============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 7 0.840 -3.839 -0.290 7.822 -99.200 -91.000 HIS 11 0.900 2.997 4.222 0.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A17 ASN 1 H -0.03 0.19 -0.51 -0.55 8.53 7.64 2j15A17 ASN 1 HA -0.02 0.21 0.15 -0.75 4.76 4.35 2j15A17 ASN 1 HB2 -0.01 0.04 -0.05 -0.04 2.88 2.81 2j15A17 ASN 1 HB3 -0.01 0.09 -0.05 -0.04 2.79 2.77 2j15A17 ASN 1 HD21 -0.01 0.05 -0.17 -0.04 7.03 6.85 2j15A17 ASN 1 HD22 -0.02 -0.01 -0.16 -0.04 7.74 7.51 2j15A17 GLY 2 H -0.04 -0.06 0.10 -0.55 8.43 7.89 2j15A17 GLY 2 HA2 -0.02 0.13 0.39 -0.51 4.01 4.00 2j15A17 GLY 2 HA3 -0.03 0.13 0.29 -0.51 4.01 3.90 2j15A17 VAL 3 H -0.03 0.24 0.10 -0.55 8.24 8.00 2j15A17 VAL 3 HA -0.06 0.14 0.68 -0.75 4.13 4.13 2j15A17 VAL 3 HB -0.02 0.03 0.01 -0.04 2.12 2.10 2j15A17 VAL 3 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.75 2j15A17 VAL 3 HG23 -0.04 -0.00 -0.12 -0.04 0.95 0.74 2j15A17 CYS 4 H -0.03 0.72 0.23 -0.55 8.50 8.87 2j15A17 CYS 4 HA -0.02 0.18 0.98 -0.75 4.58 4.96 2j15A17 CYS 4 HB2 -0.02 0.10 0.28 -0.04 2.97 3.29 2j15A17 CYS 4 HB3 -0.03 0.05 -0.01 -0.04 2.97 2.95 2j15A17 CYS 5 H -0.03 0.22 0.14 -0.55 8.50 8.29 2j15A17 CYS 5 HA -0.04 0.23 1.12 -0.75 4.58 5.14 2j15A17 CYS 5 HB2 -0.02 0.04 0.09 -0.04 2.97 3.04 2j15A17 CYS 5 HB3 -0.01 -0.06 -0.15 -0.04 2.97 2.71 2j15A17 GLY 6 H -0.17 0.45 0.27 -0.55 8.43 8.44 2j15A17 GLY 6 HA2 -0.53 0.03 0.33 -0.51 4.01 3.33 2j15A17 GLY 6 HA3 -0.19 0.14 0.68 -0.51 4.01 4.14 2j15A17 TYR 7 H -0.29 0.17 0.05 -0.55 8.29 7.66 2j15A17 TYR 7 HA 0.00 0.10 0.57 -0.75 4.56 4.49 2j15A17 TYR 7 HB2 0.00 0.02 0.05 -0.04 3.06 3.09 2j15A17 TYR 7 HB3 0.00 0.13 0.06 -0.04 2.98 3.12 2j15A17 TYR 7 HD2 0.00 0.05 0.01 -0.04 7.15 7.16 2j15A17 TYR 7 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 2j15A17 LYS 8 H 0.08 0.20 0.01 -0.55 8.42 8.16 2j15A17 LYS 8 HA 0.05 0.02 0.27 -0.75 4.32 3.91 2j15A17 LYS 8 HB2 0.04 0.00 0.17 -0.04 1.87 2.04 2j15A17 LYS 8 HB3 0.06 -0.02 -0.04 -0.04 1.79 1.75 2j15A17 LYS 8 HG2 0.10 0.09 -0.33 -0.04 1.46 1.29 2j15A17 LYS 8 HG3 0.08 0.02 0.06 -0.04 1.46 1.57 2j15A17 LYS 8 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 2j15A17 LYS 8 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 2j15A17 LYS 8 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2j15A17 LYS 8 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2j15A17 LEU 9 H 0.04 -0.03 -0.56 -0.55 8.37 7.27 2j15A17 LEU 9 HA 0.04 0.13 0.64 -0.75 4.35 4.40 2j15A17 LEU 9 HB2 0.10 0.17 -0.14 -0.04 1.64 1.73 2j15A17 LEU 9 HB3 0.07 -0.11 -0.01 -0.04 1.64 1.54 2j15A17 LEU 9 HG 0.02 0.00 -0.24 -0.04 1.64 1.38 2j15A17 LEU 9 HD13 0.04 0.01 0.09 -0.04 0.93 1.02 2j15A17 LEU 9 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.87 2j15A17 CYS 10 H 0.03 0.24 0.13 -0.55 8.50 8.34 2j15A17 CYS 10 HA -0.00 0.26 1.11 -0.75 4.58 5.19 2j15A17 CYS 10 HB2 0.01 0.02 -0.01 -0.04 2.97 2.95 2j15A17 CYS 10 HB3 0.00 -0.01 -0.20 -0.04 2.97 2.72 2j15A17 HIS 11 H 0.04 0.88 0.31 -0.55 8.41 9.10 2j15A17 HIS 11 HA -0.02 0.19 0.57 -0.75 4.63 4.62 2j15A17 HIS 11 HB2 -0.02 0.06 -0.21 -0.04 3.26 3.05 2j15A17 HIS 11 HB3 -0.04 0.02 0.04 -0.04 3.20 3.19 2j15A17 HIS 11 HD2 -0.02 0.02 -0.03 -0.04 6.97 6.90 2j15A17 HIS 11 HE1 -0.00 0.00 0.02 -0.04 7.75 7.73 2j15A17 CYS 13 H -0.07 0.33 0.16 -0.55 8.50 8.38 2j15A17 CYS 13 HA -0.01 0.02 0.04 -0.75 4.58 3.88 2j15A17 CYS 13 HB2 -0.02 -0.09 -0.00 -0.04 2.97 2.81 2j15A17 CYS 13 HB3 -0.02 0.03 0.02 -0.04 2.97 2.97 2j15A17 ALA 14 H -0.04 -0.07 0.13 -0.55 8.40 7.87 2j15A17 ALA 14 HA -0.02 0.17 0.48 -0.75 4.34 4.22 2j15A17 ALA 14 HB3 -0.01 0.06 0.03 -0.04 1.41 1.45 2j15A17 GLY 15 H -0.05 0.19 0.10 -0.55 8.43 8.11 2j15A17 GLY 15 HA2 -0.02 0.19 0.39 -0.51 4.01 4.05 2j15A17 GLY 15 HA3 -0.04 0.05 0.21 -0.51 4.01 3.72