============================================================================= 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 10.243 -5.030 1.427 -99.200 -91.000 HIS 6 0.900 13.105 0.935 6.667 -99.200 -91.000 TYR 10 0.840 26.250 6.202 9.368 -99.200 -91.000 HIS 13 0.900 30.725 10.879 6.894 -99.200 -91.000 HIS 14 0.900 27.441 2.237 4.278 -99.200 -91.000 PHE 19 1.000 25.584 6.120 -6.646 -99.200 -91.000 PHE 20 1.000 34.204 10.396 -5.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA17 ASP 1 HA 0.00 -0.09 0.20 -0.75 4.63 3.98 1amlA17 ASP 1 HB2 0.02 0.04 -0.10 -0.04 2.71 2.62 1amlA17 ASP 1 HB3 0.01 -0.02 0.03 -0.04 2.70 2.68 1amlA17 ALA 2 H 0.01 0.07 0.08 -0.55 8.40 8.02 1amlA17 ALA 2 HA 0.06 0.10 0.63 -0.75 4.34 4.38 1amlA17 ALA 2 HB3 0.10 -0.02 0.11 -0.04 1.41 1.56 1amlA17 GLU 3 H 0.08 0.16 0.20 -0.55 8.60 8.48 1amlA17 GLU 3 HA 0.08 0.09 0.39 -0.75 4.29 4.09 1amlA17 GLU 3 HB2 0.06 -0.08 0.14 -0.04 2.09 2.17 1amlA17 GLU 3 HB3 0.06 0.08 0.11 -0.04 1.99 2.20 1amlA17 GLU 3 HG2 0.05 0.03 0.00 -0.04 2.34 2.39 1amlA17 GLU 3 HG3 0.04 -0.02 0.07 -0.04 2.34 2.39 1amlA17 PHE 4 H 0.21 -0.19 -0.62 -0.55 8.34 7.19 1amlA17 PHE 4 HA 0.01 -0.08 0.23 -0.75 4.62 4.03 1amlA17 PHE 4 HB2 0.01 0.08 -0.19 -0.04 3.15 3.01 1amlA17 PHE 4 HB3 0.01 0.21 -0.04 -0.04 3.06 3.20 1amlA17 PHE 4 HD2 -0.02 0.04 0.01 -0.04 7.28 7.26 1amlA17 PHE 4 HE2 -0.03 -0.00 0.01 -0.04 7.38 7.31 1amlA17 PHE 4 HZ -0.02 -0.00 0.01 -0.04 7.32 7.26 1amlA17 ARG 5 H -0.51 -0.03 0.09 -0.55 8.46 7.45 1amlA17 ARG 5 HA -0.06 0.19 0.74 -0.75 4.34 4.45 1amlA17 ARG 5 HB2 -0.20 -0.00 0.15 -0.04 1.90 1.80 1amlA17 ARG 5 HB3 -0.08 -0.10 0.20 -0.04 1.80 1.78 1amlA17 ARG 5 HG2 -0.77 -0.07 -0.04 -0.04 1.67 0.74 1amlA17 ARG 5 HG3 -0.31 -0.01 0.01 -0.04 1.67 1.32 1amlA17 ARG 5 HD2 -0.11 -0.01 -0.02 -0.04 3.22 3.03 1amlA17 ARG 5 HD3 -0.16 0.17 -0.30 -0.04 3.22 2.89 1amlA17 HIS 6 H 0.11 -0.02 0.10 -0.55 8.41 8.06 1amlA17 HIS 6 HA 0.01 -0.10 0.40 -0.75 4.63 4.19 1amlA17 HIS 6 HB2 0.11 -0.06 -0.50 -0.04 3.26 2.77 1amlA17 HIS 6 HB3 0.06 0.22 0.05 -0.04 3.20 3.48 1amlA17 HIS 6 HD2 0.02 -0.04 0.08 -0.04 6.97 6.99 1amlA17 HIS 6 HE1 0.03 -0.00 0.01 -0.04 7.75 7.74 1amlA17 ASP 7 H -0.19 -0.01 0.13 -0.55 8.40 7.78 1amlA17 ASP 7 HA -0.00 0.08 0.38 -0.75 4.63 4.34 1amlA17 ASP 7 HB2 -0.05 -0.10 0.04 -0.04 2.71 2.55 1amlA17 ASP 7 HB3 -0.09 -0.03 0.10 -0.04 2.70 