============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 3 0.840 42.001 -6.173 69.341 -99.200 -91.000 HIS 7 0.900 42.908 1.131 54.305 -99.200 -91.000 HIS 42 0.900 28.336 0.485 69.952 -99.200 -91.000 PHE 44 1.000 39.143 -0.456 70.398 -99.200 -91.000 TYR 58 0.840 34.145 1.328 57.073 -99.200 -91.000 TYR 64 0.840 36.560 16.627 59.171 -99.200 -91.000 HIS 74 0.900 32.104 5.436 74.224 -99.200 -91.000 HIS 76 0.900 30.134 8.627 71.211 -99.200 -91.000 HIS 78 0.900 25.233 11.391 70.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k3sH1 GLY 0 HA2 -0.04 -0.02 0.06 -0.51 4.01 3.51 3k3sH1 GLY 0 HA3 -0.04 -0.01 0.05 -0.51 4.01 3.50 3k3sH1 GLN 2 HA -0.04 -0.05 0.17 -0.75 4.36 3.68 3k3sH1 GLN 2 HB2 -0.09 0.03 -0.00 -0.04 2.15 2.04 3k3sH1 GLN 2 HB3 0.10 -0.06 0.00 -0.04 2.02 2.01 3k3sH1 GLN 2 HG2 -0.07 0.03 -0.08 -0.04 2.40 2.24 3k3sH1 GLN 2 HG3 0.01 0.02 -0.03 -0.04 2.39 2.34 3k3sH1 GLN 2 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 3k3sH1 GLN 2 HE22 0.04 0.00 -0.03 -0.04 7.69 7.66 3k3sH1 TYR 3 H -0.53 0.52 0.22 -0.55 8.29 7.94 3k3sH1 TYR 3 HA 0.09 0.15 0.72 -0.75 4.56 4.76 3k3sH1 TYR 3 HB2 0.15 -0.07 -0.12 -0.04 3.06 2.98 3k3sH1 TYR 3 HB3 0.26 0.02 -0.12 -0.04 2.98 3.10 3k3sH1 TYR 3 HD2 0.09 -0.03 -0.36 -0.04 7.15 6.80 3k3sH1 TYR 3 HE2 0.05 0.08 -0.07 -0.04 6.85 6.87 3k3sH1 ILE 4 H 0.15 0.43 0.19 -0.55 8.25 8.47 3k3sH1 ILE 4 HA 0.08 0.16 0.63 -0.75 4.18 4.30 3k3sH1 ILE 4 HB 0.02 0.10 -0.12 -0.04 1.89 1.85 3k3sH1 ILE 4 HG12 0.03 -0.13 -0.51 -0.04 1.49 0.83 3k3sH1 ILE 4 HG13 0.03 0.08 -0.07 -0.04 1.21 1.21 3k3sH1 ILE 4 HG23 0.04 -0.00 0.03 -0.04 0.93 0.95 3k3sH1 ILE 4 HD13 0.03 0.01 -0.06 -0.04 0.88 0.81 3k3sH1 LYS 5 H 0.08 0.24 0.03 -0.55 8.42 8.21 3k3sH1 LYS 5 HA -0.04 0.14 0.87 -0.75 4.32 4.53 3k3sH1 LYS 5 HB2 -0.00 0.03 0.02 -0.04 1.87 1.87 3k3sH1 LYS 5 HB3 0.03 -0.00 0.10 -0.04 1.79 1.88 3k3sH1 LYS 5 HG2 -0.00 -0.05 -0.28 -0.04 1.46 1.09 3k3sH1 LYS 5 HG3 -0.04 0.07 -0.03 -0.04 1.46 1.42 3k3sH1 LYS 5 HD2 -0.01 0.00 -0.11 -0.04 1.69 1.53 3k3sH1 LYS 5 HD3 0.01 -0.09 -0.10 -0.04 1.68 1.46 3k3sH1 LYS 5 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 3k3sH1 LYS 5 HE3 -0.01 0.31 -0.03 -0.04 2.99 3.22 3k3sH1 ILE 6 H -0.03 0.16 0.08 -0.55 8.25 7.91 3k3sH1 ILE 6 HA 0.04 0.12 0.10 -0.75 4.18 3.69 3k3sH1 ILE 6 HB -0.01 -0.20 0.17 -0.04 1.89 1.80 3k3sH1 ILE 6 HG12 0.06 0.06 -0.02 -0.04 1.49 1.56 3k3sH1 ILE 6 HG13 -0.01 0.04 -0.01 -0.04 1.21 1.19 3k3sH1 ILE 6 HG23 0.19 0.02 -0.07 -0.04 0.93 1.03 3k3sH1 ILE 6 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 3k3sH1 HIS 7 H 0.07 0.12 -0.05 -0.55 8.41 8.00 3k3sH1 HIS 7 HA 0.01 0.26 0.80 -0.75 4.63 4.94 3k3sH1 HIS 7 HB2 0.03 0.04 -0.33 -0.04 3.26 2.96 3k3sH1 HIS 7 HB3 -0.01 -0.23 -0.06 -0.04 3.20 2.85 3k3sH1 HIS 7 HD2 0.03 0.10 -0.13 -0.04 6.97 6.93 3k3sH1 HIS 7 HE1 0.00 0.08 0.01 -0.04 7.75 7.80 