============================================================================= 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 -54.306 1.384 4.635 -99.200 -91.000 TYR 19 0.840 -42.062 -1.247 9.367 -99.200 -91.000 TYR 21 0.840 -34.851 3.489 5.770 -99.200 -91.000 HIS 35 0.900 -20.461 6.203 8.327 -99.200 -91.000 HIS 62 0.900 32.779 -0.897 -12.156 -99.200 -91.000 HIS 63 0.900 37.869 -2.076 -12.258 -99.200 -91.000 HIS 64 0.900 39.490 2.477 -3.163 -99.200 -91.000 HIS 65 0.900 41.641 1.938 -10.748 -99.200 -91.000 TYR 71 0.840 53.041 15.550 -11.047 -99.200 -91.000 HIS 74 0.900 61.213 19.922 -4.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kn7A15 MET 1 H -0.00 0.00 -0.05 -0.55 8.47 7.88 1kn7A15 MET 1 HA -0.00 -0.12 0.22 -0.75 4.52 3.87 1kn7A15 MET 1 HB2 -0.00 -0.05 0.07 -0.04 2.15 2.13 1kn7A15 MET 1 HB3 -0.00 0.06 0.05 -0.04 2.03 2.09 1kn7A15 MET 1 HG2 -0.00 -0.00 -0.00 -0.04 2.63 2.59 1kn7A15 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.53 1kn7A15 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 1kn7A15 GLU 2 H -0.00 0.06 0.08 -0.55 8.60 8.19 1kn7A15 GLU 2 HA -0.00 -0.03 0.34 -0.75 4.29 3.85 1kn7A15 GLU 2 HB2 -0.00 -0.04 0.14 -0.04 2.09 2.15 1kn7A15 GLU 2 HB3 -0.00 0.04 0.03 -0.04 1.99 2.02 1kn7A15 GLU 2 HG2 -0.00 0.15 -0.01 -0.04 2.34 2.44 1kn7A15 GLU 2 HG3 -0.00 -0.17 0.15 -0.04 2.34 2.28 1kn7A15 VAL 3 H -0.00 0.01 0.15 -0.55 8.24 7.85 1kn7A15 VAL 3 HA -0.00 0.18 0.62 -0.75 4.13 4.18 1kn7A15 VAL 3 HB -0.00 -0.01 0.14 -0.04 2.12 2.21 1kn7A15 VAL 3 HG13 -0.00 0.06 -0.07 -0.04 0.97 0.92 1kn7A15 VAL 3 HG23 -0.00 0.02 0.14 -0.04 0.95 1.07 1kn7A15 ALA 4 H -0.00 0.09 0.16 -0.55 8.40 8.11 1kn7A15 ALA 4 HA -0.00 0.15 0.62 -0.75 4.34 4.35 1kn7A15 ALA 4 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 1kn7A15 MET 5 H -0.00 0.18 0.08 -0.55 8.47 8.18 1kn7A15 MET 5 HA -0.00 0.21 0.97 -0.75 4.52 4.94 1kn7A15 MET 5 HB2 -0.00 0.02 0.05 -0.04 2.15 2.18 1kn7A15 MET 5 HB3 -0.00 -0.01 0.22 -0.04 2.03 2.19 1kn7A15 MET 5 HG2 -0.00 -0.00 -0.06 -0.04 2.63 2.52 1kn7A15 MET 5 HG3 -0.00 0.03 -0.00 -0.04 2.56 2.55 1kn7A15 MET 5 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.04 1kn7A15 VAL 6 H -0.00 0.30 0.04 -0.55 8.24 8.02 1kn7A15 VAL 6 HA -0.00 0.21 0.88 -0.75 4.13 4.46 1kn7A15 VAL 6 HB -0.00 0.01 -0.11 -0.04 2.12 1.98 1kn7A15 VAL 6 HG13 -0.00 0.03 0.02 -0.04 0.97 0.97 1kn7A15 VAL 6 HG23 -0.00 0.03 -0.31 -0.04 0.95 0.63 1kn7A15 SER 7 H -0.00 0.20 0.12 -0.55 8.46 8.23 1kn7A15 SER 7 HA -0.01 0.21 0.98 -0.75 4.49 4.92 1kn7A15 SER 7 HB2 -0.01 0.03 -0.02 -0.04 3.95 3.91 1kn7A15 SER 7 HB3 -0.01 0.03 -0.03 -0.04 3.93 3.88 1kn7A15 ALA 8 H -0.01 0.21 0.06 -0.55 8.40 8.11 1kn7A15 ALA 8 HA -0.01 0.11 0.63 -0.75 4.34 4.32 1kn7A15 ALA 8 HB3 -0.01 0.01 0.12 -0.04 1.41 1.50 1kn7A15 GLU 9 H -0.01 0.28 0.16 -0.55 8.60 8.49 1kn7A15 GLU 9 HA -0.01 0.05 0.44 -0.75 4.29 4.01 1kn7A15 GLU 9 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 1kn7A15 GLU 9 HB3 -0.00 0.00 0.02 -0.04 1.99 1.97 1kn7A15 GLU 9 HG2 -0.00 0.11 0.03 -0.04 2.34 2.44 1kn7A15 GLU 9 HG3 -0.01 -0.06 0.13 -0.04 2.34 2.36 1kn7A15 SER 10 H -0.01 0.16 0.21 -0.55 8.46 8.27 1kn7A15 SER 10 HA -0.00 0.22 0.87 -0.75 4.49 4.82 1kn7A15 SER 10 HB2 -0.00 0.01 0.12 -0.04 3.95 4.03 1kn7A15 SER 10 HB3 -0.01 0.10 -0.10 -0.04 3.93 3.88 1kn7A15 SER 11 H -0.00 0.20 0.17 -0.55 8.46 8.28 1kn7A15 SER 11 HA 0.00 0.16 0.91 -0.75 4.49 4.82 1kn7A15 SER 11 HB2 0.00 0.03 0.04 -0.04 3.95 3.99 1kn7A15 SER 11 HB3 0.00 0.02 0.02 -0.04 3.93 3.93 1kn7A15 GLY 12 H 0.01 0.18 0.01 -0.55 8.43 8.08 1kn7A15 GLY 12 HA2 0.01 0.08 0.31 -0.51 4.01 3.90 1kn7A15 GLY 12 HA3 0.00 0.11 0.56 -0.51 4.01 4.17 1kn7A15 CYS 13 H 0.01 0.15 -0.03 -0.55 8.50 8.08 1kn7A15 CYS 13 HA 0.02 0.04 0.32 -0.75 4.58 4.21 1kn7A15 CYS 13 HB2 0.04 -0.06 -0.17 -0.04 2.97 2.74 1kn7A15 CYS 13 HB3 0.10 0.14 0.26 -0.04 2.97 3.43 1kn7A15 ASN 14 H -0.01 0.11 -0.07 -0.55 8.53 8.02 1kn7A15 ASN 14 HA -0.03 0.25 0.62 -0.75 4.76 4.85 1kn7A15 ASN 14 HB2 -0.02 -0.05 0.04 -0.04 2.88 2.81 1kn7A15 ASN 14 HB3 -0.03 0.02 0.15 -0.04 2.79 2.89 1kn7A15 ASN 14 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 1kn7A15 ASN 14 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 1kn7A15 SER 15 H -0.06 0.06 -0.82 -0.55 8.46 7.09 1kn7A15 SER 15 HA -0.20 0.08 0.35 -0.75 4.49 3.96 1kn7A15 SER 15 HB2 -0.06 0.20 -0.27 -0.04 3.95 3.78 1kn7A15 SER 15 HB3 -0.05 -0.04 0.08 -0.04 3.93 3.88 1kn7A15 HIS 16 H -0.63 0.22 -0.04 -0.55 8.41 7.42 1kn7A15 HIS 16 HA 0.00 0.22 0.93 -0.75 4.63 5.04 1kn7A15 HIS 16 HB2 0.01 0.04 0.17 -0.04 3.26 3.44 1kn7A15 HIS 16 HB3 0.00 -0.01 0.03 -0.04 3.20 3.19 1kn7A15 HIS 16 HD2 0.00 0.11 0.05 -0.04 6.97 7.09 1kn7A15 HIS 16 HE1 0.01 0.00 -0.00 -0.04 7.75 7.71 1kn7A15 MET 17 H 0.02 0.15 -0.34 -0.55 8.47 7.76 1kn7A15 MET 17 HA 0.08 0.16 0.50 -0.75 4.52 4.50 1kn7A15 MET 17 HB2 0.02 -0.03 0.00 -0.04 2.15 2.11 