============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 2 0.900 -94.716 -43.259 1.933 -99.200 -91.000 TYR 25 0.840 -136.935 -68.540 37.488 -99.200 -91.000 PHE 44 1.000 -142.538 -60.444 37.067 -99.200 -91.000 PHE 56 1.000 -139.865 -48.888 41.270 -99.200 -91.000 PHE 59 1.000 -139.263 -57.268 50.854 -99.200 -91.000 PHE 68 1.000 -143.171 -65.384 39.249 -99.200 -91.000 TYR 77 0.840 -150.909 -57.762 41.309 -99.200 -91.000 HIS 79 0.900 -149.999 -63.258 44.599 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3knm01 ALA 2 HA 0.01 -0.02 0.11 -0.75 4.34 3.68 3knm01 ALA 2 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.37 3knm01 HIS 3 H 0.03 0.24 0.06 -0.55 8.41 8.20 3knm01 HIS 3 HA 0.00 0.10 0.75 -0.75 4.63 4.72 3knm01 HIS 3 HB2 0.00 -0.00 0.15 -0.04 3.26 3.38 3knm01 HIS 3 HB3 0.00 -0.02 -0.04 -0.04 3.20 3.10 3knm01 HIS 3 HD2 0.00 0.08 -0.22 -0.04 6.97 6.79 3knm01 HIS 3 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 3knm01 LYS 4 H 0.06 0.21 0.12 -0.55 8.42 8.26 3knm01 LYS 4 HA 0.03 0.08 0.76 -0.75 4.32 4.45 3knm01 LYS 4 HB2 0.03 0.02 -0.03 -0.04 1.87 1.84 3knm01 LYS 4 HB3 0.02 -0.01 0.15 -0.04 1.79 1.91 3knm01 LYS 4 HG2 0.01 0.08 -0.23 -0.04 1.46 1.27 3knm01 LYS 4 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.37 3knm01 LYS 4 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 3knm01 LYS 4 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3knm01 LYS 4 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 3knm01 LYS 4 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 3knm01 LYS 5 H 0.02 0.13 0.11 -0.55 8.42 8.13 3knm01 LYS 5 HA -0.00 0.00 0.34 -0.75 4.32 3.91 3knm01 LYS 5 HB2 0.01 -0.03 0.07 -0.04 1.87 1.88 3knm01 LYS 5 HB3 0.00 0.11 -0.02 -0.04 1.79 1.84 3knm01 LYS 5 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 3knm01 LYS 5 HG3 0.02 0.00 0.04 -0.04 1.46 1.48 3knm01 LYS 5 HD2 0.00 -0.03 0.05 -0.04 1.69 1.67 3knm01 LYS 5 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 3knm01 LYS 5 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3knm01 LYS 5 HE3 0.00 0.07 0.02 -0.04 2.99 3.05 3knm01 GLY 6 H -0.01 0.06 0.17 -0.55 8.43 8.10 3knm01 GLY 6 HA2 -0.00 0.08 0.53 -0.51 4.01 4.10 3knm01 GLY 6 HA3 -0.01 0.00 0.36 -0.51 4.01 3.86 3knm01 LEU 7 H -0.00 0.15 0.23 -0.55 8.37 8.20 3knm01 LEU 7 HA 0.00 0.18 0.90 -0.75 4.35 4.67 3knm01 LEU 7 HB2 0.00 0.02 0.04 -0.04 1.64 1.66 3knm01 LEU 7 HB3 0.00 -0.08 0.14 -0.04 1.64 1.66 3knm01 LEU 7 HG 0.00 0.05 -0.25 -0.04 1.64 1.40 3knm01 LEU 7 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.85 3knm01 LEU 7 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.82 3knm01 GLY 8 H 0.00 0.10 0.09 -0.55 8.43 8.07 3knm01 GLY 8 HA2 -0.00 0.24 0.96 -0.51 4.01 4.70 3knm01 GLY 8 HA3 -0.00 -0.01 0.35 -0.51 4.01 3.84 3knm01 SER 9 H -0.00 0.18 0.18 -0.55 8.46 8.27 3knm01 SER 9 HA 0.00 0.20 0.95 -0.75 4.49 4.89 3knm01 SER 9 HB2 -0.00 0.05 -0.09 -0.04 3.95 3.87 3knm01 SER 9 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.87 3knm01 THR 10 H 0.00 0.20 0.18 -0.55 8.28 8.11 3knm01 THR 10 HA 0.00 0.17 0.81 -0.75 4.39 4.62 3knm01 THR 10 HB 0.00 0.10 -0.05 -0.04 4.32 4.33 3knm01 THR 10 HG23 0.00 -0.38 0.10 -0.04 1.22 0.90 3knm01 ARG 11 H 0.00 0.07 0.19 -0.55 8.46 8.18 3knm01 ARG 11 HA 0.00 