2.64 1amlA17 SER 8 H -0.00 0.04 -0.03 -0.55 8.46 7.92 1amlA17 SER 8 HA 0.01 0.11 0.59 -0.75 4.49 4.44 1amlA17 SER 8 HB2 0.04 -0.03 0.06 -0.04 3.95 3.98 1amlA17 SER 8 HB3 0.04 -0.03 0.08 -0.04 3.93 3.98 1amlA17 GLY 9 H -0.07 0.18 -0.13 -0.55 8.43 7.86 1amlA17 GLY 9 HA2 -0.22 0.10 0.35 -0.51 4.01 3.73 1amlA17 GLY 9 HA3 -0.61 0.05 0.49 -0.51 4.01 3.43 1amlA17 TYR 10 H -0.24 0.07 -0.14 -0.55 8.29 7.43 1amlA17 TYR 10 HA -0.10 0.13 0.43 -0.75 4.56 4.27 1amlA17 TYR 10 HB2 -0.07 0.26 0.06 -0.04 3.06 3.27 1amlA17 TYR 10 HB3 -0.07 -0.09 -0.10 -0.04 2.98 2.68 1amlA17 TYR 10 HD2 0.09 0.10 -0.14 -0.04 7.15 7.16 1amlA17 TYR 10 HE2 0.09 0.02 -0.05 -0.04 6.85 6.87 1amlA17 GLU 11 H -0.28 0.24 0.04 -0.55 8.60 8.05 1amlA17 GLU 11 HA -0.26 0.19 0.53 -0.75 4.29 4.00 1amlA17 GLU 11 HB2 -1.57 0.02 -0.11 -0.04 2.09 0.38 1amlA17 GLU 11 HB3 -0.40 -0.12 0.18 -0.04 1.99 1.61 1amlA17 GLU 11 HG2 -0.27 0.04 0.24 -0.04 2.34 2.30 1amlA17 GLU 11 HG3 -0.49 0.09 -0.34 -0.04 2.34 1.56 1amlA17 VAL 12 H -0.15 0.29 0.16 -0.55 8.24 7.99 1amlA17 VAL 12 HA 0.01 0.00 0.42 -0.75 4.13 3.81 1amlA17 VAL 12 HB 0.00 0.06 0.05 -0.04 2.12 2.19 1amlA17 VAL 12 HG13 0.02 0.02 0.06 -0.04 0.97 1.04 1amlA17 VAL 12 HG23 -0.05 0.03 0.12 -0.04 0.95 1.01 1amlA17 HIS 13 H 0.03 0.01 -0.83 -0.55 8.41 7.07 1amlA17 HIS 13 HA 0.08 0.15 0.60 -0.75 4.63 4.70 1amlA17 HIS 13 HB2 0.22 -0.05 0.04 -0.04 3.26 3.43 1amlA17 HIS 13 HB3 0.40 0.05 0.18 -0.04 3.20 3.79 1amlA17 HIS 13 HD2 0.03 -0.02 -0.11 -0.04 6.97 6.82 1amlA17 HIS 13 HE1 0.03 0.02 -0.00 -0.04 7.75 7.75 1amlA17 HIS 14 H 0.16 0.06 -0.62 -0.55 8.41 7.48 1amlA17 HIS 14 HA 0.11 0.18 0.65 -0.75 4.63 4.82 1amlA17 HIS 14 HB2 0.42 0.07 -0.15 -0.04 3.26 3.56 1amlA17 HIS 14 HB3 0.12 -0.05 0.06 -0.04 3.20 3.28 1amlA17 HIS 14 HD2 0.08 -0.02 -0.36 -0.04 6.97 6.62 1amlA17 HIS 14 HE1 0.06 0.08 -0.01 -0.04 7.75 7.84 1amlA17 GLN 15 H 0.19 0.24 0.07 -0.55 8.47 8.43 1amlA17 GLN 15 HA 0.18 0.18 0.61 -0.75 4.36 4.58 1amlA17 GLN 15 HB2 0.10 -0.02 0.05 -0.04 2.15 2.24 1amlA17 GLN 15 HB3 0.18 0.10 0.03 -0.04 2.02 2.28 1amlA17 GLN 15 HG2 0.14 0.11 -0.07 -0.04 2.40 2.54 1amlA17 GLN 15 HG3 0.25 -0.11 -0.09 -0.04 2.39 2.40 1amlA17 GLN 15 HE21 -0.01 -0.00 -0.08 -0.04 6.97 6.84 1amlA17 GLN 15 HE22 0.04 0.08 -0.06 -0.04 7.69 7.72 1amlA17 LYS 16 H 0.08 0.15 0.10 -0.55 8.42 8.19 1amlA17 LYS 16 HA 0.08 0.09 0.36 -0.75 4.32 