============================================================================= 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 -3.063 1.132 6.914 -99.200 -91.000 HIS 11 0.900 0.137 3.283 2.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A15 ASN 1 H 0.00 0.00 -0.89 -0.55 8.53 7.10 2j15A15 ASN 1 HA -0.00 0.15 0.14 -0.75 4.76 4.29 2j15A15 ASN 1 HB2 -0.00 -0.02 -0.17 -0.04 2.88 2.65 2j15A15 ASN 1 HB3 -0.00 0.00 -0.16 -0.04 2.79 2.59 2j15A15 ASN 1 HD21 -0.00 0.00 -0.05 -0.04 7.03 6.94 2j15A15 ASN 1 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 2j15A15 GLY 2 H 0.00 0.57 0.16 -0.55 8.43 8.61 2j15A15 GLY 2 HA2 -0.00 0.21 0.97 -0.51 4.01 4.67 2j15A15 GLY 2 HA3 0.00 -0.02 0.30 -0.51 4.01 3.78 2j15A15 VAL 3 H -0.00 0.17 0.11 -0.55 8.24 7.97 2j15A15 VAL 3 HA 0.00 0.13 0.53 -0.75 4.13 4.04 2j15A15 VAL 3 HB -0.01 0.01 0.06 -0.04 2.12 2.14 2j15A15 VAL 3 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.75 2j15A15 VAL 3 HG23 -0.00 -0.01 -0.05 -0.04 0.95 0.84 2j15A15 CYS 4 H 0.00 0.69 0.33 -0.55 8.50 8.98 2j15A15 CYS 4 HA -0.02 0.18 0.95 -0.75 4.58 4.93 2j15A15 CYS 4 HB2 0.01 0.01 0.17 -0.04 2.97 3.13 2j15A15 CYS 4 HB3 -0.02 0.01 -0.02 -0.04 2.97 2.89 2j15A15 CYS 5 H -0.05 0.26 0.13 -0.55 8.50 8.29 2j15A15 CYS 5 HA -0.12 0.17 0.94 -0.75 4.58 4.82 2j15A15 CYS 5 HB2 -0.05 0.05 0.08 -0.04 2.97 3.01 2j15A15 CYS 5 HB3 -0.06 -0.01 -0.12 -0.04 2.97 2.74 2j15A15 GLY 6 H -0.21 0.55 0.10 -0.55 8.43 8.32 2j15A15 GLY 6 HA2 -0.32 -0.00 0.37 -0.51 4.01 3.55 2j15A15 GLY 6 HA3 -0.12 0.26 0.95 -0.51 4.01 4.59 2j15A15 TYR 7 H -0.76 0.19 0.11 -0.55 8.29 7.28 2j15A15 TYR 7 HA 0.01 0.13 0.45 -0.75 4.56 4.40 2j15A15 TYR 7 HB2 0.01 0.05 0.20 -0.04 3.06 3.29 2j15A15 TYR 7 HB3 0.02 0.03 0.12 -0.04 2.98 3.10 2j15A15 TYR 7 HD2 0.03 0.01 -0.04 -0.04 7.15 7.11 2j15A15 TYR 7 HE2 0.13 0.02 -0.03 -0.04 6.85 6.92 2j15A15 LYS 8 H 0.03 0.82 -0.02 -0.55 8.42 8.69 2j15A15 LYS 8 HA 0.02 0.03 0.23 -0.75 4.32 3.84 2j15A15 LYS 8 HB2 0.07 0.23 0.07 -0.04 1.87 2.20 2j15A15 LYS 8 HB3 0.03 -0.03 0.20 -0.04 1.79 1.96 2j15A15 LYS 8 HG2 0.03 0.01 0.02 -0.04 1.46 1.47 2j15A15 LYS 8 HG3 0.05 -0.06 -0.20 -0.04 1.46 1.22 2j15A15 LYS 8 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 2j15A15 LYS 8 HD3 0.02 -0.01 0.00 -0.04 1.68 1.66 2j15A15 LYS 8 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 2j15A15 LYS 8 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 2j15A15 LEU 9 H -0.02 0.01 -0.53 -0.55 8.37 7.28 2j15A15 LEU 9 HA -0.05 0.12 0.64 -0.75 4.35 4.31 2j15A15 LEU 9 HB2 0.15 0.16 -0.28 -0.04 1.64 1.63 2j15A15 LEU 9 HB3 0.26 -0.09 -0.10 -0.04 1.64 1.66 2j15A15 LEU 9 HG -0.41 0.07 -0.21 -0.04 1.64 1.06 2j15A15 LEU 9 HD13 -0.03 0.02 0.08 -0.04 0.93 0.96 2j15A15 LEU 9 HD23 0.25 -0.01 -0.05 -0.04 0.89 1.04 2j15A15 CYS 10 H -0.15 0.18 0.10 -0.55 8.50 8.08 2j15A15 CYS 10 HA -0.19 0.25 0.98 -0.75 4.58 4.87 2j15A15 CYS 10 HB2 -0.09 0.01 0.03 -0.04 2.97 2.88 2j15A15 CYS 10 HB3 -0.07 0.00 -0.14 -0.04 2.97 2.73 2j15A15 HIS 11 H -0.07 0.96 0.35 -0.55 8.41 9.11 2j15A15 HIS 11 HA -0.00 0.22 0.71 -0.75 4.63 4.80 2j15A15 HIS 11 HB2 -0.04 0.02 0.09 -0.04 3.26 3.29 2j15A15 HIS 11 HB3 -0.00 0.00 0.09 -0.04 3.20 3.24 2j15A15 HIS 11 HD2 -0.13 -0.02 -0.09 -0.04 6.97 6.68 2j15A15 HIS 11 HE1 0.10 -0.00 -0.07 -0.04 7.75 7.73 2j15A15 CYS 13 H 0.01 0.84 0.32 -0.55 8.50 9.13 2j15A15 CYS 13 HA 0.01 -0.12 0.24 -0.75 4.58 3.95 2j15A15 CYS 13 HB2 0.00 -0.02 0.07 -0.04 2.97 2.98 2j15A15 CYS 13 HB3 0.00 -0.01 -0.08 -0.04 2.97 2.84 2j15A15 ALA 14 H 0.00 0.14 0.11 -0.55 8.40 8.11 2j15A15 ALA 14 HA 0.00 0.05 0.50 -0.75 4.34 4.14 2j15A15 ALA 14 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2j15A15 GLY 15 H 0.00 0.17 0.17 -0.55 8.43 8.23 2j15A15 GLY 15 HA2 -0.00 0.17 0.51 -0.51 4.01 4.18 2j15A15 GLY 15 HA3 0.00 0.02 0.20 -0.51 4.01 3.72