============================================================================= 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 -29.697 -4.772 63.573 -99.200 -91.000 HIS 7 0.900 -29.189 -12.026 50.859 -99.200 -91.000 HIS 42 0.900 -31.663 8.736 56.312 -99.200 -91.000 PHE 44 1.000 -26.585 0.586 61.072 -99.200 -91.000 TYR 58 0.840 -33.226 -3.714 49.075 -99.200 -91.000 TYR 64 0.840 -20.755 4.079 41.887 -99.200 -91.000 HIS 74 0.900 -26.702 9.174 57.062 -99.200 -91.000 HIS 76 0.900 -29.838 9.248 52.657 -99.200 -91.000 HIS 78 0.900 -23.703 10.986 53.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k3sA1 GLY 0 HA2 -0.02 -0.02 0.05 -0.51 4.01 3.51 3k3sA1 GLY 0 HA3 -0.02 -0.01 0.03 -0.51 4.01 3.51 3k3sA1 GLN 2 HA 0.03 -0.04 0.01 -0.75 4.36 3.61 3k3sA1 GLN 2 HB2 0.19 -0.02 0.03 -0.04 2.15 2.31 3k3sA1 GLN 2 HB3 0.09 -0.07 0.03 -0.04 2.02 2.03 3k3sA1 GLN 2 HG2 0.03 -0.00 0.09 -0.04 2.40 2.47 3k3sA1 GLN 2 HG3 0.04 0.09 0.26 -0.04 2.39 2.74 3k3sA1 GLN 2 HE21 0.00 0.01 0.01 -0.04 6.97 6.94 3k3sA1 GLN 2 HE22 0.00 -0.02 0.01 -0.04 7.69 7.65 3k3sA1 TYR 3 H -0.25 0.42 0.25 -0.55 8.29 8.15 3k3sA1 TYR 3 HA 0.13 0.17 0.85 -0.75 4.56 4.95 3k3sA1 TYR 3 HB2 0.25 -0.02 -0.18 -0.04 3.06 3.07 3k3sA1 TYR 3 HB3 0.28 0.00 -0.35 -0.04 2.98 2.87 3k3sA1 TYR 3 HD2 0.07 -0.05 -0.39 -0.04 7.15 6.74 3k3sA1 TYR 3 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 3k3sA1 ILE 4 H 0.18 0.60 0.27 -0.55 8.25 8.75 3k3sA1 ILE 4 HA -0.08 0.18 0.64 -0.75 4.18 4.16 3k3sA1 ILE 4 HB -0.02 0.08 0.01 -0.04 1.89 1.92 3k3sA1 ILE 4 HG12 0.04 -0.11 -0.44 -0.04 1.49 0.93 3k3sA1 ILE 4 HG13 0.00 0.04 0.00 -0.04 1.21 1.21 3k3sA1 ILE 4 HG23 0.05 -0.01 0.02 -0.04 0.93 0.95 3k3sA1 ILE 4 HD13 0.02 0.01 -0.03 -0.04 0.88 0.83 3k3sA1 LYS 5 H 0.20 0.25 0.04 -0.55 8.42 8.36 3k3sA1 LYS 5 HA 0.03 0.13 0.93 -0.75 4.32 4.65 3k3sA1 LYS 5 HB2 0.11 0.01 0.02 -0.04 1.87 1.97 3k3sA1 LYS 5 HB3 0.13 -0.00 0.11 -0.04 1.79 1.99 3k3sA1 LYS 5 HG2 0.03 -0.02 -0.22 -0.04 1.46 1.20 3k3sA1 LYS 5 HG3 -0.03 0.09 -0.00 -0.04 1.46 1.48 3k3sA1 LYS 5 HD2 -0.02 -0.02 -0.11 -0.04 1.69 1.50 3k3sA1 LYS 5 HD3 0.03 -0.08 -0.09 -0.04 1.68 1.50 3k3sA1 LYS 5 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 3k3sA1 LYS 5 HE3 -0.02 0.22 -0.04 -0.04 2.99 3.11 3k3sA1 ILE 6 H -0.00 0.15 0.11 -0.55 8.25 7.96 3k3sA1 ILE 6 HA 0.05 0.12 0.12 -0.75 4.18 3.72 3k3sA1 ILE 6 HB -0.00 -0.20 0.17 -0.04 1.89 1.82 3k3sA1 ILE 6 HG12 0.08 0.07 -0.03 -0.04 1.49 1.56 3k3sA1 ILE 6 HG13 0.02 -0.01 -0.07 -0.04 1.21 1.10 3k3sA1 ILE 6 HG23 0.20 0.02 -0.04 -0.04 0.93 1.07 3k3sA1 ILE 6 HD13 -0.02 0.01 0.00 -0.04 0.88 0.83 3k3sA1 HIS 7 H 0.08 0.17 -0.01 -0.55 8.41 8.11 3k3sA1 HIS 7 HA 0.02 0.25 0.82 -0.75 4.63 4.96 3k3sA1 HIS 7 HB2 0.04 0.06 -0.38 -0.04 3.26 2.95 3k3sA1 HIS 7 HB3 0.00 -0.21 -0.13 -0.04 3.20 2.82 3k3sA1 HIS 7 HD2 0.04 0.11 -0.10 -0.04 6.97 6.97 3k3sA1 HIS 7 HE1 0.01 0.07 0.01 -0.04 7.75 7.80 3k3sA1 ALA 8 H -0.41 0.20 0.10 -0.55 8.40 7.75 3k3sA1 ALA 8 HA 0.00 