============================================================================= 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 16 0.840 19.730 26.157 5.650 -99.200 -91.000 HIS 17 0.900 18.672 19.748 -2.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ziiA1 ARG 1 HA -0.00 0.02 0.24 -0.75 4.34 3.85 1ziiA1 ARG 1 HB2 -0.00 0.06 0.08 -0.04 1.90 1.99 1ziiA1 ARG 1 HB3 -0.00 -0.03 0.06 -0.04 1.80 1.79 1ziiA1 ARG 1 HG2 -0.00 -0.02 -0.13 -0.04 1.67 1.48 1ziiA1 ARG 1 HG3 -0.00 0.02 0.01 -0.04 1.67 1.66 1ziiA1 ARG 1 HD2 -0.00 0.03 0.00 -0.04 3.22 3.21 1ziiA1 ARG 1 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 1ziiA1 MET 2 H -0.00 0.26 0.13 -0.55 8.47 8.31 1ziiA1 MET 2 HA -0.00 0.08 0.38 -0.75 4.52 4.22 1ziiA1 MET 2 HB2 -0.00 0.05 0.15 -0.04 2.15 2.30 1ziiA1 MET 2 HB3 -0.00 -0.00 0.14 -0.04 2.03 2.13 1ziiA1 MET 2 HG2 -0.00 0.03 -0.00 -0.04 2.63 2.61 1ziiA1 MET 2 HG3 -0.00 -0.03 -0.02 -0.04 2.56 2.47 1ziiA1 MET 2 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.07 1ziiA1 LYS 3 H -0.00 0.19 -0.14 -0.55 8.42 7.91 1ziiA1 LYS 3 HA -0.00 0.07 0.40 -0.75 4.32 4.03 1ziiA1 LYS 3 HB2 -0.00 0.02 0.09 -0.04 1.87 1.94 1ziiA1 LYS 3 HB3 -0.00 0.03 0.05 -0.04 1.79 1.83 1ziiA1 LYS 3 HG2 -0.00 -0.01 -0.07 -0.04 1.46 1.34 1ziiA1 LYS 3 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 1ziiA1 LYS 3 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.63 1ziiA1 LYS 3 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 1ziiA1 LYS 3 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1ziiA1 LYS 3 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1ziiA1 GLN 4 H -0.00 0.13 -0.31 -0.55 8.47 7.74 1ziiA1 GLN 4 HA -0.00 0.04 0.35 -0.75 4.36 3.99 1ziiA1 GLN 4 HB2 -0.00 0.13 0.11 -0.04 2.15 2.34 1ziiA1 GLN 4 HB3 -0.00 -0.02 0.03 -0.04 2.02 1.99 1ziiA1 GLN 4 HG2 -0.00 0.00 0.02 -0.04 2.40 2.38 1ziiA1 GLN 4 HG3 -0.00 -0.07 0.05 -0.04 2.39 2.33 1ziiA1 GLN 4 HE21 -0.00 0.00 0.03 -0.04 6.97 6.96 1ziiA1 GLN 4 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 1ziiA1 LEU 5 H -0.00 0.68 -0.14 -0.55 8.37 8.36 1ziiA1 LEU 5 HA -0.01 0.03 0.49 -0.75 4.35 4.11 1ziiA1 LEU 5 HB2 -0.00 0.08 0.12 -0.04 1.64 1.79 1ziiA1 LEU 5 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.53 1ziiA1 LEU 5 HG -0.00 0.03 -0.02 -0.04 1.64 1.60 1ziiA1 LEU 5 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.79 1ziiA1 LEU 5 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.84 1ziiA1 GLU 6 H -0.00 0.54 -0.07 -0.55 8.60 8.52 1ziiA1 GLU 6 HA -0.01 0.02 0.52 -0.75 4.29 4.07 1ziiA1 GLU 6 HB2 -0.00 0.03 0.20 -0.04 2.09 2.28 1ziiA1 GLU 6 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.95 1ziiA1 GLU 6 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.31 1ziiA1 GLU 6 HG3 -0.00 0.10 0.09 -0.04 2.34 2.49 1ziiA1 ASP 7 