============================================================================= 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 0.236 4.922 -10.010 -99.200 -91.000 TRP6 3 1.020 -0.989 5.124 -7.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A4 CYS 2 H -0.02 0.19 0.15 -0.55 8.50 8.27 1n09A4 CYS 2 HA -0.08 0.01 0.40 -0.75 4.58 4.15 1n09A4 CYS 2 HB2 -0.07 -0.03 0.01 -0.04 2.97 2.85 1n09A4 CYS 2 HB3 -0.17 -0.00 -0.07 -0.04 2.97 2.68 1n09A4 THR 3 H -0.14 0.85 0.36 -0.55 8.28 8.80 1n09A4 THR 3 HA 0.02 0.10 0.81 -0.75 4.39 4.57 1n09A4 THR 3 HB -0.03 -0.02 -0.01 -0.04 4.32 4.23 1n09A4 THR 3 HG23 0.05 0.02 -0.08 -0.04 1.22 1.17 1n09A4 TRP 4 H 0.24 0.18 0.17 -0.55 7.97 8.01 1n09A4 TRP 4 HA 0.00 0.20 0.83 -0.75 4.62 4.89 1n09A4 TRP 4 HB2 0.00 -0.01 0.12 -0.04 3.23 3.30 1n09A4 TRP 4 HB3 0.00 0.02 -0.11 -0.04 3.23 3.09 1n09A4 TRP 4 HD1 0.00 0.00 -0.05 -0.04 7.22 7.14 1n09A4 TRP 4 HE1 0.00 0.01 -0.09 -0.04 10.20 10.08 1n09A4 TRP 4 HE3 0.00 -0.00 -0.36 -0.04 7.59 7.19 1n09A4 TRP 4 HZ2 0.00 0.00 -0.09 -0.04 7.44 7.31 1n09A4 TRP 4 HZ3 0.00 0.10 -0.43 -0.04 7.13 6.76 1n09A4 TRP 4 HH2 0.00 0.02 -0.10 -0.04 7.19 7.06 1n09A4 GLU 5 H 0.21 0.91 0.23 -0.55 8.60 9.41 1n09A4 GLU 5 HA 0.10 0.14 0.76 -0.75 4.29 4.54 1n09A4 GLU 5 HB2 0.03 0.02 -0.14 -0.04 2.09 1.96 1n09A4 GLU 5 HB3 0.05 -0.02 0.09 -0.04 1.99 2.07 1n09A4 GLU 5 HG2 0.02 0.01 -0.03 -0.04 2.34 2.30 1n09A4 GLU 5 HG3 0.04 -0.02 0.00 -0.04 2.34 2.32 1n09A4 GLY 6 H 0.13 0.28 -0.08 -0.55 8.43 8.21 1n09A4 GLY 6 HA2 0.06 0.06 0.36 -0.51 4.01 3.98 1n09A4 GLY 6 HA3 0.06 0.07 0.33 -0.51 4.01 3.97 1n09A4 ASN 7 H 0.14 0.58 0.42 -0.55 8.53 9.12 1n09A4 ASN 7 HA 0.13 0.11 0.50 -0.75 4.76 4.75 1n09A4 ASN 7 HB2 0.06 -0.04 -0.05 -0.04 2.88 2.81 1n09A4 ASN 7 HB3 0.08 -0.00 0.12 -0.04 2.79 2.95 1n09A4 ASN 7 HD21 -0.00 0.54 0.10 -0.04 7.03 7.62 1n09A4 ASN 7 HD22 -0.03 -0.06 0.05 -0.04 7.74 7.65 1n09A4 LYS 8 H 0.27 0.23 0.05 -0.55 8.42 8.41 1n09A4 LYS 8 HA 0.13 0.15 0.75 -0.75 4.32 4.60 1n09A4 LYS 8 HB2 0.08 0.00 -0.11 -0.04 1.87 1.80 1n09A4 LYS 8 HB3 0.05 0.03 0.08 -0.04 1.79 1.90 1n09A4 LYS 8 HG2 0.01 -0.00 0.02 -0.04 1.46 1.44 1n09A4 LYS 8 HG3 -0.03 0.08 0.06 -0.04 1.46 1.53 1n09A4 LYS 8 HD2 0.05 0.07 0.08 -0.04 1.69 1.85 1n09A4 LYS 8 HD3 0.01 -0.00 0.05 -0.04 1.68 1.70 1n09A4 LYS 8 HE2 -0.05 -0.23 0.21 -0.04 2.99 2.88 1n09A4 LYS 8 HE3 0.01 0.03 0.10 -0.04 2.99 3.09 1n09A4 LEU 9 H -0.20 0.19 0.17 -0.55 8.37 7.98 1n09A4 LEU 9 HA -0.60 0.20 0.89 -0.75 4.35 4.09 1n09A4 LEU 9 HB2 -1.17 -0.01 -0.05 -0.04 1.64 0.36 1n09A4 LEU 9 HB3 -0.41 -0.00 0.08 -0.04 1.64 1.26 1n09A4 LEU 9 HG -0.40 0.00 -0.21 -0.04 1.64 1.00 1n09A4 LEU 9 HD13 -1.08 0.03 -0.20 -0.04 0.93 -0.36 1n09A4 LEU 9 HD23 -0.36 -0.00 -0.08 -0.04 0.89 0.40 1n09A4 THR 10 H -0.24 0.78 0.38 -0.55 8.28 8.65 1n09A4 THR 10 HA -0.11 0.15 0.79 -0.75 4.39 4.47 1n09A4 THR 10 HB -0.06 0.03 -0.06 -0.04 4.32 4.19 1n09A4 THR 10 HG23 -0.04 0.00 -0.09 -0.04 1.22 1.05 1n09A4 CYS 11 H -0.07 0.30 0.06 -0.55 8.50 8.24 1n09A4 CYS 11 HA -0.07 0.18 0.64 -0.75 4.58 4.58 1n09A4 CYS 11 HB2 -0.06 0.02 0.04 -0.04 2.97 2.93 1n09A4 CYS 11 HB3 -0.05 0.07 0.08 -0.04 2.97 3.02