0.12 0.40 -0.75 4.34 4.10 3k3sA1 ALA 8 HB3 -0.07 0.02 0.08 -0.04 1.41 1.41 3k3sA1 LEU 9 H 0.70 0.00 -0.28 -0.55 8.37 8.25 3k3sA1 LEU 9 HA 0.07 0.19 0.45 -0.75 4.35 4.30 3k3sA1 LEU 9 HB2 -0.02 -0.08 -0.09 -0.04 1.64 1.41 3k3sA1 LEU 9 HB3 0.02 0.03 0.03 -0.04 1.64 1.68 3k3sA1 LEU 9 HG 0.30 -0.11 -0.02 -0.04 1.64 1.76 3k3sA1 LEU 9 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.89 3k3sA1 LEU 9 HD23 0.06 0.02 -0.07 -0.04 0.89 0.87 3k3sA1 ASP 10 H 0.10 0.37 -0.45 -0.55 8.40 7.87 3k3sA1 ASP 10 HA -0.04 -0.04 0.05 -0.75 4.63 3.85 3k3sA1 ASP 10 HB2 -0.01 0.15 0.17 -0.04 2.71 2.98 3k3sA1 ASP 10 HB3 -0.08 0.12 0.24 -0.04 2.70 2.94 3k3sA1 ASN 11 H -0.06 0.19 0.32 -0.55 8.53 8.43 3k3sA1 ASN 11 HA -0.05 0.25 0.88 -0.75 4.76 5.09 3k3sA1 ASN 11 HB2 -0.03 -0.06 0.19 -0.04 2.88 2.93 3k3sA1 ASN 11 HB3 -0.03 0.11 0.06 -0.04 2.79 2.90 3k3sA1 ASN 11 HD21 -0.02 0.40 0.18 -0.04 7.03 7.55 3k3sA1 ASN 11 HD22 -0.02 0.02 0.05 -0.04 7.74 7.75 3k3sA1 VAL 12 H -0.11 0.22 0.11 -0.55 8.24 7.91 3k3sA1 VAL 12 HA -0.20 0.23 0.77 -0.75 4.13 4.16 3k3sA1 VAL 12 HB -0.16 0.08 0.06 -0.04 2.12 2.06 3k3sA1 VAL 12 HG13 -0.08 -0.03 -0.26 -0.04 0.97 0.55 3k3sA1 VAL 12 HG23 -0.15 0.00 -0.09 -0.04 0.95 0.68 3k3sA1 ALA 13 H -0.64 0.62 0.29 -0.55 8.40 8.12 3k3sA1 ALA 13 HA -0.17 0.11 0.75 -0.75 4.34 4.28 3k3sA1 ALA 13 HB3 -0.48 0.01 -0.13 -0.04 1.41 0.77 3k3sA1 VAL 14 H 0.00 0.62 0.29 -0.55 8.24 8.61 3k3sA1 VAL 14 HA 0.08 0.25 0.82 -0.75 4.13 4.53 3k3sA1 VAL 14 HB 0.06 -0.06 0.12 -0.04 2.12 2.20 3k3sA1 VAL 14 HG13 0.10 0.07 -0.23 -0.04 0.97 0.87 3k3sA1 VAL 14 HG23 -0.01 -0.02 -0.12 -0.04 0.95 0.76 3k3sA1 ALA 15 H 0.27 0.68 0.23 -0.55 8.40 9.04 3k3sA1 ALA 15 HA 0.30 0.15 0.71 -0.75 4.34 4.74 3k3sA1 ALA 15 HB3 0.15 0.05 0.10 -0.04 1.41 1.67 3k3sA1 LEU 16 H 0.11 0.72 0.19 -0.55 8.37 8.84 3k3sA1 LEU 16 HA 0.06 0.09 0.83 -0.75 4.35 4.58 3k3sA1 LEU 16 HB2 0.03 0.07 -0.26 -0.04 1.64 1.43 3k3sA1 LEU 16 HB3 0.02 -0.02 0.03 -0.04 1.64 1.62 3k3sA1 LEU 16 HG 0.06 -0.02 -0.31 -0.04 1.64 1.32 3k3sA1 LEU 16 HD13 -0.04 0.01 -0.19 -0.04 0.93 0.67 3k3sA1 LEU 16 HD23 0.05 0.01 -0.15 -0.04 0.89 0.75 3k3sA1 ALA 17 H 0.05 0.27 0.10 -0.55 8.40 8.26 3k3sA1 ALA 17 HA 0.01 0.11 0.47 -0.75 4.34 4.17 3k3sA1 ALA 17 HB3 0.00 0.03 -0.02 -0.04 1.41 1.39 3k3sA1 ASP 18 H -0.02 0.15 0.11 -0.55 8.40 8.08 3k3sA1 ASP 18 HA -0.07 0.07 0.69 -0.75 4.63 4.57 3k3sA1 ASP 18 HB2 -0.04 0.02 0.16 -0.04 2.71 2.81 3k3sA1 ASP 18 HB3 -0.07 0.02 -0.03 -0.04 2.70 2.57 3k3sA1 LEU 19 H -0.09 0.69 0.27 -0.55 8.37 8.69 3k3sA1 LEU 19 HA -0.06 0.14 0.78 -0.75 4.35 4.45 3k3sA1 LEU 19 HB2 -0.14 -0.01 0.16 -0.04 1.64 1.60 3k3sA1 LEU 19 HB3 -0.13 0.02 -0.03 -0.04 1.64 1.46 3k3sA1 LEU 19 HG -0.02 0.20 -0.05 -0.04 1.64 1.73 3k3sA1 LEU 19 HD13 -0.09 0.03 -0.04 -0.04 0.93 0.79 3k3sA1 LEU 19 HD23 -0.02 0.02 -0.16 -0.04 0.89 0.69 3k3sA1 ALA 20 H -0.07 0.17 0.14 -0.55 8.40 8.10 3k3sA1 ALA 20 HA -0.08 -0.02 0.39 -0.75 4.34 3.87 3k3sA1 ALA 20 HB3 -0.05 0.03 0.03 -0.04 1.41 1.38 3k3sA1 GLU 21 H -0.07 0.01 -0.00 -0.55 8.60 8.00 3k3sA1 GLU 21 HA -0.06 0.10 0.09 -0.75 4.29 3.66 3k3sA1 GLU 21 HB2 -0.04 -0.17 -0.10 -0.04 2.09 1.74 3k3sA1 GLU 21 HB3 -0.04 0.00 -0.03 -0.04 1.99 1.88 3k3sA1 GLU 21 HG2 -0.03 0.08 -0.30 -0.04 2.34 2.05 3k3sA1 GLU 21 HG3 -0.03 -0.05 -0.58 -0.04 2.34 1.64 3k3sA1 GLY 22 H -0.05 0.55 0.09 -0.55 8.43 8.48 3k3sA1 GLY 22 HA2 -0.03 0.05 0.29 -0.51 4.01 3.81 3k3sA1 GLY 22 HA3 -0.03 0.07 0.54 -0.51 4.01 4.07 3k3sA1 THR 23 H -0.07 0.43 -0.30 -0.55 8.28 7.79 3k3sA1 THR 23 HA -0.04 0.01 0.44 -0.75 4.39 4.04 3k3sA1 THR 23 HB -0.12 -0.06 0.03 -0.04 4.32 4.13 3k3sA1 THR 23 HG23 -0.05 0.01 -0.11 -0.04 1.22 1.02 3k3sA1 GLU 24 H -0.03 0.13 0.22 -0.55 8.60 8.37 3k3sA1 GLU 24 HA -0.04 0.25 0.94 -0.75 4.29 4.68 3k3sA1 GLU 24 HB2 -0.01 -0.04 0.15 -0.04 2.09 2.14 3k3sA1 GLU 24 HB3 -0.01 -0.02 -0.13 -0.04 1.99 1.79 3k3sA1 GLU 24 HG2 -0.02 0.00 -0.10 -0.04 2.34 2.18 3k3sA1 GLU 24 HG3 -0.02 0.10 -0.04 -0.04 2.34 2.34 3k3sA1 VAL 25 H -0.04 0.80 0.31 -0.55 8.24 8.77 3k3sA1 VAL 25 HA 0.03 0.16 0.90 -0.75 4.13 4.46 3k3sA1 VAL 25 HB -0.06 0.00 0.03 -0.04 2.12 2.05 3k3sA1 VAL 25 HG13 -0.07 -0.01 -0.28 -0.04 0.97 0.57 3k3sA1 VAL 25 HG23 -0.08 0.01 -0.27 -0.04 0.95 0.57 3k3sA1 SER 26 H 0.09 0.19 0.11 -0.55 8.46 8.30 3k3sA1 SER 26 HA 0.02 0.29 0.93 -0.75 4.49 4.98 3k3sA1 SER 26 HB2 0.04 0.00 0.01 -0.04 3.95 3.96 3k3sA1 SER 26 HB3 0.09 -0.00 0.15 -0.04 3.93 4.12 3k3sA1 VAL 27 H -0.02 0.72 0.19 -0.55 8.24 8.59 3k3sA1 VAL 27 HA 0.09 0.08 0.80 -0.75 4.13 4.35 3k3sA1 VAL 27 HB -0.66 0.03 -0.19 -0.04 2.12 1.26 3k3sA1 VAL 27 HG13 -0.13 0.01 -0.16 -0.04 0.97 0.66 3k3sA1 VAL 27 HG23 -0.08 -0.01 -0.17 -0.04 0.95 0.65 3k3sA1 ASP 28 H 0.08 0.17 0.09 -0.55 8.40 8.18 3k3sA1 ASP 28 HA 0.03 0.02 0.33 -0.75 4.63 4.26 3k3sA1 ASP 28 HB2 0.02 -0.04 -0.18 -0.04 2.71 2.47 3k3sA1 ASP 28 HB3 0.00 0.15 -0.06 -0.04 2.70 2.76 3k3sA1 ASN 29 H 0.03 0.04 -0.20 -0.55 8.53 7.86 3k3sA1 ASN 29 HA 0.02 -0.02 0.22 -0.75 4.76 4.23 3k3sA1 ASN 29 HB2 0.01 0.00 -0.43 -0.04 2.88 2.43 3k3sA1 ASN 29 HB3 0.01 0.03 0.17 -0.04 2.79 2.96 3k3sA1 ASN 29 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 3k3sA1 ASN 29 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 3k3sA1 GLN 30 H 0.01 0.28 -0.44 -0.55 8.47 7.78 3k3sA1 GLN 30 HA 0.01 0.12 0.69 -0.75 4.36 4.42 3k3sA1 GLN 30 HB2 -0.00 0.03 -0.14 -0.04 2.15 2.00 3k3sA1 GLN 30 HB3 0.00 -0.06 0.11 -0.04 2.02 2.03 3k3sA1 GLN 30 HG2 0.00 0.04 -0.25 -0.04 2.40 2.16 3k3sA1 GLN 30 HG3 0.00 0.25 -0.17 -0.04 2.39 2.44 3k3sA1 GLN 30 HE21 0.00 -0.06 0.00 -0.04 6.97 6.88 3k3sA1 GLN 30 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 3k3sA1 THR 31 H 0.00 0.19 0.15 -0.55 8.28 8.08 3k3sA1 THR 31 HA -0.00 0.30 1.05 -0.75 4.39 4.99 3k3sA1 THR 31 HB 0.00 -0.03 0.07 -0.04 4.32 4.33 3k3sA1 THR 31 HG23 -0.00 -0.01 -0.26 -0.04 1.22 0.91 3k3sA1 VAL 32 H -0.01 0.73 0.33 -0.55 8.24 8.74 3k3sA1 VAL 32 HA 0.01 0.16 0.89 -0.75 4.13 4.44 3k3sA1 