============================================================================= 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 0.304 4.763 -9.766 -99.200 -91.000 TRP6 3 1.020 -0.740 4.901 -7.611 -99.200 -91.000 HIS 9 0.900 1.992 -4.292 -7.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA12 CYS 2 H -0.03 0.23 0.15 -0.55 8.50 8.30 1n0dA12 CYS 2 HA -0.06 -0.06 0.42 -0.75 4.58 4.12 1n0dA12 CYS 2 HB2 -0.13 -0.05 -0.02 -0.04 2.97 2.73 1n0dA12 CYS 2 HB3 -0.22 0.09 -0.07 -0.04 2.97 2.73 1n0dA12 VAL 3 H -0.07 0.70 0.32 -0.55 8.24 8.64 1n0dA12 VAL 3 HA 0.03 0.16 0.81 -0.75 4.13 4.38 1n0dA12 VAL 3 HB 0.05 0.01 0.08 -0.04 2.12 2.21 1n0dA12 VAL 3 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 1n0dA12 VAL 3 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.77 1n0dA12 TRP 4 H 0.24 0.20 0.13 -0.55 7.97 8.00 1n0dA12 TRP 4 HA 0.06 0.16 0.77 -0.75 4.62 4.86 1n0dA12 TRP 4 HB2 0.02 -0.00 0.08 -0.04 3.23 3.28 1n0dA12 TRP 4 HB3 0.02 0.02 -0.23 -0.04 3.23 3.01 1n0dA12 TRP 4 HD1 0.01 0.00 -0.09 -0.04 7.22 7.11 1n0dA12 TRP 4 HE1 0.01 0.02 -0.10 -0.04 10.20 10.09 1n0dA12 TRP 4 HE3 0.03 -0.02 -0.59 -0.04 7.59 6.97 1n0dA12 TRP 4 HZ2 0.01 0.01 -0.08 -0.04 7.44 7.33 1n0dA12 TRP 4 HZ3 0.01 0.14 -0.42 -0.04 7.13 6.83 1n0dA12 TRP 4 HH2 0.01 0.02 -0.08 -0.04 7.19 7.10 1n0dA12 GLU 5 H 0.30 0.88 0.23 -0.55 8.60 9.46 1n0dA12 GLU 5 HA 0.09 0.13 0.90 -0.75 4.29 4.66 1n0dA12 GLU 5 HB2 -0.15 0.00 0.01 -0.04 2.09 1.91 1n0dA12 GLU 5 HB3 0.24 0.05 0.18 -0.04 1.99 2.41 1n0dA12 GLU 5 HG2 -0.02 0.01 0.01 -0.04 2.34 2.29 1n0dA12 GLU 5 HG3 0.08 -0.04 -0.06 -0.04 2.34 2.29 1n0dA12 GLY 6 H 0.12 0.29 -0.08 -0.55 8.43 8.21 1n0dA12 GLY 6 HA2 0.05 0.06 0.35 -0.51 4.01 3.97 1n0dA12 GLY 6 HA3 0.08 0.06 0.30 -0.51 4.01 3.93 1n0dA12 ASN 7 H 0.16 0.44 0.47 -0.55 8.53 9.05 1n0dA12 ASN 7 HA 0.06 0.14 0.62 -0.75 4.76 4.82 1n0dA12 ASN 7 HB2 0.05 0.00 0.16 -0.04 2.88 3.04 1n0dA12 ASN 7 HB3 0.03 0.02 -0.13 -0.04 2.79 2.67 1n0dA12 ASN 7 HD21 0.12 0.01 -0.14 -0.04 7.03 6.98 1n0dA12 ASN 7 HD22 0.07 -0.01 -0.07 -0.04 7.74 7.68 1n0dA12 LYS 8 H 0.34 0.40 0.05 -0.55 8.42 8.65 1n0dA12 LYS 8 HA 0.24 0.09 0.70 -0.75 4.32 4.60 1n0dA12 LYS 8 HB2 0.11 0.03 -0.03 -0.04 1.87 1.94 1n0dA12 LYS 8 HB3 0.15 0.04 0.13 -0.04 1.79 2.07 1n0dA12 LYS 8 HG2 -0.10 0.05 -0.21 -0.04 1.46 1.16 1n0dA12 LYS 8 HG3 -0.04 -0.02 0.09 -0.04 1.46 1.45 1n0dA12 LYS 8 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.63 1n0dA12 LYS 8 HD3 -0.10 0.01 -0.00 -0.04 1.68 1.55 1n0dA12 LYS 8 HE2 -0.00 0.01 0.04 -0.04 2.99 3.00 1n0dA12 LYS 8 HE3 0.04 -0.00 0.01 -0.04 2.99 2.99 1n0dA12 LEU 9 H -0.27 0.16 0.12 -0.55 8.37 7.83 1n0dA12 LEU 9 HA -0.64 0.16 0.73 -0.75 4.35 3.84 1n0dA12 LEU 9 HB2 -1.55 -0.01 0.02 -0.04 1.64 0.05 1n0dA12 LEU 9 HB3 -0.50 -0.02 0.09 -0.04 1.64 1.16 1n0dA12 LEU 9 HG -0.46 0.10 -0.18 -0.04 1.64 1.07 1n0dA12 LEU 9 HD13 -1.07 -0.00 -0.19 -0.04 0.93 -0.36 1n0dA12 LEU 9 HD23 -0.30 -0.01 -0.11 -0.04 0.89 0.43 1n0dA12 HIS 10 H -0.11 0.83 0.41 -0.55 8.41 9.00 1n0dA12 HIS 10 HA -0.11 0.12 0.76 -0.75 4.63 4.65 1n0dA12 HIS 10 HB2 -0.07 -0.02 0.03 -0.04 3.26 3.17 1n0dA12 HIS 10 HB3 -0.06 0.03 -0.03 -0.04 3.20 3.10 1n0dA12 HIS 10 HD2 -0.02 0.01 -0.22 -0.04 6.97 6.70 1n0dA12 HIS 10 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.68 1n0dA12 CYS 11 H -0.02 0.24 0.05 -0.55 8.50 8.22 1n0dA12 CYS 11 HA -0.04 0.17 0.71 -0.75 4.58 4.67 1n0dA12 CYS 11 HB2 -0.06 0.02 0.02 -0.04 2.97 2.91 1n0dA12 CYS 11 HB3 -0.05 0.05 0.04 -0.04 2.97 2.97