============================================================================= 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 0.366 5.273 -9.958 -99.200 -91.000 TRP6 3 1.020 -0.943 5.192 -7.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A9 CYS 2 H -0.03 0.16 0.14 -0.55 8.50 8.21 1n09A9 CYS 2 HA -0.07 0.01 0.28 -0.75 4.58 4.05 1n09A9 CYS 2 HB2 -0.10 -0.01 -0.06 -0.04 2.97 2.75 1n09A9 CYS 2 HB3 -0.18 -0.03 -0.14 -0.04 2.97 2.58 1n09A9 THR 3 H -0.11 0.45 0.15 -0.55 8.28 8.22 1n09A9 THR 3 HA 0.03 0.14 0.69 -0.75 4.39 4.50 1n09A9 THR 3 HB 0.05 -0.02 0.05 -0.04 4.32 4.36 1n09A9 THR 3 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 1n09A9 TRP 4 H 0.22 0.25 0.14 -0.55 7.97 8.02 1n09A9 TRP 4 HA 0.00 0.14 0.89 -0.75 4.62 4.89 1n09A9 TRP 4 HB2 0.00 -0.01 0.10 -0.04 3.23 3.28 1n09A9 TRP 4 HB3 0.00 0.04 -0.07 -0.04 3.23 3.16 1n09A9 TRP 4 HD1 0.00 0.00 -0.10 -0.04 7.22 7.08 1n09A9 TRP 4 HE1 0.00 0.01 -0.08 -0.04 10.20 10.09 1n09A9 TRP 4 HE3 0.00 0.06 -0.37 -0.04 7.59 7.24 1n09A9 TRP 4 HZ2 0.00 0.01 -0.07 -0.04 7.44 7.34 1n09A9 TRP 4 HZ3 0.00 0.02 -0.43 -0.04 7.13 6.68 1n09A9 TRP 4 HH2 0.00 0.02 -0.10 -0.04 7.19 7.07 1n09A9 GLU 5 H 0.27 0.77 0.20 -0.55 8.60 9.29 1n09A9 GLU 5 HA 0.11 0.13 0.84 -0.75 4.29 4.62 1n09A9 GLU 5 HB2 0.07 -0.01 -0.16 -0.04 2.09 1.94 1n09A9 GLU 5 HB3 0.07 0.04 0.08 -0.04 1.99 2.13 1n09A9 GLU 5 HG2 0.04 0.00 -0.04 -0.04 2.34 2.30 1n09A9 GLU 5 HG3 0.05 -0.02 -0.12 -0.04 2.34 2.21 1n09A9 GLY 6 H 0.09 0.23 0.07 -0.55 8.43 8.27 1n09A9 GLY 6 HA2 0.04 0.06 0.38 -0.51 4.01 3.97 1n09A9 GLY 6 HA3 0.06 0.05 0.45 -0.51 4.01 4.05 1n09A9 ASN 7 H 0.11 0.30 0.37 -0.55 8.53 8.76 1n09A9 ASN 7 HA 0.13 0.12 0.47 -0.75 4.76 4.73 1n09A9 ASN 7 HB2 0.07 0.00 0.17 -0.04 2.88 3.08 1n09A9 ASN 7 HB3 0.03 0.06 -0.09 -0.04 2.79 2.75 1n09A9 ASN 7 HD21 0.08 0.01 0.01 -0.04 7.03 7.09 1n09A9 ASN 7 HD22 0.05 -0.01 -0.03 -0.04 7.74 7.71 1n09A9 LYS 8 H 0.24 0.47 0.11 -0.55 8.42 8.69 1n09A9 LYS 8 HA 0.14 0.13 0.68 -0.75 4.32 4.51 1n09A9 LYS 8 HB2 0.07 0.02 -0.02 -0.04 1.87 1.89 1n09A9 LYS 8 HB3 0.06 0.03 0.09 -0.04 1.79 1.93 1n09A9 LYS 8 HG2 -0.03 -0.03 0.12 -0.04 1.46 1.49 1n09A9 LYS 8 HG3 0.01 -0.00 0.06 -0.04 1.46 1.48 1n09A9 LYS 8 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 1n09A9 LYS 8 HD3 -0.02 -0.03 -0.28 -0.04 1.68 1.32 1n09A9 LYS 8 HE2 -0.04 0.09 0.06 -0.04 2.99 3.06 1n09A9 LYS 8 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.92 1n09A9 LEU 9 H -0.20 0.18 0.14 -0.55 8.37 7.95 1n09A9 LEU 9 HA -0.57 0.17 0.91 -0.75 4.35 4.10 1n09A9 LEU 9 HB2 -1.27 0.00 0.06 -0.04 1.64 0.39 1n09A9 LEU 9 HB3 -0.44 -0.01 0.13 -0.04 1.64 1.28 1n09A9 LEU 9 HG -0.42 -0.03 -0.17 -0.04 1.64 0.97 1n09A9 LEU 9 HD13 -1.16 0.01 -0.11 -0.04 0.93 -0.37 1n09A9 LEU 9 HD23 -0.34 -0.00 -0.06 -0.04 0.89 0.45 1n09A9 THR 10 H -0.20 0.78 0.23 -0.55 8.28 8.55 1n09A9 THR 10 HA -0.08 0.13 0.81 -0.75 4.39 4.50 1n09A9 THR 10 HB -0.03 -0.00 -0.01 -0.04 4.32 4.24 1n09A9 THR 10 HG23 -0.02 0.02 -0.13 -0.04 1.22 1.05 1n09A9 CYS 11 H -0.09 0.27 -0.00 -0.55 8.50 8.12 1n09A9 CYS 11 HA -0.07 0.18 0.62 -0.75 4.58 4.56 1n09A9 CYS 11 HB2 -0.07 0.03 0.07 -0.04 2.97 2.96 1n09A9 CYS 11 HB3 -0.06 0.06 0.07 -0.04 2.97 2.99