VAL 32 HB 0.06 -0.04 0.05 -0.04 2.12 2.15 3k3sA1 VAL 32 HG13 0.11 0.01 -0.22 -0.04 0.97 0.83 3k3sA1 VAL 32 HG23 0.02 0.00 -0.13 -0.04 0.95 0.81 3k3sA1 THR 33 H -0.00 0.20 0.05 -0.55 8.28 7.98 3k3sA1 THR 33 HA -0.04 0.28 0.98 -0.75 4.39 4.86 3k3sA1 THR 33 HB -0.01 -0.04 0.05 -0.04 4.32 4.28 3k3sA1 THR 33 HG23 -0.02 0.07 -0.23 -0.04 1.22 1.00 3k3sA1 LEU 34 H -0.10 0.69 0.19 -0.55 8.37 8.59 3k3sA1 LEU 34 HA -0.08 0.19 0.52 -0.75 4.35 4.22 3k3sA1 LEU 34 HB2 -0.12 -0.11 0.13 -0.04 1.64 1.49 3k3sA1 LEU 34 HB3 -0.14 0.10 0.06 -0.04 1.64 1.63 3k3sA1 LEU 34 HG -0.29 0.11 -0.02 -0.04 1.64 1.41 3k3sA1 LEU 34 HD13 -0.29 0.02 -0.14 -0.04 0.93 0.47 3k3sA1 LEU 34 HD23 -0.75 -0.02 -0.14 -0.04 0.89 -0.06 3k3sA1 ARG 35 H 0.00 0.60 0.26 -0.55 8.46 8.77 3k3sA1 ARG 35 HA -0.01 0.16 0.84 -0.75 4.34 4.58 3k3sA1 ARG 35 HB2 0.04 -0.04 -0.10 -0.04 1.90 1.75 3k3sA1 ARG 35 HB3 0.02 -0.05 0.10 -0.04 1.80 1.83 3k3sA1 ARG 35 HG2 0.01 -0.02 -0.09 -0.04 1.67 1.53 3k3sA1 ARG 35 HG3 0.01 0.19 -0.16 -0.04 1.67 1.67 3k3sA1 ARG 35 HD2 0.02 0.05 -0.04 -0.04 3.22 3.21 3k3sA1 ARG 35 HD3 0.03 -0.01 -0.15 -0.04 3.22 3.06 3k3sA1 GLN 36 H -0.01 0.29 0.12 -0.55 8.47 8.32 3k3sA1 GLN 36 HA -0.02 0.12 0.59 -0.75 4.36 4.29 3k3sA1 GLN 36 HB2 0.07 -0.13 0.02 -0.04 2.15 2.08 3k3sA1 GLN 36 HB3 -0.01 0.13 0.09 -0.04 2.02 2.19 3k3sA1 GLN 36 HG2 0.05 0.00 0.07 -0.04 2.40 2.48 3k3sA1 GLN 36 HG3 0.02 0.19 0.14 -0.04 2.39 2.71 3k3sA1 GLN 36 HE21 0.07 -0.02 -0.01 -0.04 6.97 6.96 3k3sA1 GLN 36 HE22 0.04 0.09 -0.00 -0.04 7.69 7.78 3k3sA1 ASP 37 H -0.07 0.11 0.15 -0.55 8.40 8.05 3k3sA1 ASP 37 HA -0.11 0.14 0.66 -0.75 4.63 4.57 3k3sA1 ASP 37 HB2 -0.13 -0.02 0.12 -0.04 2.71 2.64 3k3sA1 ASP 37 HB3 -0.14 0.05 -0.04 -0.04 2.70 2.54 3k3sA1 VAL 38 H -0.16 0.74 0.25 -0.55 8.24 8.53 3k3sA1 VAL 38 HA -0.44 0.09 0.85 -0.75 4.13 3.87 3k3sA1 VAL 38 HB -0.12 -0.02 0.14 -0.04 2.12 2.08 3k3sA1 VAL 38 HG13 0.17 0.03 -0.24 -0.04 0.97 0.89 3k3sA1 VAL 38 HG23 -0.05 0.04 -0.23 -0.04 0.95 0.66 3k3sA1 ALA 39 H -0.56 0.12 0.04 -0.55 8.40 7.44 3k3sA1 ALA 39 HA -0.20 -0.04 0.37 -0.75 4.34 3.72 3k3sA1 ALA 39 HB3 -0.60 0.01 0.05 -0.04 1.41 0.83 3k3sA1 ARG 40 H -0.06 0.01 -0.00 -0.55 8.46 7.85 3k3sA1 ARG 40 HA 0.04 0.15 0.05 -0.75 4.34 3.83 3k3sA1 ARG 40 HB2 0.04 0.12 -0.31 -0.04 1.90 1.71 3k3sA1 ARG 40 HB3 0.00 -0.15 -0.29 -0.04 1.80 1.32 3k3sA1 ARG 40 HG2 0.01 -0.11 -0.00 -0.04 1.67 1.52 3k3sA1 ARG 40 HG3 0.05 0.06 -0.27 -0.04 1.67 1.46 3k3sA1 ARG 40 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 3k3sA1 ARG 40 HD3 0.02 0.09 -0.08 -0.04 3.22 3.21 3k3sA1 GLY 41 H 0.11 0.77 0.19 -0.55 8.43 8.96 3k3sA1 GLY 41 HA2 0.12 0.01 0.36 -0.51 4.01 3.98 3k3sA1 GLY 41 HA3 0.15 0.05 0.52 -0.51 4.01 4.22 3k3sA1 HIS 42 H 0.27 0.53 -0.33 -0.55 8.41 8.33 3k3sA1 HIS 42 HA 0.17 0.09 0.77 -0.75 4.63 4.90 3k3sA1 HIS 42 HB2 0.05 0.14 0.02 -0.04 3.26 3.43 3k3sA1 HIS 42 HB3 0.26 0.04 0.09 -0.04 3.20 3.55 3k3sA1 HIS 42 HD2 0.04 0.15 -0.32 -0.04 6.97 6.80 3k3sA1 HIS 