============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 17 0.840 46.654 30.781 24.581 -99.200 -91.000 HIS 18 0.900 46.762 35.527 26.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k7zB1 ARG 1 HA 0.00 -0.02 0.20 -0.75 4.34 3.77 3k7zB1 ARG 1 HB2 0.00 0.05 0.07 -0.04 1.90 1.98 3k7zB1 ARG 1 HB3 0.00 0.00 0.04 -0.04 1.80 1.80 3k7zB1 ARG 1 HG2 0.00 0.06 -0.02 -0.04 1.67 1.67 3k7zB1 ARG 1 HG3 0.00 -0.02 -0.18 -0.04 1.67 1.43 3k7zB1 ARG 1 HD2 0.00 -0.11 0.08 -0.04 3.22 3.15 3k7zB1 ARG 1 HD3 0.00 0.03 0.05 -0.04 3.22 3.25 3k7zB1 MET 2 H 0.00 0.25 0.11 -0.55 8.47 8.28 3k7zB1 LYS 3 H 0.00 0.16 -0.03 -0.55 8.42 8.00 3k7zB1 LYS 3 HA 0.00 0.07 0.29 -0.75 4.32 3.92 3k7zB1 LYS 3 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 3k7zB1 LYS 3 HB3 0.00 0.03 0.09 -0.04 1.79 1.87 3k7zB1 LYS 3 HG2 0.00 0.04 -0.00 -0.04 1.46 1.46 3k7zB1 LYS 3 HG3 0.00 0.01 -0.15 -0.04 1.46 1.29 3k7zB1 GLN 4 H 0.00 0.11 -0.42 -0.55 8.47 7.62 3k7zB1 GLN 4 HA 0.00 0.03 0.23 -0.75 4.36 3.87 3k7zB1 GLN 4 HB2 0.00 -0.01 0.08 -0.04 2.15 2.18 3k7zB1 GLN 4 HB3 0.00 0.16 0.15 -0.04 2.02 2.29 3k7zB1 GLN 4 HG2 0.00 -0.01 -0.05 -0.04 2.40 2.30 3k7zB1 GLN 4 HG3 0.00 -0.02 0.05 -0.04 2.39 2.38 3k7zB1 GLN 4 HE21 0.00 0.01 0.00 -0.04 6.97 6.95 3k7zB1 GLN 4 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 3k7zB1 LEU 5 H 0.00 0.51 -0.12 -0.55 8.37 8.21 3k7zB1 LEU 5 HA 0.00 -0.00 0.27 -0.75 4.35 3.87 3k7zB1 LEU 5 HB2 0.00 0.07 0.14 -0.04 1.64 1.82 3k7zB1 LEU 5 HB3 0.00 -0.04 0.06 -0.04 1.64 1.62 3k7zB1 LEU 5 HG 0.00 0.24 0.10 -0.04 1.64 1.95 3k7zB1 LEU 5 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 3k7zB1 LEU 5 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.76 3k7zB1 GLU 6 H 0.00 0.61 0.00 -0.55 8.60 8.67 3k7zB1 GLU 6 HA 0.00 -0.00 0.52 -0.75 4.29 4.05 3k7zB1 GLU 6 HB2 0.00 0.12 0.18 -0.04 2.09 2.35 3k7zB1 GLU 6 HB3 0.00 -0.04 0.02 -0.04 1.99 1.93 3k7zB1 GLU 6 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 3k7zB1 GLU 6 HG3 0.00 0.12 0.07 -0.04 2.34 2.50 3k7zB1 ASP 7 H 0.00 0.67 -0.11 -0.55 8.40 8.41 3k7zB1 ASP 7 HA 0.01 -0.01 0.36 -0.75 4.63 4.23 3k7zB1 ASP 7 HB2 0.00 0.15 0.21 -0.04 2.71 3.03 3k7zB1 ASP 7 HB3 0.01 -0.06 0.10 -0.04 2.70 2.70 3k7zB1 LYS 8 H 0.01 0.53 -0.05 -0.55 8.42 8.36 3k7zB1 LYS 8 HA 0.01 -0.03 0.25 -0.75 4.32 3.80 3k7zB1 LYS 8 HB2 0.01 0.02 0.11 -0.04 1.87 1.96 3k7zB1 LYS 8 HB3 0.01 0.11 0.18 -0.04 1.79 2.05 3k7zB1 LYS 8 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 3k7zB1 LYS 8 HG3 0.01 -0.02 -0.18 -0.04 1.46 1.23 3k7zB1 LYS 8 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 3k7zB1 LYS 8 HD3 0.01 -0.07 0.09 -0.04 1.68 1.66 3k7zB1 LYS 8 