============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 8 1.040 -2.458 -4.954 -0.983 -99.200 -91.000 TRP6 8 1.020 -0.939 -6.756 -1.074 -99.200 -91.000 TYR 11 0.840 1.873 -0.713 4.284 -99.200 -91.000 PHE 12 1.000 4.615 -7.092 0.875 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rljA3 GLY 1 HA2 0.28 -0.06 -0.13 -0.51 4.01 3.58 2rljA3 GLY 1 HA3 0.10 -0.16 0.07 -0.51 4.01 3.51 2rljA3 ALA 2 H 0.02 0.07 0.01 -0.55 8.40 7.95 2rljA3 ALA 2 HA 0.02 -0.01 0.31 -0.75 4.34 3.91 2rljA3 ALA 2 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 2rljA3 ALA 3 H 0.06 -0.06 -0.13 -0.55 8.40 7.72 2rljA3 ALA 3 HA 0.04 0.17 0.44 -0.75 4.34 4.23 2rljA3 ALA 3 HB3 0.07 0.04 -0.02 -0.04 1.41 1.46 2rljA3 ILE 4 H 0.08 -0.03 0.12 -0.55 8.25 7.88 2rljA3 ILE 4 HA 0.04 0.33 0.94 -0.75 4.18 4.74 2rljA3 ILE 4 HB 0.05 -0.14 0.02 -0.04 1.89 1.79 2rljA3 ILE 4 HG12 0.03 0.11 -0.09 -0.04 1.49 1.50 2rljA3 ILE 4 HG13 0.05 -0.07 -0.17 -0.04 1.21 0.98 2rljA3 ILE 4 HG23 0.03 0.03 0.04 -0.04 0.93 0.98 2rljA3 ILE 4 HD13 0.03 0.02 -0.03 -0.04 0.88 0.86 2rljA3 GLY 5 H 0.10 -0.16 0.10 -0.55 8.43 7.93 2rljA3 GLY 5 HA2 0.09 0.03 0.32 -0.51 4.01 3.94 2rljA3 GLY 5 HA3 0.08 0.35 0.91 -0.51 4.01 4.83 2rljA3 LEU 6 H 0.13 0.01 -0.06 -0.55 8.37 7.90 2rljA3 LEU 6 HA 0.39 0.19 0.64 -0.75 4.35 4.81 2rljA3 LEU 6 HB2 0.10 0.14 -0.18 -0.04 1.64 1.65 2rljA3 LEU 6 HB3 0.02 0.03 -0.01 -0.04 1.64 1.65 2rljA3 LEU 6 HG -0.20 -0.05 0.24 -0.04 1.64 1.59 2rljA3 LEU 6 HD13 -0.13 -0.00 0.12 -0.04 0.93 0.87 2rljA3 LEU 6 HD23 -0.05 0.02 0.02 -0.04 0.89 0.85 2rljA3 ALA 7 H 0.23 -0.05 0.02 -0.55 8.40 8.05 2rljA3 ALA 7 HA 0.05 0.26 0.75 -0.75 4.34 4.64 2rljA3 ALA 7 HB3 0.11 -0.01 0.13 -0.04 1.41 1.60 2rljA3 TRP 8 H -0.19 -0.00 -0.56 -0.55 7.97 6.66 2rljA3 TRP 8 HA 0.02 0.28 0.88 -0.75 4.62 5.05 2rljA3 TRP 8 HB2 -0.08 0.04 -0.01 -0.04 3.23 3.14 2rljA3 TRP 8 HB3 -0.03 0.17 -0.09 -0.04 3.23 3.24 2rljA3 TRP 8 HD1 0.00 -0.26 -0.17 -0.04 7.22 6.75 2rljA3 TRP 8 HE1 -0.02 0.11 0.08 -0.04 10.20 10.32 2rljA3 TRP 8 HE3 0.09 0.02 -0.25 -0.04 7.59 7.40 2rljA3 TRP 8 HZ2 -0.08 0.02 0.02 -0.04 7.44 7.36 2rljA3 TRP 8 HZ3 -0.33 0.01 -0.04 -0.04 7.13 6.73 2rljA3 TRP 8 HH2 -0.21 0.01 -0.00 -0.04 7.19 6.94 