============================================================================= 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 -4.447 -1.537 3.708 -99.200 -91.000 TRP6 4 1.020 -6.557 -0.503 3.427 -99.200 -91.000 HIS 8 0.900 3.719 -4.605 3.512 -99.200 -91.000 PHE 9 1.000 4.493 -4.266 -1.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c98A19 GLY 1 HA2 0.03 0.01 0.14 -0.51 4.01 3.68 1c98A19 GLY 1 HA3 0.05 -0.07 0.18 -0.51 4.01 3.66 1c98A19 ASN 2 H 0.08 0.16 0.01 -0.55 8.53 8.23 1c98A19 ASN 2 HA 0.25 0.21 0.88 -0.75 4.76 5.35 1c98A19 ASN 2 HB2 0.06 0.05 0.18 -0.04 2.88 3.14 1c98A19 ASN 2 HB3 0.15 -0.20 0.18 -0.04 2.79 2.88 1c98A19 ASN 2 HD21 -0.64 -0.09 0.05 -0.04 7.03 6.30 1c98A19 ASN 2 HD22 -0.57 0.06 -0.00 -0.04 7.74 7.19 1c98A19 LEU 3 H 0.31 0.42 -0.06 -0.55 8.37 8.50 1c98A19 LEU 3 HA 0.12 0.08 0.29 -0.75 4.35 4.09 1c98A19 LEU 3 HB2 0.13 0.00 0.12 -0.04 1.64 1.85 1c98A19 LEU 3 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 1c98A19 LEU 3 HG 0.07 -0.00 0.02 -0.04 1.64 1.69 1c98A19 LEU 3 HD13 0.11 0.02 -0.02 -0.04 0.93 1.00 1c98A19 LEU 3 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1c98A19 TRP 4 H 0.66 0.03 -0.61 -0.55 7.97 7.50 1c98A19 TRP 4 HA 0.00 0.09 0.27 -0.75 4.62 4.23 1c98A19 TRP 4 HB2 -0.00 -0.10 -0.02 -0.04 3.23 3.07 1c98A19 TRP 4 HB3 -0.03 0.05 0.05 -0.04 3.23 3.25 1c98A19 TRP 4 HD1 -0.03 0.01 -0.04 -0.04 7.22 7.13 1c98A19 TRP 4 HE1 -0.01 0.03 -0.01 -0.04 10.20 10.17 1c98A19 TRP 4 HE3 0.00 -0.18 0.08 -0.04 7.59 7.45 1c98A19 TRP 4 HZ2 -0.00 0.02 0.00 -0.04 7.44 7.42 1c98A19 TRP 4 HZ3 0.00 0.05 0.06 -0.04 7.13 7.20 1c98A19 TRP 4 HH2 -0.00 0.02 0.02 -0.04 7.19 7.19 1c98A19 ALA 5 H 0.31 0.25 -0.07 -0.55 8.40 8.35 1c98A19 ALA 5 HA -0.05 0.00 0.39 -0.75 4.34 3.93 1c98A19 ALA 5 HB3 0.25 0.03 0.10 -0.04 1.41 1.75 1c98A19 THR 6 H 0.16 0.68 -0.69 -0.55 8.28 7.88 1c98A19 THR 6 HA 0.17 -0.00 0.50 -0.75 4.39 4.30 1c98A19 THR 6 HB 0.06 0.05 0.08 -0.04 4.32 4.47 1c98A19 THR 6 HG23 0.06 -0.02 0.09 -0.04 1.22 1.30 1c98A19 GLY 7 H 0.08 0.79 -0.07 -0.55 8.43 8.68 1c98A19 GLY 7 HA2 0.02 0.16 0.90 -0.51 4.01 4.59 1c98A19 GLY 7 HA3 -0.02 0.01 0.28 -0.51 4.01 3.77 1c98A19 HIS 8 H 0.09 0.12 0.01 -0.55 8.41 8.09 1c98A19 HIS 8 HA -0.09 0.15 0.60 -0.75 4.63 4.54 1c98A19 HIS 8 HB2 -0.09 -0.02 -0.02 -0.04 3.26 3.10 1c98A19 HIS 8 HB3 -0.31 -0.07 0.09 -0.04 3.20 2.87 1c98A19 HIS 8 HD2 -0.07 -0.02 -0.01 -0.04 6.97 6.82 1c98A19 HIS 8 HE1 -0.15 -0.01 -0.02 -0.04 7.75 7.53 1c98A19 PHE 9 H 0.15 0.23 -0.08 -0.55 8.34 8.09 1c98A19 PHE 9 HA 0.14 0.12 0.63 -0.75 4.62 4.75 1c98A19 PHE 9 HB2 0.09 0.13 0.21 -0.04 3.15 3.54 1c98A19 PHE 9 HB3 0.07 -0.01 -0.00 -0.04 3.06 3.08 1c98A19 PHE 9 HD2 0.11 0.11 0.06 -0.04 7.28 7.51 1c98A19 PHE 9 HE2 0.05 -0.03 0.01 -0.04 7.38 7.37 1c98A19 PHE 9 HZ -0.02 -0.02 -0.00 -0.04 7.32 7.24 1c98A19 MET 10 H 0.21 0.11 -0.17 -0.55 8.47 8.07 1c98A19 MET 10 HA 0.08 0.21 0.58 -0.75 4.52 4.64 1c98A19 MET 10 HB2 0.11 -0.00 0.05 -0.04 2.15 2.26 1c98A19 MET 10 HB3 0.05 0.03 0.06 -0.04 2.03 2.13 1c98A19 MET 10 HG2 0.05 -0.02 -0.02 -0.04 2.63 2.60 1c98A19 MET 10 HG3 0.04 0.01 0.00 -0.04 2.56 2.58 1c98A19 MET 10 HE3 0.05 0.00 -0.01 -0.04 2.10 2.10