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 3k7zB1 LYS 8 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 3k7zB1 VAL 9 H 0.01 0.64 0.01 -0.55 8.24 8.35 3k7zB1 VAL 9 HA 0.01 -0.01 0.42 -0.75 4.13 3.80 3k7zB1 VAL 9 HB 0.01 0.06 0.17 -0.04 2.12 2.31 3k7zB1 VAL 9 HG13 0.00 0.04 0.05 -0.04 0.97 1.03 3k7zB1 VAL 9 HG23 0.01 -0.02 0.05 -0.04 0.95 0.95 3k7zB1 GLU 10 H 0.01 0.52 -0.16 -0.55 8.60 8.42 3k7zB1 GLU 10 HA 0.01 -0.02 0.36 -0.75 4.29 3.89 3k7zB1 GLU 10 HB2 0.01 0.16 0.20 -0.04 2.09 2.42 3k7zB1 GLU 10 HB3 0.01 -0.05 0.03 -0.04 1.99 1.93 3k7zB1 GLU 10 HG2 0.00 0.25 0.11 -0.04 2.34 2.67 3k7zB1 GLU 10 HG3 0.00 -0.05 0.02 -0.04 2.34 2.27 3k7zB1 GLU 11 H 0.02 0.59 -0.03 -0.55 8.60 8.62 3k7zB1 GLU 11 HA 0.03 -0.02 0.44 -0.75 4.29 3.98 3k7zB1 GLU 11 HB2 0.02 0.07 0.14 -0.04 2.09 2.27 3k7zB1 GLU 11 HB3 0.02 0.14 0.20 -0.04 1.99 2.31 3k7zB1 GLU 11 HG2 0.02 -0.05 -0.11 -0.04 2.34 2.17 3k7zB1 GLU 11 HG3 0.02 -0.03 0.04 -0.04 2.34 2.32 3k7zB1 LEU 12 H 0.02 0.62 -0.02 -0.55 8.37 8.45 3k7zB1 LEU 12 HA 0.03 -0.00 0.56 -0.75 4.35 4.19 3k7zB1 LEU 12 HB2 0.02 0.08 0.15 -0.04 1.64 1.84 3k7zB1 LEU 12 HB3 0.02 -0.06 0.09 -0.04 1.64 1.65 3k7zB1 LEU 12 HG 0.02 0.25 0.12 -0.04 1.64 1.98 3k7zB1 LEU 12 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.86 3k7zB1 LEU 12 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.83 3k7zB1 LEU 13 H 0.02 0.69 -0.05 -0.55 8.37 8.49 3k7zB1 LEU 13 HA 0.03 -0.01 0.42 -0.75 4.35 4.05 3k7zB1 LEU 13 HB2 0.02 0.11 0.20 -0.04 1.64 1.92 3k7zB1 LEU 13 HB3 0.02 -0.05 0.07 -0.04 1.64 1.63 3k7zB1 LEU 13 HG 0.02 0.06 0.07 -0.04 1.64 1.75 3k7zB1 LEU 13 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 3k7zB1 LEU 13 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 3k7zB1 SER 14 H 0.05 0.57 -0.17 -0.55 8.46 8.37 3k7zB1 SER 14 HA 0.09 -0.01 0.41 -0.75 4.49 4.23 3k7zB1 SER 14 HB2 0.06 0.02 0.15 -0.04 3.95 4.14 3k7zB1 SER 14 HB3 0.08 0.19 0.26 -0.04 3.93 4.42 3k7zB1 LYS 15 H 0.09 0.58 -0.03 -0.55 8.42 8.50 3k7zB1 LYS 15 HA 0.14 -0.03 0.47 -0.75 4.32 4.15 3k7zB1 LYS 15 HB2 0.05 0.14 0.24 -0.04 1.87 2.26 3k7zB1 LYS 15 HB3 0.05 -0.06 0.06 -0.04 1.79 1.79 3k7zB1 LYS 15 HG2 0.05 -0.06 0.07 -0.04 1.46 1.48 3k7zB1 LYS 15 HG3 0.06 0.21 0.12 -0.04 1.46 1.81 3k7zB1 LYS 15 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 3k7zB1 LYS 15 HD3 0.03 -0.02 0.02 -0.04 1.68 1.66 3k7zB1 LYS 15 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 3k7zB1 LYS 15 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 3k7zB1 ALA 16 H 0.06 0.63 -0.12 -0.55 8.40 8.43 3k7zB1 ALA 16 HA 0.02 -0.03 0.30 -0.75 4.34 3.88 3k7zB1 ALA 16 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 