============================================================================= 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 0.429 4.793 -10.035 -99.200 -91.000 TRP6 3 1.020 -0.569 4.853 -7.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A18 CYS 2 H -0.04 0.17 0.13 -0.55 8.50 8.20 1n09A18 CYS 2 HA -0.12 -0.02 0.40 -0.75 4.58 4.09 1n09A18 CYS 2 HB2 -0.10 -0.02 0.04 -0.04 2.97 2.84 1n09A18 CYS 2 HB3 -0.25 0.00 -0.12 -0.04 2.97 2.56 1n09A18 THR 3 H -0.16 0.84 0.32 -0.55 8.28 8.73 1n09A18 THR 3 HA -0.02 0.10 0.85 -0.75 4.39 4.56 1n09A18 THR 3 HB -0.05 -0.03 0.07 -0.04 4.32 4.27 1n09A18 THR 3 HG23 0.03 0.01 -0.12 -0.04 1.22 1.10 1n09A18 TRP 4 H 0.18 0.18 0.17 -0.55 7.97 7.95 1n09A18 TRP 4 HA 0.00 0.24 0.80 -0.75 4.62 4.90 1n09A18 TRP 4 HB2 0.00 -0.00 0.11 -0.04 3.23 3.30 1n09A18 TRP 4 HB3 0.00 -0.03 -0.13 -0.04 3.23 3.02 1n09A18 TRP 4 HD1 0.00 0.02 -0.03 -0.04 7.22 7.17 1n09A18 TRP 4 HE1 0.00 0.01 -0.08 -0.04 10.20 10.09 1n09A18 TRP 4 HE3 0.00 0.02 -0.49 -0.04 7.59 7.09 1n09A18 TRP 4 HZ2 0.00 -0.00 -0.08 -0.04 7.44 7.32 1n09A18 TRP 4 HZ3 0.00 0.21 -0.35 -0.04 7.13 6.95 1n09A18 TRP 4 HH2 0.00 0.01 -0.08 -0.04 7.19 7.08 1n09A18 GLU 5 H 0.28 0.83 0.20 -0.55 8.60 9.37 1n09A18 GLU 5 HA 0.11 0.17 0.80 -0.75 4.29 4.62 1n09A18 GLU 5 HB2 0.08 -0.03 0.19 -0.04 2.09 2.28 1n09A18 GLU 5 HB3 0.06 0.01 0.13 -0.04 1.99 2.15 1n09A18 GLU 5 HG2 0.05 0.07 -0.20 -0.04 2.34 2.22 1n09A18 GLU 5 HG3 0.04 0.06 -0.30 -0.04 2.34 2.09 1n09A18 GLY 6 H 0.13 0.25 -0.15 -0.55 8.43 8.11 1n09A18 GLY 6 HA2 0.02 0.06 0.35 -0.51 4.01 3.93 1n09A18 GLY 6 HA3 0.05 0.09 0.27 -0.51 4.01 3.91 1n09A18 ASN 7 H 0.13 0.57 0.18 -0.55 8.53 8.86 1n09A18 ASN 7 HA 0.04 0.13 0.54 -0.75 4.76 4.71 1n09A18 ASN 7 HB2 0.03 0.02 -0.14 -0.04 2.88 2.76 1n09A18 ASN 7 HB3 0.07 0.01 0.02 -0.04 2.79 2.84 1n09A18 ASN 7 HD21 0.13 -0.01 0.13 -0.04 7.03 7.24 1n09A18 ASN 7 HD22 0.05 -0.01 0.04 -0.04 7.74 7.78 1n09A18 LYS 8 H 0.21 0.19 0.10 -0.55 8.42 8.36 1n09A18 LYS 8 HA 0.17 0.15 0.70 -0.75 4.32 4.59 1n09A18 LYS 8 HB2 0.08 0.03 0.15 -0.04 1.87 2.09 1n09A18 LYS 8 HB3 0.03 0.07 -0.05 -0.04 1.79 1.80 1n09A18 LYS 8 HG2 0.04 0.02 0.01 -0.04 1.46 1.49 1n09A18 LYS 8 HG3 0.05 0.04 0.02 -0.04 1.46 1.52 1n09A18 LYS 8 HD2 0.09 0.07 -0.36 -0.04 1.69 1.46 1n09A18 LYS 8 HD3 0.08 -0.03 -0.03 -0.04 1.68 1.66 1n09A18 LYS 8 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 1n09A18 LYS 8 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 1n09A18 LEU 9 H -0.08 0.20 0.18 -0.55 8.37 8.12 1n09A18 LEU 9 HA -0.64 0.18 0.85 -0.75 4.35 3.98 1n09A18 LEU 9 HB2 -0.86 0.00 0.01 -0.04 1.64 0.75 1n09A18 LEU 9 HB3 -0.42 -0.00 0.02 -0.04 1.64 1.20 1n09A18 LEU 9 HG -2.18 -0.00 -0.13 -0.04 1.64 -0.72 1n09A18 LEU 9 HD13 -0.59 0.00 -0.08 -0.04 0.93 0.21 1n09A18 LEU 9 HD23 -0.46 0.02 -0.20 -0.04 0.89 0.20 1n09A18 THR 10 H -0.28 0.69 0.31 -0.55 8.28 8.46 1n09A18 THR 10 HA -0.11 0.14 0.80 -0.75 4.39 4.47 1n09A18 THR 10 HB -0.06 0.01 0.03 -0.04 4.32 4.26 1n09A18 THR 10 HG23 -0.04 -0.01 -0.16 -0.04 1.22 0.97 1n09A18 CYS 11 H -0.08 0.28 0.05 -0.55 8.50 8.20 1n09A18 CYS 11 HA -0.09 0.16 0.67 -0.75 4.58 4.57 1n09A18 CYS 11 HB2 -0.08 0.02 0.01 -0.04 2.97 2.88 1n09A18 CYS 11 HB3 -0.07 0.06 0.06 -0.04 2.97 2.97