3k3sH1 ALA 8 H -0.45 0.20 0.11 -0.55 8.40 7.72 3k3sH1 ALA 8 HA -0.03 0.12 0.27 -0.75 4.34 3.95 3k3sH1 ALA 8 HB3 -0.10 0.02 0.09 -0.04 1.41 1.38 3k3sH1 LEU 9 H 0.54 -0.03 -0.36 -0.55 8.37 7.97 3k3sH1 LEU 9 HA 0.06 0.18 0.46 -0.75 4.35 4.30 3k3sH1 LEU 9 HB2 0.11 -0.11 -0.09 -0.04 1.64 1.51 3k3sH1 LEU 9 HB3 0.03 0.03 -0.01 -0.04 1.64 1.65 3k3sH1 LEU 9 HG 0.29 -0.08 -0.02 -0.04 1.64 1.78 3k3sH1 LEU 9 HD13 0.03 0.03 -0.02 -0.04 0.93 0.93 3k3sH1 LEU 9 HD23 0.06 0.02 -0.06 -0.04 0.89 0.86 3k3sH1 ASP 10 H 0.08 0.40 -0.34 -0.55 8.40 8.00 3k3sH1 ASP 10 HA -0.05 -0.02 0.14 -0.75 4.63 3.94 3k3sH1 ASP 10 HB2 -0.03 0.13 0.12 -0.04 2.71 2.88 3k3sH1 ASP 10 HB3 -0.10 0.05 0.23 -0.04 2.70 2.84 3k3sH1 ASN 11 H -0.08 0.26 0.32 -0.55 8.53 8.49 3k3sH1 ASN 11 HA -0.05 0.28 0.95 -0.75 4.76 5.19 3k3sH1 ASN 11 HB2 -0.03 -0.03 0.21 -0.04 2.88 2.98 3k3sH1 ASN 11 HB3 -0.03 0.10 0.02 -0.04 2.79 2.84 3k3sH1 ASN 11 HD21 -0.04 0.46 0.25 -0.04 7.03 7.66 3k3sH1 ASN 11 HD22 -0.02 0.01 0.07 -0.04 7.74 7.76 3k3sH1 VAL 12 H -0.12 0.18 0.11 -0.55 8.24 7.86 3k3sH1 VAL 12 HA -0.20 0.27 0.93 -0.75 4.13 4.37 3k3sH1 VAL 12 HB -0.18 0.04 -0.03 -0.04 2.12 1.91 3k3sH1 VAL 12 HG13 -0.09 -0.03 -0.27 -0.04 0.97 0.54 3k3sH1 VAL 12 HG23 -0.18 0.01 -0.12 -0.04 0.95 0.62 3k3sH1 ALA 13 H -0.67 0.57 0.31 -0.55 8.40 8.06 3k3sH1 ALA 13 HA -0.21 0.16 0.95 -0.75 4.34 4.48 3k3sH1 ALA 13 HB3 -0.47 -0.01 -0.22 -0.04 1.41 0.67 3k3sH1 VAL 14 H -0.06 0.54 0.30 -0.55 8.24 8.47 3k3sH1 VAL 14 HA 0.01 0.21 0.73 -0.75 4.13 4.33 3k3sH1 VAL 14 HB 0.03 -0.05 0.13 -0.04 2.12 2.19 3k3sH1 VAL 14 HG13 0.07 0.06 -0.18 -0.04 0.97 0.87 3k3sH1 VAL 14 HG23 -0.03 -0.02 -0.09 -0.04 0.95 0.77 3k3sH1 ALA 15 H 0.19 0.78 0.31 -0.55 8.40 9.14 3k3sH1 ALA 15 HA 0.31 0.09 0.69 -0.75 4.34 4.67 3k3sH1 ALA 15 HB3 0.19 0.06 0.06 -0.04 1.41 1.68 3k3sH1 LEU 16 H 0.13 0.81 0.28 -0.55 8.37 9.05 3k3sH1 LEU 16 HA 0.05 0.09 0.85 -0.75 4.35 4.58 3k3sH1 LEU 16 HB2 0.02 0.04 -0.26 -0.04 1.64 1.40 3k3sH1 LEU 16 HB3 0.02 -0.04 0.06 -0.04 1.64 1.63 3k3sH1 LEU 16 HG 0.06 0.01 -0.30 -0.04 1.64 1.37 3k3sH1 LEU 16 HD13 -0.01 0.01 -0.20 -0.04 0.93 0.69 3k3sH1 LEU 16 HD23 0.04 0.00 -0.12 -0.04 0.89 0.76 3k3sH1 ALA 17 H 0.07 0.38 0.11 -0.55 8.40 8.42 3k3sH1 ALA 17 HA 0.02 0.09 0.49 -0.75 4.34 4.18 3k3sH1 ALA 17 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 3k3sH1 ASP 18 H 0.01 0.14 0.14 -0.55 8.40 8.14 3k3sH1 ASP 18 HA 0.02 0.12 0.68 -0.75 4.63 4.69 3k3sH1 ASP 18 HB2 0.01 0.01 0.17 -0.04 2.71 2.86 3k3sH1 ASP 18 HB3 0.00 0.03 -0.02 -0.04 2.70 2.68 3k3sH1 LEU 19 H 0.02 0.70 0.33 -0.55 8.37 8.87 3k3sH1 LEU 19 HA 0.01 0.12 0.81 -0.75 4.35 4.52 3k3sH1 LEU 19 HB2 -0.04 -0.06 0.12 -0.04 1.64 1.61 3k3sH1 LEU 19 HB3 -0.05 0.03 -0.02 -0.04 1.64 1.56 3k3sH1 LEU 19 HG 0.08 0.19 -0.05 -0.04 1.64 1.83 3k3sH1 LEU 19 HD13 0.13 0.01 -0.07 -0.04 0.93 0.96 3k3sH1 LEU 19 HD23 