============================================================================= 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 3.888 -4.160 0.244 -99.200 -91.000 TRP6 4 1.020 4.202 -6.500 -0.134 -99.200 -91.000 HIS 8 0.900 -3.969 -2.301 2.293 -99.200 -91.000 PHE 9 1.000 -8.664 -1.178 2.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c9aA20 GLY 1 HA2 -0.06 -0.00 0.13 -0.51 4.01 3.56 1c9aA20 GLY 1 HA3 -0.03 -0.06 0.19 -0.51 4.01 3.60 1c9aA20 ASN 2 H -0.01 0.14 0.06 -0.55 8.53 8.17 1c9aA20 ASN 2 HA -0.25 0.06 0.64 -0.75 4.76 4.45 1c9aA20 ASN 2 HB2 0.35 -0.05 0.05 -0.04 2.88 3.19 1c9aA20 ASN 2 HB3 0.10 0.05 0.09 -0.04 2.79 2.99 1c9aA20 ASN 2 HD21 0.16 -0.02 0.05 -0.04 7.03 7.18 1c9aA20 ASN 2 HD22 0.08 0.04 0.07 -0.04 7.74 7.88 1c9aA20 LEU 3 H -0.11 0.27 0.25 -0.55 8.37 8.23 1c9aA20 LEU 3 HA 0.10 0.23 0.79 -0.75 4.35 4.71 1c9aA20 LEU 3 HB2 0.03 0.07 0.02 -0.04 1.64 1.72 1c9aA20 LEU 3 HB3 -0.01 0.10 0.11 -0.04 1.64 1.80 1c9aA20 LEU 3 HG 0.10 -0.04 -0.36 -0.04 1.64 1.30 1c9aA20 LEU 3 HD13 0.08 -0.01 0.07 -0.04 0.93 1.02 1c9aA20 LEU 3 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 1c9aA20 TRP 4 H 0.20 0.11 0.10 -0.55 7.97 7.83 1c9aA20 TRP 4 HA 0.05 0.06 0.52 -0.75 4.62 4.50 1c9aA20 TRP 4 HB2 0.05 0.06 0.12 -0.04 3.23 3.41 1c9aA20 TRP 4 HB3 0.03 0.05 0.13 -0.04 3.23 3.40 1c9aA20 TRP 4 HD1 0.02 -0.16 -0.28 -0.04 7.22 6.76 1c9aA20 TRP 4 HE1 0.00 0.03 -0.07 -0.04 10.20 10.12 1c9aA20 TRP 4 HE3 0.02 0.01 -0.00 -0.04 7.59 7.58 1c9aA20 TRP 4 HZ2 -0.00 0.01 -0.03 -0.04 7.44 7.38 1c9aA20 TRP 4 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.11 1c9aA20 TRP 4 HH2 0.00 0.02 -0.02 -0.04 7.19 7.15 1c9aA20 ALA 5 H 0.48 0.13 -0.99 -0.55 8.40 7.47 1c9aA20 ALA 5 HA -0.03 0.09 0.31 -0.75 4.34 3.96 1c9aA20 ALA 5 HB3 0.17 0.03 -0.01 -0.04 1.41 1.56 1c9aA20 THR 6 H 0.20 0.07 -0.68 -0.55 8.28 7.32 1c9aA20 THR 6 HA 0.15 0.21 0.85 -0.75 4.39 4.84 1c9aA20 THR 6 HB 0.11 0.08 0.06 -0.04 4.32 4.53 1c9aA20 THR 6 HG23 0.05 -0.01 -0.17 -0.04 1.22 1.06 1c9aA20 GLY 7 H 0.15 0.11 0.10 -0.55 8.43 8.24 1c9aA20 GLY 7 HA2 0.05 0.09 0.33 -0.51 4.01 3.98 1c9aA20 GLY 7 HA3 0.12 0.05 0.33 -0.51 4.01 4.00 1c9aA20 HIS 8 H 0.18 0.09 -0.93 -0.55 8.41 7.21 1c9aA20 HIS 8 HA 0.00 0.06 0.39 -0.75 4.63 4.32 1c9aA20 HIS 8 HB2 -0.09 -0.01 0.01 -0.04 3.26 3.14 1c9aA20 HIS 8 HB3 -0.14 0.13 0.01 -0.04 3.20 3.16 1c9aA20 HIS 8 HD2 0.21 -0.01 -0.26 -0.04 6.97 6.86 1c9aA20 HIS 8 HE1 -0.25 0.01 0.06 -0.04 7.75 7.53 1c9aA20 PHE 9 H -1.06 0.23 -0.07 -0.55 8.34 6.88 1c9aA20 PHE 9 HA -0.31 0.11 0.60 -0.75 4.62 4.26 1c9aA20 PHE 9 HB2 -1.56 -0.02 0.12 -0.04 3.15 1.64 1c9aA20 PHE 9 HB3 -0.34 0.01 -0.05 -0.04 3.06 2.64 1c9aA20 PHE 9 HD2 -0.04 0.00 -0.06 -0.04 7.28 7.14 1c9aA20 PHE 9 HE2 0.03 -0.01 0.00 -0.04 7.38 7.36 1c9aA20 PHE 9 HZ 0.02 -0.02 0.01 -0.04 7.32 7.29 1c9aA20 MET 10 H -0.11 0.37 -0.36 -0.55 8.47 7.83 1c9aA20 MET 10 HA -0.06 0.19 0.63 -0.75 4.52 4.53 1c9aA20 MET 10 HB2 -0.01 0.15 -0.22 -0.04 2.15 2.03 1c9aA20 MET 10 HB3 0.00 -0.04 -0.04 -0.04 2.03 1.91 1c9aA20 MET 10 HG2 0.01 -0.03 -0.05 -0.04 2.63 2.51 1c9aA20 MET 10 HG3 -0.01 0.07 -0.07 -0.04 2.56 2.51 1c9aA20 MET 10 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.04