============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 3 1.040 0.352 4.906 -9.915 -99.200 -91.000 TRP6 3 1.020 -0.577 5.135 -7.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A14 CYS 2 H -0.04 0.19 0.15 -0.55 8.50 8.25 1n09A14 CYS 2 HA -0.11 -0.03 0.37 -0.75 4.58 4.06 1n09A14 CYS 2 HB2 -0.12 -0.02 -0.01 -0.04 2.97 2.78 1n09A14 CYS 2 HB3 -0.25 0.00 -0.13 -0.04 2.97 2.55 1n09A14 THR 3 H -0.15 0.85 0.32 -0.55 8.28 8.75 1n09A14 THR 3 HA 0.00 0.09 0.82 -0.75 4.39 4.54 1n09A14 THR 3 HB -0.03 -0.01 0.01 -0.04 4.32 4.25 1n09A14 THR 3 HG23 0.03 -0.00 -0.21 -0.04 1.22 1.00 1n09A14 TRP 4 H 0.22 0.18 0.15 -0.55 7.97 7.97 1n09A14 TRP 4 HA 0.00 0.16 0.76 -0.75 4.62 4.78 1n09A14 TRP 4 HB2 0.00 -0.03 0.16 -0.04 3.23 3.31 1n09A14 TRP 4 HB3 0.00 0.16 -0.08 -0.04 3.23 3.27 1n09A14 TRP 4 HD1 0.00 -0.00 -0.00 -0.04 7.22 7.18 1n09A14 TRP 4 HE1 0.00 0.00 -0.06 -0.04 10.20 10.10 1n09A14 TRP 4 HE3 0.00 0.07 -0.59 -0.04 7.59 7.03 1n09A14 TRP 4 HZ2 0.00 -0.01 -0.06 -0.04 7.44 7.33 1n09A14 TRP 4 HZ3 0.00 0.10 -0.27 -0.04 7.13 6.93 1n09A14 TRP 4 HH2 0.00 0.00 -0.06 -0.04 7.19 7.09 1n09A14 GLU 5 H 0.19 0.81 0.17 -0.55 8.60 9.22 1n09A14 GLU 5 HA 0.10 0.12 0.79 -0.75 4.29 4.55 1n09A14 GLU 5 HB2 0.06 0.02 0.14 -0.04 2.09 2.28 1n09A14 GLU 5 HB3 0.05 -0.02 0.10 -0.04 1.99 2.08 1n09A14 GLU 5 HG2 0.04 -0.01 -0.35 -0.04 2.34 1.97 1n09A14 GLU 5 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.24 1n09A14 GLY 6 H 0.12 0.31 -0.19 -0.55 8.43 8.13 1n09A14 GLY 6 HA2 0.04 0.06 0.31 -0.51 4.01 3.91 1n09A14 GLY 6 HA3 0.06 0.03 0.55 -0.51 4.01 4.14 1n09A14 ASN 7 H 0.08 0.21 0.24 -0.55 8.53 8.52 1n09A14 ASN 7 HA 0.04 0.15 0.55 -0.75 4.76 4.75 1n09A14 ASN 7 HB2 0.06 0.02 0.08 -0.04 2.88 2.99 1n09A14 ASN 7 HB3 0.04 0.01 0.12 -0.04 2.79 2.93 1n09A14 ASN 7 HD21 -0.04 0.02 -0.01 -0.04 7.03 6.96 1n09A14 ASN 7 HD22 -0.03 -0.00 -0.05 -0.04 7.74 7.62 1n09A14 LYS 8 H 0.22 0.29 -0.22 -0.55 8.42 8.16 1n09A14 LYS 8 HA 0.18 0.12 0.74 -0.75 4.32 4.60 1n09A14 LYS 8 HB2 0.08 0.08 0.11 -0.04 1.87 2.11 1n09A14 LYS 8 HB3 0.04 0.06 -0.03 -0.04 1.79 1.82 1n09A14 LYS 8 HG2 0.04 0.01 -0.00 -0.04 1.46 1.47 1n09A14 LYS 8 HG3 0.06 0.03 -0.00 -0.04 1.46 1.51 1n09A14 LYS 8 HD2 0.08 0.07 -0.36 -0.04 1.69 1.44 1n09A14 LYS 8 HD3 0.07 -0.04 -0.04 -0.04 1.68 1.63 1n09A14 LYS 8 HE2 0.04 0.01 -0.01 -0.04 2.99 2.98 1n09A14 LYS 8 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 1n09A14 LEU 9 H -0.08 0.17 0.13 -0.55 8.37 8.06 1n09A14 LEU 9 HA -0.53 0.14 0.79 -0.75 4.35 4.00 1n09A14 LEU 9 HB2 -1.49 0.01 -0.03 -0.04 1.64 0.09 1n09A14 LEU 9 HB3 -0.44 -0.01 0.06 -0.04 1.64 1.21 1n09A14 LEU 9 HG -0.47 0.02 -0.32 -0.04 1.64 0.83 1n09A14 LEU 9 HD13 -1.45 0.01 -0.24 -0.04 0.93 -0.80 1n09A14 LEU 9 HD23 -0.41 -0.00 -0.11 -0.04 0.89 0.33 1n09A14 THR 10 H -0.24 0.74 0.33 -0.55 8.28 8.56 1n09A14 THR 10 HA -0.11 0.14 0.80 -0.75 4.39 4.47 1n09A14 THR 10 HB -0.05 0.00 0.07 -0.04 4.32 4.30 1n09A14 THR 10 HG23 -0.03 0.02 -0.20 -0.04 1.22 0.97 1n09A14 CYS 11 H -0.08 0.27 0.05 -0.55 8.50 8.20 1n09A14 CYS 11 HA -0.08 0.17 0.70 -0.75 4.58 4.61 1n09A14 CYS 11 HB2 -0.08 0.02 0.01 -0.04 2.97 2.88 1n09A14 CYS 11 HB3 -0.07 0.06 0.04 -0.04 2.97 2.96