============================================================================= 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 0.328 5.217 -9.425 -99.200 -91.000 TRP6 3 1.020 -1.028 5.366 -7.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A5 CYS 2 H -0.01 0.17 0.14 -0.55 8.50 8.25 1n09A5 CYS 2 HA -0.06 -0.05 0.33 -0.75 4.58 4.05 1n09A5 CYS 2 HB2 -0.05 -0.01 -0.03 -0.04 2.97 2.83 1n09A5 CYS 2 HB3 -0.14 0.00 -0.11 -0.04 2.97 2.69 1n09A5 THR 3 H -0.10 0.70 0.30 -0.55 8.28 8.63 1n09A5 THR 3 HA 0.06 0.10 0.75 -0.75 4.39 4.55 1n09A5 THR 3 HB 0.04 -0.00 -0.10 -0.04 4.32 4.23 1n09A5 THR 3 HG23 0.02 0.00 -0.17 -0.04 1.22 1.03 1n09A5 TRP 4 H 0.26 0.20 0.12 -0.55 7.97 8.00 1n09A5 TRP 4 HA 0.00 0.25 0.85 -0.75 4.62 4.97 1n09A5 TRP 4 HB2 0.00 -0.01 0.13 -0.04 3.23 3.31 1n09A5 TRP 4 HB3 0.00 0.03 -0.10 -0.04 3.23 3.11 1n09A5 TRP 4 HD1 0.00 -0.00 -0.10 -0.04 7.22 7.08 1n09A5 TRP 4 HE1 0.00 0.01 -0.10 -0.04 10.20 10.07 1n09A5 TRP 4 HE3 0.00 -0.00 -0.45 -0.04 7.59 7.10 1n09A5 TRP 4 HZ2 0.00 0.00 -0.07 -0.04 7.44 7.33 1n09A5 TRP 4 HZ3 0.00 0.16 -0.31 -0.04 7.13 6.94 1n09A5 TRP 4 HH2 0.00 0.02 -0.07 -0.04 7.19 7.10 1n09A5 GLU 5 H 0.14 0.75 0.22 -0.55 8.60 9.16 1n09A5 GLU 5 HA 0.10 0.12 0.81 -0.75 4.29 4.56 1n09A5 GLU 5 HB2 0.04 0.01 0.14 -0.04 2.09 2.24 1n09A5 GLU 5 HB3 0.04 0.02 0.04 -0.04 1.99 2.04 1n09A5 GLU 5 HG2 0.02 -0.02 -0.19 -0.04 2.34 2.11 1n09A5 GLU 5 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 1n09A5 GLY 6 H 0.09 0.25 0.06 -0.55 8.43 8.29 1n09A5 GLY 6 HA2 0.05 0.05 0.38 -0.51 4.01 3.99 1n09A5 GLY 6 HA3 0.06 0.06 0.41 -0.51 4.01 4.03 1n09A5 ASN 7 H 0.13 0.44 0.38 -0.55 8.53 8.94 1n09A5 ASN 7 HA 0.16 0.12 0.52 -0.75 4.76 4.80 1n09A5 ASN 7 HB2 0.09 -0.00 0.16 -0.04 2.88 3.08 1n09A5 ASN 7 HB3 0.05 0.06 -0.16 -0.04 2.79 2.71 1n09A5 ASN 7 HD21 0.10 0.00 -0.03 -0.04 7.03 7.05 1n09A5 ASN 7 HD22 0.06 -0.01 -0.06 -0.04 7.74 7.69 1n09A5 LYS 8 H 0.25 0.34 0.08 -0.55 8.42 8.53 1n09A5 LYS 8 HA 0.14 0.15 0.72 -0.75 4.32 4.57 1n09A5 LYS 8 HB2 -0.03 0.02 0.06 -0.04 1.87 1.88 1n09A5 LYS 8 HB3 0.06 0.06 -0.07 -0.04 1.79 1.80 1n09A5 LYS 8 HG2 0.06 -0.02 0.05 -0.04 1.46 1.52 1n09A5 LYS 8 HG3 0.03 -0.06 -0.02 -0.04 1.46 1.37 1n09A5 LYS 8 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1n09A5 LYS 8 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1n09A5 LYS 8 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1n09A5 LYS 8 HE3 -0.03 -0.07 -0.20 -0.04 2.99 2.65 1n09A5 LEU 9 H -0.38 0.18 0.14 -0.55 8.37 7.76 1n09A5 LEU 9 HA -0.71 0.23 0.88 -0.75 4.35 4.00 1n09A5 LEU 9 HB2 -1.27 -0.01 0.05 -0.04 1.64 0.38 1n09A5 LEU 9 HB3 -0.47 -0.01 0.16 -0.04 1.64 1.28 1n09A5 LEU 9 HG -0.39 0.00 -0.22 -0.04 1.64 0.99 1n09A5 LEU 9 HD13 -0.95 0.03 -0.18 -0.04 0.93 -0.22 1n09A5 LEU 9 HD23 -0.29 -0.00 -0.06 -0.04 0.89 0.49 1n09A5 THR 10 H -0.21 0.84 0.42 -0.55 8.28 8.78 1n09A5 THR 10 HA -0.10 0.12 0.82 -0.75 4.39 4.48 1n09A5 THR 10 HB -0.04 -0.03 0.08 -0.04 4.32 4.28 1n09A5 THR 10 HG23 -0.03 0.00 -0.05 -0.04 1.22 1.10 1n09A5 CYS 11 H -0.07 0.25 0.05 -0.55 8.50 8.18 1n09A5 CYS 11 HA -0.06 0.17 0.72 -0.75 4.58 4.65 1n09A5 CYS 11 HB2 -0.06 0.03 0.06 -0.04 2.97 2.95 1n09A5 CYS 11 HB3 -0.05 0.06 0.06 -0.04 2.97 2.99