42 HE1 -0.36 -0.04 -0.00 -0.04 7.75 7.30 3k3sA1 LYS 43 H 0.24 0.17 0.26 -0.55 8.42 8.55 3k3sA1 LYS 43 HA 0.08 0.29 0.80 -0.75 4.32 4.73 3k3sA1 LYS 43 HB2 0.09 0.20 0.16 -0.04 1.87 2.28 3k3sA1 LYS 43 HB3 -0.01 -0.04 -0.03 -0.04 1.79 1.67 3k3sA1 LYS 43 HG2 -0.05 -0.01 -0.12 -0.04 1.46 1.23 3k3sA1 LYS 43 HG3 0.03 0.01 -0.01 -0.04 1.46 1.45 3k3sA1 LYS 43 HD2 -0.07 -0.04 -0.14 -0.04 1.69 1.40 3k3sA1 LYS 43 HD3 -0.08 -0.03 -0.11 -0.04 1.68 1.42 3k3sA1 LYS 43 HE2 0.02 0.19 -0.06 -0.04 2.99 3.10 3k3sA1 LYS 43 HE3 -0.06 -0.06 -0.20 -0.04 2.99 2.62 3k3sA1 PHE 44 H -0.22 0.66 0.41 -0.55 8.34 8.64 3k3sA1 PHE 44 HA 0.09 0.17 0.70 -0.75 4.62 4.83 3k3sA1 PHE 44 HB2 0.05 0.06 -0.17 -0.04 3.15 3.04 3k3sA1 PHE 44 HB3 0.08 -0.00 -0.14 -0.04 3.06 2.96 3k3sA1 PHE 44 HD2 0.02 0.07 -0.28 -0.04 7.28 7.05 3k3sA1 PHE 44 HE2 -0.02 0.01 -0.29 -0.04 7.38 7.03 3k3sA1 PHE 44 HZ -0.17 -0.01 -0.24 -0.04 7.32 6.86 3k3sA1 ALA 45 H 0.19 0.55 0.15 -0.55 8.40 8.74 3k3sA1 ALA 45 HA -0.04 0.16 0.53 -0.75 4.34 4.23 3k3sA1 ALA 45 HB3 0.04 0.06 0.04 -0.04 1.41 1.51 3k3sA1 LEU 46 H -0.08 0.70 0.25 -0.55 8.37 8.69 3k3sA1 LEU 46 HA 0.01 0.09 0.71 -0.75 4.35 4.41 3k3sA1 LEU 46 HB2 -0.07 0.03 -0.08 -0.04 1.64 1.48 3k3sA1 LEU 46 HB3 -0.05 0.03 -0.05 -0.04 1.64 1.53 3k3sA1 LEU 46 HG -0.25 -0.08 -0.41 -0.04 1.64 0.86 3k3sA1 LEU 46 HD13 -0.11 0.02 -0.29 -0.04 0.93 0.50 3k3sA1 LEU 46 HD23 -0.18 0.00 -0.20 -0.04 0.89 0.47 3k3sA1 THR 47 H -0.01 0.27 0.09 -0.55 8.28 8.08 3k3sA1 THR 47 HA 0.01 0.13 0.64 -0.75 4.39 4.40 3k3sA1 THR 47 HB -0.00 -0.04 0.16 -0.04 4.32 4.40 3k3sA1 THR 47 HG23 -0.01 0.00 -0.17 -0.04 1.22 1.00 3k3sA1 ASP 48 H 0.01 0.12 0.16 -0.55 8.40 8.14 3k3sA1 ASP 48 HA 0.01 0.13 0.65 -0.75 4.63 4.67 3k3sA1 ASP 48 HB2 0.01 -0.00 0.15 -0.04 2.71 2.82 3k3sA1 ASP 48 HB3 0.01 0.04 0.03 -0.04 2.70 2.73 3k3sA1 ILE 49 H 0.01 0.63 0.22 -0.55 8.25 8.56 3k3sA1 ILE 49 HA 0.00 0.14 0.81 -0.75 4.18 4.38 3k3sA1 ILE 49 HB -0.01 -0.07 0.15 -0.04 1.89 1.93 3k3sA1 ILE 49 HG12 -0.01 0.06 -0.12 -0.04 1.49 1.38 3k3sA1 ILE 49 HG13 -0.01 0.13 -0.27 -0.04 1.21 1.02 3k3sA1 ILE 49 HG23 -0.00 0.03 -0.18 -0.04 0.93 0.74 3k3sA1 ILE 49 HD13 -0.03 -0.00 -0.07 -0.04 0.88 0.74 3k3sA1 ALA 50 H 0.01 0.14 0.01 -0.55 8.40 8.02 3k3sA1 ALA 50 HA 0.01 -0.02 0.36 -0.75 4.34 3.93 3k3sA1 ALA 50 HB3 0.00 0.02 0.07 -0.04 1.41 1.47 3k3sA1 LYS 51 H 0.01 0.03 0.04 -0.55 8.42 7.94 3k3sA1 LYS 51 HA 0.03 0.10 0.22 -0.75 4.32 3.92 3k3sA1 LYS 51 HB2 0.02 -0.17 -0.06 -0.04 1.87 1.62 3k3sA1 LYS 51 HB3 0.01 -0.02 0.04 -0.04 1.79 1.79 3k3sA1 LYS 51 HG2 0.02 0.04 -0.33 -0.04 1.46 1.15 3k3sA1 LYS 51 HG3 0.04 0.08 -0.43 -0.04 1.46 1.10 3k3sA1 LYS 51 HD2 0.02 -0.05 -0.00 -0.04 1.69 1.61 3k3sA1 LYS 51 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.56 3k3sA1 LYS 51 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 3k3sA1 LYS 51 HE3 0.03 0.19 -0.02 -0.04 2.99 3.15 3k3sA1 GLY 52 H 0.09 0.53 0.19 -0.55 8.43 8.69 3k3sA1 GLY 52 HA2 0.02 0.06 0.32 -0.51 