============================================================================= 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. TRP 2 1.040 7.990 -8.185 2.786 -99.200 -91.000 TRP6 2 1.020 7.241 -10.078 1.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jd8A19 ILE 2 H -0.43 0.07 0.07 -0.55 8.25 7.41 1jd8A19 ILE 2 HA -0.57 -0.07 0.19 -0.75 4.18 2.98 1jd8A19 ILE 2 HB -0.17 -0.05 -0.17 -0.04 1.89 1.46 1jd8A19 ILE 2 HG12 -0.17 0.00 -0.03 -0.04 1.49 1.25 1jd8A19 ILE 2 HG13 -0.17 -0.02 -0.08 -0.04 1.21 0.89 1jd8A19 ILE 2 HG23 -0.18 0.02 -0.04 -0.04 0.93 0.70 1jd8A19 ILE 2 HD13 -0.07 0.01 -0.13 -0.04 0.88 0.64 1jd8A19 TRP 3 H -0.17 0.14 0.04 -0.55 7.97 7.43 1jd8A19 TRP 3 HA 0.00 0.10 0.82 -0.75 4.62 4.78 1jd8A19 TRP 3 HB2 0.00 0.00 0.11 -0.04 3.23 3.30 1jd8A19 TRP 3 HB3 0.00 0.00 0.02 -0.04 3.23 3.21 1jd8A19 TRP 3 HD1 0.00 0.02 0.02 -0.04 7.22 7.22 1jd8A19 TRP 3 HE1 0.00 -0.01 -0.04 -0.04 10.20 10.11 1jd8A19 TRP 3 HE3 0.00 -0.01 0.00 -0.04 7.59 7.55 1jd8A19 TRP 3 HZ2 0.00 -0.00 -0.03 -0.04 7.44 7.37 1jd8A19 TRP 3 HZ3 0.00 0.00 -0.00 -0.04 7.13 7.09 1jd8A19 TRP 3 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.13 1jd8A19 GLY 4 H 0.13 0.10 0.04 -0.55 8.43 8.16 1jd8A19 GLY 4 HA2 0.07 0.03 0.23 -0.51 4.01 3.83 1jd8A19 GLY 4 HA3 0.08 0.19 0.46 -0.51 4.01 4.24 1jd8A19 SER 6 H 0.00 0.20 0.12 -0.55 8.46 8.24 1jd8A19 SER 6 HA 0.01 -0.14 0.27 -0.75 4.49 3.87 1jd8A19 SER 6 HB2 0.02 0.25 -0.08 -0.04 3.95 4.10 1jd8A19 SER 6 HB3 0.01 -0.04 -0.06 -0.04 3.93 3.81 1jd8A19 GLY 7 H 0.00 0.14 -0.05 -0.55 8.43 7.98 1jd8A19 GLY 7 HA2 -0.00 0.09 0.43 -0.51 4.01 4.02 1jd8A19 GLY 7 HA3 -0.00 0.06 0.38 -0.51 4.01 3.94 1jd8A19 LYS 8 H -0.00 0.23 -0.07 -0.55 8.42 8.02 1jd8A19 LYS 8 HA 0.00 0.14 0.47 -0.75 4.32 4.17 1jd8A19 LYS 8 HB2 -0.00 0.18 -0.06 -0.04 1.87 1.95 1jd8A19 LYS 8 HB3 -0.00 -0.12 0.09 -0.04 1.79 1.72 1jd8A19 LYS 8 HG2 -0.00 -0.00 -0.04 -0.04 1.46 1.38 1jd8A19 LYS 8 HG3 -0.00 0.05 0.06 -0.04 1.46 1.53 1jd8A19 LYS 8 HD2 -0.00 0.04 0.01 -0.04 1.69 1.70 1jd8A19 LYS 8 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 1jd8A19 LYS 8 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1jd8A19 LYS 8 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1jd8A19 LEU 9 H -0.00 0.14 0.13 -0.55 8.37 8.09 1jd8A19 LEU 9 HA -0.00 0.19 0.67 -0.75 4.35 4.46 1jd8A19 LEU 9 HB2 -0.00 0.00 0.06 -0.04 1.64 1.66 1jd8A19 LEU 9 HB3 -0.00 0.03 0.08 -0.04 1.64 1.70 1jd8A19 LEU 9 HG -0.00 -0.05 -0.00 -0.04 1.64 1.55 1jd8A19 LEU 9 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 1jd8A19 LEU 9 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.83 1jd8A19 ILE 10 H -0.00 0.05 -0.04 -0.55 8.25 7.71 1jd8A19 ILE 10 HA -0.01 0.18 0.79 -0.75 4.18 4.39 1jd8A19 ILE 10 HB -0.01 0.01 0.00 -0.04 1.89 1.86 1jd8A19 ILE 10 HG12 -0.01 -0.07 -0.21 -0.04 1.49 1.16 1jd8A19 ILE 10 HG13 -0.01 0.05 -0.04 -0.04 1.21 1.17 1jd8A19 ILE 10 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.78 1jd8A19 ILE 10 HD13 -0.01 0.04 -0.01 -0.04 0.88 0.86 1jd8A19 ASP 11 H -0.01 0.17 0.05 -0.55 8.40 8.07 1jd8A19 ASP 11 HA -0.00 0.09 0.29 -0.75 4.63 4.25 1jd8A19 ASP 11 HB2 -0.00 0.04 0.00 -0.04 2.71 2.72 1jd8A19 ASP 11 HB3 -0.00 0.00 0.03 -0.04 2.70 2.69 1jd8A19 THR 12 H -0.01 0.03 -0.20 -0.55 8.28 7.55 1jd8A19 THR 12 HA -0.03 0.12 0.46 -0.75 4.39 4.18 1jd8A19 THR 12 HB -0.04 0.06 0.03 -0.04 4.32 4.33 1jd8A19 THR 12 HG23 -0.02 0.00 -0.04 -0.04 1.22 1.12 1jd8A19 THR 13 H -0.03 0.36 0.06 -0.55 8.28 8.12 1jd8A19 THR 13 HA -0.04 0.10 0.64 -0.75 4.39 4.34 1jd8A19 THR 13 HB -0.01 0.15 0.06 -0.04 4.32 4.48 1jd8A19 THR 13 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.13 1jd8A19 ALA 14 H -0.02 0.53 0.24 -0.55 8.40 8.61 1jd8A19 ALA 14 HA -0.05 0.11 0.61 -0.75 4.34 4.25 1jd8A19 ALA 14 HB3 0.00 0.02 0.01 -0.04 1.41 1.40