============================================================================= 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 0.595 5.524 -9.114 -99.200 -91.000 TRP6 3 1.020 -0.795 5.370 -7.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A20 CYS 2 H -0.02 0.16 0.13 -0.55 8.50 8.23 1n09A20 CYS 2 HA -0.07 0.05 0.40 -0.75 4.58 4.21 1n09A20 CYS 2 HB2 -0.04 -0.02 0.01 -0.04 2.97 2.88 1n09A20 CYS 2 HB3 -0.12 -0.02 -0.16 -0.04 2.97 2.63 1n09A20 THR 3 H -0.09 0.77 0.30 -0.55 8.28 8.72 1n09A20 THR 3 HA 0.04 0.10 0.76 -0.75 4.39 4.54 1n09A20 THR 3 HB -0.01 -0.00 0.05 -0.04 4.32 4.32 1n09A20 THR 3 HG23 0.05 -0.01 -0.17 -0.04 1.22 1.05 1n09A20 TRP 4 H 0.23 0.20 0.14 -0.55 7.97 7.99 1n09A20 TRP 4 HA 0.00 0.22 0.90 -0.75 4.62 4.98 1n09A20 TRP 4 HB2 0.00 -0.02 0.15 -0.04 3.23 3.31 1n09A20 TRP 4 HB3 0.00 0.03 -0.08 -0.04 3.23 3.14 1n09A20 TRP 4 HD1 0.00 -0.00 -0.05 -0.04 7.22 7.13 1n09A20 TRP 4 HE1 0.00 0.01 -0.06 -0.04 10.20 10.10 1n09A20 TRP 4 HE3 0.00 0.09 -0.38 -0.04 7.59 7.26 1n09A20 TRP 4 HZ2 0.00 -0.00 -0.05 -0.04 7.44 7.35 1n09A20 TRP 4 HZ3 0.00 0.21 -0.16 -0.04 7.13 7.14 1n09A20 TRP 4 HH2 0.00 0.01 -0.03 -0.04 7.19 7.13 1n09A20 GLU 5 H 0.20 0.76 0.31 -0.55 8.60 9.32 1n09A20 GLU 5 HA 0.12 0.13 0.73 -0.75 4.29 4.52 1n09A20 GLU 5 HB2 0.05 -0.01 0.02 -0.04 2.09 2.11 1n09A20 GLU 5 HB3 0.07 0.07 -0.18 -0.04 1.99 1.91 1n09A20 GLU 5 HG2 0.03 0.04 -0.11 -0.04 2.34 2.26 1n09A20 GLU 5 HG3 0.04 -0.04 -0.06 -0.04 2.34 2.24 1n09A20 GLY 6 H 0.07 0.19 0.10 -0.55 8.43 8.24 1n09A20 GLY 6 HA2 0.05 0.06 0.39 -0.51 4.01 4.00 1n09A20 GLY 6 HA3 0.06 0.05 0.49 -0.51 4.01 4.10 1n09A20 ASN 7 H 0.11 0.31 0.47 -0.55 8.53 8.88 1n09A20 ASN 7 HA 0.12 0.12 0.51 -0.75 4.76 4.76 1n09A20 ASN 7 HB2 0.06 -0.01 -0.20 -0.04 2.88 2.69 1n09A20 ASN 7 HB3 0.08 -0.00 0.01 -0.04 2.79 2.83 1n09A20 ASN 7 HD21 0.14 0.01 0.24 -0.04 7.03 7.37 1n09A20 ASN 7 HD22 0.06 -0.01 0.07 -0.04 7.74 7.81 1n09A20 LYS 8 H 0.19 0.47 0.29 -0.55 8.42 8.81 1n09A20 LYS 8 HA 0.13 0.15 0.75 -0.75 4.32 4.60 1n09A20 LYS 8 HB2 -0.04 0.00 0.12 -0.04 1.87 1.91 1n09A20 LYS 8 HB3 0.05 -0.00 -0.11 -0.04 1.79 1.68 1n09A20 LYS 8 HG2 -0.03 0.00 -0.32 -0.04 1.46 1.07 1n09A20 LYS 8 HG3 -0.02 0.03 -0.06 -0.04 1.46 1.36 1n09A20 LYS 8 HD2 0.02 0.00 0.00 -0.04 1.69 1.68 1n09A20 LYS 8 HD3 0.06 -0.07 0.19 -0.04 1.68 1.81 1n09A20 LYS 8 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 1n09A20 LYS 8 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 1n09A20 LEU 9 H -0.36 0.20 0.18 -0.55 8.37 7.84 1n09A20 LEU 9 HA -0.65 0.19 0.88 -0.75 4.35 4.02 1n09A20 LEU 9 HB2 -1.90 0.01 0.00 -0.04 1.64 -0.29 1n09A20 LEU 9 HB3 -0.61 -0.00 0.15 -0.04 1.64 1.14 1n09A20 LEU 9 HG -0.42 -0.02 -0.28 -0.04 1.64 0.88 1n09A20 LEU 9 HD13 -0.89 0.02 -0.21 -0.04 0.93 -0.20 1n09A20 LEU 9 HD23 -0.36 0.00 -0.06 -0.04 0.89 0.42 1n09A20 THR 10 H -0.21 0.83 0.34 -0.55 8.28 8.69 1n09A20 THR 10 HA -0.11 0.11 0.85 -0.75 4.39 4.49 1n09A20 THR 10 HB -0.06 0.04 0.17 -0.04 4.32 4.43 1n09A20 THR 10 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.05 1n09A20 CYS 11 H -0.09 0.26 0.03 -0.55 8.50 8.16 1n09A20 CYS 11 HA -0.07 0.20 0.68 -0.75 4.58 4.65 1n09A20 CYS 11 HB2 -0.08 0.03 0.04 -0.04 2.97 2.92 1n09A20 CYS 11 HB3 -0.06 0.05 0.06 -0.04 2.97 2.99