4.01 3.89 3k3sA1 GLY 52 HA3 -0.02 0.07 0.43 -0.51 4.01 3.97 3k3sA1 ALA 53 H 0.03 0.47 -0.47 -0.55 8.40 7.89 3k3sA1 ALA 53 HA 0.01 0.04 0.42 -0.75 4.34 4.06 3k3sA1 ALA 53 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 3k3sA1 ASN 54 H 0.02 0.08 0.18 -0.55 8.53 8.26 3k3sA1 ASN 54 HA 0.07 0.32 0.68 -0.75 4.76 5.08 3k3sA1 ASN 54 HB2 0.01 -0.06 0.06 -0.04 2.88 2.85 3k3sA1 ASN 54 HB3 0.01 0.02 -0.11 -0.04 2.79 2.68 3k3sA1 ASN 54 HD21 0.04 -0.03 -0.00 -0.04 7.03 7.00 3k3sA1 ASN 54 HD22 0.08 0.39 0.12 -0.04 7.74 8.28 3k3sA1 VAL 55 H 0.00 0.37 0.01 -0.55 8.24 8.08 3k3sA1 VAL 55 HA -0.04 0.11 0.61 -0.75 4.13 4.07 3k3sA1 VAL 55 HB -0.05 -0.08 -0.10 -0.04 2.12 1.85 3k3sA1 VAL 55 HG13 -0.08 -0.01 -0.28 -0.04 0.97 0.56 3k3sA1 VAL 55 HG23 -0.06 0.02 -0.22 -0.04 0.95 0.64 3k3sA1 ILE 56 H -0.05 0.15 0.05 -0.55 8.25 7.85 3k3sA1 ILE 56 HA -0.04 0.41 0.91 -0.75 4.18 4.70 3k3sA1 ILE 56 HB -0.04 -0.09 0.10 -0.04 1.89 1.82 3k3sA1 ILE 56 HG12 -0.02 0.00 -0.29 -0.04 1.49 1.14 3k3sA1 ILE 56 HG13 -0.02 0.10 -0.12 -0.04 1.21 1.12 3k3sA1 ILE 56 HG23 -0.06 -0.01 -0.49 -0.04 0.93 0.33 3k3sA1 ILE 56 HD13 -0.02 0.02 -0.24 -0.04 0.88 0.60 3k3sA1 LYS 57 H -0.08 0.76 0.24 -0.55 8.42 8.79 3k3sA1 LYS 57 HA -0.23 0.08 0.79 -0.75 4.32 4.20 3k3sA1 LYS 57 HB2 -0.25 0.01 -0.26 -0.04 1.87 1.32 3k3sA1 LYS 57 HB3 -0.41 0.06 -0.05 -0.04 1.79 1.34 3k3sA1 LYS 57 HG2 -1.58 0.01 -0.09 -0.04 1.46 -0.24 3k3sA1 LYS 57 HG3 -0.45 -0.00 0.04 -0.04 1.46 1.01 3k3sA1 LYS 57 HD2 -0.24 -0.00 -0.12 -0.04 1.69 1.29 3k3sA1 LYS 57 HD3 -0.39 0.01 -0.10 -0.04 1.68 1.16 3k3sA1 LYS 57 HE2 -0.43 -0.01 -0.06 -0.04 2.99 2.44 3k3sA1 LYS 57 HE3 -0.18 0.00 -0.10 -0.04 2.99 2.67 3k3sA1 TYR 58 H -0.23 0.14 0.13 -0.55 8.29 7.78 3k3sA1 TYR 58 HA 0.05 0.05 0.28 -0.75 4.56 4.18 3k3sA1 TYR 58 HB2 -0.03 0.12 0.20 -0.04 3.06 3.30 3k3sA1 TYR 58 HB3 0.01 0.04 0.15 -0.04 2.98 3.14 3k3sA1 TYR 58 HD2 -0.00 0.08 -0.09 -0.04 7.15 7.09 3k3sA1 TYR 58 HE2 -0.00 0.02 -0.06 -0.04 6.85 6.76 3k3sA1 GLY 59 H -0.09 -0.04 -0.61 -0.55 8.43 7.14 3k3sA1 GLY 59 HA2 -0.46 -0.07 0.09 -0.51 4.01 3.06 3k3sA1 GLY 59 HA3 -0.93 0.15 0.54 -0.51 4.01 3.26 3k3sA1 LEU 60 H -0.02 0.44 -0.34 -0.55 8.37 7.90 3k3sA1 LEU 60 HA -0.04 0.22 0.71 -0.75 4.35 4.49 3k3sA1 LEU 60 HB2 0.11 0.03 -0.03 -0.04 1.64 1.71 3k3sA1 LEU 60 HB3 0.03 0.12 -0.12 -0.04 1.64 1.63 3k3sA1 LEU 60 HG 0.02 0.04 -0.22 -0.04 1.64 1.44 3k3sA1 LEU 60 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 3k3sA1 LEU 60 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 3k3sA1 PRO 61 HA -0.00 0.17 0.84 -0.51 4.44 4.93 3k3sA1 PRO 61 HB2 0.02 0.03 0.09 -0.04 2.28 2.38 3k3sA1 PRO 61 HB3 0.00 0.01 0.11 -0.04 2.02 2.11 3k3sA1 PRO 61 HG2 0.01 0.04 0.16 -0.04 2.03 2.20 3k3sA1 PRO 61 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 3k3sA1 PRO 61 HD2 -0.00 0.10 0.21 -0.04 3.68 3.94 3k3sA1 PRO 61 HD3 -0.02 0.16 0.17 -0.04 3.65 3.93 3k3sA1 ILE 62 H -0.00 0.59 0.34 -0.55 8.25 8.62 3k3sA1 ILE 62 HA 0.03 0.20 