1kn7A15 MET 17 HB3 0.07 -0.02 -0.17 -0.04 2.03 1.87 1kn7A15 MET 17 HG2 0.04 0.03 -0.02 -0.04 2.63 2.64 1kn7A15 MET 17 HG3 0.02 0.02 0.01 -0.04 2.56 2.58 1kn7A15 MET 17 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.03 1kn7A15 PRO 18 HA 0.08 0.15 0.50 -0.51 4.44 4.67 1kn7A15 PRO 18 HB2 0.05 -0.01 0.16 -0.04 2.28 2.44 1kn7A15 PRO 18 HB3 0.05 0.06 0.10 -0.04 2.02 2.19 1kn7A15 PRO 18 HG2 0.05 0.01 0.11 -0.04 2.03 2.15 1kn7A15 PRO 18 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 1kn7A15 PRO 18 HD2 0.06 0.06 0.11 -0.04 3.68 3.87 1kn7A15 PRO 18 HD3 0.08 0.17 0.22 -0.04 3.65 4.07 1kn7A15 TYR 19 H 0.20 0.50 0.20 -0.55 8.29 8.63 1kn7A15 TYR 19 HA 0.02 0.03 0.64 -0.75 4.56 4.49 1kn7A15 TYR 19 HB2 0.01 -0.01 -0.01 -0.04 3.06 3.00 1kn7A15 TYR 19 HB3 0.00 0.11 0.15 -0.04 2.98 3.19 1kn7A15 TYR 19 HD2 -0.01 0.01 -0.07 -0.04 7.15 7.04 1kn7A15 TYR 19 HE2 -0.03 -0.03 0.00 -0.04 6.85 6.75 1kn7A15 GLY 20 H -0.48 0.01 0.03 -0.55 8.43 7.44 1kn7A15 GLY 20 HA2 -0.42 0.20 0.58 -0.51 4.01 3.85 1kn7A15 GLY 20 HA3 -0.17 0.07 0.34 -0.51 4.01 3.73 1kn7A15 TYR 21 H 0.09 0.27 0.06 -0.55 8.29 8.16 1kn7A15 TYR 21 HA -0.14 0.10 0.57 -0.75 4.56 4.34 1kn7A15 TYR 21 HB2 -0.07 0.05 0.14 -0.04 3.06 3.14 1kn7A15 TYR 21 HB3 -0.06 0.03 0.16 -0.04 2.98 3.07 1kn7A15 TYR 21 HD2 -0.05 -0.01 0.00 -0.04 7.15 7.05 1kn7A15 TYR 21 HE2 -0.02 0.03 -0.02 -0.04 6.85 6.80 1kn7A15 ALA 22 H -0.31 0.32 -0.63 -0.55 8.40 7.24 1kn7A15 ALA 22 HA -0.01 0.25 0.68 -0.75 4.34 4.51 1kn7A15 ALA 22 HB3 -0.04 0.00 0.07 -0.04 1.41 1.40 1kn7A15 ALA 23 H -0.04 0.20 0.13 -0.55 8.40 8.15 1kn7A15 ALA 23 HA 0.04 0.19 0.57 -0.75 4.34 4.38 1kn7A15 ALA 23 HB3 0.11 0.04 0.11 -0.04 1.41 1.63 1kn7A15 GLN 24 H -0.04 0.03 -0.58 -0.55 8.47 7.33 1kn7A15 GLN 24 HA 0.01 0.20 0.67 -0.75 4.36 4.49 1kn7A15 GLN 24 HB2 -0.13 0.04 0.08 -0.04 2.15 2.11 1kn7A15 GLN 24 HB3 0.08 0.04 -0.03 -0.04 2.02 2.08 1kn7A15 GLN 24 HG2 -0.11 0.06 0.01 -0.04 2.40 2.32 1kn7A15 GLN 24 HG3 0.01 -0.05 0.10 -0.04 2.39 2.41 1kn7A15 GLN 24 HE21 0.00 0.03 -0.05 -0.04 6.97 6.91 1kn7A15 GLN 24 HE22 -0.11 0.04 -0.02 -0.04 7.69 7.56 1kn7A15 ALA 25 H 0.03 0.37 -0.57 -0.55 8.40 7.68 1kn7A15 ALA 25 HA 0.04 0.07 0.38 -0.75 4.34 4.08 1kn7A15 ALA 25 HB3 0.02 0.07 0.10 -0.04 1.41 1.56 1kn7A15 ARG 26 H 0.03 0.19 -0.61 -0.55 8.46 7.51 1kn7A15 ARG 26 HA 0.02 0.13 0.44 -0.75 4.34 4.17 1kn7A15 ARG 26 HB2 0.02 0.07 0.06 -0.04 1.90 2.01 1kn7A15 ARG 26 HB3 0.02 0.03 -0.04 -0.04 1.80 1.77 1kn7A15 ARG 26 HG2 0.01 0.00 -0.02 -0.04 1.67 1.62 1kn7A15 ARG 26 HG3 0.01 -0.01 0.08 -0.04 1.67 1.71 1kn7A15 ARG 26 HD2 0.01 0.00 0.00 -0.04 3.22 3.20 1kn7A15 ARG 26 HD3 0.02 0.03 0.02 -0.04 3.22 3.24 1kn7A15 ALA 27 H 0.03 0.37 -0.23 -0.55 8.40 8.03 1kn7A15 ALA 27 HA 0.03 0.08 0.48 -0.75 4.34 4.17 1kn7A15 ALA 27 HB3 0.05 0.05 0.10 -0.04 1.41 1.56 1kn7A15 ARG 28 H 0.04 0.28 -0.34 -0.55 8.46 7.89 1kn7A15 ARG 28 HA 0.03 0.05 0.37 -0.75 4.34 4.03 1kn7A15 ARG 28 HB2 0.03 -0.01 0.13 -0.04 1.90 2.00 1kn7A15 ARG 28 HB3 0.01 0.13 0.01 -0.04 1.80 1.90 1kn7A15 ARG 28 HG2 -0.01 0.02 0.00 -0.04 1.67 1.64 1kn7A15 ARG 28 HG3 -0.00 -0.03 0.09 -0.04 1.67 1.69 1kn7A15 ARG 28 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 1kn7A15 ARG 28 HD3 -0.03 0.02 0.02 -0.04 3.22 3.18 1kn7A15 GLU 29 H 0.02 0.27 -0.47 -0.55 8.60 7.86 1kn7A15 GLU 29 HA -0.00 0.12 0.57 -0.75 4.29 4.23 1kn7A15 GLU 29 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 1kn7A15 GLU 29 HB3 0.01 0.03 -0.01 -0.04 1.99 1.98 1kn7A15 GLU 29 HG2 -0.00 -0.00 0.10 -0.04 2.34 2.39 1kn7A15 GLU 29 HG3 0.00 0.00 0.03 -0.04 2.34 2.33 1kn7A15 ARG 30 H 0.02 0.21 -0.28 -0.55 8.46 7.86 1kn7A15 ARG 30 HA 0.02 0.15 0.72 -0.75 4.34 4.47 1kn7A15 ARG 30 HB2 0.02 0.03 0.19 -0.04 1.90 2.10 1kn7A15 ARG 30 HB3 0.02 -0.03 -0.01 -0.04 1.80 1.74 1kn7A15 ARG 30 HG2 0.01 0.01 0.03 -0.04 1.67 1.68 1kn7A15 ARG 30 HG3 0.01 0.05 -0.01 -0.04 1.67 1.68 1kn7A15 ARG 30 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1kn7A15 ARG 30 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1kn7A15 GLU 31 H 0.03 0.71 0.01 -0.55 8.60 8.81 1kn7A15 GLU 31 HA 0.07 0.01 0.37 -0.75 4.29 3.99 1kn7A15 GLU 31 HB2 0.04 0.09 0.14 -0.04 2.09 2.33 1kn7A15 GLU 31 HB3 0.10 -0.01 -0.04 -0.04 1.99 2.00 1kn7A15 GLU 31 HG2 0.06 -0.03 0.02 -0.04 2.34 2.36 1kn7A15 GLU 31 HG3 0.05 0.06 -0.01 -0.04 2.34 2.40 1kn7A15 ARG 32 H 0.01 0.23 -0.68 -0.55 8.46 7.47 1kn7A15 ARG 32 HA -0.11 0.06 0.32 -0.75 4.34 3.86 1kn7A15 ARG 32 HB2 -0.02 0.17 0.02 -0.04 1.90 2.02 1kn7A15 ARG 32 HB3 -0.03 0.01 -0.09 -0.04 1.80 1.65 1kn7A15 ARG 32 HG2 -0.15 -0.03 0.06 -0.04 1.67 1.52 1kn7A15 ARG 32 HG3 -0.07 0.04 0.04 -0.04 1.67 1.65 1kn7A15 ARG 32 HD2 -0.04 0.02 0.01 -0.04 3.22 3.17 1kn7A15 ARG 32 HD3 -0.06 -0.02 0.02 -0.04 3.22 3.11 1kn7A15 LEU 33 H 0.03 0.53 -0.36 -0.55 8.37 8.02 1kn7A15 LEU 33 HA 0.03 0.13 0.72 -0.75 4.35 4.47 1kn7A15 LEU 33 HB2 0.02 0.05 