============================================================================= 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 18.399 9.507 8.322 -99.200 -91.000 HIS 18 0.900 9.860 15.591 9.370 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zilB1 ARG 1 HA -0.00 -0.08 0.27 -0.75 4.34 3.77 1zilB1 ARG 1 HB2 -0.00 0.07 0.07 -0.04 1.90 2.00 1zilB1 ARG 1 HB3 -0.00 -0.00 0.11 -0.04 1.80 1.86 1zilB1 ARG 1 HG2 -0.00 -0.01 -0.00 -0.04 1.67 1.61 1zilB1 ARG 1 HG3 -0.00 0.09 0.01 -0.04 1.67 1.72 1zilB1 ARG 1 HD2 -0.00 0.10 -0.03 -0.04 3.22 3.25 1zilB1 ARG 1 HD3 -0.00 -0.19 -0.58 -0.04 3.22 2.41 1zilB1 MET 2 H -0.00 0.17 0.11 -0.55 8.47 8.20 1zilB1 MET 2 HA -0.00 0.09 0.43 -0.75 4.52 4.28 1zilB1 MET 2 HB2 -0.00 0.03 0.17 -0.04 2.15 2.30 1zilB1 MET 2 HB3 -0.00 0.03 -0.01 -0.04 2.03 2.01 1zilB1 MET 2 HG2 -0.00 0.01 0.03 -0.04 2.63 2.63 1zilB1 MET 2 HG3 -0.00 0.02 0.06 -0.04 2.56 2.60 1zilB1 MET 2 HE3 0.00 0.00 0.03 -0.04 2.10 2.09 1zilB1 LYS 3 H -0.00 0.17 0.00 -0.55 8.42 8.03 1zilB1 LYS 3 HA -0.00 0.07 0.42 -0.75 4.32 4.05 1zilB1 LYS 3 HB2 -0.00 0.02 0.05 -0.04 1.87 1.90 1zilB1 LYS 3 HB3 -0.00 0.06 0.03 -0.04 1.79 1.84 1zilB1 LYS 3 HG2 0.00 0.07 0.03 -0.04 1.46 1.51 1zilB1 LYS 3 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 1zilB1 LYS 3 HD2 0.00 0.06 0.02 -0.04 1.69 1.73 1zilB1 LYS 3 HD3 0.00 -0.27 0.14 -0.04 1.68 1.51 1zilB1 LYS 3 HE2 -0.00 0.00 0.03 -0.04 2.99 2.98 1zilB1 LYS 3 HE3 0.00 0.06 0.02 -0.04 2.99 3.03 1zilB1 GLN 4 H -0.00 0.24 -0.27 -0.55 8.47 7.88 1zilB1 GLN 4 HA -0.00 0.12 0.63 -0.75 4.36 4.35 1zilB1 GLN 4 HB2 -0.00 0.12 0.11 -0.04 2.15 2.33 1zilB1 GLN 4 HB3 -0.00 0.02 0.06 -0.04 2.02 2.05 1zilB1 GLN 4 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.36 1zilB1 GLN 4 HG3 -0.00 -0.07 -0.04 -0.04 2.39 2.24 1zilB1 GLN 4 HE21 -0.00 0.02 0.00 -0.04 6.97 6.94 1zilB1 GLN 4 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.65 1zilB1 LEU 5 H -0.00 0.38 -0.02 -0.55 8.37 8.18 1zilB1 LEU 5 HA -0.00 0.03 0.39 -0.75 4.35 4.01 1zilB1 LEU 5 HB2 -0.00 0.07 0.16 -0.04 1.64 1.84 1zilB1 LEU 5 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.54 1zilB1 LEU 5 HG -0.00 0.03 0.02 -0.04 1.64 1.65 1zilB1 LEU 5 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.80 1zilB1 LEU 5 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 1zilB1 GLU 6 H -0.00 0.94 0.06 -0.55 8.60 9.05 1zilB1 GLU 6 HA -0.00 0.01 0.42 -0.75 4.29 3.96 1zilB1 GLU 6 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.14 1zilB1 GLU 6 HB3 0.00 -0.01 -0.00 -0.04 1.99 1.94 1zilB1 GLU 6 HG2 0.00 -0.00 0.02 -0.04 2.34 2.31 1zilB1 GLU 6 HG3 -0.00 -0.00 0.01 -0.04 2.34 2.31 1zilB1 ASP 7 H -0.00 0.43 -0.44 -0.55 8.40 7.84 1zilB1 ASP 7 HA -0.00 -0.01 0.46 -0.75 4.63 4.33 1zilB1 ASP 7 HB2 -0.00 0.12 0.34 -0.04 2.71 3.13 1zilB1 ASP 7 HB3 -0.00 -0.06 -0.01 -0.04 2.70 2.59 1zilB1 LYS 8 H -0.01 0.59 -0.08 -0.55 8.42 8.38 1zilB1 LYS 8 HA -0.01 0.02 0.50 -0.75 4.32 4.07 1zilB1 LYS 8 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 1zilB1 LYS 8 HB3 -0.01 0.13 0.21 -0.04 1.79 2.08 1zilB1 LYS 8 HG2 -0.01 0.00 0.01 -0.04 1.46 1.42 1zilB1 LYS 8 HG3 -0.01 -0.03 -0.17 -0.04 1.46 1.22 1zilB1 LYS 8 HD2 -0.01 -0.03 0.05 -0.04 1.69 1.66 1zilB1 LYS 8 HD3 -0.01 -0.03 0.13 -0.04 1.68 1.73 1zilB1 LYS 8 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1zilB1 LYS 8 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1zilB1 VAL 9 H -0.01 0.46 -0.25 -0.55 8.24 7.90 1zilB1 VAL 9 HA -0.02 0.03 0.51 -0.75 4.13 3.90 1zilB1 VAL 9 HB -0.01 0.16 0.22 -0.04 2.12 2.45 1zilB1 VAL 9 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.80 1zilB1 VAL 9 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 1zilB1 GLU 10 H -0.01 0.51 -0.01 -0.55 8.60 8.55 1zilB1 GLU 10 HA -0.01 0.01 0.39 -0.75 4.29 3.93 1zilB1 GLU 10 HB2 0.00 0.12 0.11 -0.04 2.09 2.28 1zilB1 GLU 10 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 1zilB1 GLU 10 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 1zilB1 GLU 10 HG3 0.00 0.04 0.13 -0.04 2.34 2.46 1zilB1 GLU 11 H -0.01 0.15 -0.79 -0.55 8.60 7.41 1zilB1 GLU 11 HA -0.01 0.08 0.63 -0.75 4.29 4.24 1zilB1 GLU 11 HB2 -0.01 0.02 0.23 -0.04 2.09 2.29 1zilB1 GLU 11 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 1zilB1 GLU 11 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.26 1zilB1 GLU 11 HG3 -0.00 0.11 0.00 -0.04 2.34 2.41 1zilB1 LEU 12 H -0.03 0.68 0.09 -0.55 8.37 8.56 1zilB1 LEU 12 HA -0.03 0.01 0.47 -0.75 4.35 4.05 1zilB1 LEU 12 HB2 -0.04 0.09 0.27 -0.04 1.64 1.92 1zilB1 LEU 12 HB3 -0.04 -0.06 0.03 -0.04 1.64 1.53 1zilB1 LEU 12 HG -0.02 0.05 0.15 -0.04 1.64 1.77 1zilB1 LEU 12 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.84 1zilB1 LEU 12 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.85 1zilB1 LEU 13 H -0.07 0.75 -0.04 -0.55 8.37 8.46 1zilB1 LEU 13 HA -0.24 -0.00 0.43 -0.75 4.35 3.79 1zilB1 LEU 13 HB2 -0.10 0.04 0.10 -0.04 1.64 1.65 1zilB1 LEU 13 HB3 -0.08 0.06 0.07 -0.04 1.64 1.65 1zilB1 LEU 13 HG -0.37 -0.02 -0.09 -0.04 1.64 1.12 1zilB1 LEU 13 HD13 -0.24 -0.01 0.05 -0.04 0.93 0.69 1zilB1 LEU 13 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 1zilB1 SER 14 H -0.07 0.38 -0.43 -0.55 8.46 7.80 1zilB1 SER 14 HA 0.03 0.06 0.60 -0.75 4.49 4.43 1zilB1 SER 14 HB2 0.07 -0.05 0.11 -0.04 3.95 4.05 1zilB1 SER 14 HB3 0.01 0.22 0.17 -0.04 3.93 4.29 1zilB1 LYS 15 H -0.04 0.39 -0.11 -0.55 8.42 8.11 1zilB1 LYS 15 HA 0.06 0.04 0.52 -0.75 4.32 4.18 1zilB1 LYS 15 HB2 -0.00 0.04 0.15 -0.04 1.87 2.03 1zilB1 LYS 15 HB3 -0.01 0.14 0.19 -0.04 1.79 2.06 1zilB1 LYS 15 HG2 0.07 -0.09 0.06 -0.04 1.46 1.46 1zilB1 LYS 15 HG3 0.03 -0.00 0.05 -0.04 1.46 1.50 1zilB1 LYS 15 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 1zilB1 LYS 15 