3k7zB1 TYR 17 H 0.11 0.69 -0.11 -0.55 8.29 8.42 3k7zB1 TYR 17 HA -0.08 -0.02 0.63 -0.75 4.56 4.34 3k7zB1 TYR 17 HB2 -0.10 0.00 0.16 -0.04 3.06 3.07 3k7zB1 TYR 17 HB3 -0.22 0.18 0.24 -0.04 2.98 3.14 3k7zB1 TYR 17 HD2 -0.61 0.02 0.01 -0.04 7.15 6.53 3k7zB1 TYR 17 HE2 -0.15 -0.01 -0.02 -0.04 6.85 6.64 3k7zB1 HIS 18 H 0.00 0.56 -0.02 -0.55 8.41 8.40 3k7zB1 HIS 18 HA -0.29 -0.02 0.34 -0.75 4.63 3.90 3k7zB1 HIS 18 HB2 0.00 0.10 0.18 -0.04 3.26 3.51 3k7zB1 HIS 18 HB3 -0.03 -0.05 0.08 -0.04 3.20 3.16 3k7zB1 HIS 18 HD2 0.12 0.15 -0.03 -0.04 6.97 7.17 3k7zB1 HIS 18 HE1 0.18 -0.01 -0.00 -0.04 7.75 7.88 3k7zB1 LEU 19 H -0.00 0.57 -0.11 -0.55 8.37 8.29 3k7zB1 LEU 19 HA -0.01 0.01 0.61 -0.75 4.35 4.19 3k7zB1 LEU 19 HB2 -0.01 0.11 0.16 -0.04 1.64 1.85 3k7zB1 LEU 19 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 3k7zB1 LEU 19 HG 0.03 0.14 0.08 -0.04 1.64 1.85 3k7zB1 LEU 19 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 3k7zB1 LEU 19 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 3k7zB1 GLU 20 H -0.10 0.71 0.00 -0.55 8.60 8.67 3k7zB1 GLU 20 HA -0.06 -0.02 0.54 -0.75 4.29 3.99 3k7zB1 GLU 20 HB2 -0.20 0.24 0.22 -0.04 2.09 2.32 3k7zB1 GLU 20 HB3 -0.08 -0.08 0.06 -0.04 1.99 1.84 3k7zB1 GLU 20 HG2 -0.03 -0.09 0.08 -0.04 2.34 2.26 3k7zB1 GLU 20 HG3 -0.04 0.38 0.19 -0.04 2.34 2.83 3k7zB1 ASN 21 H -0.30 0.42 -0.22 -0.55 8.53 7.88 3k7zB1 ASN 21 HA -0.14 0.00 0.42 -0.75 4.76 4.29 3k7zB1 ASN 21 HB2 -0.23 0.15 0.24 -0.04 2.88 3.00 3k7zB1 ASN 21 HB3 -0.09 -0.04 0.06 -0.04 2.79 2.68 3k7zB1 ASN 21 HD21 -0.10 -0.02 -0.01 -0.04 7.03 6.86 3k7zB1 ASN 21 HD22 -0.08 -0.01 0.02 -0.04 7.74 7.64 3k7zB1 GLU 22 H -0.07 0.52 -0.05 -0.55 8.60 8.45 3k7zB1 GLU 22 HA -0.02 -0.03 0.34 -0.75 4.29 3.81 3k7zB1 GLU 22 HB2 -0.01 0.02 0.15 -0.04 2.09 2.20 3k7zB1 GLU 22 HB3 -0.02 0.10 0.25 -0.04 1.99 2.28 3k7zB1 GLU 22 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 3k7zB1 GLU 22 HG3 -0.01 -0.02 -0.10 -0.04 2.34 2.17 3k7zB1 VAL 23 H -0.04 0.67 -0.04 -0.55 8.24 8.28 3k7zB1 VAL 23 HA -0.02 -0.05 0.41 -0.75 4.13 3.71 3k7zB1 VAL 23 HB -0.03 0.17 0.23 -0.04 2.12 2.45 3k7zB1 VAL 23 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 3k7zB1 VAL 23 HG23 -0.02 0.02 0.06 -0.04 0.95 0.97 3k7zB1 ALA 24 H -0.04 0.57 -0.14 -0.55 8.40 8.24 3k7zB1 ALA 24 HA -0.02 -0.02 0.46 -0.75 4.34 4.01 3k7zB1 ALA 24 HB3 -0.03 0.02 0.14 -0.04 1.41 1.50 3k7zB1 ARG 25 H -0.03 0.56 -0.06 -0.55 8.46 8.38 3k7zB1 ARG 25 HA -0.01 -0.00 0.42 -0.75 4.34 4.00 3k7zB1 ARG 25 HB2 -0.01 0.10 0.19 -0.04 1.90 2.13 3k7zB1 ARG 25 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.74 3k7zB1 ARG 25 HG2 -0.02 0.11 0.02 -0.04 