============================================================================= 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 4.145 -4.084 0.492 -99.200 -91.000 TRP6 4 1.020 4.918 -6.283 -0.037 -99.200 -91.000 HIS 8 0.900 -4.030 -2.622 1.988 -99.200 -91.000 PHE 9 1.000 -8.308 -0.694 3.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c9aA10 GLY 1 HA2 -0.05 -0.02 0.14 -0.51 4.01 3.57 1c9aA10 GLY 1 HA3 -0.03 -0.01 0.12 -0.51 4.01 3.58 1c9aA10 ASN 2 H -0.00 0.13 0.06 -0.55 8.53 8.17 1c9aA10 ASN 2 HA -0.26 0.06 0.62 -0.75 4.76 4.42 1c9aA10 ASN 2 HB2 0.38 -0.05 0.05 -0.04 2.88 3.21 1c9aA10 ASN 2 HB3 0.13 0.05 0.09 -0.04 2.79 3.03 1c9aA10 ASN 2 HD21 0.13 0.02 0.04 -0.04 7.03 7.18 1c9aA10 ASN 2 HD22 0.07 0.03 0.05 -0.04 7.74 7.86 1c9aA10 LEU 3 H -0.16 0.27 0.26 -0.55 8.37 8.19 1c9aA10 LEU 3 HA 0.09 0.22 0.76 -0.75 4.35 4.67 1c9aA10 LEU 3 HB2 0.01 0.07 0.02 -0.04 1.64 1.70 1c9aA10 LEU 3 HB3 -0.04 0.10 0.12 -0.04 1.64 1.78 1c9aA10 LEU 3 HG 0.09 -0.04 -0.36 -0.04 1.64 1.29 1c9aA10 LEU 3 HD13 0.07 -0.01 0.07 -0.04 0.93 1.02 1c9aA10 LEU 3 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1c9aA10 TRP 4 H 0.14 0.11 0.10 -0.55 7.97 7.76 1c9aA10 TRP 4 HA 0.04 0.08 0.54 -0.75 4.62 4.52 1c9aA10 TRP 4 HB2 0.04 0.05 0.15 -0.04 3.23 3.43 1c9aA10 TRP 4 HB3 0.02 0.05 0.14 -0.04 3.23 3.40 1c9aA10 TRP 4 HD1 0.03 -0.12 -0.30 -0.04 7.22 6.78 1c9aA10 TRP 4 HE1 0.00 0.03 -0.07 -0.04 10.20 10.12 1c9aA10 TRP 4 HE3 0.02 0.01 0.01 -0.04 7.59 7.58 1c9aA10 TRP 4 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.38 1c9aA10 TRP 4 HZ3 0.01 0.02 -0.00 -0.04 7.13 7.11 1c9aA10 TRP 4 HH2 -0.00 0.02 -0.01 -0.04 7.19 7.15 1c9aA10 ALA 5 H 0.48 0.14 -1.03 -0.55 8.40 7.44 1c9aA10 ALA 5 HA 0.06 0.11 0.38 -0.75 4.34 4.13 1c9aA10 ALA 5 HB3 0.19 0.04 -0.03 -0.04 1.41 1.58 1c9aA10 THR 6 H 0.20 0.04 -0.72 -0.55 8.28 7.25 1c9aA10 THR 6 HA -0.01 0.21 0.85 -0.75 4.39 4.68 1c9aA10 THR 6 HB 0.10 0.13 0.07 -0.04 4.32 4.57 1c9aA10 THR 6 HG23 0.04 -0.01 -0.17 -0.04 1.22 1.04 1c9aA10 GLY 7 H 0.12 0.10 0.07 -0.55 8.43 8.18 1c9aA10 GLY 7 HA2 0.04 0.10 0.33 -0.51 4.01 3.96 1c9aA10 GLY 7 HA3 0.09 0.05 0.33 -0.51 4.01 3.97 1c9aA10 HIS 8 H 0.12 0.02 -0.95 -0.55 8.41 7.05 1c9aA10 HIS 8 HA 0.02 0.09 0.45 -0.75 4.63 4.43 1c9aA10 HIS 8 HB2 -0.05 0.01 0.01 -0.04 3.26 3.19 1c9aA10 HIS 8 HB3 -0.09 0.04 -0.01 -0.04 3.20 3.10 1c9aA10 HIS 8 HD2 0.19 -0.01 -0.35 -0.04 6.97 6.76 1c9aA10 HIS 8 HE1 -0.27 0.06 0.08 -0.04 7.75 7.57 1c9aA10 PHE 9 H -1.21 0.15 -0.06 -0.55 8.34 6.67 1c9aA10 PHE 9 HA -0.21 0.09 0.53 -0.75 4.62 4.27 1c9aA10 PHE 9 HB2 -1.40 -0.01 0.15 -0.04 3.15 1.84 1c9aA10 PHE 9 HB3 -0.31 0.01 -0.03 -0.04 3.06 2.69 1c9aA10 PHE 9 HD2 0.03 0.01 -0.04 -0.04 7.28 7.25 1c9aA10 PHE 9 HE2 0.05 -0.01 0.00 -0.04 7.38 7.38 1c9aA10 PHE 9 HZ 0.04 -0.02 0.01 -0.04 7.32 7.31 1c9aA10 MET 10 H -0.10 0.48 -0.44 -0.55 8.47 7.87 1c9aA10 MET 10 HA -0.07 0.18 0.62 -0.75 4.52 4.50 1c9aA10 MET 10 HB2 -0.02 0.11 -0.33 -0.04 2.15 1.86 1c9aA10 MET 10 HB3 -0.01 -0.03 -0.05 -0.04 2.03 1.90 1c9aA10 MET 10 HG2 -0.02 0.07 -0.11 -0.04 2.63 2.53 1c9aA10 MET 10 HG3 0.00 -0.06 -0.14 -0.04 2.56 2.32 1c9aA10 MET 10 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03