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 1zilB1 LYS 15 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1zilB1 LYS 15 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1zilB1 GLN 16 H -0.11 0.49 -0.18 -0.55 8.47 8.12 1zilB1 GLN 16 HA -0.04 0.02 0.42 -0.75 4.36 4.00 1zilB1 GLN 16 HB2 -0.12 0.01 0.08 -0.04 2.15 2.08 1zilB1 GLN 16 HB3 -0.33 0.20 0.15 -0.04 2.02 2.00 1zilB1 GLN 16 HG2 -0.14 0.01 -0.26 -0.04 2.40 1.97 1zilB1 GLN 16 HG3 -0.05 -0.07 0.06 -0.04 2.39 2.28 1zilB1 GLN 16 HE21 -0.07 -0.02 -0.00 -0.04 6.97 6.84 1zilB1 GLN 16 HE22 -0.15 0.02 -0.02 -0.04 7.69 7.49 1zilB1 TYR 17 H -0.14 0.33 -0.31 -0.55 8.29 7.62 1zilB1 TYR 17 HA 0.01 0.02 0.48 -0.75 4.56 4.32 1zilB1 TYR 17 HB2 0.04 0.12 0.16 -0.04 3.06 3.33 1zilB1 TYR 17 HB3 0.02 -0.04 0.05 -0.04 2.98 2.97 1zilB1 TYR 17 HD2 0.01 -0.04 0.02 -0.04 7.15 7.11 1zilB1 TYR 17 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.77 1zilB1 HIS 18 H 0.19 0.40 -0.22 -0.55 8.41 8.24 1zilB1 HIS 18 HA 0.06 0.07 0.54 -0.75 4.63 4.55 1zilB1 HIS 18 HB2 0.04 -0.00 0.10 -0.04 3.26 3.36 1zilB1 HIS 18 HB3 0.03 0.07 0.16 -0.04 3.20 3.42 1zilB1 HIS 18 HD2 0.02 -0.00 0.04 -0.04 6.97 6.98 1zilB1 HIS 18 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 1zilB1 LEU 19 H 0.03 0.46 -0.19 -0.55 8.37 8.12 1zilB1 LEU 19 HA -0.15 0.08 0.60 -0.75 4.35 4.12 1zilB1 LEU 19 HB2 -0.00 0.08 0.16 -0.04 1.64 1.84 1zilB1 LEU 19 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.56 1zilB1 LEU 19 HG 0.07 0.22 0.05 -0.04 1.64 1.94 1zilB1 LEU 19 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.87 1zilB1 LEU 19 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.87 1zilB1 GLU 20 H 0.01 0.56 -0.02 -0.55 8.60 8.60 1zilB1 GLU 20 HA -0.00 0.01 0.42 -0.75 4.29 3.96 1zilB1 GLU 20 HB2 0.09 0.14 0.26 -0.04 2.09 2.54 1zilB1 GLU 20 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.96 1zilB1 GLU 20 HG2 0.03 -0.06 0.07 -0.04 2.34 2.34 1zilB1 GLU 20 HG3 0.03 0.05 0.11 -0.04 2.34 2.50 1zilB1 ASN 21 H -0.02 0.51 -0.16 -0.55 8.53 8.32 1zilB1 ASN 21 HA -0.02 0.02 0.41 -0.75 4.76 4.42 1zilB1 ASN 21 HB2 -0.05 0.05 -0.07 -0.04 2.88 2.77 1zilB1 ASN 21 HB3 -0.02 -0.04 0.10 -0.04 2.79 2.79 1zilB1 ASN 21 HD21 0.05 -0.05 -0.05 -0.04 7.03 6.94 1zilB1 ASN 21 HD22 0.03 -0.04 -0.00 -0.04 7.74 7.69 1zilB1 GLU 22 H -0.15 0.26 -0.69 -0.55 8.60 7.47 1zilB1 GLU 22 HA -0.10 0.05 0.52 -0.75 4.29 4.00 1zilB1 GLU 22 HB2 -0.33 0.23 0.25 -0.04 2.09 2.21 1zilB1 GLU 22 HB3 -0.11 0.08 0.20 -0.04 1.99 2.12 1zilB1 GLU 22 HG2 -0.05 -0.06 -0.05 -0.04 2.34 2.14 1zilB1 GLU 22 HG3 -0.08 -0.02 0.06 -0.04 2.34 2.26 1zilB1 VAL 23 H -0.05 0.55 0.03 -0.55 8.24 8.22 1zilB1 VAL 23 HA -0.02 0.01 0.39 -0.75 4.13 3.75 1zilB1 VAL 23 HB -0.02 0.15 0.23 -0.04 2.12 2.44 1zilB1 VAL 23 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.83 1zilB1 VAL 23 HG23 -0.02 0.08 0.08 -0.04 0.95 1.04 1zilB1 ALA 24 H -0.02 