============================================================================= 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 4 1.040 -4.582 -1.796 3.542 -99.200 -91.000 TRP6 4 1.020 -6.569 -0.515 3.523 -99.200 -91.000 HIS 8 0.900 3.684 -4.525 3.481 -99.200 -91.000 PHE 9 1.000 4.540 -4.444 -1.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c98A2 GLY 1 HA2 0.03 0.01 0.13 -0.51 4.01 3.67 1c98A2 GLY 1 HA3 0.05 -0.05 0.16 -0.51 4.01 3.66 1c98A2 ASN 2 H 0.08 0.16 0.01 -0.55 8.53 8.23 1c98A2 ASN 2 HA 0.27 0.23 0.89 -0.75 4.76 5.39 1c98A2 ASN 2 HB2 0.07 0.05 0.19 -0.04 2.88 3.15 1c98A2 ASN 2 HB3 0.17 -0.19 0.18 -0.04 2.79 2.90 1c98A2 ASN 2 HD21 -0.61 -0.09 0.04 -0.04 7.03 6.34 1c98A2 ASN 2 HD22 -0.55 0.06 -0.00 -0.04 7.74 7.21 1c98A2 LEU 3 H 0.29 0.44 -0.06 -0.55 8.37 8.49 1c98A2 LEU 3 HA 0.12 0.08 0.29 -0.75 4.35 4.09 1c98A2 LEU 3 HB2 0.11 0.01 0.11 -0.04 1.64 1.83 1c98A2 LEU 3 HB3 0.01 0.04 -0.02 -0.04 1.64 1.63 1c98A2 LEU 3 HG 0.08 -0.01 -0.01 -0.04 1.64 1.66 1c98A2 LEU 3 HD13 0.07 0.03 0.01 -0.04 0.93 0.99 1c98A2 LEU 3 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1c98A2 TRP 4 H 0.62 0.04 -0.61 -0.55 7.97 7.47 1c98A2 TRP 4 HA 0.01 0.09 0.27 -0.75 4.62 4.23 1c98A2 TRP 4 HB2 0.01 -0.11 -0.02 -0.04 3.23 3.07 1c98A2 TRP 4 HB3 -0.02 0.05 0.03 -0.04 3.23 3.26 1c98A2 TRP 4 HD1 -0.04 0.02 -0.04 -0.04 7.22 7.12 1c98A2 TRP 4 HE1 -0.01 0.03 -0.00 -0.04 10.20 10.17 1c98A2 TRP 4 HE3 0.01 -0.17 0.08 -0.04 7.59 7.46 1c98A2 TRP 4 HZ2 -0.00 0.02 0.01 -0.04 7.44 7.42 1c98A2 TRP 4 HZ3 0.00 0.05 0.05 -0.04 7.13 7.20 1c98A2 TRP 4 HH2 -0.00 0.02 0.02 -0.04 7.19 7.19 1c98A2 ALA 5 H 0.34 0.28 -0.08 -0.55 8.40 8.38 1c98A2 ALA 5 HA 0.08 0.04 0.47 -0.75 4.34 4.17 1c98A2 ALA 5 HB3 0.27 0.04 0.11 -0.04 1.41 1.79 1c98A2 THR 6 H 0.18 0.41 -0.47 -0.55 8.28 7.85 1c98A2 THR 6 HA 0.16 0.05 0.53 -0.75 4.39 4.38 1c98A2 THR 6 HB 0.10 0.09 0.23 -0.04 4.32 4.70 1c98A2 THR 6 HG23 0.06 -0.01 0.03 -0.04 1.22 1.26 1c98A2 GLY 7 H 0.10 0.37 -0.33 -0.55 8.43 8.02 1c98A2 GLY 7 HA2 0.03 0.16 0.90 -0.51 4.01 4.59 1c98A2 GLY 7 HA3 -0.01 0.02 0.26 -0.51 4.01 3.78 1c98A2 HIS 8 H 0.11 0.13 0.07 -0.55 8.41 8.17 1c98A2 HIS 8 HA -0.11 0.14 0.63 -0.75 4.63 4.54 1c98A2 HIS 8 HB2 -0.12 0.01 0.06 -0.04 3.26 3.17 1c98A2 HIS 8 HB3 -0.28 -0.05 0.17 -0.04 3.20 2.99 1c98A2 HIS 8 HD2 -0.10 -0.01 0.01 -0.04 6.97 6.82 1c98A2 HIS 8 HE1 -0.24 -0.01 -0.02 -0.04 7.75 7.44 1c98A2 PHE 9 H 0.17 0.17 -0.09 -0.55 8.34 8.04 1c98A2 PHE 9 HA 0.10 0.14 0.67 -0.75 4.62 4.78 1c98A2 PHE 9 HB2 0.09 0.17 0.17 -0.04 3.15 3.54 1c98A2 PHE 9 HB3 0.07 -0.01 -0.01 -0.04 3.06 3.07 1c98A2 PHE 9 HD2 0.11 0.13 0.09 -0.04 7.28 7.57 1c98A2 PHE 9 HE2 0.06 -0.03 0.01 -0.04 7.38 7.38 1c98A2 PHE 9 HZ -0.00 -0.02 -0.00 -0.04 7.32 7.26 1c98A2 MET 10 H 0.16 0.03 -0.36 -0.55 8.47 7.75 1c98A2 MET 10 HA 0.07 0.20 0.58 -0.75 4.52 4.62 1c98A2 MET 10 HB2 0.10 -0.04 -0.03 -0.04 2.15 2.14 1c98A2 MET 10 HB3 0.06 0.10 0.07 -0.04 2.03 2.21 1c98A2 MET 10 HG2 0.04 0.01 0.04 -0.04 2.63 2.67 1c98A2 MET 10 HG3 0.05 -0.02 -0.03 -0.04 2.56 2.52 1c98A2 MET 10 HE3 0.02 -0.00 0.02 -0.04 2.10 2.09