============================================================================= 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 4.477 -1.731 -11.790 -99.200 -91.000 TRP 3 1.040 0.526 4.700 -9.899 -99.200 -91.000 TRP6 3 1.020 -0.566 5.126 -7.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA2 CYS 2 H 0.01 0.17 0.14 -0.55 8.50 8.28 1n0cA2 CYS 2 HA -0.03 0.01 0.41 -0.75 4.58 4.21 1n0cA2 CYS 2 HB2 -0.10 -0.02 -0.05 -0.04 2.97 2.77 1n0cA2 CYS 2 HB3 -0.21 -0.00 -0.19 -0.04 2.97 2.53 1n0cA2 HIS 3 H -0.31 0.74 0.32 -0.55 8.41 8.62 1n0cA2 HIS 3 HA 0.03 0.15 0.71 -0.75 4.63 4.77 1n0cA2 HIS 3 HB2 0.07 -0.05 0.20 -0.04 3.26 3.44 1n0cA2 HIS 3 HB3 0.02 0.04 -0.04 -0.04 3.20 3.18 1n0cA2 HIS 3 HD2 0.04 0.18 -0.10 -0.04 6.97 7.05 1n0cA2 HIS 3 HE1 -0.02 -0.03 -0.10 -0.04 7.75 7.55 1n0cA2 TRP 4 H 0.36 0.20 0.19 -0.55 7.97 8.18 1n0cA2 TRP 4 HA -0.06 0.24 0.90 -0.75 4.62 4.94 1n0cA2 TRP 4 HB2 0.03 -0.02 0.02 -0.04 3.23 3.23 1n0cA2 TRP 4 HB3 0.01 0.03 -0.13 -0.04 3.23 3.09 1n0cA2 TRP 4 HD1 0.02 -0.02 -0.12 -0.04 7.22 7.06 1n0cA2 TRP 4 HE1 0.00 0.02 -0.12 -0.04 10.20 10.06 1n0cA2 TRP 4 HE3 -0.01 0.03 -0.39 -0.04 7.59 7.18 1n0cA2 TRP 4 HZ2 -0.01 0.00 -0.09 -0.04 7.44 7.31 1n0cA2 TRP 4 HZ3 -0.01 0.09 -0.30 -0.04 7.13 6.87 1n0cA2 TRP 4 HH2 -0.01 0.01 -0.09 -0.04 7.19 7.06 1n0cA2 GLU 5 H 0.17 0.84 0.20 -0.55 8.60 9.27 1n0cA2 GLU 5 HA 0.14 0.12 0.80 -0.75 4.29 4.60 1n0cA2 GLU 5 HB2 0.02 0.01 0.06 -0.04 2.09 2.13 1n0cA2 GLU 5 HB3 0.06 0.01 0.03 -0.04 1.99 2.05 1n0cA2 GLU 5 HG2 0.01 -0.04 -0.45 -0.04 2.34 1.82 1n0cA2 GLU 5 HG3 0.05 0.01 -0.11 -0.04 2.34 2.25 1n0cA2 GLY 6 H 0.12 0.22 0.02 -0.55 8.43 8.24 1n0cA2 GLY 6 HA2 0.06 0.06 0.38 -0.51 4.01 4.00 1n0cA2 GLY 6 HA3 0.07 0.07 0.41 -0.51 4.01 4.05 1n0cA2 ASN 7 H 0.12 0.49 0.49 -0.55 8.53 9.09 1n0cA2 ASN 7 HA 0.14 0.12 0.58 -0.75 4.76 4.85 1n0cA2 ASN 7 HB2 0.07 0.00 0.16 -0.04 2.88 3.07 1n0cA2 ASN 7 HB3 0.05 0.04 -0.18 -0.04 2.79 2.65 1n0cA2 ASN 7 HD21 0.09 0.02 -0.13 -0.04 7.03 6.97 1n0cA2 ASN 7 HD22 0.05 -0.01 -0.06 -0.04 7.74 7.67 1n0cA2 LYS 8 H 0.22 0.36 0.16 -0.55 8.42 8.60 1n0cA2 LYS 8 HA 0.15 0.16 0.63 -0.75 4.32 4.50 1n0cA2 LYS 8 HB2 -0.05 0.02 0.16 -0.04 1.87 1.96 1n0cA2 LYS 8 HB3 0.04 0.06 0.05 -0.04 1.79 1.90 1n0cA2 LYS 8 HG2 0.01 -0.03 0.01 -0.04 1.46 1.40 1n0cA2 LYS 8 HG3 -0.02 0.03 -0.03 -0.04 1.46 1.39 1n0cA2 LYS 8 HD2 0.02 0.01 -0.02 -0.04 1.69 1.67 1n0cA2 LYS 8 HD3 0.06 -0.14 -0.01 -0.04 1.68 1.55 1n0cA2 LYS 8 HE2 0.05 0.08 0.02 -0.04 2.99 3.10 1n0cA2 LYS 8 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1n0cA2 LEU 9 H -0.31 0.17 0.17 -0.55 8.37 7.85 1n0cA2 LEU 9 HA -1.00 0.21 0.75 -0.75 4.35 3.56 1n0cA2 LEU 9 HB2 -1.36 -0.02 -0.00 -0.04 1.64 0.21 1n0cA2 LEU 9 HB3 -0.50 -0.01 0.10 -0.04 1.64 1.19 1n0cA2 LEU 9 HG -1.01 0.11 -0.05 -0.04 1.64 0.65 1n0cA2 LEU 9 HD13 -0.47 -0.00 -0.07 -0.04 0.93 0.35 1n0cA2 LEU 9 HD23 -0.32 -0.02 -0.21 -0.04 0.89 0.31 1n0cA2 VAL 10 H -0.60 0.79 0.30 -0.55 8.24 8.19 1n0cA2 VAL 10 HA -0.25 0.11 0.72 -0.75 4.13 3.97 1n0cA2 VAL 10 HB -0.86 -0.05 -0.04 -0.04 2.12 1.13 1n0cA2 VAL 10 HG13 -0.09 0.01 -0.12 -0.04 0.97 0.73 1n0cA2 VAL 10 HG23 -0.16 0.01 -0.22 -0.04 0.95 0.54 1n0cA2 CYS 11 H -0.15 0.23 0.03 -0.55 8.50 8.05 1n0cA2 CYS 11 HA -0.07 0.19 0.73 -0.75 4.58 4.68 1n0cA2 CYS 11 HB2 -0.07 0.02 0.08 -0.04 2.97 2.97 1n0cA2 CYS 11 HB3 -0.05 0.06 0.08 -0.04 2.97 3.03