0.09 0.03 -0.20 -0.04 0.89 0.77 3k3sH1 ALA 20 H -0.02 0.16 0.13 -0.55 8.40 8.13 3k3sH1 ALA 20 HA -0.03 0.00 0.55 -0.75 4.34 4.11 3k3sH1 ALA 20 HB3 -0.02 0.03 0.04 -0.04 1.41 1.41 3k3sH1 GLU 21 H -0.04 0.01 -0.01 -0.55 8.60 8.01 3k3sH1 GLU 21 HA -0.08 0.13 0.13 -0.75 4.29 3.71 3k3sH1 GLU 21 HB2 -0.06 -0.20 -0.15 -0.04 2.09 1.64 3k3sH1 GLU 21 HB3 -0.04 -0.03 -0.00 -0.04 1.99 1.87 3k3sH1 GLU 21 HG2 -0.04 0.03 -0.28 -0.04 2.34 2.01 3k3sH1 GLU 21 HG3 -0.06 0.08 -0.33 -0.04 2.34 1.99 3k3sH1 GLY 22 H -0.07 0.68 0.18 -0.55 8.43 8.67 3k3sH1 GLY 22 HA2 -0.04 0.01 0.29 -0.51 4.01 3.76 3k3sH1 GLY 22 HA3 -0.04 0.08 0.50 -0.51 4.01 4.04 3k3sH1 THR 23 H -0.07 0.50 -0.36 -0.55 8.28 7.80 3k3sH1 THR 23 HA -0.03 0.01 0.46 -0.75 4.39 4.07 3k3sH1 THR 23 HB -0.11 -0.05 0.04 -0.04 4.32 4.17 3k3sH1 THR 23 HG23 -0.01 -0.00 -0.20 -0.04 1.22 0.97 3k3sH1 GLU 24 H -0.02 0.13 0.21 -0.55 8.60 8.38 3k3sH1 GLU 24 HA -0.06 0.24 0.96 -0.75 4.29 4.69 3k3sH1 GLU 24 HB2 -0.00 -0.05 0.16 -0.04 2.09 2.16 3k3sH1 GLU 24 HB3 -0.01 0.00 -0.05 -0.04 1.99 1.89 3k3sH1 GLU 24 HG2 -0.03 0.01 -0.06 -0.04 2.34 2.22 3k3sH1 GLU 24 HG3 -0.02 0.09 0.04 -0.04 2.34 2.41 3k3sH1 VAL 25 H -0.09 0.70 0.33 -0.55 8.24 8.62 3k3sH1 VAL 25 HA 0.02 0.16 0.87 -0.75 4.13 4.43 3k3sH1 VAL 25 HB -1.05 0.02 -0.07 -0.04 2.12 0.98 3k3sH1 VAL 25 HG13 -0.33 0.03 -0.22 -0.04 0.97 0.40 3k3sH1 VAL 25 HG23 -0.11 0.00 -0.20 -0.04 0.95 0.60 3k3sH1 SER 26 H 0.19 0.23 0.08 -0.55 8.46 8.41 3k3sH1 SER 26 HA 0.03 0.39 0.72 -0.75 4.49 4.88 3k3sH1 SER 26 HB2 0.06 -0.04 -0.14 -0.04 3.95 3.79 3k3sH1 SER 26 HB3 0.10 -0.00 0.04 -0.04 3.93 4.04 3k3sH1 VAL 27 H 0.04 0.74 0.04 -0.55 8.24 8.52 3k3sH1 VAL 27 HA 0.12 0.10 0.57 -0.75 4.13 4.18 3k3sH1 VAL 27 HB 0.03 0.06 -0.08 -0.04 2.12 2.09 3k3sH1 VAL 27 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.89 3k3sH1 VAL 27 HG23 0.16 -0.02 -0.29 -0.04 0.95 0.76 3k3sH1 ASP 28 H 0.05 0.12 0.02 -0.55 8.40 8.04 3k3sH1 ASP 28 HA 0.02 0.01 0.31 -0.75 4.63 4.22 3k3sH1 ASP 28 HB2 0.01 0.15 -0.04 -0.04 2.71 2.79 3k3sH1 ASP 28 HB3 0.01 -0.01 0.13 -0.04 2.70 2.79 3k3sH1 ASN 29 H 0.01 0.10 0.16 -0.55 8.53 8.25 3k3sH1 ASN 29 HA 0.01 0.00 0.68 -0.75 4.76 4.70 3k3sH1 GLN 30 H 0.02 0.39 0.00 -0.55 8.47 8.33 3k3sH1 GLN 30 HA 0.02 -0.01 0.27 -0.75 4.36 3.88 3k3sH1 THR 31 H 0.01 0.04 0.11 -0.55 8.28 7.90 3k3sH1 THR 31 HA 0.00 0.36 0.28 -0.75 4.39 4.28 3k3sH1 THR 31 HB 0.00 -0.05 0.01 -0.04 4.32 4.25 3k3sH1 THR 31 HG23 -0.01 -0.01 -0.22 -0.04 1.22 0.94 3k3sH1 VAL 32 H -0.02 0.70 0.40 -0.55 8.24 8.77 3k3sH1 VAL 32 HA -0.01 0.08 0.65 -0.75 4.13 4.10 3k3sH1 VAL 32 HB 0.02 0.03 0.08 -0.04 2.12 2.21 3k3sH1 VAL 32 HG13 0.02 -0.01 -0.28 -0.04 0.97 0.67 3k3sH1 VAL 32 HG23 0.04 -0.01 -0.04 -0.04 0.95 0.89 3k3sH1 THR 33 H -0.03 0.21 0.04 -0.55 8.28 7.95 3k3sH1 THR 33 HA -0.08 0.27 0.87 -0.75 4.39 4.70 3k3sH1 THR 33 HB -0.03 -0.04 0.07 -0.04 4.32 4.27 3k3sH1 THR 33 HG23 -0.04 0.05 -0.21 -0.04 1.22 0.97 3k3sH1 LEU 34 H -0.15 0.67 0.12 -0.55 8.37 8.46 3k3sH1 LEU 34 HA -0.19 0.14 0.52 -0.75 4.35 4.07 3k3sH1 LEU 34 HB2 -0.17 -0.09 0.14 -0.04 1.64 1.48 3k3sH1 LEU 34 HB3 -0.21 0.10 0.02 -0.04 1.64 1.51 3k3sH1 LEU 34 HG -0.40 0.12 -0.02 -0.04 1.64 1.30 3k3sH1 LEU 34 HD13 -0.32 0.01 -0.13 -0.04 0.93 0.44 3k3sH1 LEU 34 HD23 -1.07 -0.01 -0.11 -0.04 0.89 -0.34 3k3sH1 ARG 35 H -0.08 0.58 0.25 -0.55 8.46 8.65 3k3sH1 ARG 35 HA -0.05 0.12 0.60 -0.75 4.34 4.26 3k3sH1 ARG 35 HB2 -0.04 -0.03 -0.03 -0.04 1.90 1.76 3k3sH1 ARG 35 HB3 -0.04 -0.05 0.09 -0.04 1.80 1.76 3k3sH1 ARG 35 HG2 -0.03 0.01 -0.07 -0.04 1.67 1.55 3k3sH1 ARG 35 HG3 -0.02 0.13 -0.09 -0.04 1.67 1.65 3k3sH1 ARG 35 HD2 0.01 -0.03 -0.15 -0.04 3.22 3.01 3k3sH1 ARG 35 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.09 3k3sH1 GLN 36 H -0.12 0.27 -0.03 -0.55 8.47 8.05 3k3sH1 GLN 36 HA -0.09 0.08 0.46 -0.75 4.36 4.05 3k3sH1 GLN 36 HB2 -0.17 -0.03 0.18 -0.04 2.15 2.09 3k3sH1 GLN 36 HB3 -0.18 0.10 -0.03 -0.04 2.02 1.87 3k3sH1 GLN 36 HG2 -0.27 0.27 -0.26 -0.04 2.40 2.10 3k3sH1 GLN 36 HG3 -0.88 -0.02 -0.00 -0.04 2.39 1.44 3k3sH1 GLN 36 HE21 -0.05 0.36 0.25 -0.04 6.97 7.49 3k3sH1 GLN 36 HE22 -0.11 0.06 -0.07 -0.04 7.69 7.52 3k3sH1 ASP 37 H -0.06 0.10 0.15 -0.55 8.40 8.04 3k3sH1 ASP 37 HA -0.04 0.16 0.65 -0.75 4.63 4.65 3k3sH1 ASP 37 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.73 3k3sH1 ASP 37 HB3 -0.00 0.06 -0.05 -0.04 2.70 2.67 3k3sH1 VAL 38 H -0.01 0.72 0.27 -0.55 8.24 8.67 3k3sH1 VAL 38 HA 0.14 0.10 0.87 -0.75 4.13 4.49 3k3sH1 VAL 38 HB 0.03 -0.02 0.09 -0.04 2.12 2.18 3k3sH1 VAL 38 HG13 0.30 0.03 -0.25 -0.04 0.97 1.01 3k3sH1 VAL 38 HG23 0.01 0.04 -0.24 -0.04 0.95 0.71 3k3sH1 ALA 39 H 0.16 0.12 0.05 -0.55 8.40 8.19 3k3sH1 ALA 39 HA -0.01 -0.01 0.49 -0.75 4.34 4.06 3k3sH1 ALA 39 HB3 -0.19 0.02 0.05 -0.04 1.41 1.24 3k3sH1 ARG 40 H -0.03 0.02 0.02 -0.55 8.46 7.92 3k3sH1 ARG 40 HA 0.03 0.17 0.20 -0.75 4.34 3.99 3k3sH1 ARG 40 HB2 0.01 0.12 -0.24 -0.04 1.90 1.75 3k3sH1 ARG 40 HB3 0.01 -0.15 -0.29 -0.04 1.80 1.32 3k3sH1 ARG 40 HG2 -0.04 -0.11 0.02 -0.04 1.67 1.50 3k3sH1 ARG 40 HG3 -0.03 0.05 -0.19 -0.04 1.67 1.46 3k3sH1 ARG 40 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.13 3k3sH1 ARG 40 HD3 -0.00 0.09 -0.08 -0.04 3.22 3.19 3k3sH1 GLY 41 H 0.05 0.75 0.28 -0.55 8.43 8.96 3k3sH1 GLY 41 HA2 0.05 -0.00 0.38 -0.51 4.01 3.93 3k3sH1 GLY 41 HA3 0.00 0.05 0.53 -0.51 4.01 4.09 3k3sH1 HIS 42 H 0.04 0.50 -0.40 -0.55 8.41 8.00 3k3sH1 HIS 42 HA 0.07 0.12 0.81 -0.75 4.63 4.87 3k3sH1 HIS 42 HB2 0.12 0.11 0.07 -0.04 3.26 3.52 3k3sH1 HIS 42 HB3 0.13 -0.04 0.17 -0.04 3.20 3.41 3k3sH1 HIS 42 HD2 0.05 0.08 -0.16 -0.04 6.97 6.90 3k3sH1 HIS 42 HE1 0.04 -0.02 -0.00 -0.04 7.75 7.72 3k3sH1 LYS 43 H 0.16 0.22 0.27 -0.55 8.42 8.51 3k3sH1 LYS 