0.14 -0.04 1.64 1.81 1kn7A15 LEU 33 HB3 0.02 0.01 0.03 -0.04 1.64 1.66 1kn7A15 LEU 33 HG 0.01 0.01 0.05 -0.04 1.64 1.67 1kn7A15 LEU 33 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 1kn7A15 LEU 33 HD23 0.02 -0.01 0.08 -0.04 0.89 0.93 1kn7A15 ALA 34 H 0.09 0.31 -0.37 -0.55 8.40 7.88 1kn7A15 ALA 34 HA 0.04 0.06 0.57 -0.75 4.34 4.26 1kn7A15 ALA 34 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 1kn7A15 HIS 35 H 0.17 0.20 -0.77 -0.55 8.41 7.47 1kn7A15 HIS 35 HA 0.00 0.15 0.66 -0.75 4.63 4.69 1kn7A15 HIS 35 HB2 0.00 0.27 0.07 -0.04 3.26 3.56 1kn7A15 HIS 35 HB3 -0.00 -0.03 0.04 -0.04 3.20 3.16 1kn7A15 HIS 35 HD2 -0.00 -0.02 0.02 -0.04 6.97 6.92 1kn7A15 HIS 35 HE1 -0.00 -0.04 -0.08 -0.04 7.75 7.59 1kn7A15 SER 36 H 0.07 0.32 -0.27 -0.55 8.46 8.04 1kn7A15 SER 36 HA 0.04 0.16 0.72 -0.75 4.49 4.64 1kn7A15 SER 36 HB2 0.04 0.03 0.12 -0.04 3.95 4.10 1kn7A15 SER 36 HB3 0.02 0.06 0.01 -0.04 3.93 3.98 1kn7A15 ARG 37 H 0.02 0.14 -0.35 -0.55 8.46 7.70 1kn7A15 ARG 37 HA 0.00 0.17 0.60 -0.75 4.34 4.35 1kn7A15 ARG 37 HB2 0.01 -0.02 0.07 -0.04 1.90 1.92 1kn7A15 ARG 37 HB3 -0.00 0.06 0.01 -0.04 1.80 1.83 1kn7A15 ARG 37 HG2 0.00 0.03 0.07 -0.04 1.67 1.72 1kn7A15 ARG 37 HG3 0.00 -0.02 0.02 -0.04 1.67 1.64 1kn7A15 ARG 37 HD2 0.00 -0.03 0.02 -0.04 3.22 3.18 1kn7A15 ARG 37 HD3 -0.00 0.03 0.05 -0.04 3.22 3.26 1kn7A15 ALA 38 H -0.02 0.10 -0.88 -0.55 8.40 7.07 1kn7A15 ALA 38 HA -0.05 0.08 0.36 -0.75 4.34 3.98 1kn7A15 ALA 38 HB3 -0.06 0.00 0.03 -0.04 1.41 1.34 1kn7A15 ALA 39 H -0.01 0.15 -0.14 -0.55 8.40 7.86 1kn7A15 ALA 39 HA -0.01 -0.01 0.31 -0.75 4.34 3.87 1kn7A15 ALA 39 HB3 -0.00 0.03 0.08 -0.04 1.41 1.47 1kn7A15 ALA 40 H -0.01 0.14 0.16 -0.55 8.40 8.14 1kn7A15 ALA 40 HA -0.01 0.20 0.67 -0.75 4.34 4.46 1kn7A15 ALA 40 HB3 -0.01 0.03 0.19 -0.04 1.41 1.58 1kn7A15 ALA 41 H -0.00 0.54 -0.38 -0.55 8.40 8.02 1kn7A15 ALA 41 HA -0.00 0.07 0.24 -0.75 4.34 3.89 1kn7A15 ALA 41 HB3 -0.00 0.05 0.03 -0.04 1.41 1.45 1kn7A15 ALA 42 H -0.00 0.14 -0.30 -0.55 8.40 7.69 1kn7A15 ALA 42 HA -0.00 0.08 0.41 -0.75 4.34 4.07 1kn7A15 ALA 42 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 1kn7A15 ALA 43 H -0.00 0.12 -0.10 -0.55 8.40 7.86 1kn7A15 ALA 43 HA -0.00 -0.01 0.34 -0.75 4.34 3.92 1kn7A15 ALA 43 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.48 1kn7A15 VAL 44 H -0.00 0.32 -0.89 -0.55 8.24 7.12 1kn7A15 VAL 44 HA -0.00 0.02 0.73 -0.75 4.13 4.12 1kn7A15 VAL 44 HB -0.00 