============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 2 0.900 3.950 -2.301 -11.447 -99.200 -91.000 TRP 3 1.040 0.338 4.610 -9.664 -99.200 -91.000 TRP6 3 1.020 -0.926 4.752 -7.627 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA8 CYS 2 H 0.03 0.18 0.16 -0.55 8.50 8.32 1n0cA8 CYS 2 HA -0.02 0.00 0.40 -0.75 4.58 4.21 1n0cA8 CYS 2 HB2 -0.04 -0.03 -0.06 -0.04 2.97 2.80 1n0cA8 CYS 2 HB3 -0.18 0.01 -0.11 -0.04 2.97 2.65 1n0cA8 HIS 3 H -0.23 0.79 0.36 -0.55 8.41 8.79 1n0cA8 HIS 3 HA 0.04 0.12 0.63 -0.75 4.63 4.67 1n0cA8 HIS 3 HB2 0.05 -0.01 0.14 -0.04 3.26 3.39 1n0cA8 HIS 3 HB3 0.01 0.05 -0.06 -0.04 3.20 3.15 1n0cA8 HIS 3 HD2 0.02 0.14 -0.31 -0.04 6.97 6.77 1n0cA8 HIS 3 HE1 -0.04 -0.01 -0.10 -0.04 7.75 7.56 1n0cA8 TRP 4 H 0.31 0.18 0.18 -0.55 7.97 8.10 1n0cA8 TRP 4 HA -0.07 0.27 0.85 -0.75 4.62 4.91 1n0cA8 TRP 4 HB2 0.02 -0.03 0.12 -0.04 3.23 3.30 1n0cA8 TRP 4 HB3 0.00 0.06 -0.06 -0.04 3.23 3.19 1n0cA8 TRP 4 HD1 0.01 -0.02 -0.10 -0.04 7.22 7.07 1n0cA8 TRP 4 HE1 -0.01 -0.00 -0.10 -0.04 10.20 10.05 1n0cA8 TRP 4 HE3 -0.02 0.07 -0.41 -0.04 7.59 7.19 1n0cA8 TRP 4 HZ2 -0.01 -0.01 -0.08 -0.04 7.44 7.29 1n0cA8 TRP 4 HZ3 -0.02 0.16 -0.38 -0.04 7.13 6.85 1n0cA8 TRP 4 HH2 -0.01 -0.00 -0.09 -0.04 7.19 7.05 1n0cA8 GLU 5 H 0.07 0.83 0.13 -0.55 8.60 9.08 1n0cA8 GLU 5 HA 0.15 0.17 0.76 -0.75 4.29 4.62 1n0cA8 GLU 5 HB2 0.02 -0.07 0.14 -0.04 2.09 2.14 1n0cA8 GLU 5 HB3 0.06 0.02 0.13 -0.04 1.99 2.16 1n0cA8 GLU 5 HG2 0.15 0.05 -0.14 -0.04 2.34 2.35 1n0cA8 GLU 5 HG3 -0.17 0.01 -0.24 -0.04 2.34 1.91 1n0cA8 GLY 6 H 0.20 0.27 -0.30 -0.55 8.43 8.04 1n0cA8 GLY 6 HA2 0.10 0.05 0.34 -0.51 4.01 3.99 1n0cA8 GLY 6 HA3 0.09 0.07 0.59 -0.51 4.01 4.26 1n0cA8 ASN 7 H 0.12 0.38 0.27 -0.55 8.53 8.76 1n0cA8 ASN 7 HA 0.19 0.14 0.52 -0.75 4.76 4.85 1n0cA8 ASN 7 HB2 0.08 0.03 0.12 -0.04 2.88 3.06 1n0cA8 ASN 7 HB3 0.10 0.01 0.09 -0.04 2.79 2.94 1n0cA8 ASN 7 HD21 0.05 0.01 0.03 -0.04 7.03 7.08 1n0cA8 ASN 7 HD22 0.03 -0.00 -0.01 -0.04 7.74 7.71 1n0cA8 LYS 8 H 0.18 0.16 -0.22 -0.55 8.42 7.98 1n0cA8 LYS 8 HA -0.01 0.19 0.83 -0.75 4.32 4.58 1n0cA8 LYS 8 HB2 -0.03 -0.02 0.02 -0.04 1.87 1.80 1n0cA8 LYS 8 HB3 -0.13 0.08 -0.06 -0.04 1.79 1.64 1n0cA8 LYS 8 HG2 -0.02 0.05 -0.00 -0.04 1.46 1.45 1n0cA8 LYS 8 HG3 0.03 -0.05 -0.16 -0.04 1.46 1.24 1n0cA8 LYS 8 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1n0cA8 LYS 8 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1n0cA8 LYS 8 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 1n0cA8 LYS 8 HE3 -0.08 0.01 -0.06 -0.04 2.99 2.83 1n0cA8 LEU 9 H -0.41 0.21 0.16 -0.55 8.37 7.79 1n0cA8 LEU 9 HA -1.18 0.20 0.86 -0.75 4.35 3.48 1n0cA8 LEU 9 HB2 -1.54 0.02 -0.03 -0.04 1.64 0.05 1n0cA8 LEU 9 HB3 -0.54 -0.01 0.11 -0.04 1.64 1.16 1n0cA8 LEU 9 HG -0.46 -0.02 -0.29 -0.04 1.64 0.83 1n0cA8 LEU 9 HD13 -0.81 0.03 -0.13 -0.04 0.93 -0.02 1n0cA8 LEU 9 HD23 -0.22 -0.00 -0.07 -0.04 0.89 0.56 1n0cA8 VAL 10 H -0.65 0.79 0.32 -0.55 8.24 8.15 1n0cA8 VAL 10 HA -0.25 0.12 0.76 -0.75 4.13 4.00 1n0cA8 VAL 10 HB -0.74 -0.00 -0.00 -0.04 2.12 1.34 1n0cA8 VAL 10 HG13 -0.05 -0.00 -0.12 -0.04 0.97 0.76 1n0cA8 VAL 10 HG23 -0.18 -0.01 -0.18 -0.04 0.95 0.54 1n0cA8 CYS 11 H -0.13 0.25 0.04 -0.55 8.50 8.11 1n0cA8 CYS 11 HA -0.05 0.19 0.69 -0.75 4.58 4.65 1n0cA8 CYS 11 HB2 -0.07 0.02 0.05 -0.04 2.97 2.93 1n0cA8 CYS 11 HB3 -0.05 0.06 0.06 -0.04 2.97 3.00