============================================================================= 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 4.423 -2.008 -11.810 -99.200 -91.000 TRP 3 1.040 0.820 4.511 -10.019 -99.200 -91.000 TRP6 3 1.020 -0.302 5.207 -8.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA18 CYS 2 H 0.03 0.19 0.12 -0.55 8.50 8.29 1n0cA18 CYS 2 HA -0.04 0.01 0.40 -0.75 4.58 4.20 1n0cA18 CYS 2 HB2 -0.05 -0.01 0.03 -0.04 2.97 2.90 1n0cA18 CYS 2 HB3 -0.18 -0.02 -0.13 -0.04 2.97 2.60 1n0cA18 HIS 3 H -0.22 0.75 0.34 -0.55 8.41 8.73 1n0cA18 HIS 3 HA 0.10 0.14 0.73 -0.75 4.63 4.86 1n0cA18 HIS 3 HB2 0.09 -0.03 0.21 -0.04 3.26 3.48 1n0cA18 HIS 3 HB3 0.03 0.03 -0.03 -0.04 3.20 3.19 1n0cA18 HIS 3 HD2 0.06 0.19 -0.04 -0.04 6.97 7.12 1n0cA18 HIS 3 HE1 -0.02 -0.02 -0.08 -0.04 7.75 7.59 1n0cA18 TRP 4 H 0.40 0.24 0.23 -0.55 7.97 8.29 1n0cA18 TRP 4 HA -0.08 0.20 0.98 -0.75 4.62 4.97 1n0cA18 TRP 4 HB2 0.03 0.03 0.07 -0.04 3.23 3.32 1n0cA18 TRP 4 HB3 0.00 -0.08 0.06 -0.04 3.23 3.17 1n0cA18 TRP 4 HD1 0.03 -0.01 -0.11 -0.04 7.22 7.09 1n0cA18 TRP 4 HE1 0.00 0.04 -0.10 -0.04 10.20 10.10 1n0cA18 TRP 4 HE3 -0.02 -0.02 -0.32 -0.04 7.59 7.19 1n0cA18 TRP 4 HZ2 -0.01 0.02 -0.07 -0.04 7.44 7.35 1n0cA18 TRP 4 HZ3 -0.01 0.06 -0.18 -0.04 7.13 6.95 1n0cA18 TRP 4 HH2 -0.01 0.02 -0.06 -0.04 7.19 7.10 1n0cA18 GLU 5 H 0.19 0.55 0.29 -0.55 8.60 9.08 1n0cA18 GLU 5 HA 0.14 0.22 0.75 -0.75 4.29 4.64 1n0cA18 GLU 5 HB2 0.04 -0.01 0.06 -0.04 2.09 2.14 1n0cA18 GLU 5 HB3 0.06 0.04 0.16 -0.04 1.99 2.20 1n0cA18 GLU 5 HG2 0.00 -0.04 -0.37 -0.04 2.34 1.90 1n0cA18 GLU 5 HG3 -0.01 0.02 -0.10 -0.04 2.34 2.21 1n0cA18 GLY 6 H 0.21 0.13 -0.08 -0.55 8.43 8.14 1n0cA18 GLY 6 HA2 0.07 0.04 0.27 -0.51 4.01 3.88 1n0cA18 GLY 6 HA3 0.07 0.16 0.45 -0.51 4.01 4.18 1n0cA18 ASN 7 H 0.17 -0.10 -0.23 -0.55 8.53 7.82 1n0cA18 ASN 7 HA 0.09 0.16 0.71 -0.75 4.76 4.96 1n0cA18 ASN 7 HB2 0.05 0.01 -0.05 -0.04 2.88 2.85 1n0cA18 ASN 7 HB3 0.05 0.11 -0.13 -0.04 2.79 2.78 1n0cA18 ASN 7 HD21 0.04 0.00 -0.11 -0.04 7.03 6.93 1n0cA18 ASN 7 HD22 0.05 0.30 0.00 -0.04 7.74 8.06 1n0cA18 LYS 8 H 0.13 0.01 0.12 -0.55 8.42 8.12 1n0cA18 LYS 8 HA 0.13 0.20 0.69 -0.75 4.32 4.58 1n0cA18 LYS 8 HB2 0.02 0.03 -0.21 -0.04 1.87 1.67 1n0cA18 LYS 8 HB3 -0.03 0.03 -0.04 -0.04 1.79 1.70 1n0cA18 LYS 8 HG2 -0.12 -0.07 0.18 -0.04 1.46 1.40 1n0cA18 LYS 8 HG3 -0.02 0.05 0.11 -0.04 1.46 1.57 1n0cA18 LYS 8 HD2 -0.04 0.00 0.03 -0.04 1.69 1.64 1n0cA18 LYS 8 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 1n0cA18 LYS 8 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.83 1n0cA18 LYS 8 HE3 -0.10 0.07 0.06 -0.04 2.99 2.98 1n0cA18 LEU 9 H -0.35 0.18 0.17 -0.55 8.37 7.82 1n0cA18 LEU 9 HA -1.06 0.17 0.78 -0.75 4.35 3.49 1n0cA18 LEU 9 HB2 -1.47 0.00 0.05 -0.04 1.64 0.19 1n0cA18 LEU 9 HB3 -0.53 -0.01 0.12 -0.04 1.64 1.18 1n0cA18 LEU 9 HG -0.49 -0.02 -0.28 -0.04 1.64 0.81 1n0cA18 LEU 9 HD13 -0.89 0.05 -0.11 -0.04 0.93 -0.05 1n0cA18 LEU 9 HD23 -0.28 -0.00 -0.07 -0.04 0.89 0.49 1n0cA18 VAL 10 H -0.58 0.83 0.31 -0.55 8.24 8.24 1n0cA18 VAL 10 HA -0.25 0.12 0.70 -0.75 4.13 3.94 1n0cA18 VAL 10 HB -0.74 -0.03 -0.03 -0.04 2.12 1.27 1n0cA18 VAL 10 HG13 -0.11 -0.00 -0.12 -0.04 0.97 0.69 1n0cA18 VAL 10 HG23 -0.16 0.01 -0.21 -0.04 0.95 0.54 1n0cA18 CYS 11 H -0.15 0.24 0.02 -0.55 8.50 8.06 1n0cA18 CYS 11 HA -0.06 0.19 0.73 -0.75 4.58 4.68 1n0cA18 CYS 11 HB2 -0.07 0.02 0.09 -0.04 2.97 2.97 1n0cA18 CYS 11 HB3 -0.04 0.06 0.09 -0.04 2.97 3.04