============================================================================= 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. TRP 3 1.040 0.125 4.897 -10.105 -99.200 -91.000 TRP6 3 1.020 -1.160 4.978 -8.076 -99.200 -91.000 HIS 9 0.900 1.720 -3.657 -6.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA9 CYS 2 H -0.02 0.21 0.17 -0.55 8.50 8.31 1n0dA9 CYS 2 HA -0.05 0.04 0.41 -0.75 4.58 4.23 1n0dA9 CYS 2 HB2 -0.10 -0.03 -0.10 -0.04 2.97 2.70 1n0dA9 CYS 2 HB3 -0.18 -0.01 -0.14 -0.04 2.97 2.61 1n0dA9 VAL 3 H -0.06 0.75 0.34 -0.55 8.24 8.71 1n0dA9 VAL 3 HA 0.03 0.11 0.84 -0.75 4.13 4.36 1n0dA9 VAL 3 HB 0.08 0.08 -0.01 -0.04 2.12 2.22 1n0dA9 VAL 3 HG13 0.04 0.00 -0.07 -0.04 0.97 0.90 1n0dA9 VAL 3 HG23 0.04 -0.02 -0.03 -0.04 0.95 0.90 1n0dA9 TRP 4 H 0.25 0.16 0.18 -0.55 7.97 8.02 1n0dA9 TRP 4 HA 0.02 0.22 0.76 -0.75 4.62 4.87 1n0dA9 TRP 4 HB2 0.01 -0.01 0.10 -0.04 3.23 3.30 1n0dA9 TRP 4 HB3 0.01 -0.00 -0.14 -0.04 3.23 3.06 1n0dA9 TRP 4 HD1 0.01 0.00 -0.03 -0.04 7.22 7.16 1n0dA9 TRP 4 HE1 -0.00 0.01 -0.08 -0.04 10.20 10.09 1n0dA9 TRP 4 HE3 -0.01 0.01 -0.38 -0.04 7.59 7.16 1n0dA9 TRP 4 HZ2 -0.01 0.00 -0.09 -0.04 7.44 7.30 1n0dA9 TRP 4 HZ3 -0.03 0.08 -0.49 -0.04 7.13 6.66 1n0dA9 TRP 4 HH2 -0.02 0.02 -0.11 -0.04 7.19 7.04 1n0dA9 GLU 5 H 0.32 0.83 0.23 -0.55 8.60 9.44 1n0dA9 GLU 5 HA 0.17 0.11 0.75 -0.75 4.29 4.57 1n0dA9 GLU 5 HB2 0.19 0.05 -0.20 -0.04 2.09 2.10 1n0dA9 GLU 5 HB3 0.27 -0.01 0.13 -0.04 1.99 2.34 1n0dA9 GLU 5 HG2 0.07 0.00 -0.01 -0.04 2.34 2.36 1n0dA9 GLU 5 HG3 0.11 -0.03 -0.05 -0.04 2.34 2.32 1n0dA9 GLY 6 H 0.14 0.21 -0.00 -0.55 8.43 8.23 1n0dA9 GLY 6 HA2 0.05 0.06 0.39 -0.51 4.01 3.99 1n0dA9 GLY 6 HA3 0.08 0.07 0.34 -0.51 4.01 3.99 1n0dA9 ASN 7 H 0.15 0.46 0.48 -0.55 8.53 9.07 1n0dA9 ASN 7 HA 0.15 0.16 0.72 -0.75 4.76 5.03 1n0dA9 ASN 7 HB2 0.08 0.00 0.17 -0.04 2.88 3.10 1n0dA9 ASN 7 HB3 0.06 0.01 -0.09 -0.04 2.79 2.72 1n0dA9 ASN 7 HD21 0.08 0.00 -0.13 -0.04 7.03 6.95 1n0dA9 ASN 7 HD22 0.06 -0.01 -0.06 -0.04 7.74 7.68 1n0dA9 LYS 8 H 0.27 0.29 0.03 -0.55 8.42 8.46 1n0dA9 LYS 8 HA -0.00 0.16 0.82 -0.75 4.32 4.54 1n0dA9 LYS 8 HB2 0.01 0.03 -0.12 -0.04 1.87 1.75 1n0dA9 LYS 8 HB3 -0.00 0.02 0.06 -0.04 1.79 1.83 1n0dA9 LYS 8 HG2 -0.81 0.04 -0.16 -0.04 1.46 0.49 1n0dA9 LYS 8 HG3 -0.29 -0.06 0.15 -0.04 1.46 1.22 1n0dA9 LYS 8 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1n0dA9 LYS 8 HD3 -0.15 0.02 0.01 -0.04 1.68 1.52 1n0dA9 LYS 8 HE2 -0.08 0.01 0.05 -0.04 2.99 2.93 1n0dA9 LYS 8 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 1n0dA9 LEU 9 H -0.47 0.22 0.17 -0.55 8.37 7.75 1n0dA9 LEU 9 HA -0.63 0.24 0.85 -0.75 4.35 4.06 1n0dA9 LEU 9 HB2 -1.51 -0.01 -0.06 -0.04 1.64 0.02 1n0dA9 LEU 9 HB3 -0.58 -0.00 0.03 -0.04 1.64 1.05 1n0dA9 LEU 9 HG -0.42 0.03 -0.23 -0.04 1.64 0.98 1n0dA9 LEU 9 HD13 -1.01 0.01 -0.31 -0.04 0.93 -0.42 1n0dA9 LEU 9 HD23 -0.35 -0.00 -0.12 -0.04 0.89 0.37 1n0dA9 HIS 10 H -0.16 0.72 0.33 -0.55 8.41 8.75 1n0dA9 HIS 10 HA -0.11 0.13 0.79 -0.75 4.63 4.69 1n0dA9 HIS 10 HB2 -0.06 0.00 0.06 -0.04 3.26 3.23 1n0dA9 HIS 10 HB3 -0.05 0.04 0.03 -0.04 3.20 3.17 1n0dA9 HIS 10 HD2 -0.02 0.04 -0.17 -0.04 6.97 6.77 1n0dA9 HIS 10 HE1 -0.01 -0.00 -0.05 -0.04 7.75 7.64 1n0dA9 CYS 11 H 0.01 0.23 0.05 -0.55 8.50 8.24 1n0dA9 CYS 11 HA -0.03 0.19 0.68 -0.75 4.58 4.67 1n0dA9 CYS 11 HB2 -0.04 0.03 0.04 -0.04 2.97 2.95 1n0dA9 CYS 11 HB3 -0.04 0.07 0.05 -0.04 2.97 3.01