============================================================================= 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 0.771 5.116 -9.962 -99.200 -91.000 TRP6 3 1.020 -0.320 5.462 -7.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A17 CYS 2 H -0.03 0.16 0.14 -0.55 8.50 8.23 1n09A17 CYS 2 HA -0.09 0.03 0.43 -0.75 4.58 4.20 1n09A17 CYS 2 HB2 -0.08 -0.04 -0.01 -0.04 2.97 2.80 1n09A17 CYS 2 HB3 -0.19 -0.01 -0.09 -0.04 2.97 2.63 1n09A17 THR 3 H -0.13 0.76 0.31 -0.55 8.28 8.67 1n09A17 THR 3 HA 0.03 0.09 0.79 -0.75 4.39 4.55 1n09A17 THR 3 HB 0.03 0.08 -0.01 -0.04 4.32 4.38 1n09A17 THR 3 HG23 0.01 0.01 -0.14 -0.04 1.22 1.06 1n09A17 TRP 4 H 0.26 0.16 0.17 -0.55 7.97 8.01 1n09A17 TRP 4 HA 0.00 0.09 0.83 -0.75 4.62 4.79 1n09A17 TRP 4 HB2 0.00 -0.01 0.11 -0.04 3.23 3.29 1n09A17 TRP 4 HB3 0.00 0.05 -0.02 -0.04 3.23 3.21 1n09A17 TRP 4 HD1 0.00 0.00 -0.00 -0.04 7.22 7.18 1n09A17 TRP 4 HE1 0.00 0.01 -0.06 -0.04 10.20 10.11 1n09A17 TRP 4 HE3 0.00 0.16 -0.30 -0.04 7.59 7.40 1n09A17 TRP 4 HZ2 0.00 0.00 -0.06 -0.04 7.44 7.34 1n09A17 TRP 4 HZ3 0.00 0.02 -0.25 -0.04 7.13 6.86 1n09A17 TRP 4 HH2 0.00 0.01 -0.08 -0.04 7.19 7.08 1n09A17 GLU 5 H 0.26 0.81 0.18 -0.55 8.60 9.30 1n09A17 GLU 5 HA 0.10 0.13 0.75 -0.75 4.29 4.52 1n09A17 GLU 5 HB2 0.05 -0.02 -0.03 -0.04 2.09 2.05 1n09A17 GLU 5 HB3 0.05 -0.01 0.06 -0.04 1.99 2.05 1n09A17 GLU 5 HG2 0.04 0.03 -0.07 -0.04 2.34 2.30 1n09A17 GLU 5 HG3 0.04 0.04 -0.59 -0.04 2.34 1.79 1n09A17 GLY 6 H 0.11 0.21 -0.02 -0.55 8.43 8.18 1n09A17 GLY 6 HA2 0.05 0.06 0.39 -0.51 4.01 3.99 1n09A17 GLY 6 HA3 0.06 0.06 0.40 -0.51 4.01 4.01 1n09A17 ASN 7 H 0.09 0.46 0.52 -0.55 8.53 9.05 1n09A17 ASN 7 HA 0.08 0.12 0.55 -0.75 4.76 4.77 1n09A17 ASN 7 HB2 0.04 -0.04 0.01 -0.04 2.88 2.85 1n09A17 ASN 7 HB3 0.05 0.03 0.07 -0.04 2.79 2.90 1n09A17 ASN 7 HD21 0.07 0.02 0.22 -0.04 7.03 7.29 1n09A17 ASN 7 HD22 0.04 -0.01 0.07 -0.04 7.74 7.80 1n09A17 LYS 8 H 0.16 0.30 -0.02 -0.55 8.42 8.31 1n09A17 LYS 8 HA 0.13 0.17 0.72 -0.75 4.32 4.59 1n09A17 LYS 8 HB2 0.00 0.01 0.13 -0.04 1.87 1.98 1n09A17 LYS 8 HB3 0.05 0.03 -0.11 -0.04 1.79 1.72 1n09A17 LYS 8 HG2 0.05 0.13 0.07 -0.04 1.46 1.68 1n09A17 LYS 8 HG3 0.01 -0.04 -0.29 -0.04 1.46 1.10 1n09A17 LYS 8 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.64 1n09A17 LYS 8 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 1n09A17 LYS 8 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1n09A17 LYS 8 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1n09A17 LEU 9 H -0.12 0.28 0.18 -0.55 8.37 8.17 1n09A17 LEU 9 HA -0.44 0.11 0.81 -0.75 4.35 4.09 1n09A17 LEU 9 HB2 -2.05 0.02 -0.11 -0.04 1.64 -0.55 1n09A17 LEU 9 HB3 -0.61 0.00 0.04 -0.04 1.64 1.03 1n09A17 LEU 9 HG -0.53 -0.01 -0.34 -0.04 1.64 0.71 1n09A17 LEU 9 HD13 -1.39 0.03 -0.25 -0.04 0.93 -0.72 1n09A17 LEU 9 HD23 -0.75 0.00 -0.11 -0.04 0.89 -0.00 1n09A17 THR 10 H -0.24 0.71 0.28 -0.55 8.28 8.48 1n09A17 THR 10 HA -0.13 0.13 0.82 -0.75 4.39 4.46 1n09A17 THR 10 HB -0.07 0.04 -0.08 -0.04 4.32 4.18 1n09A17 THR 10 HG23 -0.05 0.04 -0.03 -0.04 1.22 1.14 1n09A17 CYS 11 H -0.09 0.18 0.06 -0.55 8.50 8.10 1n09A17 CYS 11 HA -0.08 0.18 0.61 -0.75 4.58 4.54 1n09A17 CYS 11 HB2 -0.08 0.02 0.05 -0.04 2.97 2.92 1n09A17 CYS 11 HB3 -0.06 0.06 0.06 -0.04 2.97 2.99