============================================================================= 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 0.098 4.660 -9.884 -99.200 -91.000 TRP6 3 1.020 -0.930 4.774 -7.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n09A19 CYS 2 H -0.03 0.19 0.16 -0.55 8.50 8.28 1n09A19 CYS 2 HA -0.09 0.02 0.37 -0.75 4.58 4.12 1n09A19 CYS 2 HB2 -0.07 -0.01 -0.01 -0.04 2.97 2.83 1n09A19 CYS 2 HB3 -0.19 -0.03 -0.11 -0.04 2.97 2.60 1n09A19 THR 3 H -0.16 0.63 0.25 -0.55 8.28 8.45 1n09A19 THR 3 HA -0.01 0.09 0.80 -0.75 4.39 4.52 1n09A19 THR 3 HB -0.00 0.07 -0.13 -0.04 4.32 4.21 1n09A19 THR 3 HG23 0.00 0.00 -0.05 -0.04 1.22 1.14 1n09A19 TRP 4 H 0.18 0.18 0.18 -0.55 7.97 7.97 1n09A19 TRP 4 HA 0.00 0.23 0.88 -0.75 4.62 4.98 1n09A19 TRP 4 HB2 0.00 0.01 0.14 -0.04 3.23 3.34 1n09A19 TRP 4 HB3 0.00 -0.07 0.05 -0.04 3.23 3.16 1n09A19 TRP 4 HD1 0.00 0.00 -0.01 -0.04 7.22 7.17 1n09A19 TRP 4 HE1 0.00 0.01 -0.06 -0.04 10.20 10.10 1n09A19 TRP 4 HE3 0.00 0.01 -0.27 -0.04 7.59 7.29 1n09A19 TRP 4 HZ2 0.00 -0.00 -0.07 -0.04 7.44 7.33 1n09A19 TRP 4 HZ3 0.00 0.03 -0.36 -0.04 7.13 6.75 1n09A19 TRP 4 HH2 0.00 0.01 -0.09 -0.04 7.19 7.07 1n09A19 GLU 5 H 0.23 0.81 0.24 -0.55 8.60 9.34 1n09A19 GLU 5 HA 0.10 0.19 0.74 -0.75 4.29 4.57 1n09A19 GLU 5 HB2 0.08 -0.06 0.04 -0.04 2.09 2.11 1n09A19 GLU 5 HB3 0.06 0.01 0.15 -0.04 1.99 2.17 1n09A19 GLU 5 HG2 0.03 0.05 -0.15 -0.04 2.34 2.22 1n09A19 GLU 5 HG3 0.01 0.03 -0.23 -0.04 2.34 2.11 1n09A19 GLY 6 H 0.27 0.14 -0.31 -0.55 8.43 7.99 1n09A19 GLY 6 HA2 0.05 0.06 0.34 -0.51 4.01 3.94 1n09A19 GLY 6 HA3 0.07 0.15 0.76 -0.51 4.01 4.48 1n09A19 ASN 7 H 0.10 0.28 -0.05 -0.55 8.53 8.32 1n09A19 ASN 7 HA 0.09 0.16 0.49 -0.75 4.76 4.76 1n09A19 ASN 7 HB2 0.06 0.02 0.13 -0.04 2.88 3.06 1n09A19 ASN 7 HB3 0.04 -0.01 0.05 -0.04 2.79 2.83 1n09A19 ASN 7 HD21 0.07 0.00 -0.04 -0.04 7.03 7.03 1n09A19 ASN 7 HD22 0.05 0.00 -0.09 -0.04 7.74 7.67 1n09A19 LYS 8 H 0.34 0.06 -0.40 -0.55 8.42 7.87 1n09A19 LYS 8 HA 0.15 0.17 0.71 -0.75 4.32 4.59 1n09A19 LYS 8 HB2 0.08 0.05 -0.23 -0.04 1.87 1.73 1n09A19 LYS 8 HB3 0.07 -0.06 -0.07 -0.04 1.79 1.69 1n09A19 LYS 8 HG2 0.01 0.00 -0.09 -0.04 1.46 1.34 1n09A19 LYS 8 HG3 -0.03 0.07 -0.14 -0.04 1.46 1.32 1n09A19 LYS 8 HD2 0.03 0.03 0.10 -0.04 1.69 1.81 1n09A19 LYS 8 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1n09A19 LYS 8 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1n09A19 LYS 8 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1n09A19 LEU 9 H -0.20 0.23 0.14 -0.55 8.37 8.00 1n09A19 LEU 9 HA -0.60 0.23 0.96 -0.75 4.35 4.18 1n09A19 LEU 9 HB2 -1.90 -0.00 -0.10 -0.04 1.64 -0.41 1n09A19 LEU 9 HB3 -0.58 0.00 0.02 -0.04 1.64 1.05 1n09A19 LEU 9 HG -0.49 -0.01 -0.30 -0.04 1.64 0.80 1n09A19 LEU 9 HD13 -1.22 -0.00 -0.32 -0.04 0.93 -0.66 1n09A19 LEU 9 HD23 -0.45 0.00 -0.12 -0.04 0.89 0.28 1n09A19 THR 10 H -0.26 0.82 0.29 -0.55 8.28 8.58 1n09A19 THR 10 HA -0.12 0.13 0.84 -0.75 4.39 4.48 1n09A19 THR 10 HB -0.07 0.01 -0.01 -0.04 4.32 4.21 1n09A19 THR 10 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.04 1n09A19 CYS 11 H -0.10 0.26 0.03 -0.55 8.50 8.13 1n09A19 CYS 11 HA -0.09 0.19 0.70 -0.75 4.58 4.63 1n09A19 CYS 11 HB2 -0.08 0.03 0.06 -0.04 2.97 2.94 1n09A19 CYS 11 HB3 -0.07 0.06 0.07 -0.04 2.97 2.99