============================================================================= 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 0.778 4.357 -9.713 -99.200 -91.000 TRP6 3 1.020 -0.471 4.757 -7.699 -99.200 -91.000 HIS 9 0.900 2.858 -2.745 -9.785 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA14 CYS 2 H -0.04 0.17 0.14 -0.55 8.50 8.22 1n0dA14 CYS 2 HA -0.16 -0.06 0.43 -0.75 4.58 4.03 1n0dA14 CYS 2 HB2 -0.08 -0.03 -0.00 -0.04 2.97 2.81 1n0dA14 CYS 2 HB3 -0.26 0.07 -0.06 -0.04 2.97 2.68 1n0dA14 VAL 3 H -0.40 0.76 0.36 -0.55 8.24 8.42 1n0dA14 VAL 3 HA -0.06 0.20 0.85 -0.75 4.13 4.36 1n0dA14 VAL 3 HB -1.20 -0.01 0.04 -0.04 2.12 0.92 1n0dA14 VAL 3 HG13 -0.02 0.02 0.09 -0.04 0.97 1.02 1n0dA14 VAL 3 HG23 -0.17 0.01 -0.08 -0.04 0.95 0.67 1n0dA14 TRP 4 H 0.17 0.23 0.17 -0.55 7.97 7.99 1n0dA14 TRP 4 HA 0.14 0.13 0.82 -0.75 4.62 4.96 1n0dA14 TRP 4 HB2 0.02 -0.01 0.05 -0.04 3.23 3.26 1n0dA14 TRP 4 HB3 0.05 0.01 -0.16 -0.04 3.23 3.09 1n0dA14 TRP 4 HD1 -0.02 -0.01 -0.27 -0.04 7.22 6.88 1n0dA14 TRP 4 HE1 -0.01 0.01 -0.13 -0.04 10.20 10.03 1n0dA14 TRP 4 HE3 0.04 0.02 -0.51 -0.04 7.59 7.09 1n0dA14 TRP 4 HZ2 0.01 0.00 -0.08 -0.04 7.44 7.32 1n0dA14 TRP 4 HZ3 0.02 0.09 -0.38 -0.04 7.13 6.82 1n0dA14 TRP 4 HH2 0.01 0.02 -0.09 -0.04 7.19 7.09 1n0dA14 GLU 5 H 0.29 0.75 0.18 -0.55 8.60 9.27 1n0dA14 GLU 5 HA 0.15 0.15 0.76 -0.75 4.29 4.59 1n0dA14 GLU 5 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 1n0dA14 GLU 5 HB3 -0.19 0.01 -0.03 -0.04 1.99 1.74 1n0dA14 GLU 5 HG2 0.00 0.01 -0.14 -0.04 2.34 2.17 1n0dA14 GLU 5 HG3 0.01 -0.07 0.06 -0.04 2.34 2.29 1n0dA14 GLY 6 H 0.19 0.29 -0.20 -0.55 8.43 8.17 1n0dA14 GLY 6 HA2 0.09 0.05 0.35 -0.51 4.01 3.99 1n0dA14 GLY 6 HA3 0.08 0.08 0.37 -0.51 4.01 4.03 1n0dA14 ASN 7 H 0.14 0.54 0.33 -0.55 8.53 9.00 1n0dA14 ASN 7 HA 0.15 0.16 0.73 -0.75 4.76 5.06 1n0dA14 ASN 7 HB2 0.08 0.02 0.06 -0.04 2.88 3.00 1n0dA14 ASN 7 HB3 0.09 0.00 0.13 -0.04 2.79 2.96 1n0dA14 ASN 7 HD21 0.03 0.00 0.01 -0.04 7.03 7.04 1n0dA14 ASN 7 HD22 0.02 -0.01 -0.06 -0.04 7.74 7.65 1n0dA14 LYS 8 H 0.28 0.20 -0.06 -0.55 8.42 8.29 1n0dA14 LYS 8 HA 0.12 0.14 0.70 -0.75 4.32 4.53 1n0dA14 LYS 8 HB2 0.05 0.06 -0.09 -0.04 1.87 1.85 1n0dA14 LYS 8 HB3 0.04 0.01 0.03 -0.04 1.79 1.83 1n0dA14 LYS 8 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.33 1n0dA14 LYS 8 HG3 -0.07 0.11 -0.20 -0.04 1.46 1.26 1n0dA14 LYS 8 HD2 -0.03 -0.03 0.14 -0.04 1.69 1.72 1n0dA14 LYS 8 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.65 1n0dA14 LYS 8 HE2 -0.06 -0.01 0.05 -0.04 2.99 2.92 1n0dA14 LYS 8 HE3 -0.12 0.12 0.14 -0.04 2.99 3.09 1n0dA14 LEU 9 H -0.37 0.18 0.15 -0.55 8.37 7.78 1n0dA14 LEU 9 HA -0.60 0.11 0.96 -0.75 4.35 4.07 1n0dA14 LEU 9 HB2 -2.23 0.17 0.09 -0.04 1.64 -0.37 1n0dA14 LEU 9 HB3 -2.37 -0.05 -0.02 -0.04 1.64 -0.85 1n0dA14 LEU 9 HG -0.49 0.02 -0.25 -0.04 1.64 0.88 1n0dA14 LEU 9 HD13 -0.45 0.00 -0.09 -0.04 0.93 0.36 1n0dA14 LEU 9 HD23 -0.32 -0.01 -0.07 -0.04 0.89 0.44 1n0dA14 HIS 10 H -0.28 0.69 0.26 -0.55 8.41 8.53 1n0dA14 HIS 10 HA -0.16 0.14 0.75 -0.75 4.63 4.61 1n0dA14 HIS 10 HB2 -0.08 0.05 0.01 -0.04 3.26 3.21 1n0dA14 HIS 10 HB3 -0.10 0.06 -0.12 -0.04 3.20 3.00 1n0dA14 HIS 10 HD2 -0.03 0.05 -0.10 -0.04 6.97 6.85 1n0dA14 HIS 10 HE1 0.03 0.07 -0.48 -0.04 7.75 7.33 1n0dA14 CYS 11 H -0.02 0.23 0.06 -0.55 8.50 8.22 1n0dA14 CYS 11 HA -0.12 0.18 0.75 -0.75 4.58 4.64 1n0dA14 CYS 11 HB2 -0.06 0.02 0.04 -0.04 2.97 2.93 1n0dA14 CYS 11 HB3 -0.06 0.06 0.05 -0.04 2.97 2.98