0.01 0.02 -0.04 2.12 2.11 1kn7A15 VAL 44 HG13 -0.00 0.00 -0.22 -0.04 0.97 0.71 1kn7A15 VAL 44 HG23 -0.00 -0.04 -0.09 -0.04 0.95 0.79 1kn7A15 ALA 45 H -0.00 0.33 0.27 -0.55 8.40 8.45 1kn7A15 ALA 45 HA -0.00 -0.02 0.31 -0.75 4.34 3.87 1kn7A15 ALA 45 HB3 -0.00 -0.04 0.13 -0.04 1.41 1.46 1kn7A15 ALA 46 H -0.00 0.21 -0.21 -0.55 8.40 7.86 1kn7A15 ALA 46 HA -0.00 0.01 0.44 -0.75 4.34 4.04 1kn7A15 ALA 46 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.36 1kn7A15 ALA 47 H -0.00 0.02 -0.33 -0.55 8.40 7.54 1kn7A15 ALA 47 HA -0.00 -0.06 0.35 -0.75 4.34 3.88 1kn7A15 ALA 47 HB3 -0.00 0.04 0.20 -0.04 1.41 1.60 1kn7A15 THR 48 H -0.00 0.02 0.14 -0.55 8.28 7.89 1kn7A15 THR 48 HA -0.00 -0.06 0.34 -0.75 4.39 3.91 1kn7A15 THR 48 HB -0.00 -0.09 0.02 -0.04 4.32 4.20 1kn7A15 THR 48 HG23 -0.00 0.07 -0.35 -0.04 1.22 0.90 1kn7A15 ALA 49 H -0.00 -0.09 -0.28 -0.55 8.40 7.49 1kn7A15 ALA 49 HA -0.00 0.21 0.33 -0.75 4.34 4.13 1kn7A15 ALA 49 HB3 -0.00 -0.03 0.03 -0.04 1.41 1.36 1kn7A15 ALA 50 H -0.00 0.15 0.14 -0.55 8.40 8.14 1kn7A15 ALA 50 HA -0.00 0.16 0.66 -0.75 4.34 4.40 1kn7A15 ALA 50 HB3 -0.00 0.01 0.20 -0.04 1.41 1.58 1kn7A15 VAL 51 H -0.00 0.44 -0.79 -0.55 8.24 7.33 1kn7A15 VAL 51 HA -0.00 0.18 0.68 -0.75 4.13 4.24 1kn7A15 VAL 51 HB -0.00 -0.05 -0.04 -0.04 2.12 2.00 1kn7A15 VAL 51 HG13 -0.00 -0.00 0.04 -0.04 0.97 0.96 1kn7A15 VAL 51 HG23 -0.00 0.05 -0.14 -0.04 0.95 0.82 1kn7A15 GLU 52 H -0.00 0.18 0.00 -0.55 8.60 8.24 1kn7A15 GLU 52 HA -0.00 0.23 0.95 -0.75 4.29 4.71 1kn7A15 GLU 52 HB2 -0.00 0.10 -0.03 -0.04 2.09 2.12 1kn7A15 GLU 52 HB3 -0.00 0.01 -0.01 -0.04 1.99 1.96 1kn7A15 GLU 52 HG2 -0.00 -0.16 0.06 -0.04 2.34 2.20 1kn7A15 GLU 52 HG3 -0.00 0.04 0.08 -0.04 2.34 2.43 1kn7A15 GLY 53 H -0.00 0.10 0.00 -0.55 8.43 7.99 1kn7A15 GLY 53 HA2 -0.00 0.00 0.32 -0.51 4.01 3.83 1kn7A15 GLY 53 HA3 -0.00 0.18 0.57 -0.51 4.01 4.24 1kn7A15 THR 54 H 0.00 0.17 0.05 -0.55 8.28 7.95 1kn7A15 THR 54 HA 0.00 0.25 0.86 -0.75 4.39 4.75 1kn7A15 THR 54 HB 0.00 0.00 0.05 -0.04 4.32 4.33 1kn7A15 THR 54 HG23 0.00 -0.00 0.10 -0.04 1.22 1.28 1kn7A15 GLY 55 H 0.00 0.19 -0.42 -0.55 8.43 7.66 1kn7A15 GLY 55 HA2 0.00 0.21 0.87 -0.51 4.01 4.59 1kn7A15 GLY 55 HA3 0.00 -0.04 0.26 -0.51 4.01 3.72 1kn7A15 GLY 56 H 0.00 0.15 0.00 -0.55 8.43 8.03 1kn7A15 GLY 56 HA2 0.00 0.08 0.34 -0.51 4.01 3.92 1kn7A15 GLY 56 HA3 0.00 0.08 0.52 -0.51 4.01 4.10 1kn7A15 SER 57 H 0.00 0.37 0.22 -0.55 8.46 8.50 1kn7A15 SER 