============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 1 1.000 -15.968 -2.373 7.122 -99.200 -91.000 HIS 7 0.900 -0.731 1.516 4.252 -99.200 -91.000 HIS 18 0.900 13.387 -4.036 0.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jq0A9 PHE 1 HA 0.00 -0.00 0.18 -0.75 4.62 4.05 2jq0A9 PHE 1 HB2 0.01 -0.01 -0.04 -0.04 3.15 3.07 2jq0A9 PHE 1 HB3 0.00 0.01 -0.10 -0.04 3.06 2.93 2jq0A9 PHE 1 HD2 0.00 -0.00 0.01 -0.04 7.28 7.25 2jq0A9 PHE 1 HE2 0.00 0.02 0.01 -0.04 7.38 7.36 2jq0A9 PHE 1 HZ 0.00 0.02 0.00 -0.04 7.32 7.30 2jq0A9 LEU 2 H 0.05 0.17 0.05 -0.55 8.37 8.09 2jq0A9 LEU 2 HA 0.04 0.04 0.58 -0.75 4.35 4.26 2jq0A9 LEU 2 HB2 0.02 0.01 0.22 -0.04 1.64 1.85 2jq0A9 LEU 2 HB3 0.02 0.03 0.18 -0.04 1.64 1.84 2jq0A9 LEU 2 HG 0.00 0.00 0.05 -0.04 1.64 1.65 2jq0A9 LEU 2 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.79 2jq0A9 LEU 2 HD23 -0.02 0.01 0.04 -0.04 0.89 0.88 2jq0A9 SER 3 H 0.08 0.05 0.35 -0.55 8.46 8.40 2jq0A9 SER 3 HA 0.04 0.05 0.35 -0.75 4.49 4.18 2jq0A9 SER 3 HB2 0.05 0.18 0.22 -0.04 3.95 4.36 2jq0A9 SER 3 HB3 0.08 -0.05 -0.42 -0.04 3.93 3.51 2jq0A9 LEU 4 H 0.08 0.00 0.34 -0.55 8.37 8.25 2jq0A9 LEU 4 HA 0.08 0.22 0.92 -0.75 4.35 4.82 2jq0A9 LEU 4 HB2 0.09 0.18 0.18 -0.04 1.64 2.04 2jq0A9 LEU 4 HB3 0.06 -0.01 0.05 -0.04 1.64 1.70 2jq0A9 LEU 4 HG 0.04 0.01 -0.17 -0.04 1.64 1.48 2jq0A9 LEU 4 HD13 0.04 0.02 -0.01 -0.04 0.93 0.94 2jq0A9 LEU 4 HD23 0.05 -0.00 0.06 -0.04 0.89 0.95 2jq0A9 ILE 5 H 0.06 0.01 0.25 -0.55 8.25 8.01 2jq0A9 ILE 5 HA 0.04 0.12 0.61 -0.75 4.18 4.20 2jq0A9 ILE 5 HB 0.03 0.04 0.07 -0.04 1.89 1.99 2jq0A9 ILE 5 HG12 0.04 -0.02 0.22 -0.04 1.49 1.69 2jq0A9 ILE 5 HG13 0.02 0.05 0.06 -0.04 1.21 1.30 2jq0A9 ILE 5 HG23 0.02 0.01 0.03 -0.04 0.93 0.94 2jq0A9 ILE 5 HD13 0.04 -0.00 -0.05 -0.04 0.88 0.83 2jq0A9 PRO 6 HA 0.04 0.10 0.30 -0.51 4.44 4.37 2jq0A9 PRO 6 HB2 0.04 0.11 -0.15 -0.04 2.28 2.24 2jq0A9 PRO 6 HB3 0.03 0.07 0.03 -0.04 2.02 2.12 2jq0A9 PRO 6 HG2 0.03 0.12 -0.09 -0.04 2.03 2.05 2jq0A9 PRO 6 HG3 0.03 0.08 -0.02 -0.04 2.03 2.07 2jq0A9 PRO 6 HD2 0.06 0.09 -0.51 -0.04 3.68 3.28 2jq0A9 PRO 6 HD3 0.04 0.02 0.16 -0.04 3.65 3.84 2jq0A9 HIS 7 H 0.13 0.14 -0.86 -0.55 8.41 7.28 2jq0A9 HIS 7 HA 0.01 0.15 0.58 -0.75 4.63 4.61 2jq0A9 HIS 7 HB2 0.01 0.05 0.02 -0.04 3.26 3.31 2jq0A9 HIS 7 HB3 0.01 0.13 0.08 -0.04 3.20 3.37 2jq0A9 HIS 7 HD2 0.00 0.03 0.00 -0.04 6.97 6.96 2jq0A9 HIS 7 HE1 0.01 0.00 -0.00 -0.04 7.75 7.71 2jq0A9 ALA 8 H 0.05 0.29 0.00 -0.55 8.40 8.19 2jq0A9 ALA 8 HA -0.13 0.06 0.48 -0.75 4.34 4.00 2jq0A9 ALA 8 HB3 -0.02 0.04 0.15 -0.04 1.41 1.54 2jq0A9 ILE 9 H 0.02 0.49 -0.18 -0.55 8.25 8.03 2jq0A9 ILE 9 HA 0.00 0.07 0.39 -0.75 4.18 3.88 2jq0A9 ILE 9 HB 0.03 0.05 -0.02 -0.04 1.89 1.91 2jq0A9 ILE 9 HG12 0.01 -0.01 0.00 -0.04 1.49 1.45 2jq0A9 ILE 9 HG13 0.02 0.09 0.04 -0.04 1.21 1.32 2jq0A9 ILE 9 HG23 0.01 -0.00 -0.01 -0.04 0.93 0.89 2jq0A9 ILE 