0.78 -0.75 4.18 4.43 3k3sA1 ILE 62 HB 0.05 -0.07 0.08 -0.04 1.89 1.91 3k3sA1 ILE 62 HG12 -0.05 0.02 -0.17 -0.04 1.49 1.25 3k3sA1 ILE 62 HG13 -0.04 0.02 -0.28 -0.04 1.21 0.88 3k3sA1 ILE 62 HG23 0.11 0.04 -0.13 -0.04 0.93 0.91 3k3sA1 ILE 62 HD13 -0.06 -0.02 -0.15 -0.04 0.88 0.62 3k3sA1 GLY 63 H 0.01 0.29 0.17 -0.55 8.43 8.36 3k3sA1 GLY 63 HA2 0.02 0.05 0.40 -0.51 4.01 3.98 3k3sA1 GLY 63 HA3 -0.09 0.22 0.60 -0.51 4.01 4.22 3k3sA1 TYR 64 H -0.39 0.54 0.31 -0.55 8.29 8.20 3k3sA1 TYR 64 HA -0.03 0.20 0.76 -0.75 4.56 4.73 3k3sA1 TYR 64 HB2 -0.02 0.12 -0.28 -0.04 3.06 2.84 3k3sA1 TYR 64 HB3 -0.02 0.01 -0.38 -0.04 2.98 2.55 3k3sA1 TYR 64 HD2 -0.02 0.10 -0.28 -0.04 7.15 6.91 3k3sA1 TYR 64 HE2 -0.02 0.01 -0.11 -0.04 6.85 6.69 3k3sA1 ALA 65 H 0.12 0.55 0.11 -0.55 8.40 8.63 3k3sA1 ALA 65 HA -0.06 0.14 0.68 -0.75 4.34 4.35 3k3sA1 ALA 65 HB3 0.01 0.06 0.09 -0.04 1.41 1.53 3k3sA1 LEU 66 H -0.06 0.86 0.29 -0.55 8.37 8.91 3k3sA1 LEU 66 HA 0.10 0.11 0.71 -0.75 4.35 4.51 3k3sA1 LEU 66 HB2 -0.05 0.04 -0.07 -0.04 1.64 1.52 3k3sA1 LEU 66 HB3 0.00 -0.01 0.05 -0.04 1.64 1.64 3k3sA1 LEU 66 HG -0.15 -0.11 -0.36 -0.04 1.64 0.98 3k3sA1 LEU 66 HD13 -0.07 0.01 -0.27 -0.04 0.93 0.56 3k3sA1 LEU 66 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.77 3k3sA1 ALA 67 H -0.00 0.33 0.06 -0.55 8.40 8.24 3k3sA1 ALA 67 HA 0.02 0.06 0.50 -0.75 4.34 4.16 3k3sA1 ALA 67 HB3 0.01 0.04 -0.01 -0.04 1.41 1.41 3k3sA1 ASP 68 H 0.01 0.11 0.15 -0.55 8.40 8.13 3k3sA1 ASP 68 HA 0.01 0.04 0.57 -0.75 4.63 4.49 3k3sA1 ASP 68 HB2 0.01 0.02 0.13 -0.04 2.71 2.83 3k3sA1 ASP 68 HB3 0.01 0.05 -0.02 -0.04 2.70 2.70 3k3sA1 ILE 69 H 0.01 0.66 0.31 -0.55 8.25 8.67 3k3sA1 ILE 69 HA 0.02 0.12 0.84 -0.75 4.18 4.41 3k3sA1 ILE 69 HB -0.00 -0.01 0.19 -0.04 1.89 2.02 3k3sA1 ILE 69 HG12 -0.03 -0.01 -0.06 -0.04 1.49 1.35 3k3sA1 ILE 69 HG13 -0.02 0.22 -0.11 -0.04 1.21 1.26 3k3sA1 ILE 69 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 3k3sA1 ILE 69 HD13 -0.06 0.01 -0.04 -0.04 0.88 0.74 3k3sA1 ALA 70 H 0.03 0.17 0.10 -0.55 8.40 8.15 3k3sA1 ALA 70 HA 0.02 0.02 0.61 -0.75 4.34 4.24 3k3sA1 ALA 70 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 3k3sA1 ALA 71 H 0.02 0.03 -0.07 -0.55 8.40 7.84 3k3sA1 ALA 71 HA 0.04 0.09 0.05 -0.75 4.34 3.77 3k3sA1 ALA 71 HB3 0.02 -0.01 -0.12 -0.04 1.41 1.26 3k3sA1 GLY 72 H 0.12 0.80 0.22 -0.55 8.43 9.02 3k3sA1 GLY 72 HA2 0.14 -0.00 0.22 -0.51 4.01 3.86 3k3sA1 GLY 72 HA3 0.05 0.32 0.50 -0.51 4.01 4.37 3k3sA1 GLU 73 H 0.09 0.60 -0.19 -0.55 8.60 8.55 3k3sA1 GLU 73 HA 0.10 -0.00 0.77 -0.75 4.29 4.40 3k3sA1 GLU 73 HB2 0.08 0.04 0.06 -0.04 2.09 2.22 3k3sA1 GLU 73 HB3 0.12 0.07 0.04 -0.04 1.99 2.18 3k3sA1 GLU 73 HG2 0.07 -0.01 -0.02 -0.04 2.34 2.34 3k3sA1 GLU 73 HG3 0.06 0.10 -0.02 -0.04 2.34 2.43 3k3sA1 HIS 74 H 0.24 0.09 0.13 -0.55 8.41 8.33 3k3sA1 HIS 74 HA 0.18 0.20 0.62 -0.75 4.63 4.88 3k3sA1 HIS 74 HB2 0.07 0.09 0.05 -0.04 3.26 3.44 3k3sA1 HIS 74 HB3 0.15 -0.07 0.14 -0.04 3.20 3.37 3k3sA1 HIS 