0.24 0.86 -0.75 4.34 4.68 3knm01 ARG 11 HB2 0.00 -0.03 0.03 -0.04 1.90 1.86 3knm01 ARG 11 HB3 0.00 0.04 0.12 -0.04 1.80 1.92 3knm01 ARG 11 HG2 0.00 0.06 -0.09 -0.04 1.67 1.60 3knm01 ARG 11 HG3 0.00 -0.09 -0.25 -0.04 1.67 1.29 3knm01 ARG 11 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 3knm01 ARG 11 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 3knm01 ASN 12 H 0.00 -0.16 0.03 -0.55 8.53 7.85 3knm01 ASN 12 HA 0.00 0.18 0.55 -0.75 4.76 4.74 3knm01 ASN 12 HB2 0.00 0.03 0.20 -0.04 2.88 3.07 3knm01 ASN 12 HB3 0.00 0.00 0.23 -0.04 2.79 2.98 3knm01 ASN 12 HD21 0.00 0.05 0.05 -0.04 7.03 7.09 3knm01 ASN 12 HD22 0.00 0.03 0.07 -0.04 7.74 7.80 3knm01 GLY 13 H 0.00 0.09 0.13 -0.55 8.43 8.11 3knm01 GLY 13 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 3knm01 GLY 13 HA3 0.00 0.06 0.34 -0.51 4.01 3.91 3knm01 ARG 14 H 0.00 0.04 -0.10 -0.55 8.46 7.86 3knm01 ARG 14 HA 0.00 0.22 0.85 -0.75 4.34 4.66 3knm01 ARG 14 HB2 0.00 -0.05 -0.05 -0.04 1.90 1.75 3knm01 ARG 14 HB3 0.00 -0.03 0.09 -0.04 1.80 1.81 3knm01 ARG 14 HG2 0.00 0.04 -0.08 -0.04 1.67 1.59 3knm01 ARG 14 HG3 0.00 0.17 -0.45 -0.04 1.67 1.35 3knm01 ARG 14 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.10 3knm01 ARG 14 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 3knm01 ASP 15 H 0.00 0.36 0.20 -0.55 8.40 8.41 3knm01 ASP 15 HA 0.00 0.04 0.30 -0.75 4.63 4.21 3knm01 ASP 15 HB2 0.00 0.25 -0.20 -0.04 2.71 2.72 3knm01 ASP 15 HB3 0.00 -0.02 -0.20 -0.04 2.70 2.44 3knm01 SER 16 H 0.00 0.22 0.10 -0.55 8.46 8.23 3knm01 SER 16 HA 0.00 0.15 0.92 -0.75 4.49 4.81 3knm01 SER 16 HB2 0.00 -0.04 0.10 -0.04 3.95 3.96 3knm01 SER 16 HB3 0.00 0.11 -0.06 -0.04 3.93 3.94 3knm01 GLN 17 H 0.00 0.14 0.08 -0.55 8.47 8.15 3knm01 GLN 17 HA 0.00 -0.05 0.34 -0.75 4.36 3.89 3knm01 GLN 17 HB2 0.00 0.11 0.01 -0.04 2.15 2.23 3knm01 GLN 17 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 3knm01 GLN 17 HG2 -0.00 0.02 0.05 -0.04 2.40 2.44 3knm01 GLN 17 HG3 -0.00 -0.11 0.15 -0.04 2.39 2.40 3knm01 GLN 17 HE21 -0.00 0.02 -0.03 -0.04 6.97 6.92 3knm01 GLN 17 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 3knm01 ALA 18 H 0.01 0.04 0.18 -0.55 8.40 8.08 3knm01 ALA 18 HA 0.01 0.03 0.43 -0.75 4.34 4.06 3knm01 ALA 18 HB3 0.01 -0.02 0.13 -0.04 1.41 1.49 3knm01 LYS 19 H 0.01 0.07 0.17 -0.55 8.42 8.11 3knm01 LYS 19 HA 0.00 0.23 0.67 -0.75 4.32 4.46 3knm01 LYS 19 HB2 0.01 -0.06 -0.05 -0.04 1.87 1.73 3knm01 LYS 19 HB3 0.00 0.04 0.09 -0.04 1.79 1.88 3knm01 LYS 19 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 3knm01 LYS 19 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.41 3knm01 LYS 19 HD2 0.00 0.14 -0.42 -0.04 1.69 1.37 3knm01 LYS 19 HD3 0.00 0.00 -0.10 -0.04 1.68 1.54 3knm01 LYS 19 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3knm01 LYS 19 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 3knm01 ARG 20 H 0.01 -0.07 -0.21 -0.55 8.46 7.64 3knm01 ARG 20 HA 0.02 -0.04 0.33 -0.75 4.34 3.89 3knm01 ARG 20 HB2 0.01 0.12 0.14 -0.04 1.90 2.12 3knm01 ARG 20 HB3 0.01 0.01 0.03 -0.04 1.80 1.81 3knm01 ARG 20 HG2 0.01 -0.08 -0.18 -0.04 1.67 1.38 3knm01 ARG 20 HG3 0.01 0.07 -0.52 -0.04 1.67 1.19 3knm01 ARG 20 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 3knm01 ARG 20 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 