============================================================================= 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 0.512 5.359 -9.939 -99.200 -91.000 TRP6 3 1.020 -0.681 5.333 -7.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A10 CYS 2 H -0.04 0.20 0.14 -0.55 8.50 8.26 1n09A10 CYS 2 HA -0.09 0.10 0.33 -0.75 4.58 4.16 1n09A10 CYS 2 HB2 -0.10 -0.01 -0.03 -0.04 2.97 2.78 1n09A10 CYS 2 HB3 -0.20 -0.04 -0.17 -0.04 2.97 2.52 1n09A10 THR 3 H -0.13 0.61 0.26 -0.55 8.28 8.48 1n09A10 THR 3 HA -0.00 0.12 0.75 -0.75 4.39 4.51 1n09A10 THR 3 HB -0.02 0.02 0.04 -0.04 4.32 4.32 1n09A10 THR 3 HG23 0.05 0.01 -0.07 -0.04 1.22 1.17 1n09A10 TRP 4 H 0.21 0.19 0.14 -0.55 7.97 7.97 1n09A10 TRP 4 HA 0.00 0.18 0.83 -0.75 4.62 4.87 1n09A10 TRP 4 HB2 0.00 -0.01 0.15 -0.04 3.23 3.33 1n09A10 TRP 4 HB3 0.00 0.02 -0.06 -0.04 3.23 3.15 1n09A10 TRP 4 HD1 0.00 0.01 -0.05 -0.04 7.22 7.14 1n09A10 TRP 4 HE1 0.00 0.01 -0.08 -0.04 10.20 10.09 1n09A10 TRP 4 HE3 0.00 0.06 -0.38 -0.04 7.59 7.23 1n09A10 TRP 4 HZ2 0.00 0.01 -0.07 -0.04 7.44 7.33 1n09A10 TRP 4 HZ3 0.00 0.05 -0.35 -0.04 7.13 6.79 1n09A10 TRP 4 HH2 0.00 0.02 -0.09 -0.04 7.19 7.08 1n09A10 GLU 5 H 0.21 0.85 0.26 -0.55 8.60 9.38 1n09A10 GLU 5 HA 0.11 0.13 0.84 -0.75 4.29 4.61 1n09A10 GLU 5 HB2 0.04 0.03 0.10 -0.04 2.09 2.21 1n09A10 GLU 5 HB3 0.05 0.00 0.04 -0.04 1.99 2.04 1n09A10 GLU 5 HG2 0.05 0.05 -0.13 -0.04 2.34 2.27 1n09A10 GLU 5 HG3 0.04 -0.07 -0.59 -0.04 2.34 1.68 1n09A10 GLY 6 H 0.11 0.25 0.03 -0.55 8.43 8.27 1n09A10 GLY 6 HA2 0.05 0.06 0.38 -0.51 4.01 3.99 1n09A10 GLY 6 HA3 0.06 0.07 0.31 -0.51 4.01 3.93 1n09A10 ASN 7 H 0.11 0.47 0.52 -0.55 8.53 9.08 1n09A10 ASN 7 HA 0.13 0.12 0.51 -0.75 4.76 4.76 1n09A10 ASN 7 HB2 0.07 -0.00 0.17 -0.04 2.88 3.07 1n09A10 ASN 7 HB3 0.05 0.04 -0.13 -0.04 2.79 2.72 1n09A10 ASN 7 HD21 0.04 -0.00 0.01 -0.04 7.03 7.04 1n09A10 ASN 7 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.70 1n09A10 LYS 8 H 0.18 0.38 0.14 -0.55 8.42 8.57 1n09A10 LYS 8 HA 0.14 0.16 0.73 -0.75 4.32 4.59 1n09A10 LYS 8 HB2 -0.02 0.05 0.10 -0.04 1.87 1.96 1n09A10 LYS 8 HB3 0.04 0.03 -0.02 -0.04 1.79 1.80 1n09A10 LYS 8 HG2 0.04 0.06 0.10 -0.04 1.46 1.63 1n09A10 LYS 8 HG3 -0.01 -0.05 -0.23 -0.04 1.46 1.13 1n09A10 LYS 8 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 1n09A10 LYS 8 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1n09A10 LYS 8 HE2 -0.05 -0.01 -0.13 -0.04 2.99 2.76 1n09A10 LYS 8 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 1n09A10 LEU 9 H -0.26 0.22 0.16 -0.55 8.37 7.94 1n09A10 LEU 9 HA -0.68 0.23 0.90 -0.75 4.35 4.05 1n09A10 LEU 9 HB2 -1.93 0.00 -0.01 -0.04 1.64 -0.34 1n09A10 LEU 9 HB3 -0.59 -0.00 0.09 -0.04 1.64 1.09 1n09A10 LEU 9 HG -0.48 -0.00 -0.28 -0.04 1.64 0.84 1n09A10 LEU 9 HD13 -1.17 0.01 -0.29 -0.04 0.93 -0.56 1n09A10 LEU 9 HD23 -0.37 0.00 -0.10 -0.04 0.89 0.38 1n09A10 THR 10 H -0.25 0.78 0.28 -0.55 8.28 8.54 1n09A10 THR 10 HA -0.11 0.13 0.89 -0.75 4.39 4.54 1n09A10 THR 10 HB -0.06 -0.02 0.12 -0.04 4.32 4.31 1n09A10 THR 10 HG23 -0.04 0.02 -0.03 -0.04 1.22 1.13 1n09A10 CYS 11 H -0.09 0.19 0.06 -0.55 8.50 8.11 1n09A10 CYS 11 HA -0.08 0.19 0.66 -0.75 4.58 4.60 1n09A10 CYS 11 HB2 -0.07 0.03 0.08 -0.04 2.97 2.97 1n09A10 CYS 11 HB3 -0.06 0.05 0.07 -0.04 2.97 2.99