============================================================================= 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 0.272 4.894 -9.767 -99.200 -91.000 TRP6 3 1.020 -0.574 5.123 -7.530 -99.200 -91.000 HIS 9 0.900 1.679 -3.825 -6.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA16 CYS 2 H -0.03 0.18 0.14 -0.55 8.50 8.23 1n0dA16 CYS 2 HA -0.08 0.03 0.39 -0.75 4.58 4.17 1n0dA16 CYS 2 HB2 -0.12 -0.02 -0.06 -0.04 2.97 2.72 1n0dA16 CYS 2 HB3 -0.24 -0.00 -0.16 -0.04 2.97 2.53 1n0dA16 VAL 3 H -0.13 0.80 0.34 -0.55 8.24 8.70 1n0dA16 VAL 3 HA -0.02 0.15 0.87 -0.75 4.13 4.37 1n0dA16 VAL 3 HB 0.05 0.01 -0.02 -0.04 2.12 2.13 1n0dA16 VAL 3 HG13 0.02 0.02 -0.16 -0.04 0.97 0.80 1n0dA16 VAL 3 HG23 0.03 0.01 -0.05 -0.04 0.95 0.90 1n0dA16 TRP 4 H 0.21 0.18 0.13 -0.55 7.97 7.95 1n0dA16 TRP 4 HA -0.04 0.26 0.75 -0.75 4.62 4.83 1n0dA16 TRP 4 HB2 -0.00 -0.01 0.09 -0.04 3.23 3.26 1n0dA16 TRP 4 HB3 -0.02 0.03 -0.25 -0.04 3.23 2.95 1n0dA16 TRP 4 HD1 -0.01 0.00 -0.04 -0.04 7.22 7.13 1n0dA16 TRP 4 HE1 -0.01 0.01 -0.10 -0.04 10.20 10.06 1n0dA16 TRP 4 HE3 -0.05 -0.03 -0.73 -0.04 7.59 6.74 1n0dA16 TRP 4 HZ2 -0.02 -0.00 -0.08 -0.04 7.44 7.30 1n0dA16 TRP 4 HZ3 -0.04 0.20 -0.15 -0.04 7.13 7.09 1n0dA16 TRP 4 HH2 -0.03 0.00 -0.06 -0.04 7.19 7.07 1n0dA16 GLU 5 H 0.10 0.83 0.24 -0.55 8.60 9.23 1n0dA16 GLU 5 HA 0.14 0.12 0.76 -0.75 4.29 4.55 1n0dA16 GLU 5 HB2 0.27 0.02 0.03 -0.04 2.09 2.37 1n0dA16 GLU 5 HB3 0.15 0.01 0.20 -0.04 1.99 2.32 1n0dA16 GLU 5 HG2 0.20 0.01 0.02 -0.04 2.34 2.54 1n0dA16 GLU 5 HG3 0.13 -0.03 0.00 -0.04 2.34 2.40 1n0dA16 GLY 6 H 0.13 0.35 -0.08 -0.55 8.43 8.27 1n0dA16 GLY 6 HA2 0.06 0.06 0.36 -0.51 4.01 3.97 1n0dA16 GLY 6 HA3 0.07 0.07 0.36 -0.51 4.01 4.00 1n0dA16 ASN 7 H 0.12 0.52 0.38 -0.55 8.53 9.00 1n0dA16 ASN 7 HA 0.08 0.13 0.58 -0.75 4.76 4.80 1n0dA16 ASN 7 HB2 0.05 -0.00 0.12 -0.04 2.88 3.00 1n0dA16 ASN 7 HB3 0.02 0.04 -0.11 -0.04 2.79 2.71 1n0dA16 ASN 7 HD21 0.03 -0.02 -0.08 -0.04 7.03 6.93 1n0dA16 ASN 7 HD22 0.04 0.01 -0.01 -0.04 7.74 7.74 1n0dA16 LYS 8 H 0.16 0.31 0.11 -0.55 8.42 8.44 1n0dA16 LYS 8 HA 0.08 0.15 0.80 -0.75 4.32 4.59 1n0dA16 LYS 8 HB2 -0.13 0.00 0.11 -0.04 1.87 1.82 1n0dA16 LYS 8 HB3 -0.29 0.08 0.00 -0.04 1.79 1.55 1n0dA16 LYS 8 HG2 0.01 0.04 -0.01 -0.04 1.46 1.46 1n0dA16 LYS 8 HG3 0.05 -0.08 -0.09 -0.04 1.46 1.30 1n0dA16 LYS 8 HD2 0.05 -0.00 0.00 -0.04 1.69 1.70 1n0dA16 LYS 8 HD3 0.08 0.00 0.03 -0.04 1.68 1.76 1n0dA16 LYS 8 HE2 0.14 -0.01 0.00 -0.04 2.99 3.08 1n0dA16 LYS 8 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.96 1n0dA16 LEU 9 H -0.37 0.17 0.15 -0.55 8.37 7.78 1n0dA16 LEU 9 HA -0.75 0.25 0.90 -0.75 4.35 4.00 1n0dA16 LEU 9 HB2 -1.66 0.00 -0.02 -0.04 1.64 -0.08 1n0dA16 LEU 9 HB3 -0.58 -0.02 0.03 -0.04 1.64 1.03 1n0dA16 LEU 9 HG -0.51 0.02 -0.23 -0.04 1.64 0.88 1n0dA16 LEU 9 HD13 -1.36 0.00 -0.35 -0.04 0.93 -0.82 1n0dA16 LEU 9 HD23 -0.40 -0.01 -0.13 -0.04 0.89 0.32 1n0dA16 HIS 10 H -0.28 0.81 0.37 -0.55 8.41 8.76 1n0dA16 HIS 10 HA -0.11 0.11 0.78 -0.75 4.63 4.66 1n0dA16 HIS 10 HB2 -0.07 -0.00 0.10 -0.04 3.26 3.25 1n0dA16 HIS 10 HB3 -0.06 0.04 0.03 -0.04 3.20 3.17 1n0dA16 HIS 10 HD2 -0.01 -0.03 -0.06 -0.04 6.97 6.83 1n0dA16 HIS 10 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.66 1n0dA16 CYS 11 H 0.01 0.21 0.04 -0.55 8.50 8.22 1n0dA16 CYS 11 HA -0.05 0.18 0.67 -0.75 4.58 4.62 1n0dA16 CYS 11 HB2 -0.05 0.03 0.03 -0.04 2.97 2.94 1n0dA16 CYS 11 HB3 -0.05 0.06 0.04 -0.04 2.97 2.98