============================================================================= 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 0.526 4.822 -10.185 -99.200 -91.000 TRP6 3 1.020 -0.562 5.139 -8.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A15 CYS 2 H -0.04 0.18 0.16 -0.55 8.50 8.26 1n09A15 CYS 2 HA -0.09 -0.01 0.40 -0.75 4.58 4.13 1n09A15 CYS 2 HB2 -0.13 -0.03 -0.05 -0.04 2.97 2.72 1n09A15 CYS 2 HB3 -0.21 0.03 -0.06 -0.04 2.97 2.69 1n09A15 THR 3 H -0.17 0.70 0.36 -0.55 8.28 8.63 1n09A15 THR 3 HA -0.00 0.15 0.70 -0.75 4.39 4.48 1n09A15 THR 3 HB 0.03 -0.03 0.14 -0.04 4.32 4.42 1n09A15 THR 3 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 1n09A15 TRP 4 H 0.17 0.24 0.20 -0.55 7.97 8.03 1n09A15 TRP 4 HA 0.00 0.21 0.94 -0.75 4.62 5.02 1n09A15 TRP 4 HB2 0.00 -0.02 0.08 -0.04 3.23 3.25 1n09A15 TRP 4 HB3 0.00 0.00 -0.09 -0.04 3.23 3.11 1n09A15 TRP 4 HD1 0.00 -0.02 -0.12 -0.04 7.22 7.04 1n09A15 TRP 4 HE1 0.00 0.01 -0.10 -0.04 10.20 10.07 1n09A15 TRP 4 HE3 0.00 0.07 -0.32 -0.04 7.59 7.30 1n09A15 TRP 4 HZ2 0.00 -0.00 -0.08 -0.04 7.44 7.32 1n09A15 TRP 4 HZ3 0.00 0.04 -0.35 -0.04 7.13 6.78 1n09A15 TRP 4 HH2 0.00 0.01 -0.10 -0.04 7.19 7.06 1n09A15 GLU 5 H 0.24 0.90 0.18 -0.55 8.60 9.38 1n09A15 GLU 5 HA 0.11 0.15 0.79 -0.75 4.29 4.58 1n09A15 GLU 5 HB2 0.05 -0.02 0.05 -0.04 2.09 2.13 1n09A15 GLU 5 HB3 0.05 0.02 0.07 -0.04 1.99 2.09 1n09A15 GLU 5 HG2 0.02 0.02 -0.11 -0.04 2.34 2.22 1n09A15 GLU 5 HG3 0.04 0.06 -0.09 -0.04 2.34 2.31 1n09A15 GLY 6 H 0.12 0.23 0.00 -0.55 8.43 8.23 1n09A15 GLY 6 HA2 0.05 0.06 0.38 -0.51 4.01 3.99 1n09A15 GLY 6 HA3 0.06 0.07 0.20 -0.51 4.01 3.83 1n09A15 ASN 7 H 0.12 0.56 0.61 -0.55 8.53 9.27 1n09A15 ASN 7 HA 0.11 0.11 0.49 -0.75 4.76 4.72 1n09A15 ASN 7 HB2 0.05 0.02 -0.10 -0.04 2.88 2.80 1n09A15 ASN 7 HB3 0.07 -0.00 0.05 -0.04 2.79 2.86 1n09A15 ASN 7 HD21 0.10 0.01 0.26 -0.04 7.03 7.36 1n09A15 ASN 7 HD22 0.06 -0.01 0.08 -0.04 7.74 7.82 1n09A15 LYS 8 H 0.22 0.29 0.07 -0.55 8.42 8.44 1n09A15 LYS 8 HA 0.11 0.15 0.78 -0.75 4.32 4.61 1n09A15 LYS 8 HB2 0.06 0.02 -0.06 -0.04 1.87 1.85 1n09A15 LYS 8 HB3 0.06 0.05 0.10 -0.04 1.79 1.95 1n09A15 LYS 8 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1n09A15 LYS 8 HG3 -0.05 0.10 -0.12 -0.04 1.46 1.34 1n09A15 LYS 8 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 1n09A15 LYS 8 HD3 -0.02 0.01 0.05 -0.04 1.68 1.68 1n09A15 LYS 8 HE2 -0.07 0.04 0.19 -0.04 2.99 3.11 1n09A15 LYS 8 HE3 0.02 0.07 0.21 -0.04 2.99 3.25 1n09A15 LEU 9 H -0.18 0.26 0.20 -0.55 8.37 8.10 1n09A15 LEU 9 HA -0.65 0.22 0.97 -0.75 4.35 4.13 1n09A15 LEU 9 HB2 -2.09 0.00 -0.02 -0.04 1.64 -0.51 1n09A15 LEU 9 HB3 -0.59 -0.02 0.12 -0.04 1.64 1.10 1n09A15 LEU 9 HG -0.63 0.12 0.01 -0.04 1.64 1.11 1n09A15 LEU 9 HD13 -0.99 -0.01 -0.08 -0.04 0.93 -0.19 1n09A15 LEU 9 HD23 -0.29 -0.02 -0.15 -0.04 0.89 0.39 1n09A15 THR 10 H -0.28 0.58 0.22 -0.55 8.28 8.24 1n09A15 THR 10 HA -0.12 0.16 0.81 -0.75 4.39 4.48 1n09A15 THR 10 HB -0.07 -0.04 -0.06 -0.04 4.32 4.11 1n09A15 THR 10 HG23 -0.05 0.01 -0.06 -0.04 1.22 1.08 1n09A15 CYS 11 H -0.08 0.26 0.06 -0.55 8.50 8.19 1n09A15 CYS 11 HA -0.08 0.19 0.67 -0.75 4.58 4.61 1n09A15 CYS 11 HB2 -0.07 0.02 0.05 -0.04 2.97 2.93 1n09A15 CYS 11 HB3 -0.06 0.06 0.05 -0.04 2.97 2.98