 -0.03 0.09 -0.04 3.20 3.22 1kn7A20 HIS 63 HD2 0.06 0.01 0.06 -0.04 6.97 7.05 1kn7A20 HIS 63 HE1 0.00 0.03 0.02 -0.04 7.75 7.76 1kn7A20 HIS 64 H 0.02 0.11 0.01 -0.55 8.41 8.01 1kn7A20 HIS 64 HA -0.22 0.24 0.95 -0.75 4.63 4.84 1kn7A20 HIS 64 HB2 -0.19 -0.05 0.11 -0.04 3.26 3.08 1kn7A20 HIS 64 HB3 -0.44 0.04 0.20 -0.04 3.20 2.96 1kn7A20 HIS 64 HD2 -0.31 0.14 0.10 -0.04 6.97 6.86 1kn7A20 HIS 64 HE1 -0.08 -0.03 0.01 -0.04 7.75 7.61 1kn7A20 HIS 65 H 0.13 0.13 -0.23 -0.55 8.41 7.90 1kn7A20 HIS 65 HA 0.07 -0.04 0.37 -0.75 4.63 4.28 1kn7A20 HIS 65 HB2 0.04 0.06 0.07 -0.04 3.26 3.39 1kn7A20 HIS 65 HB3 0.06 -0.02 0.04 -0.04 3.20 3.23 1kn7A20 HIS 65 HD2 0.01 -0.01 -0.14 -0.04 6.97 6.79 1kn7A20 HIS 65 HE1 -0.02 -0.05 0.02 -0.04 7.75 7.66 1kn7A20 GLN 66 H 0.05 -0.01 0.04 -0.55 8.47 8.00 1kn7A20 GLN 66 HA 0.02 0.20 0.57 -0.75 4.36 4.40 1kn7A20 GLN 66 HB2 0.00 0.04 0.13 -0.04 2.15 2.28 1kn7A20 GLN 66 HB3 -0.01 -0.07 0.04 -0.04 2.02 1.95 1kn7A20 GLN 66 HG2 0.01 0.03 -0.21 -0.04 2.40 2.18 1kn7A20 GLN 66 HG3 -0.03 0.04 -0.06 -0.04 2.39 2.30 1kn7A20 GLN 66 HE21 -0.12 0.05 -0.01 -0.04 6.97 6.84 1kn7A20 GLN 66 HE22 -0.26 -0.01 0.01 -0.04 7.69 7.38 1kn7A20 THR 67 H 0.03 0.27 0.24 -0.55 8.28 8.27 1kn7A20 THR 67 HA 0.03 0.12 0.49 -0.75 4.39 4.28 1kn7A20 THR 67 HB 0.05 -0.00 -0.08 -0.04 4.32 4.24 1kn7A20 THR 67 HG23 0.04 -0.01 0.02 -0.04 1.22 1.22 1kn7A20 ARG 68 H 0.03 0.19 -0.02 -0.55 8.46 8.11 1kn7A20 ARG 68 HA 0.02 -0.00 0.43 -0.75 4.34 4.04 1kn7A20 ARG 68 HB2 0.01 0.07 -0.33 -0.04 1.90 1.61 1kn7A20 ARG 68 HB3 0.01 0.05 0.09 -0.04 1.80 1.91 1kn7A20 ARG 68 HG2 0.01 0.01 -0.10 -0.04 1.67 1.54 1kn7A20 ARG 68 HG3 0.02 -0.05 0.05 -0.04 1.67 1.65 1kn7A20 ARG 68 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 1kn7A20 ARG 68 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1kn7A20 GLY 69 H 0.04 0.08 0.07 -0.55 8.43 8.07 1kn7A20 GLY 69 HA2 0.08 0.07 0.39 -0.51 4.01 4.04 1kn7A20 GLY 69 HA3 0.07 -0.07 0.40 -0.51 4.01 3.90 1kn7A20 ALA 70 H 0.07 0.00 0.05 -0.55 8.40 7.97 1kn7A20 ALA 70 HA 0.07 -0.05 0.38 -0.75 4.34 3.99 1kn7A20 ALA 70 HB3 0.03 0.08 -0.12 -0.04 1.41 1.36 1kn7A20 TYR 71 H 0.13 0.18 0.09 -0.55 8.29 8.14 1kn7A20 TYR 71 HA 0.02 0.15 0.74 -0.75 4.56 4.72 1kn7A20 TYR 71 HB2 0.01 -0.12 -0.22 -0.04 3.06 2.69 1kn7A20 TYR 71 HB3 0.01 0.02 -0.03 -0.04 2.98 2.94 1kn7A20 TYR 71 HD2 0.03 0.08 -0.13 -0.04 7.15 7.09 1kn7A20 TYR 71 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.83 1kn7A20 SER 72 H -0.12 0.15 0.12 -0.55 8.46 8.06 1kn7A20 SER 72 HA 0.02 0.07 0.62 -0.75 4.49 4.44 1kn7A20 SER 72 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 1kn7A20 SER 72 HB3 -0.03 -0.02 0.09 -0.04 3.93 3.93 1kn7A20 SER 73 H 0.01 0.05 0.17 -0.55 8.46 8.14 1kn7A20 SER 73 HA -0.07 0.15 0.53 -0.75 4.49 4.35 1kn7A20 SER 73 HB2 -0.03 0.00 0.12 -0.04 3.95 4.00 1kn7A20 SER 73 HB3 -0.04 -0.01 -0.02 -0.04 3.93 3.82 1kn7A20 HIS 74 H -0.41 0.26 0.18 -0.55 8.41 7.89 1kn7A20 HIS 74 HA 0.01 0.14 0.78 -0.75 4.63 4.81 1kn7A20 HIS 74 HB2 0.02 -0.04 0.01 -0.04 3.26 3.21 1kn7A20 HIS 74 HB3 0.03 0.12 -0.11 -0.04 3.20 3.19 1kn7A20 HIS 74 HD2 0.10 0.10 -0.06 -0.04 6.97 7.06 1kn7A20 HIS 74 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 1kn7A20 ASP 75 H 0.10 0.17 0.03 -0.55 8.40 8.15 1kn7A20 ASP 75 HA 0.07 0.28 0.78 -0.75 4.63 5.00 1kn7A20 ASP 75 HB2 0.02 -0.01 -0.17 -0.04 2.71 2.51 1kn7A20 ASP 75 HB3 0.03 0.02 0.05 -0.04 2.70 2.76