============================================================================= 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. TYR 1 0.840 6.978 3.909 -11.518 -99.200 -91.000 PHE 7 1.000 -0.481 4.213 6.505 -99.200 -91.000 TYR 9 0.840 -6.456 8.552 -1.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqwA12 TYR 1 HA -0.00 -0.10 0.22 -0.75 4.56 3.92 2jqwA12 TYR 1 HB2 -0.00 -0.03 0.05 -0.04 3.06 3.03 2jqwA12 TYR 1 HB3 -0.00 -0.00 -0.06 -0.04 2.98 2.87 2jqwA12 TYR 1 HD2 -0.00 0.06 -0.07 -0.04 7.15 7.10 2jqwA12 TYR 1 HE2 -0.00 0.00 0.02 -0.04 6.85 6.82 2jqwA12 ALA 2 H -0.23 0.07 0.10 -0.55 8.40 7.79 2jqwA12 ALA 2 HA 0.03 0.17 0.79 -0.75 4.34 4.58 2jqwA12 ALA 2 HB3 -0.05 0.01 0.04 -0.04 1.41 1.37 2jqwA12 SER 3 H 0.03 0.13 0.17 -0.55 8.46 8.24 2jqwA12 SER 3 HA 0.07 0.22 0.83 -0.75 4.49 4.86 2jqwA12 SER 3 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 2jqwA12 SER 3 HB3 0.02 0.05 -0.02 -0.04 3.93 3.94 2jqwA12 PRO 4 HA -0.00 0.03 0.46 -0.51 4.44 4.42 2jqwA12 PRO 4 HB2 0.00 0.14 0.21 -0.04 2.28 2.59 2jqwA12 PRO 4 HB3 0.02 -0.03 0.14 -0.04 2.02 2.11 2jqwA12 PRO 4 HG2 0.01 0.08 0.18 -0.04 2.03 2.27 2jqwA12 PRO 4 HG3 0.03 -0.01 0.13 -0.04 2.03 2.14 2jqwA12 PRO 4 HD2 0.04 0.05 0.20 -0.04 3.68 3.93 2jqwA12 PRO 4 HD3 0.06 0.18 0.20 -0.04 3.65 4.05 2jqwA12 LYS 5 H -0.03 0.30 0.31 -0.55 8.42 8.45 2jqwA12 LYS 5 HA -0.08 0.07 0.50 -0.75 4.32 4.06 2jqwA12 LYS 5 HB2 -0.15 -0.03 0.06 -0.04 1.87 1.71 2jqwA12 LYS 5 HB3 -0.06 0.01 0.07 -0.04 1.79 1.76 2jqwA12 LYS 5 HG2 -0.11 0.00 -0.20 -0.04 1.46 1.11 2jqwA12 LYS 5 HG3 -0.10 -0.00 -0.03 -0.04 1.46 1.28 2jqwA12 LYS 5 HD2 -0.03 0.01 0.24 -0.04 1.69 1.87 2jqwA12 LYS 5 HD3 -0.02 0.01 0.07 -0.04 1.68 1.71 2jqwA12 LYS 5 HE2 -0.03 -0.04 0.06 -0.04 2.99 2.93 2jqwA12 LYS 5 HE3 -0.03 0.01 0.11 -0.04 2.99 3.04 2jqwA12 CYS 6 H -0.20 0.10 0.08 -0.55 8.50 7.93 2jqwA12 CYS 6 HA -0.13 -0.03 0.24 -0.75 4.58 3.90 2jqwA12 CYS 6 HB2 -0.49 0.03 0.04 -0.04 2.97 2.50 2jqwA12 CYS 6 HB3 -0.16 -0.02 -0.01 -0.04 2.97 2.74 2jqwA12 PHE 7 H 0.04 0.04 0.08 -0.55 8.34 7.94 2jqwA12 PHE 7 HA 0.01 -0.16 0.37 -0.75 4.62 4.08 2jqwA12 PHE 7 HB2 -0.02 0.04 0.09 -0.04 3.15 3.21 2jqwA12 PHE 7 HB3 -0.01 -0.05 0.07 -0.04 3.06 3.03 2jqwA12 PHE 7 HD2 -0.01 -0.03 -0.05 -0.04 7.28 7.15 2jqwA12 PHE 7 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.26 2jqwA12 PHE 7 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 2jqwA12 ARG 8 H 0.05 0.09 -0.04 -0.55 8.46 8.01 2jqwA12 ARG 8 HA 0.00 0.12 0.21 -0.75 4.34 3.92 2jqwA12 ARG 8 HB2 0.03 -0.03 0.06 -0.04 1.90 1.92 2jqwA12 ARG 8 HB3 0.00 0.19 0.05 -0.04 1.80 2.01 2jqwA12 ARG 8 HG2 0.09 -0.26 0.04 -0.04 1.67 1.49 2jqwA12 ARG 8 HG3 0.05 -0.00 -0.07 -0.04 1.67 1.61 2jqwA12 ARG 8 HD2 0.04 0.03 0.02 -0.04 3.22 3.27 2jqwA12 ARG 8 HD3 0.02 -0.01 0.01 -0.04 3.22 3.19 2jqwA12 TYR 9 H 0.16 -0.16 -0.31 -0.55 8.29 7.43 2jqwA12 TYR 9 HA 0.06 0.14 0.21 -0.75 4.56 4.22 2jqwA12 TYR 9 HB2 0.02 0.22 0.11 -0.04 3.06 3.36 2jqwA12 TYR 9 HB3 0.02 -0.04 -0.02 -0.04 2.98 2.90 2jqwA12 TYR 9 HD2 0.02 0.04 -0.10 -0.04 7.15 7.06 2jqwA12 TYR 9 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.78 2jqwA12 PRO 10 HA 0.05 0.23 0.67 -0.51 4.44 4.88 2jqwA12 PRO 10 HB2 0.09 0.01 0.06 -0.04 2.28 2.40 2jqwA12 PRO 10 HB3 0.19 0.06 -0.01 -0.04 2.02 2.22 2jqwA12 PRO 10 HG2 0.09 0.07 -0.15 -0.04 2.03 2.00 2jqwA12 PRO 10 HG3 0.14 0.06 -0.03 -0.04 2.03 2.16 2jqwA12 PRO 10 HD2 0.13 0.08 0.02 -0.04 3.68 3.87 2jqwA12 PRO 10 HD3 0.23 0.18 0.06 -0.04 3.65 4.08 2jqwA12 ASN 11 H 0.13 0.01 -0.39 -0.55 8.53 7.73 2jqwA12 ASN 11 HA 0.15 -0.14 0.31 -0.75 4.76 4.33 2jqwA12 ASN 11 HB2 0.12 0.03 0.10 -0.04 2.88 3.09 2jqwA12 ASN 11 HB3 0.15 0.06 0.03 -0.04 2.79 2.99 2jqwA12 ASN 11 HD21 -0.00 -0.01 -0.32 -0.04 7.03 6.65 2jqwA12 ASN 11 HD22 -0.01 0.03 -0.10 -0.04 7.74 7.62 2jqwA12 GLY 12 H 0.05 0.11 0.23 -0.55 8.43 8.28 2jqwA12 GLY 12 HA2 0.03 0.03 0.38 -0.51 4.01 3.94 2jqwA12 GLY 12 HA3 0.04 0.05 0.28 -0.51 4.01 3.87 2jqwA12 VAL 13 H 0.03 0.18 0.18 -0.55 8.24 8.09 2jqwA12 VAL 13 HA 0.03 0.12 0.83 -0.75 4.13 4.35 2jqwA12 VAL 13 HB 0.02 0.01 0.11 -0.04 2.12 2.22 2jqwA12 VAL 13 HG13 0.02 0.00 0.17 -0.04 0.97 1.12 2jqwA12 VAL 13 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.89 2jqwA12 LEU 14 H 0.03 0.33 -0.15 -0.55 8.37 8.04 2jqwA12 LEU 14 HA 0.03 0.14 0.40 -0.75 4.35 4.16 2jqwA12 LEU 14 HB2 0.04 0.05 0.16 -0.04 1.64 1.85 2jqwA12 LEU 14 HB3 0.03 -0.05 0.05 -0.04 1.64 1.63 2jqwA12 LEU 14 HG 0.09 -0.06 -0.26 -0.04 1.64 1.36 2jqwA12 LEU 14 HD13 0.06 0.09 -0.04 -0.04 0.93 1.00 2jqwA12 LEU 14 HD23 0.18 -0.08 0.02 -0.04 0.89 0.97 2jqwA12 ALA 15 H 0.01 0.55 -0.05 -0.55 8.40 8.37 2jqwA12 ALA 15 HA 0.01 0.08 0.73 -0.75 4.34 4.40 2jqwA12 ALA 15 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 2jqwA12 CYS 16 H -0.00 0.32 0.10 -0.55 8.50 8.37 2jqwA12 CYS 16 HA -0.02 0.26 0.61 -0.75 4.58 4.67 2jqwA12 CYS 16 HB2 -0.05 -0.07 0.17 -0.04 2.97 2.98 2jqwA12 CYS 16 HB3 -0.05 0.26 -0.12 -0.04 2.97 3.02 2jqwA12 THR 17 H -0.00 0.13 0.04 -0.55 8.28 7.89 2jqwA12 THR 17 HA -0.00 0.19 0.39 -0.75 4.39 4.21 2jqwA12 THR 17 HB 0.00 -0.01 0.01 -0.04 4.32 4.28 2jqwA12 THR 17 HG23 0.00 0.01 0.05 -0.04 1.22 1.23