============================================================================= 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 0.296 5.560 -10.186 -99.200 -91.000 TRP6 3 1.020 -0.705 5.574 -8.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A16 CYS 2 H -0.05 0.18 0.13 -0.55 8.50 8.22 1n09A16 CYS 2 HA -0.09 -0.06 0.27 -0.75 4.58 3.94 1n09A16 CYS 2 HB2 -0.12 -0.01 -0.06 -0.04 2.97 2.74 1n09A16 CYS 2 HB3 -0.20 -0.00 -0.19 -0.04 2.97 2.54 1n09A16 THR 3 H -0.16 0.72 0.22 -0.55 8.28 8.51 1n09A16 THR 3 HA -0.06 0.13 0.85 -0.75 4.39 4.56 1n09A16 THR 3 HB 0.01 0.02 -0.04 -0.04 4.32 4.26 1n09A16 THR 3 HG23 -0.02 0.02 -0.17 -0.04 1.22 1.01 1n09A16 TRP 4 H 0.13 0.18 0.12 -0.55 7.97 7.86 1n09A16 TRP 4 HA 0.00 0.24 0.87 -0.75 4.62 4.98 1n09A16 TRP 4 HB2 0.00 -0.01 0.18 -0.04 3.23 3.36 1n09A16 TRP 4 HB3 0.00 0.02 0.01 -0.04 3.23 3.22 1n09A16 TRP 4 HD1 0.00 0.00 -0.01 -0.04 7.22 7.17 1n09A16 TRP 4 HE1 0.00 0.01 -0.07 -0.04 10.20 10.10 1n09A16 TRP 4 HE3 0.00 0.05 -0.26 -0.04 7.59 7.34 1n09A16 TRP 4 HZ2 0.00 0.00 -0.07 -0.04 7.44 7.33 1n09A16 TRP 4 HZ3 0.00 0.03 -0.35 -0.04 7.13 6.77 1n09A16 TRP 4 HH2 0.00 0.01 -0.10 -0.04 7.19 7.06 1n09A16 GLU 5 H 0.10 0.77 0.26 -0.55 8.60 9.18 1n09A16 GLU 5 HA 0.08 0.14 0.68 -0.75 4.29 4.43 1n09A16 GLU 5 HB2 0.00 0.03 -0.06 -0.04 2.09 2.02 1n09A16 GLU 5 HB3 0.01 -0.04 0.12 -0.04 1.99 2.04 1n09A16 GLU 5 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.26 1n09A16 GLU 5 HG3 0.02 0.03 -0.01 -0.04 2.34 2.35 1n09A16 GLY 6 H 0.11 0.33 0.03 -0.55 8.43 8.36 1n09A16 GLY 6 HA2 0.06 0.06 0.38 -0.51 4.01 4.00 1n09A16 GLY 6 HA3 0.06 0.07 0.30 -0.51 4.01 3.93 1n09A16 ASN 7 H 0.11 0.56 0.44 -0.55 8.53 9.09 1n09A16 ASN 7 HA 0.12 0.11 0.43 -0.75 4.76 4.66 1n09A16 ASN 7 HB2 0.07 -0.01 0.17 -0.04 2.88 3.07 1n09A16 ASN 7 HB3 0.05 0.06 -0.07 -0.04 2.79 2.79 1n09A16 ASN 7 HD21 0.08 0.01 -0.22 -0.04 7.03 6.86 1n09A16 ASN 7 HD22 0.05 -0.02 -0.09 -0.04 7.74 7.64 1n09A16 LYS 8 H 0.20 0.26 0.01 -0.55 8.42 8.33 1n09A16 LYS 8 HA 0.12 0.16 0.75 -0.75 4.32 4.60 1n09A16 LYS 8 HB2 0.06 0.02 -0.08 -0.04 1.87 1.82 1n09A16 LYS 8 HB3 0.04 0.08 0.11 -0.04 1.79 1.97 1n09A16 LYS 8 HG2 -0.04 -0.01 -0.19 -0.04 1.46 1.18 1n09A16 LYS 8 HG3 0.00 0.02 0.06 -0.04 1.46 1.50 1n09A16 LYS 8 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 1n09A16 LYS 8 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1n09A16 LYS 8 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1n09A16 LYS 8 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.86 1n09A16 LEU 9 H -0.14 0.21 0.09 -0.55 8.37 7.98 1n09A16 LEU 9 HA -0.69 0.28 0.98 -0.75 4.35 4.17 1n09A16 LEU 9 HB2 -1.40 0.00 -0.03 -0.04 1.64 0.17 1n09A16 LEU 9 HB3 -0.43 -0.01 0.16 -0.04 1.64 1.33 1n09A16 LEU 9 HG -0.47 -0.01 -0.24 -0.04 1.64 0.87 1n09A16 LEU 9 HD13 -1.46 0.03 -0.25 -0.04 0.93 -0.79 1n09A16 LEU 9 HD23 -0.34 -0.00 -0.07 -0.04 0.89 0.43 1n09A16 THR 10 H -0.22 0.64 0.23 -0.55 8.28 8.38 1n09A16 THR 10 HA -0.10 0.14 0.81 -0.75 4.39 4.48 1n09A16 THR 10 HB -0.06 -0.01 0.08 -0.04 4.32 4.28 1n09A16 THR 10 HG23 -0.04 0.04 -0.03 -0.04 1.22 1.15 1n09A16 CYS 11 H -0.08 0.21 0.09 -0.55 8.50 8.18 1n09A16 CYS 11 HA -0.08 0.17 0.73 -0.75 4.58 4.64 1n09A16 CYS 11 HB2 -0.06 0.02 0.10 -0.04 2.97 2.99 1n09A16 CYS 11 HB3 -0.06 0.06 0.07 -0.04 2.97 3.01