9 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.71 2jq0A9 ASN 10 H 0.04 0.18 -0.83 -0.55 8.53 7.37 2jq0A9 ASN 10 HA 0.03 0.13 0.66 -0.75 4.76 4.84 2jq0A9 ASN 10 HB2 0.17 0.18 0.21 -0.04 2.88 3.40 2jq0A9 ASN 10 HB3 0.10 -0.06 0.01 -0.04 2.79 2.80 2jq0A9 ASN 10 HD21 0.08 -0.04 0.02 -0.04 7.03 7.04 2jq0A9 ASN 10 HD22 0.04 -0.05 0.00 -0.04 7.74 7.70 2jq0A9 ALA 11 H -0.04 0.46 0.03 -0.55 8.40 8.30 2jq0A9 ALA 11 HA -0.02 0.01 0.42 -0.75 4.34 3.99 2jq0A9 ALA 11 HB3 -0.11 0.06 0.15 -0.04 1.41 1.47 2jq0A9 VAL 12 H -0.01 0.21 -1.08 -0.55 8.24 6.81 2jq0A9 VAL 12 HA -0.00 0.00 0.34 -0.75 4.13 3.71 2jq0A9 VAL 12 HB 0.01 0.17 -0.01 -0.04 2.12 2.24 2jq0A9 VAL 12 HG13 0.00 -0.02 0.06 -0.04 0.97 0.98 2jq0A9 VAL 12 HG23 -0.00 0.00 0.01 -0.04 0.95 0.92 2jq0A9 SER 13 H 0.01 0.44 -0.70 -0.55 8.46 7.66 2jq0A9 SER 13 HA 0.02 0.14 0.77 -0.75 4.49 4.66 2jq0A9 SER 13 HB2 0.02 0.01 0.05 -0.04 3.95 3.99 2jq0A9 SER 13 HB3 0.02 0.12 0.09 -0.04 3.93 4.12 2jq0A9 ALA 14 H 0.01 0.44 0.04 -0.55 8.40 8.34 2jq0A9 ALA 14 HA 0.04 0.10 0.53 -0.75 4.34 4.26 2jq0A9 ALA 14 HB3 0.02 0.02 0.13 -0.04 1.41 1.53 2jq0A9 ILE 15 H 0.01 0.32 -0.17 -0.55 8.25 7.87 2jq0A9 ILE 15 HA 0.03 0.07 0.37 -0.75 4.18 3.89 2jq0A9 ILE 15 HB -0.00 0.00 0.07 -0.04 1.89 1.91 2jq0A9 ILE 15 HG12 0.02 0.02 -0.12 -0.04 1.49 1.37 2jq0A9 ILE 15 HG13 0.03 0.00 -0.23 -0.04 1.21 0.97 2jq0A9 ILE 15 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.87 2jq0A9 ILE 15 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 2jq0A9 ALA 16 H 0.03 0.18 -0.21 -0.55 8.40 7.84 2jq0A9 ALA 16 HA 0.03 0.04 0.36 -0.75 4.34 4.02 2jq0A9 ALA 16 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 2jq0A9 LYS 17 H 0.04 0.51 -0.31 -0.55 8.42 8.11 2jq0A9 LYS 17 HA 0.01 0.07 0.54 -0.75 4.32 4.19 2jq0A9 LYS 17 HB2 0.02 0.00 0.11 -0.04 1.87 1.96 2jq0A9 LYS 17 HB3 0.04 -0.11 0.07 -0.04 1.79 1.74 2jq0A9 LYS 17 HG2 0.02 -0.08 -0.05 -0.04 1.46 1.31 2jq0A9 LYS 17 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 2jq0A9 LYS 17 HD2 0.01 0.05 0.03 -0.04 1.69 1.73 2jq0A9 LYS 17 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 2jq0A9 LYS 17 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 2jq0A9 LYS 17 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2jq0A9 HIS 18 H 0.12 0.86 -0.16 -0.55 8.41 8.69 2jq0A9 HIS 18 HA 0.00 -0.13 0.36 -0.75 4.63 4.11 2jq0A9 HIS 18 HB2 -0.00 -0.14 0.11 -0.04 3.26 3.19 2jq0A9 HIS 18 HB3 -0.00 0.19 0.23 -0.04 3.20 3.57 2jq0A9 HIS 18 HD2 -0.00 -0.04 0.05 -0.04 6.97 6.94 2jq0A9 HIS 18 HE1 -0.00 -0.05 -0.06 -0.04 7.75 7.59 2jq0A9 ASN 19 H 0.00 0.34 -0.75 -0.55 8.53 7.58 2jq0A9 ASN 19 HA -0.20 0.15 0.54 -0.75 4.76 4.49 2jq0A9 ASN 19 HB2 -0.28 -0.00 -0.26 -0.04 2.88 2.30 2jq0A9 ASN 19 HB3 -0.01 0.00 -0.01 -0.04 2.79 2.73 2jq0A9 ASN 19 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 2jq0A9 ASN 19 HD22 -0.03 -0.05 0.02 -0.04 7.74 7.64