H -0.01 0.51 -0.11 -0.55 8.40 8.25 1ziiA1 ASP 7 HA -0.01 -0.00 0.39 -0.75 4.63 4.26 1ziiA1 ASP 7 HB2 -0.01 0.19 0.17 -0.04 2.71 3.03 1ziiA1 ASP 7 HB3 -0.01 -0.04 -0.01 -0.04 2.70 2.60 1ziiA1 LYS 8 H -0.01 0.45 -0.21 -0.55 8.42 8.10 1ziiA1 LYS 8 HA -0.01 0.01 0.52 -0.75 4.32 4.09 1ziiA1 LYS 8 HB2 -0.01 0.05 0.16 -0.04 1.87 2.03 1ziiA1 LYS 8 HB3 -0.01 0.16 0.21 -0.04 1.79 2.11 1ziiA1 LYS 8 HG2 -0.01 -0.00 -0.04 -0.04 1.46 1.37 1ziiA1 LYS 8 HG3 -0.02 -0.06 -0.15 -0.04 1.46 1.19 1ziiA1 LYS 8 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.68 1ziiA1 LYS 8 HD3 -0.01 0.01 0.02 -0.04 1.68 1.65 1ziiA1 LYS 8 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 1ziiA1 LYS 8 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 1ziiA1 VAL 9 H -0.01 0.53 -0.04 -0.55 8.24 8.17 1ziiA1 VAL 9 HA -0.03 0.00 0.47 -0.75 4.13 3.82 1ziiA1 VAL 9 HB -0.02 0.20 0.23 -0.04 2.12 2.49 1ziiA1 VAL 9 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 1ziiA1 VAL 9 HG23 -0.01 0.01 0.07 -0.04 0.95 0.98 1ziiA1 GLU 10 H -0.02 0.59 -0.09 -0.55 8.60 8.54 1ziiA1 GLU 10 HA -0.03 -0.01 0.44 -0.75 4.29 3.94 1ziiA1 GLU 10 HB2 -0.01 0.07 0.14 -0.04 2.09 2.24 1ziiA1 GLU 10 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.94 1ziiA1 GLU 10 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.29 1ziiA1 GLU 10 HG3 -0.01 0.07 0.05 -0.04 2.34 2.40 1ziiA1 GLU 11 H -0.02 0.53 -0.19 -0.55 8.60 8.38 1ziiA1 GLU 11 HA -0.01 -0.00 0.49 -0.75 4.29 4.00 1ziiA1 GLU 11 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.14 1ziiA1 GLU 11 HB3 -0.02 0.08 0.24 -0.04 1.99 2.25 1ziiA1 GLU 11 HG2 -0.02 0.01 -0.36 -0.04 2.34 1.93 1ziiA1 GLU 11 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.25 1ziiA1 LEU 12 H -0.03 0.71 0.05 -0.55 8.37 8.55 1ziiA1 LEU 12 HA -0.03 -0.01 0.54 -0.75 4.35 4.09 1ziiA1 LEU 12 HB2 -0.04 0.06 0.17 -0.04 1.64 1.80 1ziiA1 LEU 12 HB3 -0.04 -0.05 0.03 -0.04 1.64 1.54 1ziiA1 LEU 12 HG -0.02 0.09 0.11 -0.04 1.64 1.77 1ziiA1 LEU 12 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1ziiA1 LEU 12 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 1ziiA1 LEU 13 H -0.08 0.66 -0.06 -0.55 8.37 8.34 1ziiA1 LEU 13 HA -0.25 -0.01 0.41 -0.75 4.35 3.75 1ziiA1 LEU 13 HB2 -0.14 -0.02 0.11 -0.04 1.64 1.55 1ziiA1 LEU 13 HB3 -0.12 0.05 0.16 -0.04 1.64 1.68 1ziiA1 LEU 13 HG -0.52 0.02 -0.15 -0.04 1.64 0.95 1ziiA1 LEU 13 HD13 -0.53 -0.01 0.09 -0.04 0.93 0.44 1ziiA1 LEU 13 HD23 -0.06 -0.02 0.00 -0.04 0.89 0.77 1ziiA1 SER 14 H -0.07 0.41 -0.21 -0.55 8.46 8.04 1ziiA1 SER 14 HA 0.06 -0.04 0.38 -0.75 4.49 4.14 1ziiA1 SER 14 HB2 -0.01 0.24 0.26 -0.04 3.95 4.40 1ziiA1 SER 14 HB3 0.01 -0.05 0.01 -0.04 3.93 3.86 1ziiA1 LYS 15 H -0.02 0.51 -0.11 -0.55 8.42 8.25 1ziiA1 LYS 15 HA 0.05 -0.06 0.39 -0.75 4.32 3.94 1ziiA1 LYS 15 HB2 -0.01 -0.04 0.13 -0.04 1.87 1.92 1ziiA1 LYS 15 HB3 -0.01 0.28 0.25 -0.04 1.79 2.26 1ziiA1 LYS 15 HG2 0.00 0.02 0.09 -0.04 1.46 1.53 1ziiA1 LYS 15 HG3 0.03 -0.09 0.12 -0.04 1.46 1.48 1ziiA1 LYS 15 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.65 1ziiA1 LYS 15 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.64 1ziiA1 LYS 15 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1ziiA1 LYS 15 HE3 -0.01 0.06 0.02 -0.04 2.99 3.02 1ziiA1 TYR 17 HA 0.01 -0.12 0.37 -0.75 4.56 4.07 1ziiA1 TYR 17 HB2 0.03 0.14 0.14 -0.04 3.06 3.34 1ziiA1 TYR 17 HB3 0.02 -0.09 -0.05 -0.04 2.98 2.82 1ziiA1 TYR 17 HD2 0.01 -0.06 0.05 -0.04 7.15 7.12 1ziiA1 TYR 17 HE2 0.01 -0.03 0.01 -0.04 6.85 6.79 1ziiA1 HIS 18 H 0.22 0.69 -0.64 -0.55 8.41 8.13 1ziiA1 HIS 18 HA 0.06 -0.03 0.50 -0.75 4.63 4.41 1ziiA1 HIS 18 HB2 0.04 0.03 0.14 -0.04 3.26 3.43 1ziiA1 HIS 18 HB3 0.03 0.17 0.25 -0.04 3.20 3.62 1ziiA1 HIS 18 HD2 0.02 0.01 -0.10 -0.04 6.97 6.85 1ziiA1 HIS 18 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 1ziiA1 LEU 19 H 0.12 0.71 0.31 -0.55 8.37 8.97 1ziiA1 LEU 19 HA -0.09 0.03 0.50 -0.75 4.35 4.04 1ziiA1 LEU 19 HB2 0.05 0.09 0.01 -0.04 1.64 1.75 1ziiA1 LEU 19 HB3 0.02 -0.05 -0.08 -0.04 1.64 1.49 1ziiA1 LEU 19 HG 0.18 0.04 0.11 -0.04 1.64 1.92 1ziiA1 LEU 19 HD13 0.05 0.01 0.03 -0.04 0.93 0.97 1ziiA1 LEU 19 HD23 0.06 -0.02 0.03 -0.04 0.89 0.92 1ziiA1 GLU 20 H 0.06 0.24 -0.23 -0.55 8.60 8.12 1ziiA1 GLU 20 HA 0.01 0.03 0.62 -0.75 4.29 4.21 1ziiA1 GLU 20 HB2 0.13 0.16 0.15 -0.04 2.09 2.49 1ziiA1 GLU 20 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.96 1ziiA1 GLU 20 HG2 0.05 -0.04 0.04 -0.04 2.34 2.36 1ziiA1 GLU 20 HG3 0.08 -0.01 -0.00 -0.04 2.34 2.37 1ziiA1 ASN 21 H -0.03 0.54 -0.18 -0.55 8.53 8.31 1ziiA1 ASN 21 HA -0.04 0.02 0.51 -0.75 4.76 4.49 1ziiA1 ASN 21 HB2 -0.13 0.18 0.24 -0.04 2.88 3.13 1ziiA1 ASN 21 HB3 -0.07 -0.08 0.01 -0.04 2.79 2.62 1ziiA1 ASN 21 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 1ziiA1 ASN 21 HD22 -0.00 -0.04 0.03 -0.04 7.74 7.69 1ziiA1 GLU 22 H -0.18 0.54 -0.04 -0.55 8.60 8.37 1ziiA1 GLU 22 HA -0.09 0.00 0.45 -0.75 4.29 3.89 1ziiA1 GLU 22 HB2 -0.14 0.10 0.26 -0.04 2.09 2.28 1ziiA1 GLU 22 HB3 -0.06 -0.03 -0.07 -0.04 1.99 1.79 1ziiA1 GLU 22 HG2 -0.09 -0.05 0.06 -0.04 2.34 2.22 1ziiA1 GLU 22 HG3 -0.43 0.08 0.07 -0.04 2.34 2.02 1ziiA1 VAL 23 H -0.04 0.57 -0.14 -0.55 8.24 8.08 1ziiA1 VAL 23 HA -0.02 -0.01 0.44 -0.75 4.13 3.79 1ziiA1 VAL 23 HB -0.01 0.13 0.14 -0.04 2.12 2.33 1ziiA1 VAL 23 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 1ziiA1 VAL 23 HG23 -0.01 0.05 0.08 -0.04 0.95 1.04 1ziiA1 ALA 24 H -0.03 0.42 -0.45 -0.55 8.40 7.79 1ziiA1 ALA 24 HA -0.01 0.01 0.43 -0.75 4.34 4.02 1ziiA1 ALA 24 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 1ziiA1 ARG 25 