============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 1 1.000 -14.726 -9.659 10.089 -99.200 -91.000 HIS 7 0.900 -1.776 0.609 8.584 -99.200 -91.000 HIS 17 0.900 8.735 10.020 -2.162 -99.200 -91.000 HIS 18 0.900 14.903 7.161 -4.948 -99.200 -91.000 PHE 19 1.000 11.735 0.897 -6.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpyA7 PHE 1 HA -0.01 -0.01 0.15 -0.75 4.62 4.00 2jpyA7 PHE 1 HB2 -0.01 -0.03 -0.04 -0.04 3.15 3.02 2jpyA7 PHE 1 HB3 -0.01 -0.01 0.04 -0.04 3.06 3.03 2jpyA7 PHE 1 HD2 -0.01 -0.02 0.04 -0.04 7.28 7.25 2jpyA7 PHE 1 HE2 -0.01 0.01 0.02 -0.04 7.38 7.36 2jpyA7 PHE 1 HZ -0.01 0.01 0.01 -0.04 7.32 7.30 2jpyA7 LEU 2 H 0.12 0.27 0.11 -0.55 8.37 8.32 2jpyA7 LEU 2 HA 0.04 -0.06 0.68 -0.75 4.35 4.25 2jpyA7 LEU 2 HB2 0.04 0.08 0.18 -0.04 1.64 1.89 2jpyA7 LEU 2 HB3 0.00 -0.06 0.04 -0.04 1.64 1.58 2jpyA7 LEU 2 HG 0.04 -0.04 0.04 -0.04 1.64 1.64 2jpyA7 LEU 2 HD13 0.11 0.01 0.01 -0.04 0.93 1.02 2jpyA7 LEU 2 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 2jpyA7 SER 3 H -0.03 -0.37 0.36 -0.55 8.46 7.88 2jpyA7 SER 3 HA -0.12 0.07 0.37 -0.75 4.49 4.05 2jpyA7 SER 3 HB2 -0.04 0.04 -0.35 -0.04 3.95 3.55 2jpyA7 SER 3 HB3 -0.07 -0.02 0.10 -0.04 3.93 3.90 2jpyA7 LEU 4 H -0.05 -0.33 0.34 -0.55 8.37 7.79 2jpyA7 LEU 4 HA -0.06 0.28 0.96 -0.75 4.35 4.78 2jpyA7 LEU 4 HB2 -0.01 0.07 0.02 -0.04 1.64 1.68 2jpyA7 LEU 4 HB3 -0.00 0.00 0.07 -0.04 1.64 1.67 2jpyA7 LEU 4 HG 0.02 -0.04 0.11 -0.04 1.64 1.69 2jpyA7 LEU 4 HD13 0.02 0.03 0.04 -0.04 0.93 0.98 2jpyA7 LEU 4 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2jpyA7 ILE 5 H -0.03 -0.10 0.25 -0.55 8.25 7.82 2jpyA7 ILE 5 HA -0.00 0.14 0.58 -0.75 4.18 4.15 2jpyA7 ILE 5 HB -0.01 0.05 0.09 -0.04 1.89 1.97 2jpyA7 ILE 5 HG12 -0.00 -0.14 0.19 -0.04 1.49 1.50 2jpyA7 ILE 5 HG13 0.00 0.09 0.07 -0.04 1.21 1.33 2jpyA7 ILE 5 HG23 -0.00 0.02 0.04 -0.04 0.93 0.94 2jpyA7 ILE 5 HD13 0.00 0.01 -0.04 -0.04 0.88 0.80 2jpyA7 PRO 6 HA -0.01 0.10 0.33 -0.51 4.44 4.35 2jpyA7 PRO 6 HB2 -0.22 0.10 -0.13 -0.04 2.28 1.99 2jpyA7 PRO 6 HB3 -0.04 0.09 0.03 -0.04 2.02 2.05 2jpyA7 PRO 6 HG2 -0.14 0.13 -0.11 -0.04 2.03 1.87 2jpyA7 PRO 6 HG3 -0.05 0.09 -0.02 -0.04 2.03 2.01 2jpyA7 PRO 6 HD2 -0.15 0.06 -0.38 -0.04 3.68 3.17 2jpyA7 PRO 6 HD3 -0.05 -0.01 0.18 -0.04 3.65 3.72 2jpyA7 HIS 7 H -0.08 0.15 -0.61 -0.55 8.41 7.32 2jpyA7 HIS 7 HA -0.00 0.11 0.52 -0.75 4.63 4.50 2jpyA7 HIS 7 HB2 0.00 0.13 0.04 -0.04 3.26 3.39 2jpyA7 HIS 7 HB3 -0.00 0.01 -0.00 -0.04 3.20 3.16 2jpyA7 HIS 7 HD2 -0.00 0.03 0.04 -0.04 6.97 6.99 2jpyA7 HIS 7 HE1 -0.00 0.01 -0.06 -0.04 7.75 7.65 2jpyA7 ALA 8 H 0.06 0.19 -0.24 -0.55 8.40 7.86 2jpyA7 ALA 8 HA 0.04 0.06 0.42 -0.75 4.34 4.10 2jpyA7 ALA 8 HB3 0.02 0.03 0.15 -0.04 1.41 1.57 2jpyA7 ILE 9 H 0.03 0.43 -0.12 -0.55 8.25 8.04 2jpyA7 ILE 9 HA 0.01 0.03 0.35 -0.75 4.18 3.82 2jpyA7 ILE 9 HB 0.03 0.04 0.11 -0.04 1.89 2.03 2jpyA7 ILE 9 HG12 0.01 -0.01 