3knm01 LEU 21 H 0.03 -0.04 0.01 -0.55 8.37 7.82 3knm01 LEU 21 HA 0.02 0.25 0.69 -0.75 4.35 4.56 3knm01 LEU 21 HB2 0.04 -0.07 -0.01 -0.04 1.64 1.56 3knm01 LEU 21 HB3 0.05 0.01 -0.02 -0.04 1.64 1.64 3knm01 LEU 21 HG 0.02 -0.17 -0.34 -0.04 1.64 1.11 3knm01 LEU 21 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.80 3knm01 LEU 21 HD23 0.02 0.06 -0.26 -0.04 0.89 0.68 3knm01 GLY 22 H 0.05 0.82 0.32 -0.55 8.43 9.08 3knm01 GLY 22 HA2 0.09 -0.07 0.35 -0.51 4.01 3.87 3knm01 GLY 22 HA3 0.05 0.20 0.88 -0.51 4.01 4.63 3knm01 VAL 23 H 0.05 0.11 0.15 -0.55 8.24 8.00 3knm01 VAL 23 HA -0.13 0.04 0.67 -0.75 4.13 3.96 3knm01 VAL 23 HB 0.03 -0.03 0.10 -0.04 2.12 2.18 3knm01 VAL 23 HG13 -0.05 -0.05 -0.17 -0.04 0.97 0.66 3knm01 VAL 23 HG23 -0.10 -0.02 0.03 -0.04 0.95 0.82 3knm01 LYS 24 H -0.12 0.63 0.34 -0.55 8.42 8.72 3knm01 LYS 24 HA -0.17 0.12 0.68 -0.75 4.32 4.20 3knm01 LYS 24 HB2 -0.07 0.03 -0.31 -0.04 1.87 1.48 3knm01 LYS 24 HB3 -0.07 -0.02 -0.03 -0.04 1.79 1.63 3knm01 LYS 24 HG2 -0.04 -0.02 -0.20 -0.04 1.46 1.15 3knm01 LYS 24 HG3 -0.03 -0.04 -0.16 -0.04 1.46 1.19 3knm01 LYS 24 HD2 -0.04 -0.03 -0.08 -0.04 1.69 1.50 3knm01 LYS 24 HD3 -0.06 0.08 -0.30 -0.04 1.68 1.36 3knm01 LYS 24 HE2 -0.01 -0.04 -0.30 -0.04 2.99 2.60 3knm01 LYS 24 HE3 -0.01 -0.00 -0.09 -0.04 2.99 2.85 3knm01 ARG 25 H -0.17 0.42 0.17 -0.55 8.46 8.32 3knm01 ARG 25 HA -0.20 0.13 0.84 -0.75 4.34 4.35 3knm01 ARG 25 HB2 -0.05 -0.07 0.10 -0.04 1.90 1.84 3knm01 ARG 25 HB3 -0.01 0.02 -0.05 -0.04 1.80 1.71 3knm01 ARG 25 HG2 -0.05 0.19 -0.21 -0.04 1.67 1.56 3knm01 ARG 25 HG3 -0.02 -0.06 -0.12 -0.04 1.67 1.43 3knm01 ARG 25 HD2 -0.03 -0.06 0.06 -0.04 3.22 3.14 3knm01 ARG 25 HD3 -0.10 0.37 0.23 -0.04 3.22 3.68 3knm01 TYR 26 H -0.07 0.15 0.05 -0.55 8.29 7.86 3knm01 TYR 26 HA -0.00 0.15 0.75 -0.75 4.56 4.70 3knm01 TYR 26 HB2 -0.02 0.03 -0.02 -0.04 3.06 3.00 3knm01 TYR 26 HB3 -0.11 -0.02 0.07 -0.04 2.98 2.87 3knm01 TYR 26 HD2 -0.14 -0.01 -0.05 -0.04 7.15 6.91 3knm01 TYR 26 HE2 -0.05 -0.02 -0.05 -0.04 6.85 6.69 3knm01 GLU 27 H -0.01 0.10 0.10 -0.55 8.60 8.25 3knm01 GLU 27 HA 0.27 0.01 0.21 -0.75 4.29 4.02 3knm01 GLU 27 HB2 0.37 -0.17 0.15 -0.04 2.09 2.40 3knm01 GLU 27 HB3 0.02 0.01 0.18 -0.04 1.99 2.16 3knm01 GLU 27 HG2 0.08 0.04 -0.20 -0.04 2.34 2.22 3knm01 GLU 27 HG3 0.15 0.13 0.07 -0.04 2.34 2.65 3knm01 GLY 28 H 0.12 0.48 0.29 -0.55 8.43 8.76 3knm01 GLY 28 HA2 0.06 0.02 0.36 -0.51 4.01 3.94 3knm01 GLY 28 HA3 0.06 0.15 0.82 -0.51 4.01 4.53 3knm01 GLN 29 H 0.09 0.21 0.13 -0.55 8.47 8.35 3knm01 GLN 29 HA 0.05 0.15 0.96 -0.75 4.36 4.76 3knm01 GLN 29 HB2 0.06 0.02 0.11 -0.04 2.15 2.30 3knm01 GLN 29 HB3 0.04 0.08 0.01 -0.04 2.02 2.10 3knm01 GLN 29 HG2 0.07 0.02 -0.11 -0.04 2.40 2.35 3knm01 GLN 29 HG3 0.11 0.08 -0.27 -0.04 2.39 2.27 3knm01 GLN 29 HE21 0.13 0.09 0.01 -0.04 6.97 7.15 3knm01 GLN 29 HE22 0.26 0.05 -0.05 -0.04 7.69 7.90 3knm01 VAL 30 H 0.03 0.12 0.19 -0.55 8.24 8.03 3knm01 VAL 30 HA 0.03 0.18 0.56 -0.75 4.13 4.14 3knm01 VAL 30 HB 0.02 0.01 -0.01 -0.04 2.12 2.09 3knm01 VAL 30 HG13 0.02 0.01 0.00 -0.04 0.97 0.96 3knm01 VAL 30 HG23 0.02 -0.01 0.11 -0.04 0.95 1.03 3knm01 VAL 31 H 0.02 0.56 0.37 -0.55 8.24 8.64 3knm01 VAL 31 HA 0.01 0.10 0.71 -0.75 4.13 4.20 3knm01 VAL 31 HB 0.02 0.00 -0.04 -0.04 2.12 2.06 3knm01 VAL 31 HG13 0.01 0.02 -0.36 -0.04 0.97 0.60 3knm01 VAL 31 HG23 0.02 0.01 -0.16 -0.04 0.95 0.78 3knm01 ARG 32 H 0.01 0.16 0.13 -0.55 8.46 8.21 3knm01 ARG 32 HA 0.02 0.08 0.76 -0.75 4.34 4.45 3knm01 ARG 32 HB2 0.01 0.01 0.05 -0.04 1.90 1.93 3knm01 ARG 32 HB3 0.01 0.05 0.07 -0.04 1.80 1.88 3knm01 ARG 32 HG2 0.01 0.01 0.00 -0.04 1.67 1.65 3knm01 ARG 32 HG3 0.01 -0.04 -0.10 -0.04 1.67 1.50 3knm01 ARG 32 HD2 0.00 0.01 -0.02 -0.04 3.22 3.18 3knm01 ARG 32 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 3knm01 ALA 33 H 0.02 0.06 0.02 -0.55 8.40 7.95 3knm01 ALA 33 HA 0.06 -0.08 -0.07 -0.75 4.34 3.50 3knm01 ALA 33 HB3 0.04 0.02 -0.18 -0.04 1.41 1.25 3knm01 GLY 34 H 0.12 0.53 -0.05 -0.55 8.43 8.49 3knm01 GLY 34 HA2 -0.09 0.01 0.31 -0.51 4.01 3.73 3knm01 GLY 34 HA3 -0.03 0.15 0.72 -0.51 4.01 4.33 3knm01 ASN 35 H 0.03 0.50 -0.47 -0.55 8.53 8.04 3knm01 ASN 35 HA 0.01 -0.02 0.33 -0.75 4.76 4.32 3knm01 ASN 35 HB2 0.03 0.08 0.07 -0.04 2.88 3.03 3knm01 ASN 35 HB3 0.01 0.09 -0.10 -0.04 2.79 2.75 3knm01 ASN 35 HD21 0.00 -0.01 0.07 -0.04 7.03 7.05 3knm01 ASN 35 HD22 0.00 0.10 0.02 -0.04 7.74 7.82 3knm01 ILE 36 H 0.01 0.07 0.21 -0.55 8.25 7.99 3knm01 ILE 36 HA 0.13 0.04 0.71 -0.75 4.18 4.31 3knm01 ILE 36 HB 0.06 0.03 0.05 -0.04 1.89 2.00 3knm01 ILE 36 HG12 -0.00 0.00 -0.08 -0.04 1.49 1.37 3knm01 ILE 36 HG13 -0.01 -0.03 -0.08 -0.04 1.21 1.05 3knm01 ILE 36 HG23 -0.01 0.01 0.08 -0.04 0.93 0.97 3knm01 ILE 36 HD13 -0.01 0.03 -0.65 -0.04 0.88 0.21 3knm01 LEU 37 H 0.04 0.64 0.44 -0.55 8.37 8.94 3knm01 LEU 37 HA -0.05 0.13 0.75 -0.75 4.35 4.43 3knm01 LEU 37 HB2 -0.11 0.00 -0.21 -0.04 1.64 1.29 3knm01 LEU 37 HB3 -0.15 -0.01 -0.12 -0.04 1.64 1.31 3knm01 LEU 37 HG -0.01 -0.11 -0.33 -0.04 1.64 1.15 3knm01 LEU 37 HD13 -0.11 0.01 -0.35 -0.04 0.93 0.43 3knm01 LEU 37 HD23 -0.02 0.01 -0.35 -0.04 0.89 0.50 3knm01 VAL 38 H -0.04 0.52 0.27 -0.55 8.24 8.45 3knm01 VAL 38 HA -0.08 0.06 0.95 -0.75 4.13 4.31 3knm01 VAL 38 HB -0.16 -0.02 -0.02 -0.04 2.12 1.88 3knm01 VAL 38 HG13 0.01 0.01 -0.42 -0.04 0.97 0.53 3knm01 VAL 38 HG23 -0.38 -0.00 -0.11 -0.04 0.95 0.42 3knm01 ARG 39 H -0.01 0.96 0.32 -0.55 8.46 9.18 3knm01 ARG 39 HA 0.04 0.08 0.78 -0.75 4.34 4.48 3knm01 ARG 39 HB2 0.01 0.02 0.20 -0.04 1.90 2.09 3knm01 ARG 39 HB3 0.02 0.03 0.07 -0.04 1.80 1.87 3knm01 ARG 39 HG2 0.00 -0.07 -0.12 -0.04 1.67 1.43 3knm01 ARG 39 HG3 0.00 0.11 0.01 -0.04 1.67 1.75 3knm01 ARG 39 HD2 0.01 0.03 0.05 -0.04 3.22 3.27 3knm01 ARG 39 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 3knm01 GLN 40 H 0.09 0.37 0.08 -0.55 8.47 8.46 3knm01 GLN 40 HA 0.10 0.02 0.92 -0.75 4.36 4.65 3knm01 GLN 40 HB2 0.16 -0.20 -0.02 -0.04 2.15 2.05 3knm01 GLN 40 HB3 0.17 -0.01 -0.33 -0.04 2.02 1.81 3knm01 GLN 40 HG2 0.14 0.06 -0.08 -0.04 2.40 2.48 3knm01 GLN 40 HG3 0.20 0.48 -0.07 -0.04 2.39 2.96 3knm01 GLN 40 HE21 0.06 0.31 0.09 -0.04 6.97 7.39 3knm01 GLN 40 HE22 0.11 0.81 0.21 -0.04 7.69 8.78 3knm01 ARG 41 H 0.10 0.00 0.12 -0.55 8.46 8.13 3knm01 ARG 41 HA 0.07 0.06 0.38 -0.75 4.34 4.10 3knm01 ARG 41 HB2 0.08 -0.24 0.20 -0.04 1.90 1.90 3knm01 ARG 41 HB3 0.06 0.05 0.07 -0.04 1.80 1.95 3knm01 ARG 41 HG2 0.05 0.03 0.06 -0.04 1.67 1.76 3knm01 ARG 41 HG3 0.05 0.03 0.06 -0.04 1.67 1.77 3knm01 ARG 41 HD2 0.09 0.00 0.21 -0.04 3.22 3.48 3knm01 ARG 41 HD3 0.08 0.00 0.09 -0.04 3.22 3.35 3knm01 GLY 42 H 0.12 -0.07 -0.03 -0.55 8.43 7.91 3knm01 GLY 42 HA2 0.62 0.30 0.76 -0.51 4.01 5.18 3knm01 GLY 42 HA3 0.15 -0.05 0.34 -0.51 4.01 3.94 3knm01 THR 43 H -0.17 0.15 0.01 -0.55 8.28 7.72 3knm01 THR 43 HA -0.19 0.32 0.75 -0.75 4.39 4.52 3knm01 THR 43 HB -0.64 -0.02 0.03 -0.04 4.32 3.66 3knm01 THR 43 HG23 -0.20 -0.01 0.01 -0.04 1.22 0.99 3knm01 ARG 44 H 0.02 0.12 -0.64 -0.55 8.46 7.41 3knm01 ARG 44 HA -0.10 0.01 0.29 -0.75 4.34 3.78 3knm01 ARG 44 HB2 0.12 -0.02 0.01 -0.04 1.90 1.96 3knm01 ARG 44 HB3 0.02 0.06 -0.13 -0.04 1.80 1.71 3knm01 ARG 44 HG2 -0.06 0.05 0.04 -0.04 1.67 1.66 3knm01 ARG 44 HG3 0.02 -0.11 0.02 -0.04 1.67 1.56 3knm01 ARG 44 HD2 0.10 -0.08 0.03 -0.04 3.22 3.23 3knm01 ARG 44 HD3 0.09 0.05 -0.02 -0.04 3.22 3.29 3knm01 PHE 45 H 0.14 0.15 -0.31 -0.55 8.34 7.77 3knm01 PHE 45 HA -0.11 0.21 0.93 -0.75 4.62 4.90 3knm01 PHE 45 HB2 -0.05 -0.07 -0.02 -0.04 3.15 2.97 3knm01 PHE 45 HB3 -0.14 0.10 -0.13 -0.04 3.06 2.85 3knm01 PHE 45 HD2 -0.00 -0.00 -0.21 -0.04 7.28 7.03 3knm01 PHE 45 HE2 0.29 -0.04 -0.07 -0.04 7.38 7.51 3knm01 PHE 45 HZ 0.19 -0.02 -0.04 -0.04 7.32 7.40 3knm01 LYS 46 H -0.26 0.66 0.36 -0.55 8.42 8.62 3knm01 LYS 46 HA -0.22 0.11 0.72 -0.75 4.32 4.18 3knm01 LYS 46 HB2 -1.28 -0.01 0.01 -0.04 1.87 0.56 3knm01 LYS 46 HB3 -0.50 -0.03 0.05 -0.04 1.79 1.27 3knm01 LYS 46 HG2 -0.28 0.01 -0.04 -0.04 1.46 1.11 3knm01 LYS 46 HG3 -0.35 -0.02 0.00 -0.04 1.46 1.05 3knm01 LYS 46 HD2 -0.62 0.01 -0.00 -0.04 1.69 1.04 3knm01 LYS 46 HD3 -0.27 -0.03 -0.01 -0.04 1.68 1.32 3knm01 LYS 46 HE2 -0.14 -0.03 -0.03 -0.04 2.99 2.75 3knm01 LYS 46 HE3 -0.14 -0.09 -0.02 -0.04 2.99 2.70 3knm01 PRO 47 HA -0.13 0.07 0.24 -0.51 4.44 4.11 3knm01 PRO 47 HB2 -0.07 0.14 0.32 -0.04 2.28 2.63 3knm01 PRO 47 HB3 -0.13 -0.07 0.03 -0.04 2.02 1.81 3knm01 PRO 47 HG2 -0.03 0.01 -0.08 -0.04 2.03 1.89 3knm01 PRO 47 HG3 -0.06 0.01 0.08 -0.04 2.03 2.02 3knm01 PRO 47 HD2 -0.21 0.07 0.15 -0.04 3.68 3.65 3knm01 PRO 47 HD3 -0.13 0.14 0.17 -0.04 3.65 3.78 3knm01 GLY 48 H 0.02 0.38 0.26 -0.55 8.43 8.54 3knm01 GLY 48 HA2 0.27 0.00 0.24 -0.51 4.01 4.01 3knm01 GLY 48 HA3 0.45 0.15 0.52 -0.51 4.01 4.62 3knm01 LYS 49 H 0.22 0.15 0.03 -0.55 8.42 8.26 3knm01 LYS 49 HA -0.01 0.02 0.35 -0.75 4.32 3.92 3knm01 LYS 49 HB2 -0.10 -0.07 0.12 -0.04 1.87 1.78 3knm01 LYS 49 HB3 -0.05 0.08 -0.04 -0.04 1.79 1.74 3knm01 LYS 49 HG2 -0.13 0.03 0.01 -0.04 1.46 1.34 3knm01 LYS 49 HG3 -0.35 -0.02 0.04 -0.04 1.46 1.10 3knm01 LYS 49 HD2 -0.13 0.02 -0.03 -0.04 1.69 1.52 3knm01 LYS 49 HD3 -0.18 0.02 -0.02 -0.04 1.68 1.47 3knm01 LYS 49 HE2 -0.61 0.01 -0.03 -0.04 2.99 2.32 3knm01 LYS 49 HE3 -0.58 -0.05 -0.03 -0.04 2.99 2.29 3knm01 ASN 50 H 0.01 0.12 0.30 -0.55 8.53 8.42 3knm01 ASN 50 HA -0.00 -0.01 0.36 -0.75 4.76 4.36 3knm01 ASN 50 HB2 0.02 0.27 0.06 -0.04 2.88 3.18 3knm01 ASN 50 HB3 0.01 -0.12 0.21 -0.04 2.79 2.84 3knm01 ASN 50 HD21 -0.00 -0.01 -0.09 -0.04 7.03 6.88 3knm01 ASN 50 HD22 0.00 0.03 -0.37 -0.04 7.74 7.36 3knm01 VAL 51 H -0.04 0.38 0.07 -0.55 8.24 8.10 3knm01 VAL 51 HA -0.18 0.25 0.77 -0.75 4.13 4.22 3knm01 VAL 51 HB -0.08 -0.16 -0.06 -0.04 2.12 1.77 3knm01 VAL 51 HG13 -0.20 0.04 -0.13 -0.04 0.97 0.64 3knm01 VAL 51 HG23 -0.04 0.08 -0.57 -0.04 0.95 0.39 3knm01 GLY 52 H -0.81 0.37 0.17 -0.55 8.43 7.61 3knm01 GLY 52 HA2 -0.26 0.18 0.98 -0.51 4.01 4.40 3knm01 GLY 52 HA3 -0.44 0.01 0.30 -0.51 4.01 3.38 3knm01 MET 53 H -0.11 0.21 0.19 -0.55 8.47 8.20 3knm01 MET 53 HA 0.01 0.35 1.07 -0.75 4.52 5.19 3knm01 MET 53 HB2 0.10 -0.01 -0.37 -0.04 2.15 1.83 3knm01 MET 53 HB3 -0.06 -0.01 -0.33 -0.04 2.03 1.59 3knm01 MET 53 HG2 -0.06 -0.08 0.01 -0.04 2.63 2.46 3knm01 MET 53 HG3 0.04 -0.03 0.04 -0.04 2.56 2.57 3knm01 MET 53 HE3 0.11 -0.01 -0.08 -0.04 2.10 2.09 3knm01 GLY 54 H 0.28 0.32 0.17 -0.55 8.43 8.64 3knm01 GLY 54 HA2 0.14 0.20 0.70 -0.51 4.01 4.54 3knm01 GLY 54 HA3 0.14 0.00 0.37 -0.51 4.01 4.01 3knm01 ARG 55 H 0.04 0.15 0.16 -0.55 8.46 8.26 3knm01 ARG 55 HA 0.00 0.08 0.41 -0.75 4.34 4.08 3knm01 ARG 55 HB2 -0.02 -0.07 0.13 -0.04 1.90 1.89 3knm01 ARG 55 HB3 -0.05 0.00 0.03 -0.04 1.80 1.73 3knm01 ARG 55 HG2 0.00 0.03 0.13 -0.04 1.67 1.79 3knm01 ARG 55 HG3 0.00 -0.02 0.13 -0.04 1.67 1.74 3knm01 ARG 55 HD2 -0.01 0.01 0.04 -0.04 3.22 3.23 3knm01 ARG 55 HD3 -0.02 0.01 0.04 -0.04 3.22 3.21 3knm01 ASP 56 H -0.04 0.01 -0.18 -0.55 8.40 7.64 3knm01 ASP 56 HA -0.39 0.19 0.68 -0.75 4.63 4.35 3knm01 ASP 56 HB2 -0.09 0.10 0.23 -0.04 2.71 2.91 3knm01 ASP 56 HB3 -0.09 -0.02 0.10 -0.04 2.70 2.64 3knm01 PHE 57 H 0.09 0.63 -0.28 -0.55 8.34 8.23 3knm01 PHE 57 HA 0.01 0.01 0.18 -0.75 4.62 4.07 3knm01 PHE 57 HB2 0.02 0.36 0.11 -0.04 3.15 3.60 3knm01 PHE 57 HB3 0.01 -0.06 0.09 -0.04 3.06 3.06 3knm01 PHE 57 HD2 0.01 0.06 -0.10 -0.04 7.28 7.21 3knm01 PHE 57 HE2 0.00 -0.05 -0.01 -0.04 7.38 7.29 3knm01 PHE 57 HZ 0.00 -0.04 -0.01 -0.04 7.32 7.22 3knm01 THR 58 H 0.11 -0.08 -0.40 -0.55 8.28 7.36 3knm01 THR 58 HA 0.09 0.19 0.65 -0.75 4.39 4.57 3knm01 THR 58 HB 0.12 -0.18 0.10 -0.04 4.32 4.31 3knm01 THR 58 HG23 0.09 0.03 -0.11 -0.04 1.22 1.19 3knm01 LEU 59 H 0.04 0.54 0.43 -0.55 8.37 8.83 3knm01 LEU 59 HA -0.12 0.26 0.79 -0.75 4.35 4.52 3knm01 LEU 59 HB2 -0.09 -0.18 0.12 -0.04 1.64 1.45 3knm01 LEU 59 HB3 -0.15 0.03 -0.06 -0.04 1.64 1.42 3knm01 LEU 59 HG 0.00 0.15 -0.00 -0.04 1.64 1.75 3knm01 LEU 59 HD13 -0.07 0.09 -0.32 -0.04 0.93 0.59 3knm01 LEU 59 HD23 -0.09 0.00 -0.24 -0.04 0.89 0.52 3knm01 PHE 60 H -0.53 0.64 0.37 -0.55 8.34 8.26 3knm01 PHE 60 HA -0.04 -0.09 0.94 -0.75 4.62 4.68 3knm01 PHE 60 HB2 -0.02 0.15 -0.08 -0.04 3.15 3.17 3knm01 PHE 60 HB3 -0.02 -0.05 -0.19 -0.04 3.06 2.77 3knm01 PHE 60 HD2 -0.00 0.26 -0.23 -0.04 7.28 7.26 3knm01 PHE 60 HE2 0.00 -0.08 -0.20 -0.04 7.38 7.07 3knm01 PHE 60 HZ 0.01 -0.03 -0.16 -0.04 7.32 7.10 3knm01 ALA 61 H 0.19 0.78 0.09 -0.55 8.40 8.91 3knm01 ALA 61 HA 0.03 0.22 0.61 -0.75 4.34 4.45 3knm01 ALA 61 HB3 0.06 -0.00 -0.08 -0.04 1.41 1.35 3knm01 LEU 62 H 0.05 0.38 0.24 -0.55 8.37 8.49 3knm01 LEU 62 HA 0.16 0.12 0.77 -0.75 4.35 4.64 3knm01 LEU 62 HB2 0.02 0.11 -0.08 -0.04 1.64 1.65 3knm01 LEU 62 HB3 0.06 -0.02 0.07 -0.04 1.64 1.71 3knm01 LEU 62 HG -0.04 0.03 -0.47 -0.04 1.64 1.11 3knm01 LEU 62 HD13 -0.06 -0.03 -0.41 -0.04 0.93 0.39 3knm01 LEU 62 HD23 0.23 0.01 -0.06 -0.04 0.89 1.03 3knm01 VAL 63 H 0.05 0.12 0.03 -0.55 8.24 7.89 3knm01 VAL 63 HA 0.03 -0.02 0.56 -0.75 4.13 3.94 3knm01 VAL 63 HB 0.02 0.13 0.07 -0.04 2.12 2.31 3knm01 VAL 63 HG13 0.02 -0.03 -0.23 -0.04 0.97 0.69 3knm01 VAL 63 HG23 