H -0.03 0.57 0.04 -0.55 8.46 8.49 1ziiA1 ARG 25 HA -0.02 0.00 0.46 -0.75 4.34 4.04 1ziiA1 ARG 25 HB2 -0.03 0.10 0.23 -0.04 1.90 2.15 1ziiA1 ARG 25 HB3 -0.02 0.11 0.15 -0.04 1.80 2.00 1ziiA1 ARG 25 HG2 -0.01 -0.04 0.08 -0.04 1.67 1.66 1ziiA1 ARG 25 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 1ziiA1 ARG 25 HD2 -0.01 -0.03 -0.13 -0.04 3.22 3.01 1ziiA1 ARG 25 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1ziiA1 LEU 26 H -0.02 0.60 -0.20 -0.55 8.37 8.20 1ziiA1 LEU 26 HA -0.01 -0.01 0.40 -0.75 4.35 3.99 1ziiA1 LEU 26 HB2 -0.01 0.06 0.04 -0.04 1.64 1.69 1ziiA1 LEU 26 HB3 -0.01 -0.05 0.10 -0.04 1.64 1.65 1ziiA1 LEU 26 HG -0.01 0.11 0.05 -0.04 1.64 1.74 1ziiA1 LEU 26 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1ziiA1 LEU 26 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 1ziiA1 LYS 27 H -0.01 0.35 -0.47 -0.55 8.42 7.73 1ziiA1 LYS 27 HA -0.01 0.04 0.60 -0.75 4.32 4.20 1ziiA1 LYS 27 HB2 -0.01 0.09 0.23 -0.04 1.87 2.14 1ziiA1 LYS 27 HB3 -0.01 -0.09 0.08 -0.04 1.79 1.74 1ziiA1 LYS 27 HG2 -0.00 -0.08 -0.03 -0.04 1.46 1.31 1ziiA1 LYS 27 HG3 -0.01 0.39 0.06 -0.04 1.46 1.86 1ziiA1 LYS 27 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 1ziiA1 LYS 27 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 1ziiA1 LYS 27 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1ziiA1 LYS 27 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1ziiA1 LYS 28 H -0.01 0.42 -0.22 -0.55 8.42 8.07 1ziiA1 LYS 28 HA -0.01 -0.00 0.47 -0.75 4.32 4.02 1ziiA1 LYS 28 HB2 -0.01 -0.06 0.09 -0.04 1.87 1.86 1ziiA1 LYS 28 HB3 -0.01 0.19 0.25 -0.04 1.79 2.18 1ziiA1 LYS 28 HG2 -0.01 0.06 -0.23 -0.04 1.46 1.24 1ziiA1 LYS 28 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.36 1ziiA1 LYS 28 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.59 1ziiA1 LYS 28 HD3 -0.01 0.00 0.04 -0.04 1.68 1.67 1ziiA1 LYS 28 HE2 -0.01 0.07 0.01 -0.04 2.99 3.02 1ziiA1 LYS 28 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1ziiA1 LEU 29 H -0.01 0.37 -0.02 -0.55 8.37 8.16 1ziiA1 LEU 29 HA -0.00 -0.02 0.29 -0.75 4.35 3.86 1ziiA1 LEU 29 HB2 -0.00 0.04 0.13 -0.04 1.64 1.76 1ziiA1 LEU 29 HB3 -0.00 -0.03 0.01 -0.04 1.64 1.58 1ziiA1 LEU 29 HG -0.01 0.16 0.06 -0.04 1.64 1.81 1ziiA1 LEU 29 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.85 1ziiA1 LEU 29 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.83 1ziiA1 VAL 30 H -0.00 0.40 -0.35 -0.55 8.24 7.74 1ziiA1 VAL 30 HA -0.00 -0.07 0.34 -0.75 4.13 3.65 1ziiA1 VAL 30 HB -0.00 0.14 0.17 -0.04 2.12 2.38 1ziiA1 VAL 30 HG13 -0.00 -0.04 -0.10 -0.04 0.97 0.78 1ziiA1 VAL 30 HG23 -0.00 -0.03 0.06 -0.04 0.95 0.94 1ziiA1 GLY 31 H -0.00 0.33 -0.22 -0.55 8.43 7.99 1ziiA1 GLY 31 HA2 -0.00 -0.01 0.25 -0.51 4.01 3.73 1ziiA1 GLY 31 HA3 -0.00 -0.02 0.21 -0.51 4.01 3.69