============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 4 1.000 -11.683 3.279 24.438 -99.200 -91.000 HIS 6 0.900 -14.647 4.560 14.004 -99.200 -91.000 TYR 10 0.840 -4.894 6.153 13.220 -99.200 -91.000 HIS 13 0.900 -6.405 2.573 3.726 -99.200 -91.000 HIS 14 0.900 -1.843 5.267 10.279 -99.200 -91.000 PHE 19 1.000 0.838 -7.093 2.594 -99.200 -91.000 PHE 20 1.000 -0.674 -3.169 -3.319 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iytA1 ASP 1 HA 0.16 -0.21 0.22 -0.75 4.63 4.04 1iytA1 ASP 1 HB2 0.06 0.05 0.06 -0.04 2.71 2.84 1iytA1 ASP 1 HB3 0.10 -0.03 -0.08 -0.04 2.70 2.65 1iytA1 ALA 2 H 0.16 -0.17 0.03 -0.55 8.40 7.88 1iytA1 ALA 2 HA 0.01 0.21 0.61 -0.75 4.34 4.41 1iytA1 ALA 2 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 1iytA1 GLU 3 H -0.33 0.11 0.20 -0.55 8.60 8.03 1iytA1 GLU 3 HA -0.10 0.16 0.71 -0.75 4.29 4.30 1iytA1 GLU 3 HB2 -0.28 0.06 0.10 -0.04 2.09 1.93 1iytA1 GLU 3 HB3 -0.22 0.12 -0.10 -0.04 1.99 1.75 1iytA1 GLU 3 HG2 -0.37 -0.06 -0.05 -0.04 2.34 1.82 1iytA1 GLU 3 HG3 -0.73 0.02 -0.09 -0.04 2.34 1.50 1iytA1 PHE 4 H -0.14 -0.08 0.16 -0.55 8.34 7.72 1iytA1 PHE 4 HA 0.00 0.20 0.51 -0.75 4.62 4.57 1iytA1 PHE 4 HB2 0.00 -0.02 0.09 -0.04 3.15 3.19 1iytA1 PHE 4 HB3 -0.00 0.09 0.07 -0.04 3.06 3.17 1iytA1 PHE 4 HD2 0.00 0.00 0.05 -0.04 7.28 7.29 1iytA1 PHE 4 HE2 -0.00 0.06 -0.01 -0.04 7.38 7.38 1iytA1 PHE 4 HZ -0.00 0.05 -0.01 -0.04 7.32 7.31 1iytA1 ARG 5 H 0.12 -0.07 -0.14 -0.55 8.46 7.82 1iytA1 ARG 5 HA 0.01 0.16 0.54 -0.75 4.34 4.30 1iytA1 ARG 5 HB2 0.07 -0.05 0.04 -0.04 1.90 1.92 1iytA1 ARG 5 HB3 -0.19 0.05 -0.06 -0.04 1.80 1.56 1iytA1 ARG 5 HG2 0.08 -0.06 -0.01 -0.04 1.67 1.64 1iytA1 ARG 5 HG3 0.02 0.07 -0.00 -0.04 1.67 1.72 1iytA1 ARG 5 HD2 -0.05 -0.01 0.03 -0.04 3.22 3.14 1iytA1 ARG 5 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 1iytA1 HIS 6 H 0.16 0.07 -0.21 -0.55 8.41 7.88 1iytA1 HIS 6 HA -0.01 0.02 0.27 -0.75 4.63 4.16 1iytA1 HIS 6 HB2 -0.08 0.06 0.14 -0.04 3.26 3.35 1iytA1 HIS 6 HB3 -0.04 0.03 0.11 -0.04 3.20 3.26 1iytA1 HIS 6 HD2 -0.02 -0.07 -0.05 -0.04 6.97 6.78 1iytA1 HIS 6 HE1 -0.00 0.03 -0.03 -0.04 7.75 7.71 1iytA1 ASP 7 H 0.01 0.64 0.01 -0.55 8.40 8.50 1iytA1 ASP 7 HA 0.04 0.20 0.80 -0.75 4.63 4.92 1iytA1 ASP 7 HB2 0.01 0.13 -0.05 -0.04 2.71 2.77 1iytA1 ASP 7 HB3 0.02 0.04 0.13 -0.04 2.70 2.85 1iytA1 SER 8 H 0.01 0.25 0.20 -0.55 8.46 8.37 1iytA1 SER 8 HA -0.00 0.09 0.39 -0.75 4.49 4.22 1iytA1 SER 8 HB2 -0.03 0.05 0.04 -0.04 3.95 3.98 1iytA1 SER 8 HB3 -0.01 0.08 0.16 -0.04 3.93 4.12 1iytA1 GLY 9 H 0.00 0.12 -0.13 -0.55 8.43 7.87 1iytA1 GLY 9 HA2 0.00 0.06 0.33 -0.51 4.01 3.90 1iytA1 GLY 9 HA3 0.05 0.07 0.22 -0.51 4.01 3.83 1iytA1 TYR 10 H 0.12 0.25 -0.80 -0.55 8.29 7.30 1iytA1 TYR 10 HA -0.12 0.12 0.75 -0.75 4.56 4.55 1iytA1 TYR 10 HB2 -0.06 0.08 0.08 -0.04 3.06 3.12 1iytA1 TYR 10 HB3 -0.09 0.11 0.21 -0.04 2.98 3.17 1iytA1 TYR 10 HD2 -0.11 -0.00 0.02 -0.04 7.15 7.02 1iytA1 TYR 10 HE2 0.04 -0.01 -0.00 -0.04 6.85 6.84 1iytA1 GLU 11 H 0.04 0.67 0.16 -0.55 8.60 8.93 1iytA1 GLU 11 HA -0.20 0.03 0.31 -0.75 4.29 3.68 1iytA1 GLU 11 HB2 -0.00 0.02 0.11 -0.04 2.09 2.18 1iytA1 GLU 11 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.94 1iytA1 GLU 11 HG2 0.13 0.05 0.08 -0.04 2.34 2.56 1iytA1 GLU 11 HG3 0.06 -0.04 -0.03 -0.04 2.34 2.28 1iytA1 VAL 12 H -0.06 0.62 -0.19 -0.55 8.24 8.07 1iytA1 VAL 12 HA -0.08 0.01 0.34 -0.75 4.13 3.64 1iytA1 VAL 12 HB -0.11 0.08 0.06 -0.04 2.12 2.12 1iytA1 VAL 12 HG13 -0.16 0.03 -0.02 -0.04 0.97 0.78 1iytA1 VAL 12 HG23 -0.30 -0.00 -0.06 -0.04 0.95 0.54 1iytA1 HIS 13 H -0.08 0.26 -0.03 -0.55 8.41 8.02 1iytA1 HIS 13 HA 0.02 -0.02 0.30 -0.75 4.63 4.18 1iytA1 HIS 13 HB2 0.03 0.09 0.09 -0.04 3.26 3.43 1iytA1 HIS 13 HB3 0.03 0.02 -0.01 -0.04 3.20 3.20 1iytA1 HIS 13 HD2 -0.02 -0.01 -0.02 -0.04 6.97 6.87 1iytA1 HIS 13 HE1 -0.01 0.02 0.02 -0.04 7.75 7.74 1iytA1 HIS 14 H 0.14 0.26 -0.32 -0.55 8.41 7.94 1iytA1 HIS 14 HA -0.04 0.01 0.41 -0.75 4.63 4.26 1iytA1 HIS 14 HB2 -0.13 0.14 0.09 -0.04 3.26 3.33 1iytA1 HIS 14 HB3 -0.09 -0.03 0.02 -0.04 3.20 3.06 1iytA1 HIS 14 HD2 -0.14 -0.10 0.00 -0.04 6.97 6.68 1iytA1 HIS 14 HE1 -0.50 -0.02 -0.01 -0.04 7.75 7.18 1iytA1 GLN 15 H 0.07 0.59 -0.28 -0.55 8.47 8.30 1iytA1 GLN 15 HA 0.08 0.10 0.98 -0.75 4.36 4.76 1iytA1 GLN 15 HB2 0.04 0.02 0.06 -0.04 2.15 2.23 1iytA1 GLN 15 HB3 0.01 0.06 0.18 -0.04 2.02 2.23 1iytA1 GLN 15 HG2 0.07 -0.09 -0.09 -0.04 2.40 2.25 1iytA1 GLN 15 HG3 0.05 0.00 0.06 -0.04 2.39 2.47 1iytA1 GLN 15 HE21 -0.07 0.00 -0.03 -0.04 6.97 6.83 1iytA1 GLN 15 HE22 -0.06 -0.01 -0.02 -0.04 7.69 7.56 1iytA1 LYS 16 H 0.03 0.76 0.26 -0.55 8.42 8.91 1iytA1 LYS 16 HA 0.25 -0.03 0.45 -0.75 4.32 4.23 1iytA1 LYS 16 HB2 0.03 -0.01 0.05 -0.04 1.87 1.90 1iytA1 LYS 16 HB3 -0.05 0.07 -0.16 -0.04 1.79 1.61 1iytA1 LYS 16 HG2 -0.07 -0.03 -0.08 -0.04 1.46 1.23 1iytA1 LYS 16 HG3 0.13 0.09 -0.21 -0.04 1.46 1.42 1iytA1 LYS 16 HD2 -0.07 0.02 -0.13 -0.04 1.69 1.46 1iytA1 LYS 16 HD3 0.14 -0.08 -0.02 -0.04 1.68 1.69 1iytA1 LYS 16 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1iytA1 LYS 16 HE3 -0.09 0.01 -0.04 -0.04 2.99 2.84 1iytA1 LEU 17 H 0.12 0.56 -0.55 -0.55 8.37 7.95 1iytA1 LEU 17 HA 0.12 0.00 0.37 -0.75 4.35 4.09 1iytA1 LEU 17 HB2 0.07 0.18 0.09 -0.04 1.64 1.94 1iytA1 LEU 17 HB3 0.05 -0.03 0.00 -0.04 1.64 1.62 1iytA1 LEU 17 HG 0.13 -0.07 -0.00 -0.04 1.64 1.66 1iytA1 LEU 17 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.81 1iytA1 LEU 17 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 1iytA1 VAL 18 H 0.10 0.29 -0.10 -0.55 8.24 7.98 1iytA1 VAL 18 HA 0.06 0.03 0.41 -0.75 4.13 3.87 1iytA1 VAL 18 HB 0.09 0.10 0.27 -0.04 2.12 2.54 1iytA1 VAL 18 HG13 0.06 -0.01 -0.06 -0.04 0.97 0.91 1iytA1 VAL 18 HG23 0.03 0.02 0.11 -0.04 0.95 1.07 1iytA1 PHE 19 H 0.24 0.74 0.00 -0.55 8.34 8.78 1iytA1 PHE 19 HA 0.03 0.01 0.34 -0.75 4.62 4.25 1iytA1 PHE 19 HB2 0.04 -0.00 0.01 -0.04 3.15 3.15 1iytA1 PHE 19 HB3 0.07 0.01 0.07 -0.04 3.06 3.17 1iytA1 PHE 19 HD2 0.09 0.01 -0.02 -0.04 7.28 7.31 1iytA1 PHE 19 HE2 0.07 0.01 -0.04 -0.04 7.38 7.38 1iytA1 PHE 19 HZ 0.03 0.01 -0.04 -0.04 7.32 7.28 1iytA1 PHE 20 H 0.31 0.73 -0.10 -0.55 8.34 8.73 1iytA1 PHE 20 HA -0.34 -0.01 0.41 -0.75 4.62 3.93 1iytA1 PHE 20 HB2 0.10 0.09 0.17 -0.04 3.15 3.46 1iytA1 PHE 20 HB3 0.02 0.06 0.12 -0.04 3.06 3.21 1iytA1 PHE 20 HD2 0.03 0.01 -0.06 -0.04 7.28 7.22 1iytA1 PHE 20 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.33 1iytA1 PHE 20 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 1iytA1 ALA 21 H 0.13 0.61 -0.11 -0.55 8.40 8.48 1iytA1 ALA 21 HA 0.01 -0.03 0.41 -0.75 4.34 3.98 1iytA1 ALA 21 HB3 0.04 0.03 0.14 -0.04 1.41 1.57 1iytA1 GLU 22 H -0.07 0.68 -0.20 -0.55 8.60 8.47 1iytA1 GLU 22 HA -0.07 -0.03 0.57 -0.75 4.29 4.00 1iytA1 GLU 22 HB2 -0.08 0.15 0.21 -0.04 2.09 2.33 1iytA1 GLU 22 HB3 -0.12 -0.02 -0.02 -0.04 1.99 1.80 1iytA1 GLU 22 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1iytA1 GLU 22 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.25 1iytA1 ASP 23 H -0.37 0.67 -0.03 -0.55 8.40 8.12 1iytA1 ASP 23 HA -0.26 0.00 0.29 -0.75 4.63 3.91 1iytA1 ASP 23 HB2 -0.77 0.04 0.13 -0.04 2.71 2.06 1iytA1 ASP 23 HB3 -0.66 0.08 0.18 -0.04 2.70 2.26 1iytA1 VAL 24 H -0.35 0.69 -0.13 -0.55 8.24 7.91 1iytA1 VAL 24 HA -0.20 0.01 0.43 -0.75 4.13 3.61 1iytA1 VAL 24 HB -0.15 0.09 0.11 -0.04 2.12 2.13 1iytA1 VAL 24 HG13 -0.06 -0.03 -0.12 -0.04 0.97 0.71 1iytA1 VAL 24 HG23 -0.40 0.01 -0.01 -0.04 0.95 0.50 1iytA1 GLY 25 H -0.12 0.61 -0.18 -0.55 8.43 8.20 1iytA1 GLY 25 HA2 -0.05 -0.05 0.32 -0.51 4.01 3.72 1iytA1 GLY 25 HA3 -0.06 0.10 0.41 -0.51 4.01 3.95 1iytA1 SER 26 H -0.09 0.81 -0.03 -0.55 8.46 8.60 1iytA1 SER 26 HA -0.04 0.02 0.54 -0.75 4.49 4.26 1iytA1 SER 26 HB2 -0.07 0.11 0.10 -0.04 3.95 4.05 1iytA1 SER 26 HB3 -0.04 -0.06 0.20 -0.04 3.93 3.98 1iytA1 ASN 27 H -0.07 0.46 -0.93 -0.55 8.53 7.45 1iytA1 ASN 27 HA -0.05 0.01 0.47 -0.75 4.76 4.44 1iytA1 ASN 27 HB2 -0.09 0.17 -0.15 -0.04 2.88 2.76 1iytA1 ASN 27 HB3 -0.11 0.08 0.16 -0.04 2.79 2.88 1iytA1 ASN 27 HD21 -0.10 0.07 0.02 -0.04 7.03 6.99 1iytA1 ASN 27 HD22 -0.06 -0.04 0.05 -0.04 7.74 7.65 1iytA1 LYS 28 H -0.04 0.35 0.18 -0.55 8.42 8.35 1iytA1 LYS 28 HA -0.04 0.04 0.46 -0.75 4.32 4.03 1iytA1 LYS 28 HB2 -0.03 0.04 0.21 -0.04 1.87 2.05 1iytA1 LYS 28 HB3 -0.02 -0.01 0.00 -0.04 1.79 1.72 1iytA1 LYS 28 HG2 -0.03 -0.07 0.05 -0.04 1.46 1.37 1iytA1 LYS 28 HG3 -0.03 0.19 0.17 -0.04 1.46 1.75 1iytA1 LYS 28 HD2 -0.02 0.03 0.06 -0.04 1.69 1.72 1iytA1 LYS 28 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1iytA1 LYS 28 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1iytA1 LYS 28 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1iytA1 GLY 29 H -0.03 0.12 -0.16 -0.55 8.43 7.82 1iytA1 GLY 29 HA2 -0.02 0.06 0.37 -0.51 4.01 3.91 1iytA1 GLY 29 HA3 -0.02 0.05 0.23 -0.51 4.01 3.76 1iytA1 ALA 30 H -0.03 0.35 -0.60 -0.55 8.40 7.57 1iytA1 ALA 30 HA -0.02 0.13 0.79 -0.75 4.34 4.48 1iytA1 ALA 30 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 1iytA1 ILE 31 H -0.04 0.67 0.26 -0.55 8.25 8.58 1iytA1 ILE 31 HA -0.02 0.03 0.39 -0.75 4.18 3.83 1iytA1 ILE 31 HB -0.05 0.13 0.09 -0.04 1.89 2.02 1iytA1 ILE 31 HG12 -0.09 -0.01 0.03 -0.04 1.49 1.37 1iytA1 ILE 31 HG13 -0.05 -0.04 0.04 -0.04 1.21 1.12 1iytA1 ILE 31 HG23 -0.02 -0.03 0.03 -0.04 0.93 0.87 1iytA1 ILE 31 HD13 -0.09 0.02 0.03 -0.04 0.88 0.79 1iytA1 ILE 32 H -0.02 0.58 -0.47 -0.55 8.25 7.78 1iytA1 ILE 32 HA -0.01 -0.05 0.38 -0.75 4.18 3.75 1iytA1 ILE 32 HB -0.02 0.20 -0.12 -0.04 1.89 1.91 1iytA1 ILE 32 HG12 -0.01 -0.09 0.03 -0.04 1.49 1.38 1iytA1 ILE 32 HG13 -0.01 0.04 -0.05 -0.04 1.21 1.15 1iytA1 ILE 32 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1iytA1 ILE 32 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.82 1iytA1 GLY 33 H -0.01 0.42 -0.33 -0.55 8.43 7.96 1iytA1 GLY 33 HA2 -0.00 