============================================================================= 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 -0.096 4.838 -10.203 -99.200 -91.000 TRP6 3 1.020 -1.303 4.910 -8.128 -99.200 -91.000 HIS 9 0.900 1.751 -3.754 -6.400 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA8 CYS 2 H -0.03 0.17 0.14 -0.55 8.50 8.23 1n0dA8 CYS 2 HA -0.05 -0.00 0.37 -0.75 4.58 4.14 1n0dA8 CYS 2 HB2 -0.14 -0.03 -0.11 -0.04 2.97 2.64 1n0dA8 CYS 2 HB3 -0.18 0.01 -0.23 -0.04 2.97 2.53 1n0dA8 VAL 3 H -0.06 0.79 0.30 -0.55 8.24 8.73 1n0dA8 VAL 3 HA 0.03 0.10 0.88 -0.75 4.13 4.39 1n0dA8 VAL 3 HB 0.07 0.07 0.03 -0.04 2.12 2.26 1n0dA8 VAL 3 HG13 0.03 0.00 -0.14 -0.04 0.97 0.82 1n0dA8 VAL 3 HG23 0.04 -0.00 0.00 -0.04 0.95 0.95 1n0dA8 TRP 4 H 0.24 0.14 0.16 -0.55 7.97 7.97 1n0dA8 TRP 4 HA 0.04 0.19 0.73 -0.75 4.62 4.81 1n0dA8 TRP 4 HB2 0.02 -0.01 0.09 -0.04 3.23 3.29 1n0dA8 TRP 4 HB3 0.02 -0.02 -0.12 -0.04 3.23 3.07 1n0dA8 TRP 4 HD1 0.01 0.00 -0.01 -0.04 7.22 7.18 1n0dA8 TRP 4 HE1 -0.00 0.01 -0.07 -0.04 10.20 10.10 1n0dA8 TRP 4 HE3 0.00 0.02 -0.37 -0.04 7.59 7.21 1n0dA8 TRP 4 HZ2 -0.01 0.00 -0.09 -0.04 7.44 7.30 1n0dA8 TRP 4 HZ3 -0.02 0.12 -0.56 -0.04 7.13 6.63 1n0dA8 TRP 4 HH2 -0.01 0.02 -0.12 -0.04 7.19 7.04 1n0dA8 GLU 5 H 0.38 0.86 0.25 -0.55 8.60 9.55 1n0dA8 GLU 5 HA 0.17 0.13 0.73 -0.75 4.29 4.58 1n0dA8 GLU 5 HB2 0.21 0.07 -0.10 -0.04 2.09 2.23 1n0dA8 GLU 5 HB3 0.32 -0.04 0.15 -0.04 1.99 2.39 1n0dA8 GLU 5 HG2 0.11 -0.04 -0.05 -0.04 2.34 2.33 1n0dA8 GLU 5 HG3 0.06 0.04 0.03 -0.04 2.34 2.43 1n0dA8 GLY 6 H 0.14 0.22 -0.03 -0.55 8.43 8.21 1n0dA8 GLY 6 HA2 0.04 0.06 0.38 -0.51 4.01 3.97 1n0dA8 GLY 6 HA3 0.07 0.08 0.35 -0.51 4.01 4.00 1n0dA8 ASN 7 H 0.17 0.58 0.53 -0.55 8.53 9.27 1n0dA8 ASN 7 HA 0.11 0.12 0.59 -0.75 4.76 4.83 1n0dA8 ASN 7 HB2 0.07 -0.03 0.01 -0.04 2.88 2.90 1n0dA8 ASN 7 HB3 0.09 -0.00 0.12 -0.04 2.79 2.96 1n0dA8 ASN 7 HD21 -0.03 0.54 -0.02 -0.04 7.03 7.48 1n0dA8 ASN 7 HD22 -0.03 -0.05 0.01 -0.04 7.74 7.63 1n0dA8 LYS 8 H 0.31 0.32 0.12 -0.55 8.42 8.61 1n0dA8 LYS 8 HA 0.06 0.16 0.79 -0.75 4.32 4.58 1n0dA8 LYS 8 HB2 0.06 -0.01 -0.01 -0.04 1.87 1.87 1n0dA8 LYS 8 HB3 -0.18 0.03 0.06 -0.04 1.79 1.66 1n0dA8 LYS 8 HG2 0.06 0.02 -0.02 -0.04 1.46 1.47 1n0dA8 LYS 8 HG3 0.07 0.08 -0.21 -0.04 1.46 1.36 1n0dA8 LYS 8 HD2 0.14 -0.18 0.07 -0.04 1.69 1.68 1n0dA8 LYS 8 HD3 0.18 0.03 0.07 -0.04 1.68 1.92 1n0dA8 LYS 8 HE2 0.09 0.01 -0.01 -0.04 2.99 3.04 1n0dA8 LYS 8 HE3 0.07 0.02 -0.04 -0.04 2.99 3.00 1n0dA8 LEU 9 H -0.38 0.23 0.13 -0.55 8.37 7.81 1n0dA8 LEU 9 HA -0.55 0.17 0.81 -0.75 4.35 4.03 1n0dA8 LEU 9 HB2 -1.56 0.00 -0.13 -0.04 1.64 -0.09 1n0dA8 LEU 9 HB3 -0.58 0.00 0.06 -0.04 1.64 1.09 1n0dA8 LEU 9 HG -0.41 -0.00 -0.34 -0.04 1.64 0.84 1n0dA8 LEU 9 HD13 -0.91 0.02 -0.35 -0.04 0.93 -0.35 1n0dA8 LEU 9 HD23 -0.46 0.00 -0.12 -0.04 0.89 0.27 1n0dA8 HIS 10 H -0.12 0.74 0.26 -0.55 8.41 8.75 1n0dA8 HIS 10 HA -0.09 0.14 0.85 -0.75 4.63 4.77 1n0dA8 HIS 10 HB2 -0.05 0.07 0.11 -0.04 3.26 3.36 1n0dA8 HIS 10 HB3 -0.04 0.02 0.01 -0.04 3.20 3.14 1n0dA8 HIS 10 HD2 -0.00 0.05 -0.16 -0.04 6.97 6.81 1n0dA8 HIS 10 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 1n0dA8 CYS 11 H -0.01 0.24 0.06 -0.55 8.50 8.24 1n0dA8 CYS 11 HA -0.04 0.18 0.69 -0.75 4.58 4.66 1n0dA8 CYS 11 HB2 -0.05 0.02 0.06 -0.04 2.97 2.96 1n0dA8 CYS 11 HB3 -0.04 0.05 0.05 -0.04 2.97 2.99