0.02 -0.01 -0.26 -0.04 0.95 0.66 3knm01 ASP 64 H 0.02 0.08 0.19 -0.55 8.40 8.15 3knm01 ASP 64 HA 0.02 0.47 0.71 -0.75 4.63 5.08 3knm01 ASP 64 HB2 0.01 -0.01 0.26 -0.04 2.71 2.94 3knm01 ASP 64 HB3 0.01 0.06 0.10 -0.04 2.70 2.83 3knm01 GLY 65 H 0.02 0.43 0.41 -0.55 8.43 8.75 3knm01 GLY 65 HA2 0.02 -0.02 0.46 -0.51 4.01 3.96 3knm01 GLY 65 HA3 0.02 0.10 0.09 -0.51 4.01 3.72 3knm01 VAL 66 H 0.03 0.63 -0.02 -0.55 8.24 8.33 3knm01 VAL 66 HA 0.03 0.20 0.88 -0.75 4.13 4.49 3knm01 VAL 66 HB 0.04 0.08 0.03 -0.04 2.12 2.23 3knm01 VAL 66 HG13 0.05 0.03 -0.16 -0.04 0.97 0.85 3knm01 VAL 66 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.72 3knm01 VAL 67 H 0.06 0.29 0.16 -0.55 8.24 8.20 3knm01 VAL 67 HA 0.03 0.36 0.73 -0.75 4.13 4.49 3knm01 VAL 67 HB 0.11 -0.11 0.13 -0.04 2.12 2.21 3knm01 VAL 67 HG13 0.11 -0.01 -0.30 -0.04 0.97 0.73 3knm01 VAL 67 HG23 0.02 0.06 -0.10 -0.04 0.95 0.89 3knm01 GLU 68 H 0.01 0.52 0.23 -0.55 8.60 8.82 3knm01 GLU 68 HA 0.21 -0.06 0.55 -0.75 4.29 4.24 3knm01 GLU 68 HB2 0.14 0.05 0.05 -0.04 2.09 2.29 3knm01 GLU 68 HB3 0.11 0.13 -0.08 -0.04 1.99 2.10 3knm01 GLU 68 HG2 0.12 0.04 -0.16 -0.04 2.34 2.30 3knm01 GLU 68 HG3 0.25 -0.06 -0.01 -0.04 2.34 2.48 3knm01 PHE 69 H 0.46 0.07 0.17 -0.55 8.34 8.49 3knm01 PHE 69 HA -0.01 0.27 0.88 -0.75 4.62 5.00 3knm01 PHE 69 HB2 0.07 -0.05 0.13 -0.04 3.15 3.26 3knm01 PHE 69 HB3 0.12 0.04 0.05 -0.04 3.06 3.22 3knm01 PHE 69 HD2 0.18 -0.07 -0.02 -0.04 7.28 7.33 3knm01 PHE 69 HE2 -0.38 0.02 -0.11 -0.04 7.38 6.87 3knm01 PHE 69 HZ -0.23 0.14 0.02 -0.04 7.32 7.21 3knm01 GLN 70 H 0.12 0.67 0.43 -0.55 8.47 9.14 3knm01 GLN 70 HA 0.14 0.11 0.81 -0.75 4.36 4.66 3knm01 GLN 70 HB2 0.20 0.08 -0.25 -0.04 2.15 2.13 3knm01 GLN 70 HB3 0.12 -0.03 0.02 -0.04 2.02 2.08 3knm01 GLN 70 HG2 0.07 -0.05 -0.30 -0.04 2.40 2.08 3knm01 GLN 70 HG3 0.09 0.02 0.01 -0.04 2.39 2.47 3knm01 GLN 70 HE21 -0.04 -0.01 -0.07 -0.04 6.97 6.82 3knm01 GLN 70 HE22 0.01 0.02 -0.07 -0.04 7.69 7.61 3knm01 ASP 71 H 0.09 0.22 0.12 -0.55 8.40 8.28 3knm01 ASP 71 HA 0.11 0.28 1.27 -0.75 4.63 5.53 3knm01 ASP 71 HB2 0.08 0.02 0.05 -0.04 2.71 2.82 3knm01 ASP 71 HB3 0.05 0.02 0.26 -0.04 2.70 2.99 3knm01 ARG 72 H 0.13 0.53 0.14 -0.55 8.46 8.71 3knm01 ARG 72 HA -0.01 0.07 0.43 -0.75 4.34 4.08 3knm01 ARG 72 HB2 0.11 0.12 -0.28 -0.04 1.90 1.81 3knm01 ARG 72 HB3 -0.05 -0.04 0.05 -0.04 1.80 1.72 3knm01 ARG 72 HG2 -0.20 -0.04 -0.14 -0.04 1.67 1.25 3knm01 ARG 72 HG3 -0.85 0.05 -0.13 -0.04 1.67 0.71 3knm01 ARG 72 HD2 -0.10 -0.02 -0.11 -0.04 3.22 2.95 3knm01 ARG 72 HD3 -0.28 -0.01 -0.08 -0.04 3.22 2.81 3knm01 GLY 73 H 0.04 0.04 -0.73 -0.55 8.43 7.23 3knm01 GLY 73 HA2 0.02 0.06 0.26 -0.51 4.01 3.84 3knm01 GLY 73 HA3 0.01 0.08 0.46 -0.51 4.01 4.05 3knm01 ARG 74 H 0.01 0.20 0.20 -0.55 8.46 8.31 3knm01 ARG 74 HA 0.00 0.06 0.41 -0.75 4.34 4.06 3knm01 ARG 74 HB2 0.00 0.03 0.11 -0.04 1.90 2.00 3knm01 ARG 74 HB3 0.00 0.03 0.17 -0.04 1.80 1.96 3knm01 ARG 74 HG2 0.00 -0.05 0.08 -0.04 1.67 1.66 3knm01 ARG 74 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 3knm01 ARG 74 HD2 -0.00 0.01 0.05 -0.04 3.22 3.24 3knm01 ARG 74 HD3 -0.00 0.02 0.06 -0.04 3.22 3.25 3knm01 LEU 75 H 0.04 0.03 -1.58 -0.55 8.37 6.31 3knm01 LEU 75 HA 0.05 0.20 0.85 -0.75 4.35 4.69 3knm01 LEU 75 HB2 0.02 0.20 -0.04 -0.04 1.64 1.78 3knm01 LEU 75 HB3 0.07 -0.05 -0.06 -0.04 1.64 1.56 3knm01 LEU 75 HG 0.02 0.02 -0.08 -0.04 1.64 1.56 3knm01 LEU 75 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3knm01 LEU 75 HD23 0.07 -0.01 0.05 -0.04 0.89 0.96 3knm01 GLY 76 H 0.05 0.59 -0.13 -0.55 8.43 8.39 3knm01 GLY 76 HA2 -0.01 0.04 0.29 -0.51 4.01 3.83 3knm01 GLY 76 HA3 0.07 0.25 0.83 -0.51 4.01 4.64 3knm01 ARG 77 H -0.11 0.28 0.24 -0.55 8.46 8.32 3knm01 ARG 77 HA 0.13 0.18 1.15 -0.75 4.34 5.05 3knm01 ARG 77 HB2 -0.38 0.07 0.31 -0.04 1.90 1.86 3knm01 ARG 77 HB3 -0.04 0.01 0.13 -0.04 1.80 1.86 3knm01 ARG 77 HG2 -0.06 -0.04 -0.06 -0.04 1.67 1.47 3knm01 ARG 77 HG3 -0.18 0.01 0.06 -0.04 1.67 1.51 3knm01 ARG 77 HD2 -0.18 -0.03 0.01 -0.04 3.22 2.97 3knm01 ARG 77 HD3 -0.60 0.07 0.04 -0.04 3.22 2.69 3knm01 TYR 78 H 0.27 0.61 0.40 -0.55 8.29 9.02 3knm01 TYR 78 HA -0.07 0.45 1.16 -0.75 4.56 5.35 3knm01 TYR 78 HB2 -0.07 -0.14 0.03 -0.04 3.06 2.84 3knm01 TYR 78 HB3 -0.22 0.11 0.03 -0.04 2.98 2.86 3knm01 TYR 78 HD2 0.03 -0.03 -0.33 -0.04 7.15 6.78 3knm01 TYR 78 HE2 0.00 0.08 -0.20 -0.04 6.85 6.70 3knm01 VAL 79 H -0.23 0.68 0.21 -0.55 8.24 8.35 3knm01 VAL 79 HA -0.60 0.12 0.93 -0.75 4.13 3.82 3knm01 VAL 79 HB -0.35 0.01 -0.03 -0.04 2.12 1.71 3knm01 VAL 79 HG13 -0.75 -0.01 -0.21 -0.04 0.97 -0.04 3knm01 VAL 79 HG23 -0.63 0.01 -0.24 -0.04 0.95 0.04 3knm01 HIS 80 H -0.31 0.65 0.23 -0.55 8.41 8.44 3knm01 HIS 80 HA -0.06 0.25 0.79 -0.75 4.63 4.86 3knm01 HIS 80 HB2 -0.01 -0.02 -0.08 -0.04 3.26 3.12 3knm01 HIS 80 HB3 -0.01 -0.01 0.10 -0.04 3.20 3.24 3knm01 HIS 80 HD2 0.01 0.06 -0.12 -0.04 6.97 6.89 3knm01 HIS 80 HE1 0.02 0.05 -0.06 -0.04 7.75 7.72 3knm01 VAL 81 H 0.08 0.81 0.07 -0.55 8.24 8.65 3knm01 VAL 81 HA 0.04 0.40 0.93 -0.75 4.13 4.74 3knm01 VAL 81 HB 0.02 0.03 0.22 -0.04 2.12 2.35 3knm01 VAL 81 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.70 3knm01 VAL 81 HG23 -0.01 -0.06 -0.27 -0.04 0.95 0.58 3knm01 ARG 82 H 0.06 0.15 -0.08 -0.55 8.46 8.03 3knm01 ARG 82 HA 0.01 0.01 0.43 -0.75 4.34 4.03 3knm01 ARG 82 HB2 0.01 0.06 0.06 -0.04 1.90 2.00 3knm01 ARG 82 HB3 0.01 -0.06 0.08 -0.04 1.80 1.79 3knm01 ARG 82 HG2 0.06 -0.00 -0.03 -0.04 1.67 1.65 3knm01 ARG 82 HG3 0.04 -0.02 0.13 -0.04 1.67 1.78 3knm01 ARG 82 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 3knm01 ARG 82 HD3 0.05 -0.00 -0.06 -0.04 3.22 3.17 3knm01 PRO 83 HA 0.02 -0.01 0.50 -0.51 4.44 4.44 3knm01 PRO 83 HB2 0.01 0.04 0.07 -0.04 2.28 2.36 3knm01 PRO 83 HB3 0.01 0.04 0.02 -0.04 2.02 2.05 3knm01 PRO 83 HG2 0.00 -0.04 -0.16 -0.04 2.03 1.79 3knm01 PRO 83 HG3 0.00 -0.01 -0.00 -0.04 2.03 1.98 3knm01 PRO 83 HD2 0.00 -0.05 0.18 -0.04 3.68 3.77 3knm01 PRO 83 HD3 0.01 0.27 0.25 -0.04 3.65 4.13 3knm01 LEU 84 H 0.01 0.31 0.23 -0.55 8.37 8.38 3knm01 LEU 84 HA 0.01 0.09 0.81 -0.75 4.35 4.51 3knm01 LEU 84 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 3knm01 LEU 84 HB3 0.01 0.01 0.05 -0.04 1.64 1.67 3knm01 LEU 84 HG 0.02 0.01 -0.13 -0.04 1.64 1.49 3knm01 LEU 84 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 3knm01 LEU 84 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.81 3knm01 ALA 85 H 0.01 0.11 0.02 -0.55 8.40 7.99 3knm01 ALA 85 HA 0.00 0.19 0.49 -0.75 4.34 4.27 3knm01 ALA 85 HB3 0.00 0.02 0.02 -0.04 1.41 1.42