43 HA 0.08 0.32 1.23 -0.75 4.32 5.19 3k3sH1 LYS 43 HB2 -0.12 0.01 -0.02 -0.04 1.87 1.70 3k3sH1 LYS 43 HB3 -0.02 -0.01 -0.22 -0.04 1.79 1.50 3k3sH1 LYS 43 HG2 0.01 0.04 0.12 -0.04 1.46 1.59 3k3sH1 LYS 43 HG3 -0.02 -0.07 -0.12 -0.04 1.46 1.20 3k3sH1 LYS 43 HD2 -0.12 -0.05 -0.16 -0.04 1.69 1.32 3k3sH1 LYS 43 HD3 -0.06 0.01 -0.11 -0.04 1.68 1.48 3k3sH1 LYS 43 HE2 -0.07 -0.06 -0.22 -0.04 2.99 2.60 3k3sH1 LYS 43 HE3 -0.09 -0.04 -0.18 -0.04 2.99 2.64 3k3sH1 PHE 44 H -0.41 0.53 0.36 -0.55 8.34 8.27 3k3sH1 PHE 44 HA 0.05 0.11 0.82 -0.75 4.62 4.86 3k3sH1 PHE 44 HB2 0.02 0.04 -0.32 -0.04 3.15 2.84 3k3sH1 PHE 44 HB3 0.06 -0.01 -0.32 -0.04 3.06 2.75 3k3sH1 PHE 44 HD2 -0.00 0.08 -0.31 -0.04 7.28 7.01 3k3sH1 PHE 44 HE2 -0.08 0.02 -0.24 -0.04 7.38 7.04 3k3sH1 PHE 44 HZ -0.38 0.00 -0.23 -0.04 7.32 6.67 3k3sH1 ALA 45 H 0.18 0.55 0.14 -0.55 8.40 8.73 3k3sH1 ALA 45 HA -0.03 0.17 0.59 -0.75 4.34 4.31 3k3sH1 ALA 45 HB3 0.04 0.07 0.07 -0.04 1.41 1.55 3k3sH1 LEU 46 H -0.05 0.75 0.32 -0.55 8.37 8.85 3k3sH1 LEU 46 HA 0.07 0.09 0.64 -0.75 4.35 4.39 3k3sH1 LEU 46 HB2 -0.05 0.03 -0.09 -0.04 1.64 1.49 3k3sH1 LEU 46 HB3 -0.02 0.06 -0.03 -0.04 1.64 1.61 3k3sH1 LEU 46 HG -0.23 -0.07 -0.35 -0.04 1.64 0.95 3k3sH1 LEU 46 HD13 -0.09 -0.01 -0.31 -0.04 0.93 0.48 3k3sH1 LEU 46 HD23 -0.05 0.01 -0.18 -0.04 0.89 0.63 3k3sH1 THR 47 H 0.00 0.32 0.10 -0.55 8.28 8.16 3k3sH1 THR 47 HA 0.01 0.08 0.55 -0.75 4.39 4.29 3k3sH1 THR 47 HB 0.00 0.14 -0.18 -0.04 4.32 4.24 3k3sH1 THR 47 HG23 -0.01 0.04 -0.07 -0.04 1.22 1.15 3k3sH1 ASP 48 H 0.01 0.11 0.17 -0.55 8.40 8.14 3k3sH1 ASP 48 HA 0.01 0.12 0.54 -0.75 4.63 4.55 3k3sH1 ASP 48 HB2 0.01 0.00 0.12 -0.04 2.71 2.79 3k3sH1 ASP 48 HB3 0.01 0.01 -0.04 -0.04 2.70 2.64 3k3sH1 ILE 49 H 0.01 0.73 0.32 -0.55 8.25 8.75 3k3sH1 ILE 49 HA 0.00 0.14 0.84 -0.75 4.18 4.41 3k3sH1 ILE 49 HB -0.00 -0.06 0.21 -0.04 1.89 1.99 3k3sH1 ILE 49 HG12 -0.01 0.07 -0.09 -0.04 1.49 1.41 3k3sH1 ILE 49 HG13 -0.00 0.14 -0.18 -0.04 1.21 1.12 3k3sH1 ILE 49 HG23 -0.00 0.02 -0.13 -0.04 0.93 0.78 3k3sH1 ILE 49 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 3k3sH1 ALA 50 H 0.01 0.16 0.03 -0.55 8.40 8.05 3k3sH1 ALA 50 HA 0.01 -0.01 0.55 -0.75 4.34 4.14 3k3sH1 ALA 50 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 3k3sH1 LYS 51 H 0.01 0.03 0.07 -0.55 8.42 7.98 3k3sH1 LYS 51 HA 0.01 0.10 -0.04 -0.75 4.32 3.64 3k3sH1 LYS 51 HB2 0.01 -0.16 -0.02 -0.04 1.87 1.65 3k3sH1 LYS 51 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 3k3sH1 LYS 51 HG2 -0.00 0.06 -0.28 -0.04 1.46 1.19 3k3sH1 LYS 51 HG3 0.00 0.08 -0.47 -0.04 1.46 1.03 3k3sH1 LYS 51 HD2 0.00 -0.08 0.03 -0.04 1.69 1.60 3k3sH1 LYS 51 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.55 3k3sH1 LYS 51 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3k3sH1 LYS 51 HE3 0.00 0.23 0.07 -0.04 2.99 3.25 3k3sH1 GLY 52 H 0.03 0.51 