4.10 1amlA17 LYS 16 HB2 0.01 0.12 0.11 -0.04 1.87 2.07 1amlA17 LYS 16 HB3 0.00 0.04 0.07 -0.04 1.79 1.86 1amlA17 LYS 16 HG2 0.02 -0.19 0.17 -0.04 1.46 1.43 1amlA17 LYS 16 HG3 0.01 0.02 0.14 -0.04 1.46 1.60 1amlA17 LYS 16 HD2 -0.05 0.03 0.02 -0.04 1.69 1.65 1amlA17 LYS 16 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.61 1amlA17 LYS 16 HE2 -0.03 0.00 0.02 -0.04 2.99 2.94 1amlA17 LYS 16 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 1amlA17 LEU 17 H 0.03 -0.04 -0.71 -0.55 8.37 7.09 1amlA17 LEU 17 HA -0.01 0.10 0.40 -0.75 4.35 4.09 1amlA17 LEU 17 HB2 -0.08 0.09 -0.02 -0.04 1.64 1.59 1amlA17 LEU 17 HB3 -0.07 0.02 -0.03 -0.04 1.64 1.52 1amlA17 LEU 17 HG -0.03 -0.18 -0.39 -0.04 1.64 1.00 1amlA17 LEU 17 HD13 -0.17 0.03 -0.14 -0.04 0.93 0.61 1amlA17 LEU 17 HD23 -0.15 0.01 -0.13 -0.04 0.89 0.57 1amlA17 VAL 18 H -0.02 0.36 -0.13 -0.55 8.24 7.91 1amlA17 VAL 18 HA -0.01 0.02 0.35 -0.75 4.13 3.74 1amlA17 VAL 18 HB 0.04 0.05 0.33 -0.04 2.12 2.49 1amlA17 VAL 18 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 1amlA17 VAL 18 HG23 -0.16 0.06 0.11 -0.04 0.95 0.92 1amlA17 PHE 19 H 0.20 0.36 0.01 -0.55 8.34 8.36 1amlA17 PHE 19 HA 0.02 -0.01 0.29 -0.75 4.62 4.18 1amlA17 PHE 19 HB2 0.05 0.19 0.08 -0.04 3.15 3.43 1amlA17 PHE 19 HB3 0.08 0.05 -0.08 -0.04 3.06 3.07 1amlA17 PHE 19 HD2 0.03 0.00 -0.02 -0.04 7.28 7.25 1amlA17 PHE 19 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 1amlA17 PHE 19 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 1amlA17 PHE 20 H 0.32 0.21 -0.98 -0.55 8.34 7.34 1amlA17 PHE 20 HA 0.09 -0.02 0.41 -0.75 4.62 4.34 1amlA17 PHE 20 HB2 0.04 0.20 0.22 -0.04 3.15 3.57 1amlA17 PHE 20 HB3 0.01 -0.02 0.21 -0.04 3.06 3.22 1amlA17 PHE 20 HD2 0.02 -0.01 -0.03 -0.04 7.28 7.21 1amlA17 PHE 20 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.30 1amlA17 PHE 20 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 1amlA17 ALA 21 H 0.18 0.58 0.25 -0.55 8.40 8.87 1amlA17 ALA 21 HA 0.03 -0.15 0.37 -0.75 4.34 3.83 1amlA17 ALA 21 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 1amlA17 GLU 22 H -0.02 0.48 -0.46 -0.55 8.60 8.05 1amlA17 GLU 22 HA -0.08 -0.01 0.35 -0.75 4.29 3.80 1amlA17 GLU 22 HB2 -0.19 0.20 0.06 -0.04 2.09 2.11 1amlA17 GLU 22 HB3 -0.18 -0.03 -0.00 -0.04 1.99 1.73 1amlA17 GLU 22 HG2 -0.12 -0.00 -0.06 -0.04 2.34 2.13 1amlA17 GLU 22 HG3 -0.09 -0.00 -0.31 -0.04 2.34 1.89 1amlA17 ASP 23 H -0.08 0.52 -0.09 -0.55 8.40 8.20 1amlA17 ASP 23 HA -0.08 0.10 0.75 -0.75 4.63 4.65 1amlA17 ASP 23 HB2 -0.01 0.11 0.17 -0.04 2.71 2.94 1amlA17 ASP 23 HB3 -0.15 -0.09 0.15 -0.04 2.70 2.57 1amlA17 VAL 24 H -0.13 0.35 -0.61 -0.55 8.24 7.30 1amlA17 VAL 24 HA -0.28 0.01 0.61 -0.75 4.13 3.72 1amlA17 VAL 24 HB -0.07 0.27 0.19 -0.04 2.12 2.47 1amlA17 VAL 24 HG13 -0.02 -0.08 -0.03 -0.04 0.97 0.80 1amlA17 VAL 24 HG23 -0.23 -0.03 -0.42 -0.04 0.95 0.23 1amlA17 GLY 25 H -0.08 0.05 0.13 -0.55 8.43 7.99 1amlA17 GLY 25 HA2 -0.05 0.12 0.41 -0.51 4.01 3.98 1amlA17 GLY 25 HA3 -0.03 -0.04 0.34 -0.51 4.01 3.77 1amlA17 SER 26 H -0.02 -0.03 -0.10 -0.55 8.46 7.76 1amlA17 SER 26 HA -0.02 0.15 0.34 -0.75 4.49 4.21 1amlA17 SER 26 HB2 -0.01 -0.12 -0.18 -0.04 3.95 3.60 1amlA17 SER 26 HB3 -0.01 0.06 0.18 -0.04 3.93 4.11 1amlA17 ASN 27 H -0.01 0.15 -0.01 -0.55 8.53 8.12 1amlA17 ASN 27 HA 0.02 0.02 0.35 -0.75 4.76 4.39 1amlA17 ASN 27 HB2 0.06 -0.01 0.09 -0.04 2.88 2.98 1amlA17 ASN 27 HB3 0.02 0.01 0.14 -0.04 2.79 2.92 1amlA17 ASN 27 HD21 0.03 0.01 0.01 -0.04 7.03 7.05 1amlA17 ASN 27 HD22 0.02 -0.04 -0.09 -0.04 7.74 7.59 1amlA17 LYS 28 H -0.00 0.05 -0.19 -0.55 8.42 7.73 1amlA17 LYS 28 HA 0.00 -0.13 0.26 -0.75 4.32 3.70 1amlA17 LYS 28 HB2 -0.01 0.02 0.01 -0.04 1.87 1.86 1amlA17 LYS 28 HB3 -0.01 0.08 -0.12 -0.04 1.79 1.70 1amlA17 LYS 28 HG2 -0.01 0.09 -0.02 -0.04 1.46 1.48 1amlA17 LYS 28 HG3 -0.00 -0.10 -0.05 -0.04 1.46 1.27 1amlA17 LYS 28 HD2 -0.00 -0.14 -0.04 -0.04 1.69 1.47 1amlA17 LYS 28 HD3 -0.01 0.07 -0.04 -0.04 1.68 1.66 1amlA17 LYS 28 HE2 -0.01 0.05 -0.09 -0.04 2.99 2.91 1amlA17 LYS 28 HE3 -0.01 -0.06 -0.09 -0.04 2.99 2.79 1amlA17 GLY 29 H -0.00 -0.17 0.06 -0.55 8.43 7.78 1amlA17 GLY 29 HA2 -0.00 0.31 0.86 -0.51 4.01 4.66 1amlA17 GLY 29 HA3 0.00 -0.06 0.40 -0.51 4.01 3.84 1amlA17 ALA 30 H 0.00 0.01 0.13 -0.55 8.40 8.00 1amlA17 ALA 30 HA -0.00 0.33 0.84 -0.75 4.34 4.76 1amlA17 ALA 30 HB3 -0.00 0.05 0.08 -0.04 1.41 1.50 1amlA17 ILE 31 H 0.00 0.21 0.18 -0.55 8.25 8.09 1amlA17 ILE 31 HA 0.00 0.12 0.38 -0.75 4.18 3.93 1amlA17 ILE 31 HB 0.00 0.01 0.04 -0.04 1.89 1.90 1amlA17 ILE 31 HG12 0.00 0.08 0.08 -0.04 1.49 1.61 1amlA17 ILE 31 HG13 0.00 -0.02 0.16 -0.04 1.21 1.30 1amlA17 ILE 31 HG23 0.00 0.02 0.07 -0.04 0.93 0.98 1amlA17 ILE 31 HD13 0.00 -0.02 0.11 -0.04 0.88 0.93 1amlA17 