1.67 1.74 3k7zB1 ARG 25 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.57 3k7zB1 ARG 25 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.16 3k7zB1 ARG 25 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.15 3k7zB1 LEU 26 H -0.01 0.79 0.04 -0.55 8.37 8.63 3k7zB1 LEU 26 HA -0.01 -0.02 0.54 -0.75 4.35 4.11 3k7zB1 LEU 26 HB2 -0.01 0.11 0.17 -0.04 1.64 1.86 3k7zB1 LEU 26 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.59 3k7zB1 LEU 26 HG -0.01 0.23 0.01 -0.04 1.64 1.82 3k7zB1 LEU 26 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.85 3k7zB1 LEU 26 HD23 -0.01 -0.04 -0.05 -0.04 0.89 0.76 3k7zB1 LYS 27 H -0.01 0.63 -0.12 -0.55 8.42 8.36 3k7zB1 LYS 27 HA -0.01 -0.03 0.37 -0.75 4.32 3.90 3k7zB1 LYS 27 HB2 -0.01 0.25 0.23 -0.04 1.87 2.31 3k7zB1 LYS 27 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.70 3k7zB1 LYS 27 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.38 3k7zB1 LYS 27 HG3 -0.01 0.15 0.08 -0.04 1.46 1.64 3k7zB1 LYS 27 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 3k7zB1 LYS 27 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 3k7zB1 LYS 27 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3k7zB1 LYS 27 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 3k7zB1 LYS 28 H -0.01 0.41 -0.20 -0.55 8.42 8.06 3k7zB1 LYS 28 HA -0.00 0.02 0.33 -0.75 4.32 3.91 3k7zB1 LYS 28 HB2 -0.00 0.09 0.16 -0.04 1.87 2.07 3k7zB1 LYS 28 HB3 -0.00 -0.05 0.01 -0.04 1.79 1.71 3k7zB1 LYS 28 HG2 -0.01 0.12 0.07 -0.04 1.46 1.60 3k7zB1 LYS 28 HG3 -0.00 -0.06 0.01 -0.04 1.46 1.36 3k7zB1 LYS 28 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 3k7zB1 LYS 28 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 3k7zB1 LYS 28 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 3k7zB1 LYS 28 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3k7zB1 LEU 29 H -0.00 0.60 -0.02 -0.55 8.37 8.40 3k7zB1 LEU 29 HA -0.00 0.00 0.52 -0.75 4.35 4.11 3k7zB1 LEU 29 HB2 -0.00 0.09 0.20 -0.04 1.64 1.88 3k7zB1 LEU 29 HB3 -0.00 -0.07 0.05 -0.04 1.64 1.58 3k7zB1 LEU 29 HG -0.00 0.08 0.08 -0.04 1.64 1.76 3k7zB1 LEU 29 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.78 3k7zB1 LEU 29 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.85 3k7zB1 VAL 30 H -0.00 0.55 -0.21 -0.55 8.24 8.03 3k7zB1 VAL 30 HA -0.00 0.06 0.49 -0.75 4.13 3.92 3k7zB1 VAL 30 HB -0.00 0.02 0.08 -0.04 2.12 2.17 3k7zB1 VAL 30 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.91 3k7zB1 VAL 30 HG23 -0.00 -0.03 0.08 -0.04 0.95 0.95 3k7zB1 GLY 31 H -0.00 0.29 -0.60 -0.55 8.43 7.58 3k7zB1 GLY 31 HA2 -0.00 0.10 0.20 -0.51 4.01 3.80 3k7zB1 GLY 31 HA3 -0.00 0.01 0.16 -0.51 4.01 3.67