0.13 -0.55 8.43 8.56 3k3sH1 GLY 52 HA2 -0.01 0.05 0.32 -0.51 4.01 3.86 3k3sH1 GLY 52 HA3 -0.03 0.05 0.45 -0.51 4.01 3.98 3k3sH1 ALA 53 H 0.06 0.55 -0.25 -0.55 8.40 8.21 3k3sH1 ALA 53 HA 0.11 0.09 0.55 -0.75 4.34 4.33 3k3sH1 ALA 53 HB3 0.03 -0.01 0.05 -0.04 1.41 1.45 3k3sH1 ASN 54 H 0.06 0.09 0.16 -0.55 8.53 8.29 3k3sH1 ASN 54 HA -0.14 0.23 0.58 -0.75 4.76 4.67 3k3sH1 ASN 54 HB2 -0.03 -0.04 0.07 -0.04 2.88 2.84 3k3sH1 ASN 54 HB3 -0.11 0.00 -0.17 -0.04 2.79 2.47 3k3sH1 ASN 54 HD21 0.08 0.03 0.02 -0.04 7.03 7.11 3k3sH1 ASN 54 HD22 0.03 -0.03 0.07 -0.04 7.74 7.77 3k3sH1 VAL 55 H -0.14 0.69 0.29 -0.55 8.24 8.52 3k3sH1 VAL 55 HA -0.07 0.11 0.73 -0.75 4.13 4.15 3k3sH1 VAL 55 HB -0.11 -0.07 -0.06 -0.04 2.12 1.85 3k3sH1 VAL 55 HG13 -0.10 -0.01 -0.25 -0.04 0.97 0.57 3k3sH1 VAL 55 HG23 -0.06 0.02 -0.19 -0.04 0.95 0.68 3k3sH1 ILE 56 H -0.09 0.17 0.07 -0.55 8.25 7.85 3k3sH1 ILE 56 HA -0.10 0.30 0.89 -0.75 4.18 4.52 3k3sH1 ILE 56 HB -0.06 -0.03 0.08 -0.04 1.89 1.84 3k3sH1 ILE 56 HG12 -0.07 0.01 -0.29 -0.04 1.49 1.09 3k3sH1 ILE 56 HG13 -0.06 -0.00 -0.38 -0.04 1.21 0.73 3k3sH1 ILE 56 HG23 -0.08 -0.01 -0.51 -0.04 0.93 0.29 3k3sH1 ILE 56 HD13 -0.03 0.02 -0.08 -0.04 0.88 0.75 3k3sH1 LYS 57 H -0.13 0.85 0.31 -0.55 8.42 8.89 3k3sH1 LYS 57 HA -0.26 0.04 0.75 -0.75 4.32 4.09 3k3sH1 LYS 57 HB2 -0.28 0.01 -0.29 -0.04 1.87 1.27 3k3sH1 LYS 57 HB3 -0.43 0.07 -0.04 -0.04 1.79 1.36 3k3sH1 LYS 57 HG2 -1.61 0.00 -0.09 -0.04 1.46 -0.28 3k3sH1 LYS 57 HG3 -0.48 -0.01 0.02 -0.04 1.46 0.95 3k3sH1 LYS 57 HD2 -0.26 -0.01 -0.13 -0.04 1.69 1.25 3k3sH1 LYS 57 HD3 -0.48 0.03 -0.11 -0.04 1.68 1.08 3k3sH1 LYS 57 HE2 -0.34 -0.02 -0.06 -0.04 2.99 2.53 3k3sH1 LYS 57 HE3 -0.18 -0.01 -0.12 -0.04 2.99 2.64 3k3sH1 TYR 58 H -0.25 0.12 0.13 -0.55 8.29 7.75 3k3sH1 TYR 58 HA 0.01 0.04 0.26 -0.75 4.56 4.12 3k3sH1 TYR 58 HB2 -0.07 0.13 0.21 -0.04 3.06 3.30 3k3sH1 TYR 58 HB3 -0.02 0.03 0.15 -0.04 2.98 3.10 3k3sH1 TYR 58 HD2 -0.02 0.08 -0.09 -0.04 7.15 7.08 3k3sH1 TYR 58 HE2 -0.02 0.03 -0.07 -0.04 6.85 6.76 3k3sH1 GLY 59 H -0.16 -0.03 -0.42 -0.55 8.43 7.27 3k3sH1 GLY 59 HA2 -0.52 -0.07 0.09 -0.51 4.01 3.00 3k3sH1 GLY 59 HA3 -1.31 0.13 0.55 -0.51 4.01 2.87 3k3sH1 LEU 60 H -0.09 0.37 -0.37 -0.55 8.37 7.74 3k3sH1 LEU 60 HA -0.07 0.21 0.76 -0.75 4.35 4.50 3k3sH1 LEU 60 HB2 0.06 0.04 -0.06 -0.04 1.64 1.64 3k3sH1 LEU 60 HB3 -0.01 0.07 -0.09 -0.04 1.64 1.57 3k3sH1 LEU 60 HG -0.01 0.04 -0.36 -0.04 1.64 1.28 3k3sH1 LEU 60 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 3k3sH1 LEU 60 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 3k3sH1 PRO 61 HA -0.11 0.14 0.78 -0.51 4.44 4.74 3k3sH1 PRO 61 HB2 -0.17 0.03 0.05 -0.04 2.28 2.15 3k3sH1 PRO 61 HB3 -0.11 0.01 0.07 -0.04 2.02 1.94 3k3sH1 PRO 61 HG2 -0.06 0.04 0.11 -0.04 2.03 2.08 3k3sH1 PRO 61 HG3 -0.05 0.04 0.08 -0.04 2.03 2.06 3k3sH1 PRO 61 HD2 -0.05 0.11 