============================================================================= 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 -0.351 5.148 -10.161 -99.200 -91.000 TRP6 3 1.020 -1.575 5.387 -8.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A3 CYS 2 H -0.03 0.18 0.13 -0.55 8.50 8.23 1n09A3 CYS 2 HA -0.06 -0.02 0.43 -0.75 4.58 4.18 1n09A3 CYS 2 HB2 -0.07 -0.03 0.04 -0.04 2.97 2.87 1n09A3 CYS 2 HB3 -0.11 0.02 -0.09 -0.04 2.97 2.75 1n09A3 THR 3 H -0.08 0.75 0.34 -0.55 8.28 8.74 1n09A3 THR 3 HA -0.03 0.14 0.77 -0.75 4.39 4.51 1n09A3 THR 3 HB 0.01 0.02 -0.18 -0.04 4.32 4.14 1n09A3 THR 3 HG23 0.02 0.02 -0.12 -0.04 1.22 1.09 1n09A3 TRP 4 H 0.21 0.14 0.17 -0.55 7.97 7.95 1n09A3 TRP 4 HA 0.00 0.18 0.89 -0.75 4.62 4.93 1n09A3 TRP 4 HB2 0.00 -0.02 0.07 -0.04 3.23 3.24 1n09A3 TRP 4 HB3 0.00 0.01 -0.12 -0.04 3.23 3.08 1n09A3 TRP 4 HD1 0.00 -0.01 -0.00 -0.04 7.22 7.16 1n09A3 TRP 4 HE1 0.00 0.01 -0.06 -0.04 10.20 10.11 1n09A3 TRP 4 HE3 0.00 0.03 -0.42 -0.04 7.59 7.17 1n09A3 TRP 4 HZ2 0.00 -0.00 -0.07 -0.04 7.44 7.33 1n09A3 TRP 4 HZ3 0.00 0.16 -0.32 -0.04 7.13 6.93 1n09A3 TRP 4 HH2 0.00 0.01 -0.08 -0.04 7.19 7.08 1n09A3 GLU 5 H 0.24 0.87 0.19 -0.55 8.60 9.36 1n09A3 GLU 5 HA 0.11 0.12 0.77 -0.75 4.29 4.53 1n09A3 GLU 5 HB2 0.04 0.02 -0.25 -0.04 2.09 1.86 1n09A3 GLU 5 HB3 0.05 -0.02 0.04 -0.04 1.99 2.02 1n09A3 GLU 5 HG2 0.05 -0.01 -0.06 -0.04 2.34 2.27 1n09A3 GLU 5 HG3 0.04 0.04 0.00 -0.04 2.34 2.38 1n09A3 GLY 6 H 0.11 0.21 -0.01 -0.55 8.43 8.20 1n09A3 GLY 6 HA2 0.05 0.06 0.38 -0.51 4.01 3.99 1n09A3 GLY 6 HA3 0.06 0.07 0.33 -0.51 4.01 3.96 1n09A3 ASN 7 H 0.13 0.48 0.52 -0.55 8.53 9.11 1n09A3 ASN 7 HA 0.13 0.10 0.49 -0.75 4.76 4.73 1n09A3 ASN 7 HB2 0.06 -0.05 -0.06 -0.04 2.88 2.79 1n09A3 ASN 7 HB3 0.09 -0.00 0.10 -0.04 2.79 2.94 1n09A3 ASN 7 HD21 -0.01 0.58 0.40 -0.04 7.03 7.96 1n09A3 ASN 7 HD22 -0.03 -0.07 0.07 -0.04 7.74 7.67 1n09A3 LYS 8 H 0.23 0.37 0.19 -0.55 8.42 8.65 1n09A3 LYS 8 HA 0.16 0.15 0.73 -0.75 4.32 4.60 1n09A3 LYS 8 HB2 0.06 -0.03 0.05 -0.04 1.87 1.91 1n09A3 LYS 8 HB3 0.01 0.09 -0.03 -0.04 1.79 1.82 1n09A3 LYS 8 HG2 -0.04 -0.11 0.20 -0.04 1.46 1.47 1n09A3 LYS 8 HG3 0.04 0.04 0.09 -0.04 1.46 1.59 1n09A3 LYS 8 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 1n09A3 LYS 8 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 1n09A3 LYS 8 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1n09A3 LYS 8 HE3 -0.05 0.18 0.11 -0.04 2.99 3.19 1n09A3 LEU 9 H -0.25 0.17 0.17 -0.55 8.37 7.92 1n09A3 LEU 9 HA -0.59 0.16 0.88 -0.75 4.35 4.04 1n09A3 LEU 9 HB2 -0.77 -0.02 0.06 -0.04 1.64 0.86 1n09A3 LEU 9 HB3 -0.34 -0.01 0.01 -0.04 1.64 1.26 1n09A3 LEU 9 HG -0.41 0.10 -0.06 -0.04 1.64 1.23 1n09A3 LEU 9 HD13 -1.18 -0.01 -0.16 -0.04 0.93 -0.46 1n09A3 LEU 9 HD23 -0.27 -0.01 -0.09 -0.04 0.89 0.48 1n09A3 THR 10 H -0.19 0.87 0.37 -0.55 8.28 8.77 1n09A3 THR 10 HA -0.08 0.15 0.76 -0.75 4.39 4.47 1n09A3 THR 10 HB -0.03 -0.02 -0.25 -0.04 4.32 3.98 1n09A3 THR 10 HG23 -0.02 -0.01 -0.24 -0.04 1.22 0.91 1n09A3 CYS 11 H -0.05 0.26 0.06 -0.55 8.50 8.22 1n09A3 CYS 11 HA -0.05 0.18 0.71 -0.75 4.58 4.66 1n09A3 CYS 11 HB2 -0.04 0.02 0.05 -0.04 2.97 2.95 1n09A3 CYS 11 HB3 -0.04 0.05 0.06 -0.04 2.97 3.01