============================================================================= 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 0.365 4.816 -10.150 -99.200 -91.000 TRP6 3 1.020 -0.808 5.211 -8.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A7 CYS 2 H -0.03 0.19 0.13 -0.55 8.50 8.24 1n09A7 CYS 2 HA -0.08 0.02 0.45 -0.75 4.58 4.22 1n09A7 CYS 2 HB2 -0.09 -0.03 0.02 -0.04 2.97 2.83 1n09A7 CYS 2 HB3 -0.17 0.02 -0.12 -0.04 2.97 2.67 1n09A7 THR 3 H -0.11 0.69 0.34 -0.55 8.28 8.66 1n09A7 THR 3 HA 0.03 0.15 0.75 -0.75 4.39 4.56 1n09A7 THR 3 HB 0.02 0.04 -0.13 -0.04 4.32 4.21 1n09A7 THR 3 HG23 0.01 0.02 -0.08 -0.04 1.22 1.12 1n09A7 TRP 4 H 0.24 0.18 0.20 -0.55 7.97 8.04 1n09A7 TRP 4 HA 0.00 0.23 0.89 -0.75 4.62 4.98 1n09A7 TRP 4 HB2 0.00 -0.02 0.06 -0.04 3.23 3.23 1n09A7 TRP 4 HB3 0.00 0.02 -0.10 -0.04 3.23 3.11 1n09A7 TRP 4 HD1 0.00 -0.01 -0.05 -0.04 7.22 7.11 1n09A7 TRP 4 HE1 0.00 0.01 -0.08 -0.04 10.20 10.09 1n09A7 TRP 4 HE3 0.00 0.08 -0.42 -0.04 7.59 7.21 1n09A7 TRP 4 HZ2 0.00 -0.00 -0.08 -0.04 7.44 7.32 1n09A7 TRP 4 HZ3 0.00 0.08 -0.33 -0.04 7.13 6.84 1n09A7 TRP 4 HH2 0.00 0.01 -0.09 -0.04 7.19 7.07 1n09A7 GLU 5 H 0.31 0.86 0.19 -0.55 8.60 9.42 1n09A7 GLU 5 HA 0.11 0.13 0.79 -0.75 4.29 4.56 1n09A7 GLU 5 HB2 0.08 -0.02 0.08 -0.04 2.09 2.19 1n09A7 GLU 5 HB3 0.06 0.01 0.07 -0.04 1.99 2.09 1n09A7 GLU 5 HG2 0.06 0.10 -0.16 -0.04 2.34 2.30 1n09A7 GLU 5 HG3 0.05 -0.04 -0.52 -0.04 2.34 1.80 1n09A7 GLY 6 H 0.09 0.22 0.01 -0.55 8.43 8.21 1n09A7 GLY 6 HA2 0.02 0.06 0.38 -0.51 4.01 3.97 1n09A7 GLY 6 HA3 0.05 0.07 0.40 -0.51 4.01 4.02 1n09A7 ASN 7 H 0.11 0.47 0.51 -0.55 8.53 9.07 1n09A7 ASN 7 HA 0.09 0.12 0.55 -0.75 4.76 4.77 1n09A7 ASN 7 HB2 0.06 0.00 0.07 -0.04 2.88 2.97 1n09A7 ASN 7 HB3 0.07 0.00 0.16 -0.04 2.79 2.98 1n09A7 ASN 7 HD21 -0.03 0.12 0.15 -0.04 7.03 7.22 1n09A7 ASN 7 HD22 -0.02 -0.04 -0.05 -0.04 7.74 7.59 1n09A7 LYS 8 H 0.22 0.36 0.11 -0.55 8.42 8.55 1n09A7 LYS 8 HA 0.13 0.14 0.76 -0.75 4.32 4.60 1n09A7 LYS 8 HB2 0.07 0.02 -0.01 -0.04 1.87 1.91 1n09A7 LYS 8 HB3 0.08 0.09 0.17 -0.04 1.79 2.09 1n09A7 LYS 8 HG2 0.00 0.00 -0.23 -0.04 1.46 1.19 1n09A7 LYS 8 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 1n09A7 LYS 8 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.67 1n09A7 LYS 8 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 1n09A7 LYS 8 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1n09A7 LYS 8 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 1n09A7 LEU 9 H -0.10 0.23 0.17 -0.55 8.37 8.12 1n09A7 LEU 9 HA -0.50 0.20 0.88 -0.75 4.35 4.18 1n09A7 LEU 9 HB2 -1.44 -0.00 -0.13 -0.04 1.64 0.03 1n09A7 LEU 9 HB3 -0.46 -0.01 0.10 -0.04 1.64 1.23 1n09A7 LEU 9 HG -1.15 0.05 -0.10 -0.04 1.64 0.40 1n09A7 LEU 9 HD13 -0.86 -0.00 -0.08 -0.04 0.93 -0.06 1n09A7 LEU 9 HD23 -0.32 -0.00 -0.25 -0.04 0.89 0.27 1n09A7 THR 10 H -0.23 0.75 0.34 -0.55 8.28 8.60 1n09A7 THR 10 HA -0.11 0.14 0.80 -0.75 4.39 4.47 1n09A7 THR 10 HB -0.05 0.02 0.02 -0.04 4.32 4.27 1n09A7 THR 10 HG23 -0.04 0.00 -0.23 -0.04 1.22 0.91 1n09A7 CYS 11 H -0.07 0.26 0.07 -0.55 8.50 8.21 1n09A7 CYS 11 HA -0.06 0.19 0.69 -0.75 4.58 4.64 1n09A7 CYS 11 HB2 -0.06 0.02 0.07 -0.04 2.97 2.96 1n09A7 CYS 11 HB3 -0.05 0.06 0.07 -0.04 2.97 3.01