============================================================================= 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 0.453 5.119 -9.909 -99.200 -91.000 TRP6 3 1.020 -0.473 5.118 -7.694 -99.200 -91.000 HIS 9 0.900 1.660 -3.856 -6.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA4 CYS 2 H -0.04 0.19 0.15 -0.55 8.50 8.24 1n0dA4 CYS 2 HA -0.08 -0.09 0.35 -0.75 4.58 4.00 1n0dA4 CYS 2 HB2 -0.16 -0.05 -0.05 -0.04 2.97 2.67 1n0dA4 CYS 2 HB3 -0.24 0.09 -0.07 -0.04 2.97 2.71 1n0dA4 VAL 3 H -0.14 0.80 0.25 -0.55 8.24 8.60 1n0dA4 VAL 3 HA -0.04 0.14 0.91 -0.75 4.13 4.38 1n0dA4 VAL 3 HB 0.00 0.04 -0.10 -0.04 2.12 2.03 1n0dA4 VAL 3 HG13 -0.01 0.00 -0.19 -0.04 0.97 0.73 1n0dA4 VAL 3 HG23 -0.03 -0.00 -0.07 -0.04 0.95 0.81 1n0dA4 TRP 4 H 0.14 0.19 0.10 -0.55 7.97 7.85 1n0dA4 TRP 4 HA 0.05 0.20 0.60 -0.75 4.62 4.72 1n0dA4 TRP 4 HB2 0.02 -0.01 0.14 -0.04 3.23 3.34 1n0dA4 TRP 4 HB3 0.02 0.04 -0.11 -0.04 3.23 3.14 1n0dA4 TRP 4 HD1 0.01 0.01 -0.03 -0.04 7.22 7.17 1n0dA4 TRP 4 HE1 0.01 0.01 -0.08 -0.04 10.20 10.10 1n0dA4 TRP 4 HE3 0.03 -0.03 -0.55 -0.04 7.59 7.00 1n0dA4 TRP 4 HZ2 0.00 0.00 -0.07 -0.04 7.44 7.33 1n0dA4 TRP 4 HZ3 0.01 0.20 -0.26 -0.04 7.13 7.04 1n0dA4 TRP 4 HH2 0.00 0.01 -0.05 -0.04 7.19 7.11 1n0dA4 GLU 5 H 0.19 0.85 0.26 -0.55 8.60 9.36 1n0dA4 GLU 5 HA 0.09 0.11 0.81 -0.75 4.29 4.54 1n0dA4 GLU 5 HB2 -0.06 0.01 0.01 -0.04 2.09 2.01 1n0dA4 GLU 5 HB3 0.04 0.01 0.21 -0.04 1.99 2.21 1n0dA4 GLU 5 HG2 0.00 -0.03 -0.10 -0.04 2.34 2.17 1n0dA4 GLU 5 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 1n0dA4 GLY 6 H 0.11 0.27 0.04 -0.55 8.43 8.30 1n0dA4 GLY 6 HA2 0.07 0.06 0.36 -0.51 4.01 3.99 1n0dA4 GLY 6 HA3 0.08 0.05 0.43 -0.51 4.01 4.06 1n0dA4 ASN 7 H 0.16 0.45 0.43 -0.55 8.53 9.03 1n0dA4 ASN 7 HA 0.17 0.14 0.55 -0.75 4.76 4.86 1n0dA4 ASN 7 HB2 0.08 0.00 0.13 -0.04 2.88 3.05 1n0dA4 ASN 7 HB3 0.06 0.01 -0.18 -0.04 2.79 2.64 1n0dA4 ASN 7 HD21 0.13 -0.00 -0.10 -0.04 7.03 7.02 1n0dA4 ASN 7 HD22 0.08 -0.02 -0.09 -0.04 7.74 7.67 1n0dA4 LYS 8 H 0.27 0.48 0.15 -0.55 8.42 8.77 1n0dA4 LYS 8 HA 0.15 0.11 0.78 -0.75 4.32 4.60 1n0dA4 LYS 8 HB2 0.26 0.02 0.13 -0.04 1.87 2.24 1n0dA4 LYS 8 HB3 -0.04 0.03 0.00 -0.04 1.79 1.74 1n0dA4 LYS 8 HG2 0.06 0.02 -0.01 -0.04 1.46 1.48 1n0dA4 LYS 8 HG3 0.11 0.06 -0.23 -0.04 1.46 1.36 1n0dA4 LYS 8 HD2 0.13 -0.08 0.05 -0.04 1.69 1.75 1n0dA4 LYS 8 HD3 0.16 0.01 0.03 -0.04 1.68 1.84 1n0dA4 LYS 8 HE2 0.07 0.01 -0.01 -0.04 2.99 3.02 1n0dA4 LYS 8 HE3 0.07 0.02 -0.04 -0.04 2.99 3.00 1n0dA4 LEU 9 H -0.25 0.18 0.12 -0.55 8.37 7.87 1n0dA4 LEU 9 HA -0.74 0.25 0.77 -0.75 4.35 3.87 1n0dA4 LEU 9 HB2 -1.92 -0.00 -0.02 -0.04 1.64 -0.34 1n0dA4 LEU 9 HB3 -0.53 -0.01 0.15 -0.04 1.64 1.21 1n0dA4 LEU 9 HG -0.45 0.01 -0.23 -0.04 1.64 0.93 1n0dA4 LEU 9 HD13 -1.22 0.02 -0.27 -0.04 0.93 -0.59 1n0dA4 LEU 9 HD23 -0.33 -0.00 -0.07 -0.04 0.89 0.45 1n0dA4 HIS 10 H -0.07 0.68 0.35 -0.55 8.41 8.81 1n0dA4 HIS 10 HA -0.12 0.15 0.79 -0.75 4.63 4.70 1n0dA4 HIS 10 HB2 -0.09 0.02 0.10 -0.04 3.26 3.24 1n0dA4 HIS 10 HB3 -0.07 0.01 0.09 -0.04 3.20 3.19 1n0dA4 HIS 10 HD2 -0.07 0.14 -0.18 -0.04 6.97 6.81 1n0dA4 HIS 10 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.68 1n0dA4 CYS 11 H 0.00 0.24 0.06 -0.55 8.50 8.25 1n0dA4 CYS 11 HA -0.06 0.16 0.70 -0.75 4.58 4.63 1n0dA4 CYS 11 HB2 -0.06 0.01 -0.01 -0.04 2.97 2.88 1n0dA4 CYS 11 HB3 -0.05 0.05 0.02 -0.04 2.97 2.95