57 HA -0.00 0.02 0.43 -0.75 4.49 4.18 1kn7A15 SER 57 HB2 -0.01 -0.08 0.16 -0.04 3.95 3.98 1kn7A15 SER 57 HB3 -0.00 0.17 -0.14 -0.04 3.93 3.92 1kn7A15 GLY 58 H -0.00 0.08 0.12 -0.55 8.43 8.08 1kn7A15 GLY 58 HA2 -0.00 0.07 0.40 -0.51 4.01 3.96 1kn7A15 GLY 58 HA3 -0.00 0.02 0.41 -0.51 4.01 3.93 1kn7A15 GLY 59 H -0.01 0.12 0.17 -0.55 8.43 8.17 1kn7A15 GLY 59 HA2 -0.01 0.21 0.83 -0.51 4.01 4.53 1kn7A15 GLY 59 HA3 0.00 0.04 0.34 -0.51 4.01 3.87 1kn7A15 GLY 60 H -0.04 0.15 0.17 -0.55 8.43 8.17 1kn7A15 GLY 60 HA2 -0.05 0.23 0.88 -0.51 4.01 4.57 1kn7A15 GLY 60 HA3 -0.10 0.03 0.25 -0.51 4.01 3.68 1kn7A15 PRO 61 HA -0.01 0.11 0.54 -0.51 4.44 4.57 1kn7A15 PRO 61 HB2 -0.03 0.03 0.15 -0.04 2.28 2.39 1kn7A15 PRO 61 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 1kn7A15 PRO 61 HG2 -0.05 0.02 0.11 -0.04 2.03 2.07 1kn7A15 PRO 61 HG3 -0.03 0.04 0.09 -0.04 2.03 2.08 1kn7A15 PRO 61 HD2 -0.08 0.08 0.12 -0.04 3.68 3.77 1kn7A15 PRO 61 HD3 -0.05 0.15 0.21 -0.04 3.65 3.93 1kn7A15 HIS 62 H 0.06 0.34 0.23 -0.55 8.41 8.49 1kn7A15 HIS 62 HA -0.23 0.03 0.41 -0.75 4.63 4.08 1kn7A15 HIS 62 HB2 -0.05 0.05 0.14 -0.04 3.26 3.37 1kn7A15 HIS 62 HB3 -0.03 0.13 0.02 -0.04 3.20 3.27 1kn7A15 HIS 62 HD2 -0.78 -0.13 0.12 -0.04 6.97 6.14 1kn7A15 HIS 62 HE1 -0.00 0.00 0.01 -0.04 7.75 7.71 1kn7A15 HIS 63 H -0.42 0.04 0.12 -0.55 8.41 7.61 1kn7A15 HIS 63 HA -0.04 -0.02 0.34 -0.75 4.63 4.16 1kn7A15 HIS 63 HB2 0.02 0.05 -0.02 -0.04 3.26 3.27 1kn7A15 HIS 63 HB3 -0.48 -0.05 0.05 -0.04 3.20 2.67 1kn7A15 HIS 63 HD2 -0.02 0.02 0.04 -0.04 6.97 6.97 1kn7A15 HIS 63 HE1 0.08 0.01 0.02 -0.04 7.75 7.82 1kn7A15 HIS 64 H 0.03 -0.02 0.16 -0.55 8.41 8.03 1kn7A15 HIS 64 HA 0.02 0.23 0.67 -0.75 4.63 4.80 1kn7A15 HIS 64 HB2 -0.01 0.07 0.06 -0.04 3.26 3.34 1kn7A15 HIS 64 HB3 -0.03 -0.15 0.14 -0.04 3.20 3.13 1kn7A15 HIS 64 HD2 0.01 -0.08 -0.10 -0.04 6.97 6.76 1kn7A15 HIS 64 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.67 1kn7A15 HIS 65 H -0.12 -0.04 0.07 -0.55 8.41 7.78 1kn7A15 HIS 65 HA -0.03 -0.08 0.38 -0.75 4.63 4.15 1kn7A15 HIS 65 HB2 -0.07 0.28 -0.10 -0.04 3.26 3.33 1kn7A15 HIS 65 HB3 -0.06 0.05 0.07 -0.04 3.20 3.21 1kn7A15 HIS 65 HD2 0.03 0.10 -0.23 -0.04 6.97 6.82 1kn7A15 HIS 65 HE1 -0.09 0.00 -0.01 -0.04 7.75 7.61 1kn7A15 GLN 66 H 0.02 -0.02 0.05 -0.55 8.47 7.97 1kn7A15 GLN 66 HA -0.19 0.09 0.30 -0.75 4.36 3.82 1kn7A15 GLN 66 HB2 0.08 -0.07 0.10 -0.04 2.15 2.22 1kn7A15 GLN 66 HB3 0.04 0.10 -0.01 -0.04 2.02 2.10 1kn7A15 GLN 66 HG2 0.04 0.10 0.10 -0.04 2.40 2.61 1kn7A15 GLN 66 HG3 0.06 -0.01 0.15 -0.04 2.39 2.54 1kn7A15 GLN 66 HE21 0.08 0.01 0.04 -0.04 6.97 7.05 1kn7A15 GLN 66 HE22 0.08 -0.01 0.02 -0.04 7.69 7.73 1kn7A15 THR 67 H 0.00 0.05 0.14 -0.55 8.28 7.92 1kn7A15 THR 67 HA -0.01 0.04 0.50 -0.75 4.39 4.16 1kn7A15 THR 67 HB 0.01 0.12 0.06 -0.04 4.32 4.48 1kn7A15 THR 67 HG23 0.00 -0.00 0.06 -0.04 1.22 1.24 1kn7A15 ARG 68 H -0.00 0.04 0.16 -0.55 8.46 8.11 1kn7A15 ARG 68 HA 0.01 0.03 0.28 -0.75 4.34 3.91 1kn7A15 ARG 68 HB2 -0.00 0.01 0.13 -0.04 1.90 2.00 1kn7A15 ARG 68 HB3 0.04 0.03 -0.13 -0.04 1.80 1.70 1kn7A15 ARG 68 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.63 1kn7A15 ARG 68 HG3 0.01 -0.14 0.11 -0.04 1.67 1.60 1kn7A15 ARG 68 HD2 -0.03 0.05 0.06 -0.04 3.22 3.25 1kn7A15 ARG 68 HD3 -0.05 -0.00 0.02 -0.04 3.22 3.15 1kn7A15 GLY 69 H 0.04 -0.00 0.09 -0.55 8.43 8.01 1kn7A15 GLY 69 HA2 0.03 0.17 0.46 -0.51 4.01 4.16 1kn7A15 GLY 69 HA3 0.04 -0.08 0.39 -0.51 4.01 3.84 1kn7A15 ALA 70 H 0.07 0.04 -0.02 -0.55 8.40 7.94 1kn7A15 ALA 70 HA 0.10 0.06 0.40 -0.75 4.34 4.15 1kn7A15 ALA 70 HB3 0.01 0.06 0.03 -0.04 1.41 1.47 1kn7A15 TYR 71 H 0.34 0.02 0.07 -0.55 8.29 8.17 1kn7A15 TYR 71 HA 0.00 -0.03 0.38 -0.75 4.56 4.15 1kn7A15 TYR 71 HB2 0.00 -0.01 0.10 -0.04 3.06 3.11 1kn7A15 TYR 71 HB3 -0.00 -0.04 0.14 -0.04 2.98 3.04 1kn7A15 TYR 71 HD2 0.00 -0.05 -0.07 -0.04 7.15 6.99 1kn7A15 TYR 71 HE2 -0.00 0.01 -0.06 -0.04 6.85 6.75 1kn7A15 SER 72 H 0.05 -0.01 0.14 -0.55 8.46 8.10 1kn7A15 SER 72 HA -0.03 -0.03 0.38 -0.75 4.49 4.05 1kn7A15 SER 72 HB2 -0.51 0.23 0.01 -0.04 3.95 3.63 1kn7A15 SER 72 HB3 -0.12 -0.08 0.06 -0.04 3.93 3.75 1kn7A15 SER 73 H -0.03 0.08 -0.02 -0.55 8.46 7.94 1kn7A15 SER 73 HA -0.02 0.15 0.51 -0.75 4.49 4.38 1kn7A15 SER 73 HB2 -0.03 0.10 -0.35 -0.04 3.95 3.63 1kn7A15 SER 73 HB3 -0.03 -0.08 0.06 -0.04 3.93 3.84 1kn7A15 HIS 74 H 0.20 0.19 0.07 -0.55 8.41 8.32 1kn7A15 HIS 74 HA -0.03 0.01 0.52 -0.75 4.63 4.37 1kn7A15 HIS 74 HB2 -0.03 0.00 0.06 -0.04 3.26 3.26 1kn7A15 HIS 74 HB3 -0.04 0.00 0.11 -0.04 3.20 3.23 1kn7A15 HIS 74 HD2 -0.05 0.00 0.09 -0.04 6.97 6.97 1kn7A15 HIS 74 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.70 1kn7A15 ASP 75 H -0.02 0.13 0.16 -0.55 8.40 8.12 1kn7A15 ASP 75 HA -0.16 0.22 0.50 -0.75 4.63 4.44 1kn7A15 ASP 75 HB2 -0.05 0.06 0.04 -0.04 2.71 2.72 1kn7A15 ASP 75 HB3 -0.03 -0.02 0.13 -0.04 2.70 2.74