0.56 -0.07 -0.55 8.40 8.33 1zilB1 ALA 24 HA -0.01 -0.02 0.33 -0.75 4.34 3.89 1zilB1 ALA 24 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 1zilB1 ARG 25 H -0.03 0.49 -0.41 -0.55 8.46 7.95 1zilB1 ARG 25 HA -0.01 -0.03 0.46 -0.75 4.34 4.01 1zilB1 ARG 25 HB2 -0.02 0.10 0.17 -0.04 1.90 2.11 1zilB1 ARG 25 HB3 -0.01 -0.10 0.09 -0.04 1.80 1.74 1zilB1 ARG 25 HG2 -0.01 -0.11 0.08 -0.04 1.67 1.58 1zilB1 ARG 25 HG3 -0.03 0.49 0.20 -0.04 1.67 2.29 1zilB1 ARG 25 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.16 1zilB1 ARG 25 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.14 1zilB1 LEU 26 H -0.02 0.67 -0.00 -0.55 8.37 8.47 1zilB1 LEU 26 HA -0.01 -0.02 0.44 -0.75 4.35 4.01 1zilB1 LEU 26 HB2 -0.01 0.09 0.20 -0.04 1.64 1.88 1zilB1 LEU 26 HB3 -0.01 -0.07 -0.04 -0.04 1.64 1.48 1zilB1 LEU 26 HG -0.01 0.02 0.00 -0.04 1.64 1.61 1zilB1 LEU 26 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.79 1zilB1 LEU 26 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1zilB1 LYS 27 H -0.01 0.63 -0.11 -0.55 8.42 8.38 1zilB1 LYS 27 HA -0.00 -0.03 0.36 -0.75 4.32 3.88 1zilB1 LYS 27 HB2 -0.01 0.15 0.09 -0.04 1.87 2.06 1zilB1 LYS 27 HB3 -0.00 -0.01 -0.07 -0.04 1.79 1.66 1zilB1 LYS 27 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.40 1zilB1 LYS 27 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1zilB1 LYS 27 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.59 1zilB1 LYS 27 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1zilB1 LYS 27 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1zilB1 LYS 27 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.84 1zilB1 LYS 28 H -0.01 0.32 -0.31 -0.55 8.42 7.87 1zilB1 LYS 28 HA -0.00 0.07 0.48 -0.75 4.32 4.11 1zilB1 LYS 28 HB2 -0.00 0.02 0.21 -0.04 1.87 2.05 1zilB1 LYS 28 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.78 1zilB1 LYS 28 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.39 1zilB1 LYS 28 HG3 -0.01 0.08 0.10 -0.04 1.46 1.59 1zilB1 LYS 28 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 1zilB1 LYS 28 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 1zilB1 LYS 28 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 1zilB1 LYS 28 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 1zilB1 LEU 29 H -0.00 0.28 0.04 -0.55 8.37 8.14 1zilB1 LEU 29 HA -0.00 -0.05 0.31 -0.75 4.35 3.86 1zilB1 LEU 29 HB2 -0.00 -0.05 0.14 -0.04 1.64 1.68 1zilB1 LEU 29 HB3 -0.00 0.10 0.12 -0.04 1.64 1.82 1zilB1 LEU 29 HG -0.00 0.05 -0.22 -0.04 1.64 1.43 1zilB1 LEU 29 HD13 0.00 -0.02 0.05 -0.04 0.93 0.91 1zilB1 LEU 29 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1zilB1 VAL 30 H -0.00 0.17 -1.06 -0.55 8.24 6.80 1zilB1 VAL 30 HA -0.00 0.09 0.72 -0.75 4.13 4.19 1zilB1 VAL 30 HB -0.00 0.05 0.03 -0.04 2.12 2.16 1zilB1 VAL 30 HG13 -0.00 -0.04 0.03 -0.04 0.97 0.92 1zilB1 VAL 30 HG23 -0.00 -0.01 -0.15 -0.04 0.95 0.74