============================================================================= 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 0.458 5.256 -10.484 -99.200 -91.000 TRP6 3 1.020 -0.483 5.678 -8.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A11 CYS 2 H -0.05 0.19 0.14 -0.55 8.50 8.24 1n09A11 CYS 2 HA -0.10 0.01 0.41 -0.75 4.58 4.15 1n09A11 CYS 2 HB2 -0.12 -0.03 -0.01 -0.04 2.97 2.77 1n09A11 CYS 2 HB3 -0.20 0.02 -0.11 -0.04 2.97 2.64 1n09A11 THR 3 H -0.17 0.77 0.34 -0.55 8.28 8.67 1n09A11 THR 3 HA -0.10 0.13 0.76 -0.75 4.39 4.43 1n09A11 THR 3 HB -0.02 0.03 -0.19 -0.04 4.32 4.09 1n09A11 THR 3 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.04 1n09A11 TRP 4 H 0.16 0.15 0.16 -0.55 7.97 7.90 1n09A11 TRP 4 HA 0.00 0.26 0.77 -0.75 4.62 4.89 1n09A11 TRP 4 HB2 0.00 -0.02 0.11 -0.04 3.23 3.28 1n09A11 TRP 4 HB3 0.00 0.03 -0.10 -0.04 3.23 3.11 1n09A11 TRP 4 HD1 0.00 -0.01 0.01 -0.04 7.22 7.18 1n09A11 TRP 4 HE1 0.00 0.01 -0.07 -0.04 10.20 10.11 1n09A11 TRP 4 HE3 0.00 0.03 -0.35 -0.04 7.59 7.23 1n09A11 TRP 4 HZ2 0.00 -0.00 -0.07 -0.04 7.44 7.32 1n09A11 TRP 4 HZ3 0.00 0.09 -0.19 -0.04 7.13 6.98 1n09A11 TRP 4 HH2 0.00 -0.00 -0.07 -0.04 7.19 7.08 1n09A11 GLU 5 H 0.15 0.86 0.25 -0.55 8.60 9.31 1n09A11 GLU 5 HA 0.08 0.14 0.80 -0.75 4.29 4.57 1n09A11 GLU 5 HB2 0.01 0.04 -0.20 -0.04 2.09 1.90 1n09A11 GLU 5 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 1n09A11 GLU 5 HG2 0.03 -0.04 -0.06 -0.04 2.34 2.23 1n09A11 GLU 5 HG3 0.03 0.03 -0.01 -0.04 2.34 2.35 1n09A11 GLY 6 H 0.10 0.24 0.03 -0.55 8.43 8.25 1n09A11 GLY 6 HA2 0.06 0.06 0.39 -0.51 4.01 4.00 1n09A11 GLY 6 HA3 0.06 0.07 0.42 -0.51 4.01 4.04 1n09A11 ASN 7 H 0.10 0.44 0.45 -0.55 8.53 8.98 1n09A11 ASN 7 HA 0.12 0.12 0.51 -0.75 4.76 4.76 1n09A11 ASN 7 HB2 0.07 0.00 0.04 -0.04 2.88 2.95 1n09A11 ASN 7 HB3 0.07 0.00 0.15 -0.04 2.79 2.97 1n09A11 ASN 7 HD21 0.03 0.01 0.08 -0.04 7.03 7.11 1n09A11 ASN 7 HD22 0.02 -0.02 -0.06 -0.04 7.74 7.64 1n09A11 LYS 8 H 0.15 0.38 0.15 -0.55 8.42 8.54 1n09A11 LYS 8 HA 0.11 0.18 0.74 -0.75 4.32 4.60 1n09A11 LYS 8 HB2 0.02 0.04 0.05 -0.04 1.87 1.95 1n09A11 LYS 8 HB3 -0.01 0.04 0.06 -0.04 1.79 1.84 1n09A11 LYS 8 HG2 0.04 0.06 -0.09 -0.04 1.46 1.43 1n09A11 LYS 8 HG3 0.06 -0.11 -0.12 -0.04 1.46 1.24 1n09A11 LYS 8 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 1n09A11 LYS 8 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1n09A11 LYS 8 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1n09A11 LYS 8 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1n09A11 LEU 9 H -0.15 0.19 0.17 -0.55 8.37 8.03 1n09A11 LEU 9 HA -0.64 0.22 0.81 -0.75 4.35 3.98 1n09A11 LEU 9 HB2 -0.95 0.01 -0.00 -0.04 1.64 0.66 1n09A11 LEU 9 HB3 -0.32 -0.02 0.16 -0.04 1.64 1.43 1n09A11 LEU 9 HG -0.35 0.02 -0.28 -0.04 1.64 0.99 1n09A11 LEU 9 HD13 -0.75 0.00 -0.15 -0.04 0.93 -0.01 1n09A11 LEU 9 HD23 -0.21 -0.00 -0.06 -0.04 0.89 0.57 1n09A11 THR 10 H -0.24 0.73 0.33 -0.55 8.28 8.55 1n09A11 THR 10 HA -0.10 0.14 0.84 -0.75 4.39 4.51 1n09A11 THR 10 HB -0.07 0.01 0.03 -0.04 4.32 4.25 1n09A11 THR 10 HG23 -0.04 0.02 -0.05 -0.04 1.22 1.10 1n09A11 CYS 11 H -0.07 0.23 0.06 -0.55 8.50 8.17 1n09A11 CYS 11 HA -0.08 0.19 0.70 -0.75 4.58 4.64 1n09A11 CYS 11 HB2 -0.06 0.02 0.06 -0.04 2.97 2.95 1n09A11 CYS 11 HB3 -0.05 0.06 0.06 -0.04 2.97 2.99