0.03 0.41 -0.51 4.01 3.94 1iytA1 GLY 33 HA3 -0.00 0.07 0.31 -0.51 4.01 3.87 1iytA1 LEU 34 H -0.00 0.55 0.00 -0.55 8.37 8.38 1iytA1 LEU 34 HA 0.01 0.05 0.47 -0.75 4.35 4.12 1iytA1 LEU 34 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 1iytA1 LEU 34 HB3 0.01 0.03 0.18 -0.04 1.64 1.81 1iytA1 LEU 34 HG 0.00 0.04 -0.06 -0.04 1.64 1.59 1iytA1 LEU 34 HD13 0.01 -0.01 -0.27 -0.04 0.93 0.62 1iytA1 LEU 34 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.85 1iytA1 MET 35 H -0.00 0.36 -0.18 -0.55 8.47 8.09 1iytA1 MET 35 HA -0.00 0.04 0.31 -0.75 4.52 4.12 1iytA1 MET 35 HB2 -0.01 -0.02 0.00 -0.04 2.15 2.09 1iytA1 MET 35 HB3 -0.01 0.08 0.11 -0.04 2.03 2.18 1iytA1 MET 35 HG2 -0.01 -0.01 -0.02 -0.04 2.63 2.55 1iytA1 MET 35 HG3 -0.00 0.02 -0.01 -0.04 2.56 2.52 1iytA1 MET 35 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 1iytA1 VAL 36 H -0.00 0.75 -0.09 -0.55 8.24 8.35 1iytA1 VAL 36 HA -0.00 0.02 0.44 -0.75 4.13 3.84 1iytA1 VAL 36 HB -0.00 0.14 0.18 -0.04 2.12 2.39 1iytA1 VAL 36 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.87 1iytA1 VAL 36 HG23 -0.00 0.00 0.03 -0.04 0.95 0.94 1iytA1 GLY 37 H 0.00 0.50 -0.15 -0.55 8.43 8.24 1iytA1 GLY 37 HA2 0.00 -0.03 0.37 -0.51 4.01 3.84 1iytA1 GLY 37 HA3 0.00 0.02 0.36 -0.51 4.01 3.89 1iytA1 GLY 38 H 0.00 0.53 -0.38 -0.55 8.43 8.04 1iytA1 GLY 38 HA2 0.00 0.01 0.65 -0.51 4.01 4.17 1iytA1 GLY 38 HA3 0.00 -0.01 0.28 -0.51 4.01 3.77 1iytA1 VAL 39 H 0.00 0.30 -0.13 -0.55 8.24 7.85 1iytA1 VAL 39 HA 0.00 0.07 0.69 -0.75 4.13 4.14 1iytA1 VAL 39 HB -0.00 0.03 0.25 -0.04 2.12 2.36 1iytA1 VAL 39 HG13 -0.00 -0.03 -0.08 -0.04 0.97 0.82 1iytA1 VAL 39 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.90 1iytA1 VAL 40 H 0.00 0.44 0.02 -0.55 8.24 8.15 1iytA1 VAL 40 HA 0.00 0.01 0.41 -0.75 4.13 3.80 1iytA1 VAL 40 HB 0.00 -0.03 0.09 -0.04 2.12 2.14 1iytA1 VAL 40 HG13 0.00 0.00 0.04 -0.04 0.97 0.97 1iytA1 VAL 40 HG23 0.00 -0.03 -0.03 -0.04 0.95 0.85 1iytA1 ILE 41 H 0.00 0.13 -0.39 -0.55 8.25 7.44 1iytA1 ILE 41 HA 0.00 0.12 0.72 -0.75 4.18 4.27 1iytA1 ILE 41 HB 0.00 0.05 -0.01 -0.04 1.89 1.90 1iytA1 ILE 41 HG12 0.00 -0.05 -0.00 -0.04 1.49 1.40 1iytA1 ILE 41 HG13 0.00 -0.02 -0.19 -0.04 1.21 0.96 1iytA1 ILE 41 HG23 0.00 -0.02 0.07 -0.04 0.93 0.94 1iytA1 ILE 41 HD13 0.00 0.02 0.06 -0.04 0.88 0.92 1iytA1 ALA 42 H 0.00 0.02 0.03 -0.55 8.40 7.89 1iytA1 ALA 42 HA 0.00 -0.03 0.19 -0.75 4.34 3.75 1iytA1 ALA 42 HB3 0.00 0.07 -0.03 -0.04 1.41 1.41