============================================================================= 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 0.556 4.970 -10.406 -99.200 -91.000 TRP6 3 1.020 -0.494 5.247 -8.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A12 CYS 2 H -0.04 0.15 0.15 -0.55 8.50 8.21 1n09A12 CYS 2 HA -0.10 0.01 0.40 -0.75 4.58 4.12 1n09A12 CYS 2 HB2 -0.10 -0.02 0.01 -0.04 2.97 2.81 1n09A12 CYS 2 HB3 -0.23 0.01 -0.09 -0.04 2.97 2.62 1n09A12 THR 3 H -0.16 0.72 0.35 -0.55 8.28 8.65 1n09A12 THR 3 HA -0.04 0.15 0.73 -0.75 4.39 4.47 1n09A12 THR 3 HB -0.01 0.04 -0.04 -0.04 4.32 4.26 1n09A12 THR 3 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.05 1n09A12 TRP 4 H 0.17 0.18 0.19 -0.55 7.97 7.96 1n09A12 TRP 4 HA 0.00 0.21 0.85 -0.75 4.62 4.93 1n09A12 TRP 4 HB2 0.00 -0.02 0.08 -0.04 3.23 3.26 1n09A12 TRP 4 HB3 0.00 0.01 -0.12 -0.04 3.23 3.08 1n09A12 TRP 4 HD1 0.00 0.00 -0.05 -0.04 7.22 7.13 1n09A12 TRP 4 HE1 0.00 0.01 -0.09 -0.04 10.20 10.08 1n09A12 TRP 4 HE3 0.00 0.06 -0.27 -0.04 7.59 7.34 1n09A12 TRP 4 HZ2 0.00 -0.00 -0.09 -0.04 7.44 7.31 1n09A12 TRP 4 HZ3 0.00 0.07 -0.32 -0.04 7.13 6.84 1n09A12 TRP 4 HH2 0.00 0.01 -0.10 -0.04 7.19 7.06 1n09A12 GLU 5 H 0.27 0.83 0.24 -0.55 8.60 9.40 1n09A12 GLU 5 HA 0.11 0.12 0.79 -0.75 4.29 4.56 1n09A12 GLU 5 HB2 0.06 -0.01 0.05 -0.04 2.09 2.15 1n09A12 GLU 5 HB3 0.05 0.01 0.01 -0.04 1.99 2.02 1n09A12 GLU 5 HG2 0.03 -0.04 -0.51 -0.04 2.34 1.77 1n09A12 GLU 5 HG3 0.02 -0.00 -0.15 -0.04 2.34 2.17 1n09A12 GLY 6 H 0.10 0.21 0.05 -0.55 8.43 8.24 1n09A12 GLY 6 HA2 0.05 0.06 0.39 -0.51 4.01 3.99 1n09A12 GLY 6 HA3 0.06 0.07 0.29 -0.51 4.01 3.91 1n09A12 ASN 7 H 0.11 0.47 0.58 -0.55 8.53 9.14 1n09A12 ASN 7 HA 0.10 0.11 0.45 -0.75 4.76 4.67 1n09A12 ASN 7 HB2 0.05 -0.05 -0.04 -0.04 2.88 2.81 1n09A12 ASN 7 HB3 0.07 -0.01 0.11 -0.04 2.79 2.93 1n09A12 ASN 7 HD21 0.02 0.47 0.18 -0.04 7.03 7.66 1n09A12 ASN 7 HD22 -0.00 -0.06 0.07 -0.04 7.74 7.71 1n09A12 LYS 8 H 0.21 0.43 0.18 -0.55 8.42 8.68 1n09A12 LYS 8 HA 0.13 0.14 0.78 -0.75 4.32 4.61 1n09A12 LYS 8 HB2 0.06 0.06 0.09 -0.04 1.87 2.04 1n09A12 LYS 8 HB3 0.01 0.05 0.08 -0.04 1.79 1.89 1n09A12 LYS 8 HG2 0.07 -0.11 -0.29 -0.04 1.46 1.09 1n09A12 LYS 8 HG3 0.04 0.01 -0.02 -0.04 1.46 1.44 1n09A12 LYS 8 HD2 0.03 -0.00 0.05 -0.04 1.69 1.72 1n09A12 LYS 8 HD3 0.07 0.14 -0.00 -0.04 1.68 1.85 1n09A12 LYS 8 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1n09A12 LYS 8 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 1n09A12 LEU 9 H -0.12 0.20 0.21 -0.55 8.37 8.12 1n09A12 LEU 9 HA -0.53 0.23 0.89 -0.75 4.35 4.19 1n09A12 LEU 9 HB2 -0.89 -0.01 -0.05 -0.04 1.64 0.65 1n09A12 LEU 9 HB3 -0.35 -0.01 0.03 -0.04 1.64 1.27 1n09A12 LEU 9 HG -0.48 0.02 -0.10 -0.04 1.64 1.04 1n09A12 LEU 9 HD13 -1.65 -0.01 -0.18 -0.04 0.93 -0.94 1n09A12 LEU 9 HD23 -0.36 -0.01 -0.10 -0.04 0.89 0.38 1n09A12 THR 10 H -0.26 0.70 0.32 -0.55 8.28 8.49 1n09A12 THR 10 HA -0.10 0.14 0.81 -0.75 4.39 4.48 1n09A12 THR 10 HB -0.06 0.03 0.01 -0.04 4.32 4.26 1n09A12 THR 10 HG23 -0.04 0.00 -0.21 -0.04 1.22 0.93 1n09A12 CYS 11 H -0.08 0.26 0.05 -0.55 8.50 8.18 1n09A12 CYS 11 HA -0.08 0.19 0.72 -0.75 4.58 4.66 1n09A12 CYS 11 HB2 -0.07 0.02 0.05 -0.04 2.97 2.93 1n09A12 CYS 11 HB3 -0.07 0.06 0.07 -0.04 2.97 2.99