============================================================================= 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 0.390 4.796 -9.740 -99.200 -91.000 TRP6 3 1.020 -0.652 4.876 -7.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A8 CYS 2 H -0.03 0.23 0.16 -0.55 8.50 8.32 1n09A8 CYS 2 HA -0.09 0.05 0.40 -0.75 4.58 4.18 1n09A8 CYS 2 HB2 -0.06 -0.03 0.02 -0.04 2.97 2.87 1n09A8 CYS 2 HB3 -0.17 -0.02 -0.13 -0.04 2.97 2.62 1n09A8 THR 3 H -0.15 0.82 0.31 -0.55 8.28 8.72 1n09A8 THR 3 HA 0.00 0.08 0.83 -0.75 4.39 4.55 1n09A8 THR 3 HB -0.04 -0.01 0.05 -0.04 4.32 4.27 1n09A8 THR 3 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.05 1n09A8 TRP 4 H 0.19 0.15 0.17 -0.55 7.97 7.93 1n09A8 TRP 4 HA 0.00 0.16 0.86 -0.75 4.62 4.88 1n09A8 TRP 4 HB2 0.00 -0.04 0.12 -0.04 3.23 3.27 1n09A8 TRP 4 HB3 0.00 0.10 -0.01 -0.04 3.23 3.28 1n09A8 TRP 4 HD1 0.00 -0.01 -0.01 -0.04 7.22 7.16 1n09A8 TRP 4 HE1 0.00 -0.00 -0.06 -0.04 10.20 10.10 1n09A8 TRP 4 HE3 0.00 0.18 -0.32 -0.04 7.59 7.41 1n09A8 TRP 4 HZ2 0.00 -0.01 -0.07 -0.04 7.44 7.32 1n09A8 TRP 4 HZ3 0.00 0.10 -0.35 -0.04 7.13 6.83 1n09A8 TRP 4 HH2 0.00 -0.00 -0.08 -0.04 7.19 7.06 1n09A8 GLU 5 H 0.25 0.90 0.13 -0.55 8.60 9.34 1n09A8 GLU 5 HA 0.10 0.11 0.69 -0.75 4.29 4.43 1n09A8 GLU 5 HB2 0.04 0.03 -0.06 -0.04 2.09 2.06 1n09A8 GLU 5 HB3 0.05 -0.03 0.08 -0.04 1.99 2.04 1n09A8 GLU 5 HG2 0.01 0.04 -0.50 -0.04 2.34 1.86 1n09A8 GLU 5 HG3 -0.00 -0.01 -0.16 -0.04 2.34 2.13 1n09A8 GLY 6 H 0.14 0.20 -0.07 -0.55 8.43 8.15 1n09A8 GLY 6 HA2 0.06 0.05 0.34 -0.51 4.01 3.96 1n09A8 GLY 6 HA3 0.07 0.02 0.53 -0.51 4.01 4.12 1n09A8 ASN 7 H 0.09 0.17 0.27 -0.55 8.53 8.51 1n09A8 ASN 7 HA 0.12 0.13 0.51 -0.75 4.76 4.76 1n09A8 ASN 7 HB2 0.06 0.01 0.15 -0.04 2.88 3.06 1n09A8 ASN 7 HB3 0.04 -0.04 0.09 -0.04 2.79 2.85 1n09A8 ASN 7 HD21 0.10 0.01 -0.03 -0.04 7.03 7.06 1n09A8 ASN 7 HD22 0.06 -0.01 -0.06 -0.04 7.74 7.69 1n09A8 LYS 8 H 0.22 0.37 -0.41 -0.55 8.42 8.05 1n09A8 LYS 8 HA 0.11 0.13 0.74 -0.75 4.32 4.54 1n09A8 LYS 8 HB2 0.06 -0.03 -0.01 -0.04 1.87 1.85 1n09A8 LYS 8 HB3 0.07 0.14 0.12 -0.04 1.79 2.09 1n09A8 LYS 8 HG2 -0.03 0.05 -0.20 -0.04 1.46 1.24 1n09A8 LYS 8 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 1n09A8 LYS 8 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.64 1n09A8 LYS 8 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1n09A8 LYS 8 HE2 -0.02 0.01 -0.09 -0.04 2.99 2.85 1n09A8 LYS 8 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1n09A8 LEU 9 H -0.17 0.21 0.17 -0.55 8.37 8.03 1n09A8 LEU 9 HA -0.64 0.15 0.91 -0.75 4.35 4.01 1n09A8 LEU 9 HB2 -2.02 0.02 -0.10 -0.04 1.64 -0.49 1n09A8 LEU 9 HB3 -0.56 -0.01 0.03 -0.04 1.64 1.06 1n09A8 LEU 9 HG -0.49 -0.00 -0.30 -0.04 1.64 0.80 1n09A8 LEU 9 HD13 -1.32 0.02 -0.23 -0.04 0.93 -0.64 1n09A8 LEU 9 HD23 -0.43 -0.00 -0.11 -0.04 0.89 0.31 1n09A8 THR 10 H -0.34 0.56 0.21 -0.55 8.28 8.16 1n09A8 THR 10 HA -0.13 0.13 0.85 -0.75 4.39 4.48 1n09A8 THR 10 HB -0.07 -0.00 0.01 -0.04 4.32 4.21 1n09A8 THR 10 HG23 -0.06 -0.01 -0.25 -0.04 1.22 0.85 1n09A8 CYS 11 H -0.10 0.31 0.05 -0.55 8.50 8.22 1n09A8 CYS 11 HA -0.08 0.18 0.63 -0.75 4.58 4.56 1n09A8 CYS 11 HB2 -0.09 0.02 -0.00 -0.04 2.97 2.86 1n09A8 CYS 11 HB3 -0.07 0.05 0.05 -0.04 2.97 2.96