2rljA3 ILE 9 H -1.32 -0.05 0.04 -0.55 8.25 6.37 2rljA3 ILE 9 HA -0.72 0.09 0.43 -0.75 4.18 3.23 2rljA3 ILE 9 HB -1.78 -0.01 0.13 -0.04 1.89 0.19 2rljA3 ILE 9 HG12 -0.30 -0.02 -0.19 -0.04 1.49 0.94 2rljA3 ILE 9 HG13 -0.74 -0.00 0.06 -0.04 1.21 0.48 2rljA3 ILE 9 HG23 -0.46 0.03 0.06 -0.04 0.93 0.53 2rljA3 ILE 9 HD13 -0.33 0.01 -0.02 -0.04 0.88 0.51 2rljA3 PRO 10 HA -0.02 0.17 0.22 -0.51 4.44 4.29 2rljA3 PRO 10 HB2 -0.02 0.07 -0.19 -0.04 2.28 2.10 2rljA3 PRO 10 HB3 -0.02 0.09 0.03 -0.04 2.02 2.08 2rljA3 PRO 10 HG2 0.20 0.11 -0.34 -0.04 2.03 1.96 2rljA3 PRO 10 HG3 0.02 0.04 -0.05 -0.04 2.03 2.00 2rljA3 PRO 10 HD2 -0.16 -0.25 -0.18 -0.04 3.68 3.05 2rljA3 PRO 10 HD3 -0.15 0.22 0.10 -0.04 3.65 3.78 2rljA3 TYR 11 H 0.50 0.22 -0.96 -0.55 8.29 7.50 2rljA3 TYR 11 HA 0.01 0.02 0.31 -0.75 4.56 4.14 2rljA3 TYR 11 HB2 0.19 0.12 0.10 -0.04 3.06 3.42 2rljA3 TYR 11 HB3 -0.07 -0.05 -0.01 -0.04 2.98 2.82 2rljA3 TYR 11 HD2 0.05 -0.05 -0.08 -0.04 7.15 7.02 2rljA3 TYR 11 HE2 0.07 0.02 0.01 -0.04 6.85 6.90 2rljA3 PHE 12 H 0.52 0.68 -0.02 -0.55 8.34 8.97 2rljA3 PHE 12 HA 0.05 0.05 0.53 -0.75 4.62 4.49 2rljA3 PHE 12 HB2 -0.06 0.06 0.09 -0.04 3.15 3.19 2rljA3 PHE 12 HB3 -0.00 -0.05 0.06 -0.04 3.06 3.03 2rljA3 PHE 12 HD2 0.04 0.06 0.10 -0.04 7.28 7.43 2rljA3 PHE 12 HE2 0.22 0.00 -0.02 -0.04 7.38 7.54 2rljA3 PHE 12 HZ 0.21 -0.02 -0.02 -0.04 7.32 7.45 2rljA3 GLY 13 H 0.11 0.18 -0.46 -0.55 8.43 7.72 2rljA3 GLY 13 HA2 0.03 0.13 0.78 -0.51 4.01 4.45 2rljA3 GLY 13 HA3 0.02 -0.09 0.25 -0.51 4.01 3.69 2rljA3 PRO 14 HA -0.04 0.09 0.37 -0.51 4.44 4.34 2rljA3 PRO 14 HB2 -0.04 -0.07 -0.01 -0.04 2.28 2.11 2rljA3 PRO 14 HB3 -0.07 0.04 0.05 -0.04 2.02 2.00 2rljA3 PRO 14 HG2 -0.02 -0.16 0.10 -0.04 2.03 1.90 2rljA3 PRO 14 HG3 -0.03 0.06 0.05 -0.04 2.03 2.06 2rljA3 PRO 14 HD2 0.01 0.12 -0.07 -0.04 3.68 3.70 2rljA3 PRO 14 HD3 -0.00 0.36 -0.22 -0.04 3.65 3.74 2rljA3 ALA 15 H -0.02 0.07 -0.03 -0.55 8.40 7.87 2rljA3 ALA 15 HA -0.01 -0.05 0.34 -0.75 4.34 3.86 2rljA3 ALA 15 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33 2rljA3 ALA 16 H -0.02 0.19 -0.01 -0.55 8.40 8.02 2rljA3 ALA 16 HA -0.02 0.19 0.38 -0.75 4.34 4.14 2rljA3 ALA 16 HB3 -0.02 0.02 -0.18 -0.04 1.41 1.19