============================================================================= 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 16.220 -1.332 -5.996 -99.200 -91.000 HIS 6 0.900 18.281 4.493 -0.289 -99.200 -91.000 TYR 10 0.840 25.942 4.569 9.909 -99.200 -91.000 HIS 13 0.900 30.784 7.974 7.123 -99.200 -91.000 HIS 14 0.900 28.208 -0.589 5.650 -99.200 -91.000 PHE 19 1.000 25.599 6.505 -4.894 -99.200 -91.000 PHE 20 1.000 34.979 5.432 -3.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA1 ASP 1 HA -0.00 -0.13 0.22 -0.75 4.63 3.97 1amlA1 ASP 1 HB2 -0.02 -0.03 0.06 -0.04 2.71 2.68 1amlA1 ASP 1 HB3 -0.04 0.05 -0.01 -0.04 2.70 2.66 1amlA1 ALA 2 H 0.01 0.02 0.09 -0.55 8.40 7.97 1amlA1 ALA 2 HA 0.00 0.13 0.49 -0.75 4.34 4.20 1amlA1 ALA 2 HB3 0.17 -0.04 0.11 -0.04 1.41 1.61 1amlA1 GLU 3 H -0.10 0.07 0.13 -0.55 8.60 8.15 1amlA1 GLU 3 HA -0.42 0.17 0.58 -0.75 4.29 3.86 1amlA1 GLU 3 HB2 -0.09 0.08 -0.28 -0.04 2.09 1.75 1amlA1 GLU 3 HB3 -0.08 -0.03 0.03 -0.04 1.99 1.86 1amlA1 GLU 3 HG2 -0.06 -0.05 0.01 -0.04 2.34 2.20 1amlA1 GLU 3 HG3 -0.13 0.12 0.10 -0.04 2.34 2.40 1amlA1 PHE 4 H -0.46 0.03 0.07 -0.55 8.34 7.42 1amlA1 PHE 4 HA 0.00 0.05 0.38 -0.75 4.62 4.30 1amlA1 PHE 4 HB2 -0.01 0.03 -0.02 -0.04 3.15 3.11 1amlA1 PHE 4 HB3 -0.01 0.01 0.13 -0.04 3.06 3.15 1amlA1 PHE 4 HD2 -0.01 0.02 -0.03 -0.04 7.28 7.21 1amlA1 PHE 4 HE2 -0.04 0.01 -0.06 -0.04 7.38 7.25 1amlA1 PHE 4 HZ -0.07 0.04 -0.07 -0.04 7.32 7.19 1amlA1 ARG 5 H -0.65 -0.02 -0.45 -0.55 8.46 6.78 1amlA1 ARG 5 HA 0.05 0.26 0.82 -0.75 4.34 4.71 1amlA1 ARG 5 HB2 0.24 0.01 0.02 -0.04 1.90 2.14 1amlA1 ARG 5 HB3 0.11 -0.12 0.17 -0.04 1.80 1.92 1amlA1 ARG 5 HG2 0.14 0.05 -0.07 -0.04 1.67 1.75 1amlA1 ARG 5 HG3 0.35 -0.06 -0.85 -0.04 1.67 1.07 1amlA1 ARG 5 HD2 0.18 0.01 -0.10 -0.04 3.22 3.27 1amlA1 ARG 5 HD3 0.35 -0.02 -0.07 -0.04 3.22 3.44 1amlA1 HIS 6 H 0.08 0.10 0.08 -0.55 8.41 8.13 1amlA1 HIS 6 HA -0.05 -0.06 0.27 -0.75 4.63 4.04 1amlA1 HIS 6 HB2 -0.18 -0.12 -0.41 -0.04 3.26 2.51 1amlA1 HIS 6 HB3 -0.15 0.21 0.21 -0.04 3.20 3.43 1amlA1 HIS 6 HD2 -0.06 -0.08 0.01 -0.04 6.97 6.79 1amlA1 HIS 6 HE1 -0.03 0.02 0.01 -0.04 7.75 7.72 1amlA1 ASP 7 H -0.01 0.00 -0.39 -0.55 8.40 7.45 1amlA1 ASP 7 HA -0.08 0.21 0.88 -0.75 4.63 4.89 1amlA1 ASP 7 HB2 -0.02 -0.05 0.07 -0.04 2.71 2.67 1amlA1 ASP 7 HB3 -0.03 