============================================================================= 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 0.073 5.028 -10.581 -99.200 -91.000 TRP6 3 1.020 -0.555 5.604 -8.338 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A2 CYS 2 H -0.06 0.18 0.12 -0.55 8.50 8.19 1n09A2 CYS 2 HA -0.10 0.06 0.41 -0.75 4.58 4.20 1n09A2 CYS 2 HB2 -0.11 -0.03 0.06 -0.04 2.97 2.85 1n09A2 CYS 2 HB3 -0.19 0.01 -0.12 -0.04 2.97 2.63 1n09A2 THR 3 H -0.14 0.79 0.34 -0.55 8.28 8.72 1n09A2 THR 3 HA -0.16 0.14 0.72 -0.75 4.39 4.34 1n09A2 THR 3 HB -0.02 0.03 -0.12 -0.04 4.32 4.17 1n09A2 THR 3 HG23 0.01 0.07 -0.04 -0.04 1.22 1.22 1n09A2 TRP 4 H 0.17 0.15 0.18 -0.55 7.97 7.93 1n09A2 TRP 4 HA 0.00 0.16 0.92 -0.75 4.62 4.95 1n09A2 TRP 4 HB2 0.00 -0.02 0.05 -0.04 3.23 3.21 1n09A2 TRP 4 HB3 0.00 0.06 -0.08 -0.04 3.23 3.16 1n09A2 TRP 4 HD1 0.00 -0.01 0.01 -0.04 7.22 7.18 1n09A2 TRP 4 HE1 0.00 0.01 -0.05 -0.04 10.20 10.12 1n09A2 TRP 4 HE3 0.00 0.09 -0.54 -0.04 7.59 7.11 1n09A2 TRP 4 HZ2 0.00 0.00 -0.06 -0.04 7.44 7.34 1n09A2 TRP 4 HZ3 0.00 -0.01 -0.21 -0.04 7.13 6.87 1n09A2 TRP 4 HH2 0.00 0.00 -0.07 -0.04 7.19 7.09 1n09A2 GLU 5 H 0.28 0.83 0.12 -0.55 8.60 9.29 1n09A2 GLU 5 HA 0.10 0.12 0.76 -0.75 4.29 4.52 1n09A2 GLU 5 HB2 0.06 0.02 -0.23 -0.04 2.09 1.91 1n09A2 GLU 5 HB3 0.08 0.00 0.06 -0.04 1.99 2.09 1n09A2 GLU 5 HG2 0.05 -0.03 -0.03 -0.04 2.34 2.28 1n09A2 GLU 5 HG3 0.05 0.03 0.03 -0.04 2.34 2.40 1n09A2 GLY 6 H 0.10 0.21 -0.06 -0.55 8.43 8.13 1n09A2 GLY 6 HA2 0.02 0.05 0.37 -0.51 4.01 3.94 1n09A2 GLY 6 HA3 0.04 0.06 0.47 -0.51 4.01 4.06 1n09A2 ASN 7 H 0.07 0.38 0.42 -0.55 8.53 8.85 1n09A2 ASN 7 HA 0.01 0.14 0.61 -0.75 4.76 4.76 1n09A2 ASN 7 HB2 0.01 -0.04 -0.01 -0.04 2.88 2.80 1n09A2 ASN 7 HB3 0.04 0.03 0.05 -0.04 2.79 2.87 1n09A2 ASN 7 HD21 0.04 0.01 0.21 -0.04 7.03 7.26 1n09A2 ASN 7 HD22 0.01 -0.01 0.07 -0.04 7.74 7.77 1n09A2 LYS 8 H 0.17 0.32 -0.04 -0.55 8.42 8.32 1n09A2 LYS 8 HA 0.22 0.14 0.68 -0.75 4.32 4.60 1n09A2 LYS 8 HB2 0.07 0.04 0.13 -0.04 1.87 2.07 1n09A2 LYS 8 HB3 0.08 0.01 -0.07 -0.04 1.79 1.77 1n09A2 LYS 8 HG2 0.08 0.11 0.10 -0.04 1.46 1.71 1n09A2 LYS 8 HG3 0.06 0.05 -0.26 -0.04 1.46 1.27 1n09A2 LYS 8 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 1n09A2 LYS 8 HD3 0.03 0.02 -0.00 -0.04 1.68 1.69 1n09A2 LYS 8 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 1n09A2 LYS 8 HE3 0.04 -0.00 0.01 -0.04 2.99 3.00 1n09A2 LEU 9 H 0.08 0.16 0.13 -0.55 8.37 8.19 1n09A2 LEU 9 HA -0.34 0.13 0.80 -0.75 4.35 4.19 1n09A2 LEU 9 HB2 -0.62 -0.01 0.05 -0.04 1.64 1.02 1n09A2 LEU 9 HB3 -0.24 -0.01 0.05 -0.04 1.64 1.41 1n09A2 LEU 9 HG -0.42 0.04 -0.11 -0.04 1.64 1.10 1n09A2 LEU 9 HD13 -1.56 0.02 -0.18 -0.04 0.93 -0.84 1n09A2 LEU 9 HD23 -0.35 -0.01 -0.08 -0.04 0.89 0.42 1n09A2 THR 10 H -0.20 0.86 0.32 -0.55 8.28 8.71 1n09A2 THR 10 HA -0.05 0.10 0.79 -0.75 4.39 4.48 1n09A2 THR 10 HB -0.02 0.01 -0.17 -0.04 4.32 4.10 1n09A2 THR 10 HG23 -0.01 -0.00 -0.14 -0.04 1.22 1.02 1n09A2 CYS 11 H -0.05 0.28 0.04 -0.55 8.50 8.22 1n09A2 CYS 11 HA -0.06 0.19 0.64 -0.75 4.58 4.60 1n09A2 CYS 11 HB2 -0.06 0.02 0.04 -0.04 2.97 2.93 1n09A2 CYS 11 HB3 -0.05 0.05 0.06 -0.04 2.97 2.99