============================================================================= 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 -8.628 -2.097 -2.184 -99.200 -91.000 TRP6 2 1.020 -9.078 -4.063 -0.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jd8A11 ILE 2 H 0.01 0.20 0.13 -0.55 8.25 8.04 1jd8A11 ILE 2 HA 0.11 -0.13 0.18 -0.75 4.18 3.59 1jd8A11 ILE 2 HB 0.11 -0.03 0.03 -0.04 1.89 1.95 1jd8A11 ILE 2 HG12 0.04 -0.06 -0.02 -0.04 1.49 1.42 1jd8A11 ILE 2 HG13 0.03 0.06 0.01 -0.04 1.21 1.27 1jd8A11 ILE 2 HG23 0.06 -0.02 0.03 -0.04 0.93 0.95 1jd8A11 ILE 2 HD13 0.06 -0.01 -0.15 -0.04 0.88 0.74 1jd8A11 TRP 3 H 0.40 0.04 0.06 -0.55 7.97 7.92 1jd8A11 TRP 3 HA 0.00 0.20 0.38 -0.75 4.62 4.45 1jd8A11 TRP 3 HB2 0.00 -0.05 0.13 -0.04 3.23 3.27 1jd8A11 TRP 3 HB3 0.00 0.00 0.01 -0.04 3.23 3.20 1jd8A11 TRP 3 HD1 0.00 -0.07 0.04 -0.04 7.22 7.15 1jd8A11 TRP 3 HE1 0.00 0.01 -0.01 -0.04 10.20 10.16 1jd8A11 TRP 3 HE3 0.00 -0.02 0.06 -0.04 7.59 7.59 1jd8A11 TRP 3 HZ2 0.00 0.03 0.02 -0.04 7.44 7.45 1jd8A11 TRP 3 HZ3 0.00 -0.03 0.03 -0.04 7.13 7.09 1jd8A11 TRP 3 HH2 0.00 -0.03 0.03 -0.04 7.19 7.14 1jd8A11 GLY 4 H 0.10 0.26 0.20 -0.55 8.43 8.44 1jd8A11 GLY 4 HA2 0.11 -0.02 0.25 -0.51 4.01 3.85 1jd8A11 GLY 4 HA3 0.09 0.18 0.68 -0.51 4.01 4.45 1jd8A11 SER 6 H -0.01 0.25 -0.03 -0.55 8.46 8.12 1jd8A11 SER 6 HA -0.00 -0.13 0.20 -0.75 4.49 3.80 1jd8A11 SER 6 HB2 0.02 0.04 0.08 -0.04 3.95 4.05 1jd8A11 SER 6 HB3 0.01 -0.02 -0.05 -0.04 3.93 3.83 1jd8A11 GLY 7 H -0.01 0.12 -0.08 -0.55 8.43 7.91 1jd8A11 GLY 7 HA2 -0.01 0.10 0.53 -0.51 4.01 4.12 1jd8A11 GLY 7 HA3 -0.03 0.05 0.29 -0.51 4.01 3.81 1jd8A11 LYS 8 H -0.02 0.18 -0.03 -0.55 8.42 8.00 1jd8A11 LYS 8 HA -0.01 0.17 0.60 -0.75 4.32 4.33 1jd8A11 LYS 8 HB2 -0.01 0.13 -0.13 -0.04 1.87 1.82 1jd8A11 LYS 8 HB3 -0.02 -0.12 0.12 -0.04 1.79 1.73 1jd8A11 LYS 8 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1jd8A11 LYS 8 HG3 -0.01 0.05 0.06 -0.04 1.46 1.52 1jd8A11 LYS 8 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 1jd8A11 LYS 8 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1jd8A11 LYS 8 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 1jd8A11 LYS 8 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1jd8A11 LEU 9 H -0.02 0.09 0.16 -0.55 8.37 8.06 1jd8A11 LEU 9 HA -0.01 0.21 0.76 -0.75 4.35 4.55 1jd8A11 LEU 9 HB2 -0.01 0.02 0.04 -0.04 1.64 1.64 1jd8A11 LEU 9 HB3 -0.01 -0.02 0.12 -0.04 1.64 1.68 1jd8A11 LEU 9 HG -0.01 -0.01 -0.10 -0.04 1.64 1.48 1jd8A11 LEU 9 HD13 -0.01 0.01 0.05 -0.04 0.93 0.95 1jd8A11 LEU 9 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 1jd8A11 ILE 10 H -0.02 0.03 0.10 -0.55 8.25 7.81 1jd8A11 ILE 10 HA -0.02 0.18 0.83 -0.75 4.18 4.41 1jd8A11 ILE 10 HB -0.03 -0.05 0.08 -0.04 1.89 1.84 1jd8A11 ILE 10 HG12 -0.03 0.04 0.02 -0.04 1.49 1.47 1jd8A11 ILE 10 HG13 -0.03 -0.08 0.07 -0.04 1.21 1.14 1jd8A11 ILE 10 HG23 -0.02 0.02 -0.03 -0.04 0.93 0.85 1jd8A11 ILE 10 HD13 -0.05 0.01 -0.07 -0.04 0.88 0.72 1jd8A11 ASP 11 H -0.02 0.14 0.12 -0.55 8.40 8.09 1jd8A11 ASP 11 HA -0.03 0.11 0.50 -0.75 4.63 4.47 1jd8A11 ASP 11 HB2 -0.01 0.02 0.04 -0.04 2.71 2.72 1jd8A11 ASP 11 HB3 -0.02 -0.03 0.09 -0.04 2.70 2.70 1jd8A11 THR 12 H -0.04 -0.02 -0.06 -0.55 8.28 7.61 1jd8A11 THR 12 HA -0.08 0.08 0.38 -0.75 4.39 4.02 1jd8A11 THR 12 HB -0.05 0.01 0.08 -0.04 4.32 4.32 1jd8A11 THR 12 HG23 -0.06 -0.01 0.03 -0.04 1.22 1.14 1jd8A11 THR 13 H -0.18 0.25 0.14 -0.55 8.28 7.94 1jd8A11 THR 13 HA -0.26 0.06 0.68 -0.75 4.39 4.11 1jd8A11 THR 13 HB -0.25 -0.03 -0.21 -0.04 4.32 3.78 1jd8A11 THR 13 HG23 -0.09 0.07 -0.30 -0.04 1.22 0.86 1jd8A11 ALA 14 H -0.42 0.16 -0.10 -0.55 8.40 7.50 1jd8A11 ALA 14 HA -2.35 0.19 0.55 -0.75 4.34 1.97 1jd8A11 ALA 14 HB3 -0.44 0.02 -0.05 -0.04 1.41 0.90