0.03 -0.04 1.49 1.48 2jpyA7 ILE 9 HG13 0.01 0.18 0.10 -0.04 1.21 1.47 2jpyA7 ILE 9 HG23 0.01 0.00 -0.08 -0.04 0.93 0.83 2jpyA7 ILE 9 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 2jpyA7 ASN 10 H 0.04 0.28 -0.18 -0.55 8.53 8.13 2jpyA7 ASN 10 HA 0.02 0.01 0.34 -0.75 4.76 4.38 2jpyA7 ASN 10 HB2 0.04 0.04 0.12 -0.04 2.88 3.05 2jpyA7 ASN 10 HB3 0.02 0.09 0.07 -0.04 2.79 2.93 2jpyA7 ASN 10 HD21 -0.02 0.03 -0.19 -0.04 7.03 6.81 2jpyA7 ASN 10 HD22 -0.02 0.00 -0.08 -0.04 7.74 7.60 2jpyA7 ALA 11 H 0.02 0.48 -0.29 -0.55 8.40 8.08 2jpyA7 ALA 11 HA -0.01 -0.02 0.35 -0.75 4.34 3.90 2jpyA7 ALA 11 HB3 0.00 0.06 0.14 -0.04 1.41 1.57 2jpyA7 VAL 12 H 0.00 0.58 -0.23 -0.55 8.24 8.05 2jpyA7 VAL 12 HA -0.03 -0.02 0.49 -0.75 4.13 3.82 2jpyA7 VAL 12 HB -0.00 0.20 0.23 -0.04 2.12 2.51 2jpyA7 VAL 12 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 2jpyA7 VAL 12 HG23 -0.01 0.05 0.05 -0.04 0.95 0.99 2jpyA7 SER 13 H 0.01 0.47 0.04 -0.55 8.46 8.43 2jpyA7 SER 13 HA 0.03 -0.02 0.33 -0.75 4.49 4.08 2jpyA7 SER 13 HB2 0.03 -0.05 0.10 -0.04 3.95 4.00 2jpyA7 SER 13 HB3 0.02 0.01 0.14 -0.04 3.93 4.06 2jpyA7 THR 14 H 0.02 0.33 -0.97 -0.55 8.28 7.10 2jpyA7 THR 14 HA 0.06 0.07 0.63 -0.75 4.39 4.39 2jpyA7 THR 14 HB 0.01 0.10 0.09 -0.04 4.32 4.48 2jpyA7 THR 14 HG23 -0.04 -0.03 0.03 -0.04 1.22 1.13 2jpyA7 LEU 15 H 0.01 0.46 0.16 -0.55 8.37 8.45 2jpyA7 LEU 15 HA 0.03 0.01 0.49 -0.75 4.35 4.12 2jpyA7 LEU 15 HB2 -0.08 0.16 0.34 -0.04 1.64 2.01 2jpyA7 LEU 15 HB3 -0.27 -0.05 0.02 -0.04 1.64 1.30 2jpyA7 LEU 15 HG -0.08 0.02 0.09 -0.04 1.64 1.63 2jpyA7 LEU 15 HD13 -0.12 -0.01 0.01 -0.04 0.93 0.77 2jpyA7 LEU 15 HD23 -0.44 -0.02 0.06 -0.04 0.89 0.45 2jpyA7 VAL 16 H 0.04 0.49 -0.14 -0.55 8.24 8.07 2jpyA7 VAL 16 HA 0.12 -0.04 0.31 -0.75 4.13 3.76 2jpyA7 VAL 16 HB 0.06 0.12 -0.07 -0.04 2.12 2.19 2jpyA7 VAL 16 HG13 0.04 -0.01 -0.00 -0.04 0.97 0.96 2jpyA7 VAL 16 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 2jpyA7 HIS 17 H 0.21 0.18 -1.05 -0.55 8.41 7.21 2jpyA7 HIS 17 HA 0.07 0.01 0.34 -0.75 4.63 4.29 2jpyA7 HIS 17 HB2 0.06 0.01 0.23 -0.04 3.26 3.54 2jpyA7 HIS 17 HB3 0.12 -0.04 0.19 -0.04 3.20 3.42 2jpyA7 HIS 17 HD2 0.09 -0.03 -0.13 -0.04 6.97 6.86 2jpyA7 HIS 17 HE1 0.03 -0.04 0.01 -0.04 7.75 7.70 2jpyA7 HIS 18 H 0.40 0.19 -0.05 -0.55 8.41 8.40 2jpyA7 HIS 18 HA 0.02 0.12 0.65 -0.75 4.63 4.66 2jpyA7 HIS 18 HB2 0.17 -0.03 0.11 -0.04 3.26 3.47 2jpyA7 HIS 18 HB3 0.10 -0.03 0.09 -0.04 3.20 3.32 2jpyA7 HIS 18 HD2 -0.15 -0.03 -0.05 -0.04 6.97 6.71 2jpyA7 HIS 18 HE1 -0.01 -0.02 0.02 -0.04 7.75 7.68 2jpyA7 PHE 19 H 0.60 0.25 0.01 -0.55 8.34 8.65 2jpyA7 PHE 19 HA -0.04 0.00 0.15 -0.75 4.62 3.99 2jpyA7 PHE 19 HB2 0.03 0.18 0.00 -0.04 3.15 3.33 2jpyA7 PHE 19 HB3 0.01 -0.05 0.02 -0.04 3.06 3.00 2jpyA7 PHE 19 HD2 0.06 0.06 0.10 -0.04 7.28 7.46 2jpyA7 PHE 19 HE2 0.05 -0.02 0.02 -0.04 7.38 7.39 2jpyA7 PHE 19 HZ 0.04 -0.03 0.01 -0.04 7.32 7.30