0.01 -0.01 -0.04 2.70 2.63 1amlA1 SER 8 H -0.07 0.28 -0.05 -0.55 8.46 8.07 1amlA1 SER 8 HA -0.02 0.18 0.53 -0.75 4.49 4.42 1amlA1 SER 8 HB2 -0.04 0.00 -0.43 -0.04 3.95 3.45 1amlA1 SER 8 HB3 -0.02 -0.13 -0.06 -0.04 3.93 3.68 1amlA1 GLY 9 H 0.02 -0.05 0.07 -0.55 8.43 7.92 1amlA1 GLY 9 HA2 0.01 0.30 0.95 -0.51 4.01 4.76 1amlA1 GLY 9 HA3 0.04 0.00 0.31 -0.51 4.01 3.85 1amlA1 TYR 10 H 0.15 -0.00 0.13 -0.55 8.29 8.02 1amlA1 TYR 10 HA 0.01 0.19 0.44 -0.75 4.56 4.45 1amlA1 TYR 10 HB2 0.03 0.13 0.21 -0.04 3.06 3.38 1amlA1 TYR 10 HB3 0.05 -0.17 0.29 -0.04 2.98 3.10 1amlA1 TYR 10 HD2 0.10 0.07 0.13 -0.04 7.15 7.41 1amlA1 TYR 10 HE2 0.09 0.06 0.06 -0.04 6.85 7.01 1amlA1 GLU 11 H 0.08 0.02 0.13 -0.55 8.60 8.29 1amlA1 GLU 11 HA -0.05 -0.10 0.28 -0.75 4.29 3.67 1amlA1 GLU 11 HB2 -0.13 0.38 0.23 -0.04 2.09 2.53 1amlA1 GLU 11 HB3 -0.14 -0.00 0.08 -0.04 1.99 1.88 1amlA1 GLU 11 HG2 -0.12 -0.02 -0.29 -0.04 2.34 1.87 1amlA1 GLU 11 HG3 -0.02 -0.39 -1.04 -0.04 2.34 0.85 1amlA1 VAL 12 H -1.17 -0.06 -0.32 -0.55 8.24 6.14 1amlA1 VAL 12 HA -0.18 0.29 0.71 -0.75 4.13 4.20 1amlA1 VAL 12 HB -0.97 -0.11 0.03 -0.04 2.12 1.02 1amlA1 VAL 12 HG13 -0.13 0.01 -0.03 -0.04 0.97 0.79 1amlA1 VAL 12 HG23 -0.16 0.07 -0.05 -0.04 0.95 0.77 1amlA1 HIS 13 H -0.51 -0.23 0.01 -0.55 8.41 7.13 1amlA1 HIS 13 HA -0.01 0.30 0.78 -0.75 4.63 4.95 1amlA1 HIS 13 HB2 0.31 -0.01 -0.10 -0.04 3.26 3.42 1amlA1 HIS 13 HB3 0.26 -0.00 -0.03 -0.04 3.20 3.38 1amlA1 HIS 13 HD2 0.05 -0.02 -0.03 -0.04 6.97 6.92 1amlA1 HIS 13 HE1 0.00 0.05 0.03 -0.04 7.75 7.78 1amlA1 HIS 14 H 0.48 0.04 0.16 -0.55 8.41 8.55 1amlA1 HIS 14 HA 0.13 0.11 0.37 -0.75 4.63 4.49 1amlA1 HIS 14 HB2 0.38 -0.10 0.22 -0.04 3.26 3.72 1amlA1 HIS 14 HB3 0.14 0.07 -0.02 -0.04 3.20 3.34 1amlA1 HIS 14 HD2 0.09 0.01 0.07 -0.04 6.97 7.09 1amlA1 HIS 14 HE1 0.05 0.05 0.03 -0.04 7.75 7.84 1amlA1 GLN 15 H 0.12 -0.06 -0.67 -0.55 8.47 7.32 1amlA1 GLN 15 HA 0.15 0.04 0.42 -0.75 4.36 4.22 1amlA1 GLN 15 HB2 0.11 0.08 -0.08 -0.04 2.15 2.22 1amlA1 GLN 15 HB3 0.15 0.07 -0.01 -0.04 2.02 2.19 1amlA1 GLN 15 HG2 0.00 -0.25 -0.17 -0.04 2.40 1.95 1amlA1 GLN 15 HG3 0.02 0.23 0.04 -0.04 2.39 2.64 1amlA1 GLN 15 HE21 0.05 -0.00 -0.07 -0.04 6.97 6.90 1amlA1 GLN 15 HE22 0.08 0.12 -0.02 -0.04 7.69 7.83 1amlA1 LYS 16 H 0.07 0.15 -0.20 -0.55 8.42 7.88 1amlA1 LYS 