74 HD2 0.21 0.31 0.08 -0.04 6.97 7.53 3k3sA1 HIS 74 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.62 3k3sA1 VAL 75 H 0.23 0.74 0.23 -0.55 8.24 8.89 3k3sA1 VAL 75 HA -0.13 0.08 0.76 -0.75 4.13 4.09 3k3sA1 VAL 75 HB 0.04 -0.04 -0.13 -0.04 2.12 1.94 3k3sA1 VAL 75 HG13 -0.07 -0.01 -0.21 -0.04 0.97 0.64 3k3sA1 VAL 75 HG23 0.02 0.05 -0.23 -0.04 0.95 0.74 3k3sA1 HIS 76 H -0.32 0.22 0.13 -0.55 8.41 7.89 3k3sA1 HIS 76 HA -0.12 0.17 0.58 -0.75 4.63 4.51 3k3sA1 HIS 76 HB2 -0.35 0.12 -0.47 -0.04 3.26 2.52 3k3sA1 HIS 76 HB3 0.11 -0.10 -0.04 -0.04 3.20 3.13 3k3sA1 HIS 76 HD2 0.11 -0.00 0.07 -0.04 6.97 7.10 3k3sA1 HIS 76 HE1 -0.46 0.07 0.03 -0.04 7.75 7.34 3k3sA1 ALA 77 H -0.46 0.19 0.16 -0.55 8.40 7.74 3k3sA1 ALA 77 HA -0.18 0.23 0.36 -0.75 4.34 3.99 3k3sA1 ALA 77 HB3 -0.10 0.02 0.11 -0.04 1.41 1.39 3k3sA1 HIS 78 H 0.25 -0.02 -0.31 -0.55 8.41 7.79 3k3sA1 HIS 78 HA -0.01 0.13 0.47 -0.75 4.63 4.47 3k3sA1 HIS 78 HB2 0.01 0.05 0.05 -0.04 3.26 3.33 3k3sA1 HIS 78 HB3 0.03 -0.02 0.06 -0.04 3.20 3.23 3k3sA1 HIS 78 HD2 0.00 0.03 -0.12 -0.04 6.97 6.84 3k3sA1 HIS 78 HE1 -0.66 -0.01 -0.31 -0.04 7.75 6.72 3k3sA1 ASN 79 H -0.62 0.16 -0.13 -0.55 8.53 7.39 3k3sA1 ASN 79 HA -0.14 0.27 1.03 -0.75 4.76 5.17 3k3sA1 ASN 79 HB2 -0.15 -0.01 0.12 -0.04 2.88 2.80 3k3sA1 ASN 79 HB3 -0.22 0.03 -0.12 -0.04 2.79 2.44 3k3sA1 ASN 79 HD21 -0.13 0.47 0.22 -0.04 7.03 7.54 3k3sA1 ASN 79 HD22 -0.07 -0.03 0.01 -0.04 7.74 7.61 3k3sA1 THR 80 H -0.23 0.37 0.08 -0.55 8.28 7.95 3k3sA1 THR 80 HA -0.19 0.14 0.82 -0.75 4.39 4.40 3k3sA1 THR 80 HB -0.19 0.06 -0.08 -0.04 4.32 4.07 3k3sA1 THR 80 HG23 -0.14 -0.04 -0.25 -0.04 1.22 0.74 3k3sA1 ARG 81 H -0.49 0.57 0.23 -0.55 8.46 8.22 3k3sA1 ARG 81 HA -0.22 0.18 0.94 -0.75 4.34 4.49 3k3sA1 ARG 81 HB2 -0.39 0.02 -0.01 -0.04 1.90 1.47 3k3sA1 ARG 81 HB3 -0.85 -0.05 0.02 -0.04 1.80 0.89 3k3sA1 ARG 81 HG2 -0.15 0.13 -0.10 -0.04 1.67 1.51 3k3sA1 ARG 81 HG3 -0.13 0.01 0.09 -0.04 1.67 1.60 3k3sA1 ARG 81 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.14 3k3sA1 ARG 81 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 3k3sA1 THR 82 H -0.15 0.17 0.10 -0.55 8.28 7.85 3k3sA1 THR 82 HA -0.10 0.21 0.91 -0.75 4.39 4.66 3k3sA1 THR 82 HB -0.08 -0.00 0.12 -0.04 4.32 4.32 3k3sA1 THR 82 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.13 3k3sA1 ASN 83 H -0.02 0.74 0.33 -0.55 8.53 9.03 3k3sA1 ASN 83 HA 0.00 0.18 0.79 -0.75 4.76 4.98 3k3sA1 ASN 83 HB2 0.04 0.03 -0.16 -0.04 2.88 2.75 3k3sA1 ASN 83 HB3 0.04 0.02 0.05 -0.04 2.79 2.85 3k3sA1 ASN 83 HD21 0.30 0.00 -0.10 -0.04 7.03 7.20 3k3sA1 ASN 83 HD22 0.14 0.01 -0.11 -0.04 7.74 7.74 3k3sA1 LEU 84 H -0.00 0.10 -0.11 -0.55 8.37 7.80 3k3sA1 LEU 84 HA 0.01 0.13 0.09 -0.75 4.35 3.82 3k3sA1 LEU 84 HB2 0.00 -0.01 0.06 -0.04 1.64 1.65 3k3sA1 LEU 84 HB3 -0.00 0.03 0.06 -0.04 1.64 1.68 3k3sA1 LEU 84 HG 0.02 0.02 0.11 -0.04 1.64 1.74 3k3sA1 LEU 84 HD13 0.07 -0.01 0.00 -0.04 0.93 0.95 3k3sA1 LEU 84 HD23 0.03 0.02 -0.03 -0.04 0.89 0.87