0.18 -0.04 3.68 3.88 3k3sH1 PRO 61 HD3 -0.05 0.17 0.22 -0.04 3.65 3.94 3k3sH1 ILE 62 H -0.12 0.61 0.40 -0.55 8.25 8.60 3k3sH1 ILE 62 HA -0.05 0.20 0.77 -0.75 4.18 4.34 3k3sH1 ILE 62 HB -0.00 -0.02 0.08 -0.04 1.89 1.90 3k3sH1 ILE 62 HG12 -0.10 -0.02 -0.13 -0.04 1.49 1.20 3k3sH1 ILE 62 HG13 -0.09 0.03 -0.22 -0.04 1.21 0.89 3k3sH1 ILE 62 HG23 0.06 0.03 -0.13 -0.04 0.93 0.85 3k3sH1 ILE 62 HD13 -0.07 -0.02 -0.17 -0.04 0.88 0.58 3k3sH1 GLY 63 H -0.22 0.32 0.20 -0.55 8.43 8.18 3k3sH1 GLY 63 HA2 -0.26 0.06 0.21 -0.51 4.01 3.51 3k3sH1 GLY 63 HA3 -0.12 0.11 0.48 -0.51 4.01 3.97 3k3sH1 TYR 64 H 0.02 0.58 0.26 -0.55 8.29 8.59 3k3sH1 TYR 64 HA -0.02 0.26 0.94 -0.75 4.56 4.98 3k3sH1 TYR 64 HB2 -0.02 -0.05 0.02 -0.04 3.06 2.97 3k3sH1 TYR 64 HB3 -0.02 0.08 -0.12 -0.04 2.98 2.89 3k3sH1 TYR 64 HD2 -0.01 0.09 -0.26 -0.04 7.15 6.93 3k3sH1 TYR 64 HE2 -0.01 -0.03 -0.09 -0.04 6.85 6.68 3k3sH1 ALA 65 H 0.09 0.51 0.13 -0.55 8.40 8.58 3k3sH1 ALA 65 HA -0.00 0.19 0.66 -0.75 4.34 4.44 3k3sH1 ALA 65 HB3 0.01 0.06 0.04 -0.04 1.41 1.49 3k3sH1 LEU 66 H -0.01 0.60 0.17 -0.55 8.37 8.59 3k3sH1 LEU 66 HA 0.02 0.12 0.66 -0.75 4.35 4.39 3k3sH1 LEU 66 HB2 0.00 -0.02 -0.12 -0.04 1.64 1.46 3k3sH1 LEU 66 HB3 0.02 -0.00 -0.01 -0.04 1.64 1.60 3k3sH1 LEU 66 HG 0.02 -0.04 -0.41 -0.04 1.64 1.16 3k3sH1 LEU 66 HD13 0.02 -0.00 -0.30 -0.04 0.93 0.60 3k3sH1 LEU 66 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 3k3sH1 ALA 67 H -0.00 0.26 0.11 -0.55 8.40 8.22 3k3sH1 ALA 67 HA 0.01 0.10 0.56 -0.75 4.34 4.25 3k3sH1 ALA 67 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 3k3sH1 ASP 68 H 0.01 0.10 0.15 -0.55 8.40 8.10 3k3sH1 ASP 68 HA 0.01 0.05 0.57 -0.75 4.63 4.51 3k3sH1 ASP 68 HB2 0.01 0.00 0.13 -0.04 2.71 2.81 3k3sH1 ASP 68 HB3 0.01 0.03 -0.04 -0.04 2.70 2.65 3k3sH1 ILE 69 H 0.01 0.69 0.33 -0.55 8.25 8.73 3k3sH1 ILE 69 HA 0.02 0.14 0.92 -0.75 4.18 4.51 3k3sH1 ILE 69 HB -0.00 -0.05 0.21 -0.04 1.89 2.01 3k3sH1 ILE 69 HG12 -0.03 0.00 -0.05 -0.04 1.49 1.37 3k3sH1 ILE 69 HG13 -0.01 0.23 -0.23 -0.04 1.21 1.15 3k3sH1 ILE 69 HG23 0.02 0.01 -0.13 -0.04 0.93 0.79 3k3sH1 ILE 69 HD13 -0.05 0.01 0.01 -0.04 0.88 0.81 3k3sH1 ALA 70 H 0.03 0.16 0.09 -0.55 8.40 8.13 3k3sH1 ALA 70 HA 0.02 -0.01 0.39 -0.75 4.34 3.99 3k3sH1 ALA 70 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 3k3sH1 ALA 71 H 0.02 0.04 0.04 -0.55 8.40 7.94 3k3sH1 ALA 71 HA 0.04 0.09 0.06 -0.75 4.34 3.78 3k3sH1 ALA 71 HB3 0.02 0.00 -0.05 -0.04 1.41 1.34 3k3sH1 GLY 72 H 0.13 0.71 0.17 -0.55 8.43 8.89 3k3sH1 GLY 72 HA2 0.04 -0.00 0.21 -0.51 4.01 3.75 3k3sH1 GLY 72 HA3 -0.01 0.29 0.55 -0.51 4.01 4.33 3k3sH1 GLU 73 H 0.08 0.59 -0.15 -0.55 8.60 8.57 3k3sH1 GLU 73 HA 0.04 0.01 0.68 -0.75 4.29 4.27 3k3sH1 GLU 73 HB2 0.05 -0.03 0.03 -0.04 2.09 2.10 3k3sH1 GLU 73 HB3 0.08 0.06 0.09 -0.04 1.99 2.17 3k3sH1 GLU 73 HG2 0.22 0.22 -0.08 -0.04 2.34 2.66 