16 HA 0.14 0.06 0.25 -0.75 4.32 4.01 1amlA1 LYS 16 HB2 -0.18 0.04 0.02 -0.04 1.87 1.71 1amlA1 LYS 16 HB3 -0.07 0.03 0.05 -0.04 1.79 1.75 1amlA1 LYS 16 HG2 0.02 -0.07 0.01 -0.04 1.46 1.38 1amlA1 LYS 16 HG3 -0.02 0.05 0.04 -0.04 1.46 1.49 1amlA1 LYS 16 HD2 0.02 0.04 -0.00 -0.04 1.69 1.71 1amlA1 LYS 16 HD3 0.12 -0.10 -0.11 -0.04 1.68 1.54 1amlA1 LYS 16 HE2 0.06 0.07 -0.01 -0.04 2.99 3.07 1amlA1 LYS 16 HE3 0.04 0.03 -0.01 -0.04 2.99 3.01 1amlA1 LEU 17 H 0.05 0.16 -0.97 -0.55 8.37 7.06 1amlA1 LEU 17 HA -0.01 0.06 0.49 -0.75 4.35 4.14 1amlA1 LEU 17 HB2 0.07 0.06 0.17 -0.04 1.64 1.89 1amlA1 LEU 17 HB3 -0.03 -0.13 0.07 -0.04 1.64 1.51 1amlA1 LEU 17 HG -0.04 0.01 0.09 -0.04 1.64 1.65 1amlA1 LEU 17 HD13 -0.30 -0.04 -0.01 -0.04 0.93 0.54 1amlA1 LEU 17 HD23 -0.19 0.02 -0.18 -0.04 0.89 0.50 1amlA1 VAL 18 H 0.17 0.47 0.15 -0.55 8.24 8.49 1amlA1 VAL 18 HA 0.14 0.00 0.38 -0.75 4.13 3.90 1amlA1 VAL 18 HB 0.14 0.05 0.32 -0.04 2.12 2.59 1amlA1 VAL 18 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.86 1amlA1 VAL 18 HG23 0.14 -0.02 0.06 -0.04 0.95 1.09 1amlA1 PHE 19 H 0.21 0.28 0.03 -0.55 8.34 8.31 1amlA1 PHE 19 HA 0.06 -0.02 0.27 -0.75 4.62 4.18 1amlA1 PHE 19 HB2 0.08 0.06 -0.06 -0.04 3.15 3.19 1amlA1 PHE 19 HB3 0.11 0.08 -0.13 -0.04 3.06 3.07 1amlA1 PHE 19 HD2 0.05 -0.03 0.00 -0.04 7.28 7.26 1amlA1 PHE 19 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 1amlA1 PHE 19 HZ 0.01 0.02 -0.02 -0.04 7.32 7.28 1amlA1 PHE 20 H 0.37 0.18 -1.03 -0.55 8.34 7.30 1amlA1 PHE 20 HA 0.06 0.00 0.39 -0.75 4.62 4.31 1amlA1 PHE 20 HB2 0.04 0.29 0.26 -0.04 3.15 3.69 1amlA1 PHE 20 HB3 0.04 -0.10 0.22 -0.04 3.06 3.18 1amlA1 PHE 20 HD2 -0.01 -0.04 0.01 -0.04 7.28 7.21 1amlA1 PHE 20 HE2 -0.02 0.04 0.05 -0.04 7.38 7.41 1amlA1 PHE 20 HZ -0.01 -0.02 0.02 -0.04 7.32 7.27 1amlA1 ALA 21 H 0.25 0.55 0.25 -0.55 8.40 8.91 1amlA1 ALA 21 HA 0.09 -0.10 0.33 -0.75 4.34 3.91 1amlA1 ALA 21 HB3 0.10 -0.00 0.08 -0.04 1.41 1.55 1amlA1 GLU 22 H 0.12 0.48 -0.47 -0.55 8.60 8.18 1amlA1 GLU 22 HA 0.03 -0.02 0.33 -0.75 4.29 3.88 1amlA1 GLU 22 HB2 0.17 0.21 0.05 -0.04 2.09 2.48 1amlA1 GLU 22 HB3 0.04 -0.02 -0.03 -0.04 1.99 1.94 1amlA1 GLU 22 HG2 0.01 -0.01 -0.08 -0.04 2.34 2.22 1amlA1 GLU 22 HG3 0.06 -0.01 -0.35 -0.04 2.34 2.00 1amlA1 ASP 23 H 0.06 0.58 -0.09 -0.55 8.40 8.41 1amlA1 ASP 