============================================================================= 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 -0.139 4.811 -10.355 -99.200 -91.000 TRP6 3 1.020 -1.159 4.873 -8.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A6 CYS 2 H -0.05 0.18 0.14 -0.55 8.50 8.22 1n09A6 CYS 2 HA -0.10 -0.03 0.33 -0.75 4.58 4.02 1n09A6 CYS 2 HB2 -0.13 -0.02 -0.03 -0.04 2.97 2.75 1n09A6 CYS 2 HB3 -0.25 -0.01 -0.16 -0.04 2.97 2.51 1n09A6 THR 3 H -0.15 0.80 0.31 -0.55 8.28 8.68 1n09A6 THR 3 HA -0.03 0.10 0.80 -0.75 4.39 4.51 1n09A6 THR 3 HB -0.04 0.02 0.07 -0.04 4.32 4.33 1n09A6 THR 3 HG23 0.03 0.01 -0.09 -0.04 1.22 1.13 1n09A6 TRP 4 H 0.16 0.16 0.15 -0.55 7.97 7.90 1n09A6 TRP 4 HA 0.00 0.15 0.76 -0.75 4.62 4.78 1n09A6 TRP 4 HB2 0.00 -0.03 0.16 -0.04 3.23 3.31 1n09A6 TRP 4 HB3 0.00 0.07 -0.08 -0.04 3.23 3.18 1n09A6 TRP 4 HD1 0.00 -0.01 -0.00 -0.04 7.22 7.16 1n09A6 TRP 4 HE1 0.00 -0.01 -0.06 -0.04 10.20 10.09 1n09A6 TRP 4 HE3 0.00 0.09 -0.47 -0.04 7.59 7.18 1n09A6 TRP 4 HZ2 0.00 -0.02 -0.08 -0.04 7.44 7.31 1n09A6 TRP 4 HZ3 0.00 0.12 -0.55 -0.04 7.13 6.67 1n09A6 TRP 4 HH2 0.00 -0.00 -0.10 -0.04 7.19 7.05 1n09A6 GLU 5 H 0.22 0.85 0.15 -0.55 8.60 9.27 1n09A6 GLU 5 HA 0.11 0.14 0.77 -0.75 4.29 4.55 1n09A6 GLU 5 HB2 0.04 0.02 -0.07 -0.04 2.09 2.04 1n09A6 GLU 5 HB3 0.07 -0.06 0.11 -0.04 1.99 2.07 1n09A6 GLU 5 HG2 0.04 0.04 0.00 -0.04 2.34 2.38 1n09A6 GLU 5 HG3 0.03 -0.00 -0.02 -0.04 2.34 2.30 1n09A6 GLY 6 H 0.16 0.29 -0.28 -0.55 8.43 8.06 1n09A6 GLY 6 HA2 0.05 0.06 0.33 -0.51 4.01 3.93 1n09A6 GLY 6 HA3 0.07 0.03 0.47 -0.51 4.01 4.07 1n09A6 ASN 7 H 0.12 0.29 0.39 -0.55 8.53 8.78 1n09A6 ASN 7 HA 0.04 0.14 0.58 -0.75 4.76 4.76 1n09A6 ASN 7 HB2 0.02 -0.04 0.02 -0.04 2.88 2.83 1n09A6 ASN 7 HB3 0.07 0.02 0.07 -0.04 2.79 2.91 1n09A6 ASN 7 HD21 0.12 0.02 0.25 -0.04 7.03 7.38 1n09A6 ASN 7 HD22 0.03 -0.01 0.06 -0.04 7.74 7.77 1n09A6 LYS 8 H 0.25 0.40 -0.03 -0.55 8.42 8.49 1n09A6 LYS 8 HA 0.16 0.13 0.75 -0.75 4.32 4.60 1n09A6 LYS 8 HB2 0.09 0.07 0.12 -0.04 1.87 2.10 1n09A6 LYS 8 HB3 0.03 0.05 -0.02 -0.04 1.79 1.81 1n09A6 LYS 8 HG2 0.06 0.03 0.07 -0.04 1.46 1.57 1n09A6 LYS 8 HG3 0.08 -0.03 -0.10 -0.04 1.46 1.36 1n09A6 LYS 8 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1n09A6 LYS 8 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 1n09A6 LYS 8 HE2 0.03 -0.00 0.00 -0.04 2.99 2.97 1n09A6 LYS 8 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 1n09A6 LEU 9 H -0.13 0.21 0.15 -0.55 8.37 8.06 1n09A6 LEU 9 HA -0.50 0.18 0.90 -0.75 4.35 4.17 1n09A6 LEU 9 HB2 -1.10 0.01 -0.08 -0.04 1.64 0.43 1n09A6 LEU 9 HB3 -0.39 -0.01 0.02 -0.04 1.64 1.22 1n09A6 LEU 9 HG -0.47 0.01 -0.19 -0.04 1.64 0.96 1n09A6 LEU 9 HD13 -1.53 0.01 -0.26 -0.04 0.93 -0.89 1n09A6 LEU 9 HD23 -0.37 -0.00 -0.12 -0.04 0.89 0.36 1n09A6 THR 10 H -0.22 0.78 0.30 -0.55 8.28 8.59 1n09A6 THR 10 HA -0.09 0.13 0.80 -0.75 4.39 4.47 1n09A6 THR 10 HB -0.05 0.02 0.08 -0.04 4.32 4.32 1n09A6 THR 10 HG23 -0.03 0.00 -0.05 -0.04 1.22 1.10 1n09A6 CYS 11 H -0.07 0.26 0.04 -0.55 8.50 8.18 1n09A6 CYS 11 HA -0.08 0.19 0.73 -0.75 4.58 4.66 1n09A6 CYS 11 HB2 -0.07 0.03 0.04 -0.04 2.97 2.92 1n09A6 CYS 11 HB3 -0.07 0.07 0.05 -0.04 2.97 2.98