============================================================================= 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 4.039 -4.121 0.275 -99.200 -91.000 TRP6 4 1.020 4.581 -6.341 -0.424 -99.200 -91.000 HIS 8 0.900 -4.086 -2.511 2.207 -99.200 -91.000 PHE 9 1.000 -8.393 -0.304 3.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c9aA16 GLY 1 HA2 -0.07 -0.01 0.19 -0.51 4.01 3.62 1c9aA16 GLY 1 HA3 -0.03 -0.03 0.17 -0.51 4.01 3.60 1c9aA16 ASN 2 H 0.00 0.18 0.05 -0.55 8.53 8.22 1c9aA16 ASN 2 HA -0.24 0.10 0.82 -0.75 4.76 4.69 1c9aA16 ASN 2 HB2 0.12 0.05 0.20 -0.04 2.88 3.20 1c9aA16 ASN 2 HB3 0.37 -0.07 0.03 -0.04 2.79 3.09 1c9aA16 ASN 2 HD21 0.34 -0.00 -0.01 -0.04 7.03 7.31 1c9aA16 ASN 2 HD22 0.20 0.03 -0.03 -0.04 7.74 7.90 1c9aA16 LEU 3 H -0.14 0.24 0.16 -0.55 8.37 8.09 1c9aA16 LEU 3 HA 0.08 0.23 0.76 -0.75 4.35 4.67 1c9aA16 LEU 3 HB2 0.02 0.08 0.03 -0.04 1.64 1.72 1c9aA16 LEU 3 HB3 -0.04 0.05 0.10 -0.04 1.64 1.71 1c9aA16 LEU 3 HG 0.09 -0.03 -0.36 -0.04 1.64 1.29 1c9aA16 LEU 3 HD13 0.07 -0.01 0.07 -0.04 0.93 1.02 1c9aA16 LEU 3 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 1c9aA16 TRP 4 H 0.17 0.10 0.07 -0.55 7.97 7.76 1c9aA16 TRP 4 HA 0.04 0.07 0.53 -0.75 4.62 4.51 1c9aA16 TRP 4 HB2 0.04 0.05 0.14 -0.04 3.23 3.42 1c9aA16 TRP 4 HB3 0.02 0.04 0.13 -0.04 3.23 3.38 1c9aA16 TRP 4 HD1 0.01 -0.11 -0.33 -0.04 7.22 6.75 1c9aA16 TRP 4 HE1 -0.01 0.03 -0.08 -0.04 10.20 10.11 1c9aA16 TRP 4 HE3 0.02 0.00 0.01 -0.04 7.59 7.58 1c9aA16 TRP 4 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.38 1c9aA16 TRP 4 HZ3 0.01 0.02 -0.00 -0.04 7.13 7.11 1c9aA16 TRP 4 HH2 0.00 0.02 -0.01 -0.04 7.19 7.16 1c9aA16 ALA 5 H 0.44 0.15 -1.05 -0.55 8.40 7.39 1c9aA16 ALA 5 HA -0.03 0.10 0.35 -0.75 4.34 4.01 1c9aA16 ALA 5 HB3 0.15 0.03 -0.00 -0.04 1.41 1.54 1c9aA16 THR 6 H 0.20 0.00 -0.77 -0.55 8.28 7.16 1c9aA16 THR 6 HA 0.15 0.22 0.85 -0.75 4.39 4.86 1c9aA16 THR 6 HB 0.11 0.10 0.05 -0.04 4.32 4.54 1c9aA16 THR 6 HG23 0.07 -0.01 -0.15 -0.04 1.22 1.08 1c9aA16 GLY 7 H 0.14 0.09 0.07 -0.55 8.43 8.19 1c9aA16 GLY 7 HA2 0.05 0.08 0.32 -0.51 4.01 3.95 1c9aA16 GLY 7 HA3 0.10 0.05 0.33 -0.51 4.01 3.98 1c9aA16 HIS 8 H 0.18 0.06 -0.95 -0.55 8.41 7.14 1c9aA16 HIS 8 HA -0.02 0.06 0.37 -0.75 4.63 4.29 1c9aA16 HIS 8 HB2 -0.09 -0.00 0.00 -0.04 3.26 3.13 1c9aA16 HIS 8 HB3 -0.14 0.09 -0.01 -0.04 3.20 3.09 1c9aA16 HIS 8 HD2 0.13 -0.02 -0.25 -0.04 6.97 6.78 1c9aA16 HIS 8 HE1 -0.45 0.01 0.07 -0.04 7.75 7.34 1c9aA16 PHE 9 H -1.03 0.29 -0.10 -0.55 8.34 6.95 1c9aA16 PHE 9 HA -0.42 0.03 0.38 -0.75 4.62 3.86 1c9aA16 PHE 9 HB2 -0.88 0.02 0.16 -0.04 3.15 2.42 1c9aA16 PHE 9 HB3 -0.27 0.01 -0.06 -0.04 3.06 2.69 1c9aA16 PHE 9 HD2 -0.13 -0.00 -0.01 -0.04 7.28 7.09 1c9aA16 PHE 9 HE2 0.04 -0.01 0.01 -0.04 7.38 7.37 1c9aA16 PHE 9 HZ 0.02 -0.02 0.01 -0.04 7.32 7.30 1c9aA16 MET 10 H -0.07 0.18 -1.02 -0.55 8.47 7.00 1c9aA16 MET 10 HA -0.07 0.17 0.63 -0.75 4.52 4.49 1c9aA16 MET 10 HB2 -0.00 -0.03 -0.06 -0.04 2.15 2.02 1c9aA16 MET 10 HB3 -0.00 -0.00 0.06 -0.04 2.03 2.04 1c9aA16 MET 10 HG2 -0.03 0.05 -0.01 -0.04 2.63 2.60 1c9aA16 MET 10 HG3 0.01 -0.03 -0.11 -0.04 2.56 2.38 1c9aA16 MET 10 HE3 -0.01 0.01 0.02 -0.04 2.10 2.07