============================================================================= 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 0.036 4.553 -10.102 -99.200 -91.000 TRP6 3 1.020 -1.176 4.895 -8.057 -99.200 -91.000 HIS 9 0.900 1.868 -3.845 -6.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA11 CYS 2 H -0.02 0.21 0.14 -0.55 8.50 8.28 1n0dA11 CYS 2 HA -0.05 0.00 0.44 -0.75 4.58 4.22 1n0dA11 CYS 2 HB2 -0.11 -0.04 -0.03 -0.04 2.97 2.75 1n0dA11 CYS 2 HB3 -0.19 0.02 -0.15 -0.04 2.97 2.60 1n0dA11 VAL 3 H -0.04 0.71 0.32 -0.55 8.24 8.68 1n0dA11 VAL 3 HA 0.07 0.11 0.83 -0.75 4.13 4.38 1n0dA11 VAL 3 HB 0.07 0.08 0.02 -0.04 2.12 2.25 1n0dA11 VAL 3 HG13 0.04 0.00 -0.06 -0.04 0.97 0.92 1n0dA11 VAL 3 HG23 0.02 -0.02 -0.01 -0.04 0.95 0.90 1n0dA11 TRP 4 H 0.32 0.16 0.17 -0.55 7.97 8.08 1n0dA11 TRP 4 HA 0.07 0.13 0.78 -0.75 4.62 4.85 1n0dA11 TRP 4 HB2 0.02 0.02 0.14 -0.04 3.23 3.37 1n0dA11 TRP 4 HB3 0.03 -0.07 0.02 -0.04 3.23 3.17 1n0dA11 TRP 4 HD1 0.02 0.00 0.03 -0.04 7.22 7.22 1n0dA11 TRP 4 HE1 0.01 0.02 -0.05 -0.04 10.20 10.13 1n0dA11 TRP 4 HE3 0.02 -0.05 -0.38 -0.04 7.59 7.14 1n0dA11 TRP 4 HZ2 0.00 0.00 -0.06 -0.04 7.44 7.34 1n0dA11 TRP 4 HZ3 0.00 0.08 -0.46 -0.04 7.13 6.71 1n0dA11 TRP 4 HH2 -0.00 0.01 -0.09 -0.04 7.19 7.07 1n0dA11 GLU 5 H 0.32 0.79 0.33 -0.55 8.60 9.50 1n0dA11 GLU 5 HA 0.12 0.16 0.68 -0.75 4.29 4.50 1n0dA11 GLU 5 HB2 0.22 0.02 -0.01 -0.04 2.09 2.27 1n0dA11 GLU 5 HB3 0.25 -0.05 0.02 -0.04 1.99 2.16 1n0dA11 GLU 5 HG2 0.15 -0.01 -0.00 -0.04 2.34 2.44 1n0dA11 GLU 5 HG3 0.09 -0.02 0.11 -0.04 2.34 2.48 1n0dA11 GLY 6 H 0.37 0.13 -0.21 -0.55 8.43 8.17 1n0dA11 GLY 6 HA2 0.07 0.07 0.29 -0.51 4.01 3.93 1n0dA11 GLY 6 HA3 0.09 0.16 0.77 -0.51 4.01 4.52 1n0dA11 ASN 7 H 0.14 0.22 -0.00 -0.55 8.53 8.34 1n0dA11 ASN 7 HA 0.12 0.17 0.63 -0.75 4.76 4.92 1n0dA11 ASN 7 HB2 0.09 0.03 0.13 -0.04 2.88 3.08 1n0dA11 ASN 7 HB3 0.06 0.01 0.06 -0.04 2.79 2.88 1n0dA11 ASN 7 HD21 0.08 0.01 -0.07 -0.04 7.03 7.01 1n0dA11 ASN 7 HD22 0.07 0.00 -0.11 -0.04 7.74 7.66 1n0dA11 LYS 8 H 0.36 0.03 -0.28 -0.55 8.42 7.97 1n0dA11 LYS 8 HA 0.08 0.18 0.75 -0.75 4.32 4.58 1n0dA11 LYS 8 HB2 0.08 0.06 -0.18 -0.04 1.87 1.79 1n0dA11 LYS 8 HB3 0.15 -0.07 -0.05 -0.04 1.79 1.78 1n0dA11 LYS 8 HG2 -0.24 0.05 -0.26 -0.04 1.46 0.98 1n0dA11 LYS 8 HG3 -0.13 0.02 0.05 -0.04 1.46 1.36 1n0dA11 LYS 8 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 1n0dA11 LYS 8 HD3 0.13 -0.03 -0.07 -0.04 1.68 1.68 1n0dA11 LYS 8 HE2 -0.34 0.01 -0.05 -0.04 2.99 2.57 1n0dA11 LYS 8 HE3 -0.19 0.03 0.00 -0.04 2.99 2.79 1n0dA11 LEU 9 H -0.32 0.21 0.14 -0.55 8.37 7.86 1n0dA11 LEU 9 HA -0.52 0.12 0.80 -0.75 4.35 4.00 1n0dA11 LEU 9 HB2 -1.37 0.00 -0.07 -0.04 1.64 0.16 1n0dA11 LEU 9 HB3 -0.52 0.00 -0.00 -0.04 1.64 1.08 1n0dA11 LEU 9 HG -0.42 0.05 -0.27 -0.04 1.64 0.96 1n0dA11 LEU 9 HD13 -1.25 0.02 -0.35 -0.04 0.93 -0.69 1n0dA11 LEU 9 HD23 -0.41 0.00 -0.12 -0.04 0.89 0.31 1n0dA11 HIS 10 H -0.09 0.72 0.30 -0.55 8.41 8.79 1n0dA11 HIS 10 HA -0.10 0.12 0.77 -0.75 4.63 4.67 1n0dA11 HIS 10 HB2 -0.06 0.06 0.08 -0.04 3.26 3.30 1n0dA11 HIS 10 HB3 -0.05 0.03 0.02 -0.04 3.20 3.16 1n0dA11 HIS 10 HD2 -0.03 0.01 0.01 -0.04 6.97 6.91 1n0dA11 HIS 10 HE1 0.01 -0.04 -0.13 -0.04 7.75 7.55 1n0dA11 CYS 11 H -0.02 0.24 0.05 -0.55 8.50 8.23 1n0dA11 CYS 11 HA -0.04 0.18 0.70 -0.75 4.58 4.68 1n0dA11 CYS 11 HB2 -0.06 0.02 0.03 -0.04 2.97 2.93 1n0dA11 CYS 11 HB3 -0.05 0.06 0.04 -0.04 2.97 2.99