23 HA -0.02 0.08 0.67 -0.75 4.63 4.60 1amlA1 ASP 23 HB2 0.02 0.08 0.15 -0.04 2.71 2.93 1amlA1 ASP 23 HB3 -0.16 -0.03 0.13 -0.04 2.70 2.60 1amlA1 VAL 24 H -0.06 0.29 -0.76 -0.55 8.24 7.17 1amlA1 VAL 24 HA -0.20 0.08 0.68 -0.75 4.13 3.94 1amlA1 VAL 24 HB -0.02 0.18 0.26 -0.04 2.12 2.50 1amlA1 VAL 24 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 1amlA1 VAL 24 HG23 -0.21 -0.03 -0.41 -0.04 0.95 0.26 1amlA1 GLY 25 H -0.01 0.29 0.07 -0.55 8.43 8.22 1amlA1 GLY 25 HA2 -0.01 0.04 0.35 -0.51 4.01 3.87 1amlA1 GLY 25 HA3 -0.02 0.22 0.84 -0.51 4.01 4.55 1amlA1 SER 26 H -0.00 0.07 -0.26 -0.55 8.46 7.73 1amlA1 SER 26 HA 0.02 0.01 0.28 -0.75 4.49 4.05 1amlA1 SER 26 HB2 0.00 -0.04 -0.44 -0.04 3.95 3.44 1amlA1 SER 26 HB3 0.01 -0.04 0.22 -0.04 3.93 4.08 1amlA1 ASN 27 H 0.03 0.02 -0.01 -0.55 8.53 8.02 1amlA1 ASN 27 HA 0.02 0.26 0.86 -0.75 4.76 5.15 1amlA1 ASN 27 HB2 0.03 0.08 0.12 -0.04 2.88 3.07 1amlA1 ASN 27 HB3 0.04 -0.05 0.20 -0.04 2.79 2.93 1amlA1 ASN 27 HD21 0.01 0.06 0.00 -0.04 7.03 7.06 1amlA1 ASN 27 HD22 0.00 0.01 -0.13 -0.04 7.74 7.58 1amlA1 LYS 28 H 0.07 0.16 0.15 -0.55 8.42 8.24 1amlA1 LYS 28 HA 0.06 0.14 0.79 -0.75 4.32 4.56 1amlA1 LYS 28 HB2 0.06 0.03 0.08 -0.04 1.87 2.00 1amlA1 LYS 28 HB3 0.04 -0.01 -0.04 -0.04 1.79 1.74 1amlA1 LYS 28 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 1amlA1 LYS 28 HG3 0.03 0.03 -0.10 -0.04 1.46 1.38 1amlA1 LYS 28 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 1amlA1 LYS 28 HD3 0.02 0.11 0.02 -0.04 1.68 1.79 1amlA1 LYS 28 HE2 0.02 0.05 -0.02 -0.04 2.99 3.00 1amlA1 LYS 28 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1amlA1 GLY 29 H 0.05 -0.06 0.01 -0.55 8.43 7.88 1amlA1 GLY 29 HA2 0.20 0.33 0.91 -0.51 4.01 4.93 1amlA1 GLY 29 HA3 0.08 -0.08 0.34 -0.51 4.01 3.84 1amlA1 ALA 30 H -0.04 -0.08 0.10 -0.55 8.40 7.84 1amlA1 ALA 30 HA -0.11 0.35 0.87 -0.75 4.34 4.70 1amlA1 ALA 30 HB3 -0.14 0.04 0.08 -0.04 1.41 1.35 1amlA1 ILE 31 H -0.06 0.16 0.18 -0.55 8.25 7.98 1amlA1 ILE 31 HA -0.02 0.22 0.56 -0.75 4.18 4.19 1amlA1 ILE 31 HB -0.02 0.03 -0.01 -0.04 1.89 1.85 1amlA1 ILE 31 HG12 -0.04 0.08 0.04 -0.04 1.49 1.54 1amlA1 ILE 31 HG13 -0.05 -0.04 0.09 -0.04 1.21 1.17 1amlA1 ILE 31 HG23 -0.02 0.03 0.06 -0.04 0.93 0.97 1amlA1 ILE 31 HD13 -0.08 0.00 0.08 -0.04 0.88 0.84 1amlA1 ILE 32 H -0.02 -0.04 -0.04 -0.55 8.25 7.60 1amlA1 ILE 32 HA 0.01 0.12 0.38 -0.75 4.18 3.94 1amlA1 ILE 32 HB 0.02 0.15 0.03 -0.04 1.89 2.05 1amlA1 ILE 32 HG12 0.02 -0.41 0.09 -0.04 1.49 1.15 1amlA1 ILE 32 HG13 0.03 0.23 -0.23 -0.04 1.21 1.20 1amlA1 ILE 32 HG23 0.02 -0.01 0.08 -0.04 0.93 0.97 1amlA1 ILE 32 HD13 0.06 0.07 -0.04 -0.04 0.88 0.92 1amlA1 GLY 33 H 0.00 -0.09 -0.34 -0.55 8.43 7.46 1amlA1 GLY 33 HA2 0.02 0.12 0.25 -0.51 4.01 3.89 1amlA1 GLY 33 HA3 0.01 0.05 0.16 -0.51 4.01 3.72 1amlA1 LEU 34 H -0.00 0.10 -0.91 -0.55 8.37 7.01 1amlA1 LEU 34 HA 0.00 0.14 0.47 -0.75 4.35 4.21 1amlA1 LEU 34 HB2 -0.01 0.09 0.25 -0.04 1.64 1.93 1amlA1 LEU 34 HB3 -0.00 -0.01 0.01 -0.04 1.64 1.60 1amlA1 LEU 34 HG -0.01 0.05 0.04 -0.04 1.64 1.68 1amlA1 LEU 34 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 1amlA1 LEU 34 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.75 1amlA1 MET 35 H 0.00 0.34 0.13 -0.55 8.47 8.40 1amlA1 MET 35 HA 0.00 -0.02 0.36 -0.75 4.52 4.10 1amlA1 MET 35 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 1amlA1 MET 35 HB3 0.00 -0.03 0.15 -0.04 2.03 2.11 1amlA1 MET 35 HG2 0.01 0.02 0.15 -0.04 2.63 2.77 1amlA1 MET 35 HG3 0.01 0.12 -0.37 -0.04 2.56 2.28 1amlA1 MET 35 HE3 0.01 -0.00 -0.07 -0.04 2.10 2.00 1amlA1 VAL 36 H 0.01 0.30 -0.98 -0.55 8.24 7.01 1amlA1 VAL 36 HA 0.01 0.28 0.55 -0.75 4.13 4.22 1amlA1 VAL 36 HB 0.01 0.04 -0.03 -0.04 2.12 2.10 1amlA1 VAL 36 HG13 0.01 -0.02 0.08 -0.04 0.97 1.00 1amlA1 VAL 36 HG23 0.02 -0.09 -0.10 -0.04 0.95 0.73 1amlA1 GLY 37 H 0.01 0.20 -0.75 -0.55 8.43 7.34 1amlA1 GLY 37 HA2 0.01 0.06 0.52 -0.51 4.01 4.08 1amlA1 GLY 37 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 1amlA1 GLY 38 H 0.00 0.17 -0.11 -0.55 8.43 7.95 1amlA1 GLY 38 HA2 0.00 0.14 0.62 -0.51 4.01 4.26 1amlA1 GLY 38 HA3 0.00 -0.03 0.32 -0.51 4.01 3.80 1amlA1 VAL 39 H 0.00 0.12 0.20 -0.55 8.24 8.01 1amlA1 VAL 39 HA 0.00 0.23 0.90 -0.75 4.13 4.51 1amlA1 VAL 39 HB 0.00 0.01 0.02 -0.04 2.12 2.11 1amlA1 VAL 39 HG13 0.00 0.02 -0.04 -0.04 0.97 0.92 1amlA1 VAL 39 HG23 0.00 -0.01 0.10 -0.04 0.95 1.01 1amlA1 VAL 40 H 0.01 0.12 0.13 -0.55 8.24 7.95 1amlA1 VAL 40 HA 0.01 0.28 0.71 -0.75 4.13 4.37 1amlA1 VAL 40 HB 0.01 0.02 0.05 -0.04 2.12 2.16 1amlA1 VAL 40 HG13 0.01 0.04 -0.21 -0.04 0.97 0.77 1amlA1 VAL 40 HG23 0.01 -0.01 0.05 -0.04 0.95 0.96