============================================================================= 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 -4.952 -1.031 3.867 -99.200 -91.000 TRP6 4 1.020 -6.940 0.176 3.431 -99.200 -91.000 HIS 8 0.900 4.286 -4.842 3.176 -99.200 -91.000 PHE 9 1.000 5.131 -3.832 -1.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c98A16 GLY 1 HA2 0.05 0.00 0.18 -0.51 4.01 3.73 1c98A16 GLY 1 HA3 0.02 0.01 0.13 -0.51 4.01 3.67 1c98A16 ASN 2 H 0.07 0.30 0.01 -0.55 8.53 8.36 1c98A16 ASN 2 HA 0.24 0.18 0.88 -0.75 4.76 5.30 1c98A16 ASN 2 HB2 0.04 0.08 0.19 -0.04 2.88 3.15 1c98A16 ASN 2 HB3 0.13 -0.21 0.18 -0.04 2.79 2.85 1c98A16 ASN 2 HD21 -0.65 -0.09 0.05 -0.04 7.03 6.30 1c98A16 ASN 2 HD22 -0.57 0.05 -0.00 -0.04 7.74 7.18 1c98A16 LEU 3 H 0.31 0.38 -0.06 -0.55 8.37 8.45 1c98A16 LEU 3 HA 0.12 0.09 0.29 -0.75 4.35 4.10 1c98A16 LEU 3 HB2 0.13 -0.00 0.12 -0.04 1.64 1.85 1c98A16 LEU 3 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 1c98A16 LEU 3 HG 0.08 0.01 0.01 -0.04 1.64 1.70 1c98A16 LEU 3 HD13 0.09 0.02 -0.01 -0.04 0.93 0.99 1c98A16 LEU 3 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1c98A16 TRP 4 H 0.67 0.01 -0.61 -0.55 7.97 7.49 1c98A16 TRP 4 HA 0.00 0.08 0.27 -0.75 4.62 4.21 1c98A16 TRP 4 HB2 -0.01 -0.10 -0.02 -0.04 3.23 3.07 1c98A16 TRP 4 HB3 -0.02 0.05 0.05 -0.04 3.23 3.26 1c98A16 TRP 4 HD1 -0.02 0.02 -0.04 -0.04 7.22 7.14 1c98A16 TRP 4 HE1 -0.01 0.03 -0.01 -0.04 10.20 10.17 1c98A16 TRP 4 HE3 0.00 -0.18 0.08 -0.04 7.59 7.45 1c98A16 TRP 4 HZ2 -0.00 0.02 0.01 -0.04 7.44 7.42 1c98A16 TRP 4 HZ3 0.00 0.04 0.06 -0.04 7.13 7.19 1c98A16 TRP 4 HH2 -0.00 0.02 0.02 -0.04 7.19 7.19 1c98A16 ALA 5 H 0.30 0.24 -0.07 -0.55 8.40 8.32 1c98A16 ALA 5 HA -0.02 0.01 0.38 -0.75 4.34 3.95 1c98A16 ALA 5 HB3 0.09 0.07 0.10 -0.04 1.41 1.63 1c98A16 THR 6 H 0.14 0.64 -0.70 -0.55 8.28 7.81 1c98A16 THR 6 HA 0.21 -0.00 0.49 -0.75 4.39 4.34 1c98A16 THR 6 HB 0.06 0.04 0.08 -0.04 4.32 4.46 1c98A16 THR 6 HG23 0.08 -0.03 0.08 -0.04 1.22 1.32 1c98A16 GLY 7 H 0.06 1.04 -0.06 -0.55 8.43 8.92 1c98A16 GLY 7 HA2 0.01 0.13 0.85 -0.51 4.01 4.49 1c98A16 GLY 7 HA3 -0.03 0.01 0.31 -0.51 4.01 3.80 1c98A16 HIS 8 H 0.06 0.23 -0.15 -0.55 8.41 8.00 1c98A16 HIS 8 HA -0.08 0.14 0.60 -0.75 4.63 4.53 1c98A16 HIS 8 HB2 -0.12 -0.04 0.02 -0.04 3.26 3.08 1c98A16 HIS 8 HB3 -0.36 0.06 0.17 -0.04 3.20 3.03 1c98A16 HIS 8 HD2 -0.08 -0.02 0.01 -0.04 6.97 6.82 1c98A16 HIS 8 HE1 -0.10 -0.01 -0.03 -0.04 7.75 7.57 1c98A16 PHE 9 H 0.09 0.20 -0.11 -0.55 8.34 7.97 1c98A16 PHE 9 HA 0.08 0.11 0.56 -0.75 4.62 4.62 1c98A16 PHE 9 HB2 0.08 0.03 0.12 -0.04 3.15 3.33 1c98A16 PHE 9 HB3 0.06 -0.00 -0.01 -0.04 3.06 3.06 1c98A16 PHE 9 HD2 0.11 0.05 0.02 -0.04 7.28 7.42 1c98A16 PHE 9 HE2 0.07 -0.03 -0.01 -0.04 7.38 7.37 1c98A16 PHE 9 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 1c98A16 MET 10 H 0.14 0.09 -0.34 -0.55 8.47 7.81 1c98A16 MET 10 HA 0.06 0.19 0.59 -0.75 4.52 4.61 1c98A16 MET 10 HB2 0.07 0.16 0.09 -0.04 2.15 2.43 1c98A16 MET 10 HB3 0.03 -0.01 0.06 -0.04 2.03 2.07 1c98A16 MET 10 HG2 0.04 -0.02 -0.01 -0.04 2.63 2.60 1c98A16 MET 10 HG3 0.06 0.06 -0.11 -0.04 2.56 2.53 1c98A16 MET 10 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.04