============================================================================= 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 4.166 -3.960 0.316 -99.200 -91.000 TRP6 4 1.020 4.480 -6.326 0.123 -99.200 -91.000 HIS 8 0.900 -4.079 -2.410 2.182 -99.200 -91.000 PHE 9 1.000 -8.691 -0.923 3.059 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c9aA1 GLY 1 HA2 0.03 -0.06 0.20 -0.51 4.01 3.66 1c9aA1 GLY 1 HA3 0.01 -0.01 0.12 -0.51 4.01 3.62 1c9aA1 ASN 2 H 0.06 0.17 0.05 -0.55 8.53 8.27 1c9aA1 ASN 2 HA 0.12 0.14 0.94 -0.75 4.76 5.20 1c9aA1 ASN 2 HB2 0.20 -0.15 0.04 -0.04 2.88 2.92 1c9aA1 ASN 2 HB3 0.14 0.11 0.02 -0.04 2.79 3.01 1c9aA1 ASN 2 HD21 0.11 -0.07 -0.02 -0.04 7.03 7.00 1c9aA1 ASN 2 HD22 0.07 0.05 0.04 -0.04 7.74 7.86 1c9aA1 LEU 3 H 0.13 0.20 0.19 -0.55 8.37 8.34 1c9aA1 LEU 3 HA 0.11 0.25 0.84 -0.75 4.35 4.80 1c9aA1 LEU 3 HB2 0.09 0.03 0.01 -0.04 1.64 1.73 1c9aA1 LEU 3 HB3 0.07 0.06 0.07 -0.04 1.64 1.80 1c9aA1 LEU 3 HG 0.03 0.03 -0.06 -0.04 1.64 1.59 1c9aA1 LEU 3 HD13 0.01 0.03 -0.04 -0.04 0.93 0.88 1c9aA1 LEU 3 HD23 0.04 0.01 -0.40 -0.04 0.89 0.50 1c9aA1 TRP 4 H 0.44 0.05 0.19 -0.55 7.97 8.10 1c9aA1 TRP 4 HA 0.04 0.20 0.79 -0.75 4.62 4.90 1c9aA1 TRP 4 HB2 0.03 0.09 0.11 -0.04 3.23 3.41 1c9aA1 TRP 4 HB3 0.02 0.01 0.10 -0.04 3.23 3.32 1c9aA1 TRP 4 HD1 0.03 -0.31 0.02 -0.04 7.22 6.92 1c9aA1 TRP 4 HE1 0.00 0.04 -0.04 -0.04 10.20 10.16 1c9aA1 TRP 4 HE3 0.01 0.01 0.00 -0.04 7.59 7.57 1c9aA1 TRP 4 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.39 1c9aA1 TRP 4 HZ3 -0.00 0.02 -0.01 -0.04 7.13 7.10 1c9aA1 TRP 4 HH2 -0.01 0.02 -0.01 -0.04 7.19 7.15 1c9aA1 ALA 5 H 0.50 0.00 -0.21 -0.55 8.40 8.15 1c9aA1 ALA 5 HA -0.20 0.17 0.45 -0.75 4.34 4.01 1c9aA1 ALA 5 HB3 0.23 0.03 0.03 -0.04 1.41 1.65 1c9aA1 THR 6 H 0.17 -0.08 -0.83 -0.55 8.28 6.99 1c9aA1 THR 6 HA 0.17 0.23 0.80 -0.75 4.39 4.83 1c9aA1 THR 6 HB 0.11 0.02 -0.06 -0.04 4.32 4.34 1c9aA1 THR 6 HG23 0.03 0.01 -0.16 -0.04 1.22 1.07 1c9aA1 GLY 7 H 0.11 0.16 -0.03 -0.55 8.43 8.13 1c9aA1 GLY 7 HA2 0.03 0.08 0.35 -0.51 4.01 3.96 1c9aA1 GLY 7 HA3 0.07 0.09 0.36 -0.51 4.01 4.02 1c9aA1 HIS 8 H 0.10 0.02 -0.97 -0.55 8.41 7.02 1c9aA1 HIS 8 HA -0.08 0.07 0.36 -0.75 4.63 4.23 1c9aA1 HIS 8 HB2 -0.21 0.00 0.01 -0.04 3.26 3.02 1c9aA1 HIS 8 HB3 -0.21 0.09 -0.03 -0.04 3.20 3.01 1c9aA1 HIS 8 HD2 -0.42 -0.01 -0.29 -0.04 6.97 6.21 1c9aA1 HIS 8 HE1 0.18 0.01 0.05 -0.04 7.75 7.95 1c9aA1 PHE 9 H -1.17 0.22 -0.11 -0.55 8.34 6.73 1c9aA1 PHE 9 HA -0.30 0.10 0.56 -0.75 4.62 4.23 1c9aA1 PHE 9 HB2 -1.52 -0.03 0.11 -0.04 3.15 1.66 1c9aA1 PHE 9 HB3 -0.35 0.02 -0.06 -0.04 3.06 2.63 1c9aA1 PHE 9 HD2 0.01 0.03 0.09 -0.04 7.28 7.36 1c9aA1 PHE 9 HE2 0.03 -0.01 0.01 -0.04 7.38 7.37 1c9aA1 PHE 9 HZ 0.02 -0.02 0.01 -0.04 7.32 7.29 1c9aA1 MET 10 H -0.10 0.27 -0.48 -0.55 8.47 7.62 1c9aA1 MET 10 HA -0.02 0.19 0.62 -0.75 4.52 4.55 1c9aA1 MET 10 HB2 -0.02 0.15 -0.18 -0.04 2.15 2.05 1c9aA1 MET 10 HB3 -0.00 -0.03 -0.02 -0.04 2.03 1.94 1c9aA1 MET 10 HG2 -0.01 -0.05 -0.08 -0.04 2.63 2.45 1c9aA1 MET 10 HG3 -0.02 0.01 -0.02 -0.04 2.56 2.49 1c9aA1 MET 10 HE3 -0.03 -0.02 -0.07 -0.04 2.10 1.94