ILE 32 H 0.00 -0.10 -0.42 -0.55 8.25 7.18 1amlA17 ILE 32 HA -0.00 0.16 0.55 -0.75 4.18 4.14 1amlA17 ILE 32 HB -0.00 0.09 -0.02 -0.04 1.89 1.92 1amlA17 ILE 32 HG12 0.00 -0.32 0.10 -0.04 1.49 1.24 1amlA17 ILE 32 HG13 -0.00 0.17 -0.21 -0.04 1.21 1.13 1amlA17 ILE 32 HG23 0.00 0.00 0.00 -0.04 0.93 0.90 1amlA17 ILE 32 HD13 0.00 0.09 -0.09 -0.04 0.88 0.84 1amlA17 GLY 33 H -0.00 -0.13 -0.20 -0.55 8.43 7.55 1amlA17 GLY 33 HA2 -0.00 0.05 0.24 -0.51 4.01 3.78 1amlA17 GLY 33 HA3 -0.00 0.09 0.16 -0.51 4.01 3.75 1amlA17 LEU 34 H 0.00 0.14 -1.01 -0.55 8.37 6.95 1amlA17 LEU 34 HA 0.00 0.21 0.40 -0.75 4.35 4.20 1amlA17 LEU 34 HB2 0.00 0.05 0.12 -0.04 1.64 1.77 1amlA17 LEU 34 HB3 0.00 -0.03 -0.05 -0.04 1.64 1.52 1amlA17 LEU 34 HG 0.00 0.18 -0.14 -0.04 1.64 1.64 1amlA17 LEU 34 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 1amlA17 LEU 34 HD23 0.00 0.02 -0.11 -0.04 0.89 0.75 1amlA17 MET 35 H 0.00 0.33 0.07 -0.55 8.47 8.32 1amlA17 MET 35 HA 0.00 -0.03 0.34 -0.75 4.52 4.07 1amlA17 MET 35 HB2 0.00 -0.03 0.11 -0.04 2.15 2.18 1amlA17 MET 35 HB3 0.00 0.02 0.19 -0.04 2.03 2.20 1amlA17 MET 35 HG2 -0.00 0.10 0.23 -0.04 2.63 2.92 1amlA17 MET 35 HG3 0.00 0.07 -0.29 -0.04 2.56 2.30 1amlA17 MET 35 HE3 -0.01 0.00 -0.07 -0.04 2.10 1.98 1amlA17 VAL 36 H 0.00 0.31 -1.06 -0.55 8.24 6.94 1amlA17 VAL 36 HA 0.01 0.03 0.52 -0.75 4.13 3.93 1amlA17 VAL 36 HB -0.00 0.12 -0.05 -0.04 2.12 2.15 1amlA17 VAL 36 HG13 -0.01 -0.02 0.10 -0.04 0.97 1.00 1amlA17 VAL 36 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.81 1amlA17 GLY 37 H 0.01 0.22 -0.79 -0.55 8.43 7.32 1amlA17 GLY 37 HA2 0.01 -0.15 0.28 -0.51 4.01 3.65 1amlA17 GLY 37 HA3 0.01 0.18 0.83 -0.51 4.01 4.52 1amlA17 GLY 38 H 0.01 0.05 0.09 -0.55 8.43 8.04 1amlA17 GLY 38 HA2 0.00 0.19 0.65 -0.51 4.01 4.34 1amlA17 GLY 38 HA3 0.00 -0.03 0.30 -0.51 4.01 3.78 1amlA17 VAL 39 H 0.01 0.06 -0.01 -0.55 8.24 7.75 1amlA17 VAL 39 HA 0.00 0.26 0.81 -0.75 4.13 4.45 1amlA17 VAL 39 HB 0.00 0.04 0.17 -0.04 2.12 2.29 1amlA17 VAL 39 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.69 1amlA17 VAL 39 HG23 0.01 -0.01 0.02 -0.04 0.95 0.92 1amlA17 VAL 40 H 0.01 0.18 -0.40 -0.55 8.24 7.47 1amlA17 VAL 40 HA 0.01 0.26 0.71 -0.75 4.13 4.35 1amlA17 VAL 40 HB 0.01 0.03 0.01 -0.04 2.12 2.14 1amlA17 VAL 40 HG13 0.02 0.02 0.02 -0.04 0.97 0.98 1amlA17 VAL 40 HG23 0.02 0.00 -0.17 -0.04 0.95 0.76