3k3sH1 GLU 73 HG3 0.10 -0.04 0.06 -0.04 2.34 2.42 3k3sH1 HIS 74 H 0.15 0.08 0.15 -0.55 8.41 8.24 3k3sH1 HIS 74 HA 0.17 0.13 0.62 -0.75 4.63 4.79 3k3sH1 HIS 74 HB2 0.16 0.07 0.12 -0.04 3.26 3.58 3k3sH1 HIS 74 HB3 0.13 0.02 0.08 -0.04 3.20 3.40 3k3sH1 HIS 74 HD2 0.16 -0.05 0.08 -0.04 6.97 7.12 3k3sH1 HIS 74 HE1 -0.03 -0.00 -0.00 -0.04 7.75 7.68 3k3sH1 VAL 75 H 0.13 0.63 0.26 -0.55 8.24 8.71 3k3sH1 VAL 75 HA -0.18 0.11 0.80 -0.75 4.13 4.11 3k3sH1 VAL 75 HB -0.04 -0.04 -0.08 -0.04 2.12 1.92 3k3sH1 VAL 75 HG13 -0.10 -0.00 -0.20 -0.04 0.97 0.63 3k3sH1 VAL 75 HG23 -0.00 0.02 -0.18 -0.04 0.95 0.75 3k3sH1 HIS 76 H -0.48 0.23 0.10 -0.55 8.41 7.71 3k3sH1 HIS 76 HA -0.13 0.21 0.72 -0.75 4.63 4.68 3k3sH1 HIS 76 HB2 -0.19 -0.09 0.12 -0.04 3.26 3.06 3k3sH1 HIS 76 HB3 -0.28 0.14 -0.27 -0.04 3.20 2.75 3k3sH1 HIS 76 HD2 -1.02 0.03 -0.33 -0.04 6.97 5.61 3k3sH1 HIS 76 HE1 0.06 0.11 -0.20 -0.04 7.75 7.66 3k3sH1 ALA 77 H 0.01 0.19 0.15 -0.55 8.40 8.21 3k3sH1 ALA 77 HA -0.08 0.15 0.25 -0.75 4.34 3.90 3k3sH1 ALA 77 HB3 -0.21 0.02 0.11 -0.04 1.41 1.29 3k3sH1 HIS 78 H 0.59 -0.02 -0.27 -0.55 8.41 8.17 3k3sH1 HIS 78 HA 0.06 0.29 0.89 -0.75 4.63 5.11 3k3sH1 HIS 78 HB2 0.34 -0.03 -0.02 -0.04 3.26 3.51 3k3sH1 HIS 78 HB3 0.10 0.05 0.11 -0.04 3.20 3.42 3k3sH1 HIS 78 HD2 -0.17 -0.03 -0.01 -0.04 6.97 6.71 3k3sH1 HIS 78 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.71 3k3sH1 ASN 79 H -0.31 0.16 -0.14 -0.55 8.53 7.68 3k3sH1 ASN 79 HA -0.03 0.22 0.68 -0.75 4.76 4.88 3k3sH1 ASN 79 HB2 -0.09 -0.03 0.21 -0.04 2.88 2.93 3k3sH1 ASN 79 HB3 -0.10 0.05 0.02 -0.04 2.79 2.72 3k3sH1 ASN 79 HD21 -0.21 0.45 0.20 -0.04 7.03 7.42 3k3sH1 ASN 79 HD22 -0.08 -0.01 0.04 -0.04 7.74 7.64 3k3sH1 THR 80 H -0.08 0.28 -0.11 -0.55 8.28 7.83 3k3sH1 THR 80 HA -0.04 0.21 0.81 -0.75 4.39 4.62 3k3sH1 THR 80 HB -0.08 0.00 -0.11 -0.04 4.32 4.09 3k3sH1 THR 80 HG23 -0.06 -0.02 -0.41 -0.04 1.22 0.68 3k3sH1 ARG 81 H 0.03 0.75 0.20 -0.55 8.46 8.89 3k3sH1 ARG 81 HA 0.01 0.17 0.93 -0.75 4.34 4.70 3k3sH1 ARG 81 HB2 0.04 0.02 0.07 -0.04 1.90 1.99 3k3sH1 ARG 81 HB3 0.10 0.03 0.13 -0.04 1.80 2.02 3k3sH1 ARG 81 HG2 0.15 -0.10 -0.19 -0.04 1.67 1.50 3k3sH1 ARG 81 HG3 0.05 0.13 -0.14 -0.04 1.67 1.67 3k3sH1 ARG 81 HD2 0.07 -0.01 -0.05 -0.04 3.22 3.19 3k3sH1 ARG 81 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 3k3sH1 THR 82 H -0.01 0.13 0.08 -0.55 8.28 7.93 3k3sH1 THR 82 HA -0.04 0.17 0.62 -0.75 4.39 4.38 3k3sH1 THR 82 HB -0.02 0.16 0.06 -0.04 4.32 4.48 3k3sH1 THR 82 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.13 3k3sH1 ASN 83 H -0.05 0.47 0.06 -0.55 8.53 8.46 3k3sH1 ASN 83 HA 0.01 0.17 0.54 -0.75 4.76 4.72 3k3sH1 ASN 83 HB2 -0.05 0.08 0.01 -0.04 2.88 2.87 3k3sH1 ASN 83 HB3 -0.02 -0.00 0.03 -0.04 2.79 2.76 3k3sH1 ASN 83 HD21 -0.45 -0.03 -0.23 -0.04 7.03 6.27 3k3sH1 ASN 83 HD22 -0.19 0.06 -0.46 -0.04 7.74 7.11