============================================================================= 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 0.723 4.392 -10.100 -99.200 -91.000 TRP6 3 1.020 -0.358 4.676 -7.974 -99.200 -91.000 HIS 9 0.900 2.000 -4.056 -7.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA7 CYS 2 H -0.01 0.14 0.14 -0.55 8.50 8.22 1n0dA7 CYS 2 HA -0.08 -0.05 0.38 -0.75 4.58 4.08 1n0dA7 CYS 2 HB2 -0.10 -0.03 -0.04 -0.04 2.97 2.75 1n0dA7 CYS 2 HB3 -0.28 0.04 -0.06 -0.04 2.97 2.63 1n0dA7 VAL 3 H -0.13 0.83 0.38 -0.55 8.24 8.77 1n0dA7 VAL 3 HA 0.04 0.16 0.81 -0.75 4.13 4.39 1n0dA7 VAL 3 HB 0.05 -0.03 0.09 -0.04 2.12 2.20 1n0dA7 VAL 3 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 1n0dA7 VAL 3 HG23 -0.00 0.00 -0.15 -0.04 0.95 0.76 1n0dA7 TRP 4 H 0.23 0.20 0.15 -0.55 7.97 7.99 1n0dA7 TRP 4 HA 0.06 0.21 0.74 -0.75 4.62 4.88 1n0dA7 TRP 4 HB2 0.02 -0.03 0.11 -0.04 3.23 3.29 1n0dA7 TRP 4 HB3 0.02 0.07 -0.11 -0.04 3.23 3.17 1n0dA7 TRP 4 HD1 0.02 -0.00 -0.12 -0.04 7.22 7.07 1n0dA7 TRP 4 HE1 0.01 0.00 -0.12 -0.04 10.20 10.05 1n0dA7 TRP 4 HE3 0.00 0.09 -0.48 -0.04 7.59 7.16 1n0dA7 TRP 4 HZ2 -0.00 -0.01 -0.10 -0.04 7.44 7.29 1n0dA7 TRP 4 HZ3 -0.02 0.09 -0.44 -0.04 7.13 6.72 1n0dA7 TRP 4 HH2 -0.01 -0.00 -0.11 -0.04 7.19 7.03 1n0dA7 GLU 5 H 0.24 0.78 0.19 -0.55 8.60 9.27 1n0dA7 GLU 5 HA 0.17 0.13 0.83 -0.75 4.29 4.66 1n0dA7 GLU 5 HB2 0.30 0.00 0.00 -0.04 2.09 2.35 1n0dA7 GLU 5 HB3 0.25 -0.01 0.12 -0.04 1.99 2.31 1n0dA7 GLU 5 HG2 0.18 0.01 0.01 -0.04 2.34 2.50 1n0dA7 GLU 5 HG3 0.12 -0.03 -0.02 -0.04 2.34 2.37 1n0dA7 GLY 6 H 0.18 0.34 -0.17 -0.55 8.43 8.23 1n0dA7 GLY 6 HA2 0.08 0.06 0.33 -0.51 4.01 3.97 1n0dA7 GLY 6 HA3 0.09 0.03 0.38 -0.51 4.01 4.00 1n0dA7 ASN 7 H 0.12 0.32 0.46 -0.55 8.53 8.89 1n0dA7 ASN 7 HA 0.09 0.13 0.61 -0.75 4.76 4.84 1n0dA7 ASN 7 HB2 0.05 -0.04 0.09 -0.04 2.88 2.94 1n0dA7 ASN 7 HB3 0.07 0.02 0.04 -0.04 2.79 2.88 1n0dA7 ASN 7 HD21 0.09 0.02 0.22 -0.04 7.03 7.32 1n0dA7 ASN 7 HD22 0.04 -0.01 0.06 -0.04 7.74 7.79 1n0dA7 LYS 8 H 0.25 0.40 -0.13 -0.55 8.42 8.38 1n0dA7 LYS 8 HA 0.09 0.15 0.77 -0.75 4.32 4.58 1n0dA7 LYS 8 HB2 -0.00 -0.00 0.03 -0.04 1.87 1.85 1n0dA7 LYS 8 HB3 -0.12 0.03 0.06 -0.04 1.79 1.71 1n0dA7 LYS 8 HG2 0.03 0.07 -0.12 -0.04 1.46 1.39 1n0dA7 LYS 8 HG3 0.07 -0.09 -0.12 -0.04 1.46 1.28 1n0dA7 LYS 8 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.64 1n0dA7 LYS 8 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 1n0dA7 LYS 8 HE2 0.06 -0.02 0.02 -0.04 2.99 3.01 1n0dA7 LYS 8 HE3 0.08 0.00 0.02 -0.04 2.99 3.05 1n0dA7 LEU 9 H -0.32 0.19 0.17 -0.55 8.37 7.86 1n0dA7 LEU 9 HA -0.72 0.21 0.96 -0.75 4.35 4.05 1n0dA7 LEU 9 HB2 -2.45 0.03 -0.12 -0.04 1.64 -0.93 1n0dA7 LEU 9 HB3 -0.78 -0.03 0.03 -0.04 1.64 0.83 1n0dA7 LEU 9 HG -0.63 0.07 -0.10 -0.04 1.64 0.93 1n0dA7 LEU 9 HD13 -0.52 -0.00 -0.10 -0.04 0.93 0.27 1n0dA7 LEU 9 HD23 -0.28 -0.02 -0.25 -0.04 0.89 0.31 1n0dA7 HIS 10 H -0.27 0.76 0.37 -0.55 8.41 8.72 1n0dA7 HIS 10 HA -0.14 0.14 0.76 -0.75 4.63 4.64 1n0dA7 HIS 10 HB2 -0.10 -0.04 -0.04 -0.04 3.26 3.04 1n0dA7 HIS 10 HB3 -0.08 0.02 0.00 -0.04 3.20 3.10 1n0dA7 HIS 10 HD2 -0.07 -0.03 -0.22 -0.04 6.97 6.60 1n0dA7 HIS 10 HE1 -0.02 0.01 -0.06 -0.04 7.75 7.63 1n0dA7 CYS 11 H -0.01 0.29 0.06 -0.55 8.50 8.29 1n0dA7 CYS 11 HA -0.05 0.18 0.70 -0.75 4.58 4.66 1n0dA7 CYS 11 HB2 -0.05 0.03 0.04 -0.04 2.97 2.95 1n0dA7 CYS 11 HB3 -0.05 0.08 0.07 -0.04 2.97 3.03