============================================================================= 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 0.015 4.864 -10.125 -99.200 -91.000 TRP6 3 1.020 -1.170 4.941 -8.039 -99.200 -91.000 HIS 9 0.900 1.689 -4.110 -7.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA1 CYS 2 H -0.03 0.17 0.14 -0.55 8.50 8.23 1n0dA1 CYS 2 HA -0.05 0.01 0.38 -0.75 4.58 4.17 1n0dA1 CYS 2 HB2 -0.14 -0.04 -0.17 -0.04 2.97 2.58 1n0dA1 CYS 2 HB3 -0.16 0.00 -0.27 -0.04 2.97 2.50 1n0dA1 VAL 3 H -0.05 0.75 0.31 -0.55 8.24 8.69 1n0dA1 VAL 3 HA 0.02 0.13 0.84 -0.75 4.13 4.37 1n0dA1 VAL 3 HB 0.05 0.08 0.04 -0.04 2.12 2.25 1n0dA1 VAL 3 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1n0dA1 VAL 3 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 1n0dA1 TRP 4 H 0.26 0.19 0.18 -0.55 7.97 8.06 1n0dA1 TRP 4 HA 0.06 0.13 0.80 -0.75 4.62 4.86 1n0dA1 TRP 4 HB2 0.02 0.01 0.16 -0.04 3.23 3.37 1n0dA1 TRP 4 HB3 0.02 0.02 0.02 -0.04 3.23 3.25 1n0dA1 TRP 4 HD1 0.01 0.01 0.01 -0.04 7.22 7.21 1n0dA1 TRP 4 HE1 0.01 0.01 -0.05 -0.04 10.20 10.13 1n0dA1 TRP 4 HE3 0.03 0.04 -0.34 -0.04 7.59 7.29 1n0dA1 TRP 4 HZ2 0.01 0.00 -0.06 -0.04 7.44 7.35 1n0dA1 TRP 4 HZ3 0.02 0.09 -0.52 -0.04 7.13 6.67 1n0dA1 TRP 4 HH2 0.01 0.02 -0.08 -0.04 7.19 7.10 1n0dA1 GLU 5 H 0.34 0.59 0.25 -0.55 8.60 9.23 1n0dA1 GLU 5 HA 0.08 0.19 0.79 -0.75 4.29 4.59 1n0dA1 GLU 5 HB2 -0.13 0.01 -0.12 -0.04 2.09 1.81 1n0dA1 GLU 5 HB3 0.05 -0.01 0.06 -0.04 1.99 2.05 1n0dA1 GLU 5 HG2 -0.23 -0.01 0.03 -0.04 2.34 2.09 1n0dA1 GLU 5 HG3 -0.02 -0.01 0.15 -0.04 2.34 2.41 1n0dA1 GLY 6 H 0.26 0.17 -0.10 -0.55 8.43 8.21 1n0dA1 GLY 6 HA2 0.06 0.07 0.30 -0.51 4.01 3.93 1n0dA1 GLY 6 HA3 0.10 0.13 0.84 -0.51 4.01 4.56 1n0dA1 ASN 7 H 0.13 0.21 0.09 -0.55 8.53 8.42 1n0dA1 ASN 7 HA 0.10 0.15 0.52 -0.75 4.76 4.78 1n0dA1 ASN 7 HB2 0.08 0.03 0.14 -0.04 2.88 3.09 1n0dA1 ASN 7 HB3 0.06 0.00 0.08 -0.04 2.79 2.89 1n0dA1 ASN 7 HD21 0.06 0.01 -0.01 -0.04 7.03 7.05 1n0dA1 ASN 7 HD22 0.06 0.01 -0.05 -0.04 7.74 7.72 1n0dA1 LYS 8 H 0.35 0.07 -0.34 -0.55 8.42 7.94 1n0dA1 LYS 8 HA 0.16 0.16 0.71 -0.75 4.32 4.60 1n0dA1 LYS 8 HB2 0.09 0.04 -0.24 -0.04 1.87 1.72 1n0dA1 LYS 8 HB3 0.13 -0.02 -0.09 -0.04 1.79 1.76 1n0dA1 LYS 8 HG2 -0.19 0.11 -0.11 -0.04 1.46 1.23 1n0dA1 LYS 8 HG3 -0.06 0.01 0.08 -0.04 1.46 1.45 1n0dA1 LYS 8 HD2 -0.11 0.02 -0.02 -0.04 1.69 1.55 1n0dA1 LYS 8 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 1n0dA1 LYS 8 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1n0dA1 LYS 8 HE3 0.05 -0.04 -0.08 -0.04 2.99 2.87 1n0dA1 LEU 9 H -0.26 0.21 0.12 -0.55 8.37 7.90 1n0dA1 LEU 9 HA -0.42 0.14 0.71 -0.75 4.35 4.02 1n0dA1 LEU 9 HB2 -1.55 0.01 -0.06 -0.04 1.64 -0.01 1n0dA1 LEU 9 HB3 -0.52 0.00 0.06 -0.04 1.64 1.15 1n0dA1 LEU 9 HG -0.39 0.01 -0.36 -0.04 1.64 0.86 1n0dA1 LEU 9 HD13 -1.07 0.02 -0.36 -0.04 0.93 -0.52 1n0dA1 LEU 9 HD23 -0.40 0.00 -0.12 -0.04 0.89 0.34 1n0dA1 HIS 10 H 0.01 0.81 0.32 -0.55 8.41 9.01 1n0dA1 HIS 10 HA -0.09 0.13 0.86 -0.75 4.63 4.78 1n0dA1 HIS 10 HB2 -0.04 0.03 0.13 -0.04 3.26 3.34 1n0dA1 HIS 10 HB3 -0.04 0.01 0.01 -0.04 3.20 3.13 1n0dA1 HIS 10 HD2 -0.02 -0.02 -0.30 -0.04 6.97 6.59 1n0dA1 HIS 10 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.67 1n0dA1 CYS 11 H -0.05 0.25 0.04 -0.55 8.50 8.19 1n0dA1 CYS 11 HA -0.04 0.19 0.70 -0.75 4.58 4.68 1n0dA1 CYS 11 HB2 -0.06 0.02 0.06 -0.04 2.97 2.95 1n0dA1 CYS 11 HB3 -0.05 0.05 0.06 -0.04 2.97 2.99