============================================================================= 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 -0.031 4.903 -9.550 -99.200 -91.000 TRP6 3 1.020 -1.232 4.941 -7.471 -99.200 -91.000 HIS 9 0.900 1.736 -3.515 -5.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA18 CYS 2 H -0.02 0.17 0.15 -0.55 8.50 8.25 1n0dA18 CYS 2 HA -0.05 -0.04 0.40 -0.75 4.58 4.14 1n0dA18 CYS 2 HB2 -0.11 -0.04 -0.07 -0.04 2.97 2.71 1n0dA18 CYS 2 HB3 -0.18 0.05 -0.06 -0.04 2.97 2.73 1n0dA18 VAL 3 H -0.07 0.83 0.34 -0.55 8.24 8.79 1n0dA18 VAL 3 HA 0.05 0.12 0.83 -0.75 4.13 4.38 1n0dA18 VAL 3 HB 0.07 0.03 -0.04 -0.04 2.12 2.14 1n0dA18 VAL 3 HG13 0.03 0.01 -0.18 -0.04 0.97 0.78 1n0dA18 VAL 3 HG23 0.04 -0.00 -0.08 -0.04 0.95 0.87 1n0dA18 TRP 4 H 0.27 0.19 0.13 -0.55 7.97 8.02 1n0dA18 TRP 4 HA 0.04 0.20 0.70 -0.75 4.62 4.80 1n0dA18 TRP 4 HB2 0.02 0.00 0.14 -0.04 3.23 3.34 1n0dA18 TRP 4 HB3 0.02 0.01 -0.16 -0.04 3.23 3.06 1n0dA18 TRP 4 HD1 0.01 0.01 -0.05 -0.04 7.22 7.15 1n0dA18 TRP 4 HE1 -0.00 0.02 -0.09 -0.04 10.20 10.09 1n0dA18 TRP 4 HE3 0.00 -0.03 -0.53 -0.04 7.59 6.99 1n0dA18 TRP 4 HZ2 -0.01 0.01 -0.08 -0.04 7.44 7.32 1n0dA18 TRP 4 HZ3 -0.01 0.18 -0.46 -0.04 7.13 6.80 1n0dA18 TRP 4 HH2 -0.02 0.02 -0.08 -0.04 7.19 7.08 1n0dA18 GLU 5 H 0.26 0.75 0.26 -0.55 8.60 9.32 1n0dA18 GLU 5 HA 0.14 0.13 0.74 -0.75 4.29 4.54 1n0dA18 GLU 5 HB2 0.24 0.02 0.19 -0.04 2.09 2.50 1n0dA18 GLU 5 HB3 0.09 0.01 0.13 -0.04 1.99 2.18 1n0dA18 GLU 5 HG2 0.06 0.02 -0.07 -0.04 2.34 2.30 1n0dA18 GLU 5 HG3 0.17 0.03 -0.07 -0.04 2.34 2.43 1n0dA18 GLY 6 H 0.17 0.49 -0.20 -0.55 8.43 8.34 1n0dA18 GLY 6 HA2 0.07 0.05 0.34 -0.51 4.01 3.97 1n0dA18 GLY 6 HA3 0.08 0.07 0.33 -0.51 4.01 3.98 1n0dA18 ASN 7 H 0.18 0.64 0.20 -0.55 8.53 9.00 1n0dA18 ASN 7 HA 0.09 0.16 0.74 -0.75 4.76 4.99 1n0dA18 ASN 7 HB2 0.10 0.02 0.02 -0.04 2.88 2.99 1n0dA18 ASN 7 HB3 0.08 -0.00 0.11 -0.04 2.79 2.94 1n0dA18 ASN 7 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.98 1n0dA18 ASN 7 HD22 0.00 -0.02 -0.11 -0.04 7.74 7.57 1n0dA18 LYS 8 H 0.37 0.17 -0.05 -0.55 8.42 8.36 1n0dA18 LYS 8 HA 0.21 0.13 0.59 -0.75 4.32 4.50 1n0dA18 LYS 8 HB2 -0.12 0.04 0.07 -0.04 1.87 1.82 1n0dA18 LYS 8 HB3 0.08 0.11 -0.01 -0.04 1.79 1.92 1n0dA18 LYS 8 HG2 0.17 -0.04 -0.03 -0.04 1.46 1.51 1n0dA18 LYS 8 HG3 0.27 -0.02 -0.05 -0.04 1.46 1.62 1n0dA18 LYS 8 HD2 0.12 0.02 -0.03 -0.04 1.69 1.76 1n0dA18 LYS 8 HD3 0.09 0.02 -0.04 -0.04 1.68 1.70 1n0dA18 LYS 8 HE2 0.10 0.00 -0.01 -0.04 2.99 3.04 1n0dA18 LYS 8 HE3 0.11 0.00 -0.01 -0.04 2.99 3.06 1n0dA18 LEU 9 H -0.50 0.19 0.14 -0.55 8.37 7.65 1n0dA18 LEU 9 HA -0.65 0.17 0.77 -0.75 4.35 3.89 1n0dA18 LEU 9 HB2 -1.65 -0.02 -0.03 -0.04 1.64 -0.10 1n0dA18 LEU 9 HB3 -0.63 0.00 0.04 -0.04 1.64 1.01 1n0dA18 LEU 9 HG -0.46 0.05 -0.19 -0.04 1.64 1.00 1n0dA18 LEU 9 HD13 -1.24 0.02 -0.35 -0.04 0.93 -0.68 1n0dA18 LEU 9 HD23 -0.41 -0.00 -0.11 -0.04 0.89 0.33 1n0dA18 HIS 10 H -0.17 0.71 0.40 -0.55 8.41 8.80 1n0dA18 HIS 10 HA -0.11 0.14 0.72 -0.75 4.63 4.63 1n0dA18 HIS 10 HB2 -0.06 0.02 0.06 -0.04 3.26 3.24 1n0dA18 HIS 10 HB3 -0.05 0.02 0.09 -0.04 3.20 3.22 1n0dA18 HIS 10 HD2 -0.03 -0.01 -0.16 -0.04 6.97 6.72 1n0dA18 HIS 10 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.65 1n0dA18 CYS 11 H 0.03 0.26 0.07 -0.55 8.50 8.31 1n0dA18 CYS 11 HA -0.03 0.16 0.69 -0.75 4.58 4.65 1n0dA18 CYS 11 HB2 -0.04 0.03 0.03 -0.04 2.97 2.95 1n0dA18 CYS 11 HB3 -0.04 0.07 0.05 -0.04 2.97 3.01