============================================================================= 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. HIS 2 0.900 4.978 -2.120 -11.351 -99.200 -91.000 TRP 3 1.040 0.451 4.930 -9.692 -99.200 -91.000 TRP6 3 1.020 -0.745 5.071 -7.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA14 CYS 2 H 0.03 0.16 0.11 -0.55 8.50 8.25 1n0cA14 CYS 2 HA -0.10 0.06 0.40 -0.75 4.58 4.19 1n0cA14 CYS 2 HB2 -0.05 -0.02 0.05 -0.04 2.97 2.91 1n0cA14 CYS 2 HB3 -0.18 -0.01 -0.13 -0.04 2.97 2.61 1n0cA14 HIS 3 H -0.42 0.78 0.34 -0.55 8.41 8.56 1n0cA14 HIS 3 HA 0.03 0.13 0.82 -0.75 4.63 4.86 1n0cA14 HIS 3 HB2 0.04 0.02 0.04 -0.04 3.26 3.32 1n0cA14 HIS 3 HB3 0.01 0.04 -0.08 -0.04 3.20 3.13 1n0cA14 HIS 3 HD2 0.01 0.02 -0.22 -0.04 6.97 6.73 1n0cA14 HIS 3 HE1 -0.03 -0.04 -0.10 -0.04 7.75 7.54 1n0cA14 TRP 4 H 0.32 0.19 0.17 -0.55 7.97 8.10 1n0cA14 TRP 4 HA -0.01 0.26 0.80 -0.75 4.62 4.91 1n0cA14 TRP 4 HB2 0.03 -0.01 0.13 -0.04 3.23 3.33 1n0cA14 TRP 4 HB3 0.01 0.02 -0.10 -0.04 3.23 3.13 1n0cA14 TRP 4 HD1 0.01 0.01 -0.06 -0.04 7.22 7.14 1n0cA14 TRP 4 HE1 -0.00 0.01 -0.09 -0.04 10.20 10.08 1n0cA14 TRP 4 HE3 -0.01 0.02 -0.45 -0.04 7.59 7.11 1n0cA14 TRP 4 HZ2 -0.01 0.00 -0.08 -0.04 7.44 7.31 1n0cA14 TRP 4 HZ3 -0.01 0.07 -0.35 -0.04 7.13 6.81 1n0cA14 TRP 4 HH2 -0.01 0.01 -0.09 -0.04 7.19 7.06 1n0cA14 GLU 5 H 0.17 0.84 0.22 -0.55 8.60 9.28 1n0cA14 GLU 5 HA 0.15 0.15 0.86 -0.75 4.29 4.70 1n0cA14 GLU 5 HB2 0.05 0.01 0.13 -0.04 2.09 2.25 1n0cA14 GLU 5 HB3 0.08 0.00 0.09 -0.04 1.99 2.13 1n0cA14 GLU 5 HG2 0.19 -0.02 -0.31 -0.04 2.34 2.16 1n0cA14 GLU 5 HG3 0.12 0.00 -0.06 -0.04 2.34 2.36 1n0cA14 GLY 6 H 0.14 0.28 -0.09 -0.55 8.43 8.21 1n0cA14 GLY 6 HA2 0.07 0.06 0.36 -0.51 4.01 3.99 1n0cA14 GLY 6 HA3 0.07 0.07 0.39 -0.51 4.01 4.03 1n0cA14 ASN 7 H 0.12 0.53 0.45 -0.55 8.53 9.09 1n0cA14 ASN 7 HA 0.15 0.15 0.71 -0.75 4.76 5.02 1n0cA14 ASN 7 HB2 0.08 0.00 0.15 -0.04 2.88 3.07 1n0cA14 ASN 7 HB3 0.06 0.01 -0.11 -0.04 2.79 2.70 1n0cA14 ASN 7 HD21 0.08 0.00 -0.20 -0.04 7.03 6.87 1n0cA14 ASN 7 HD22 0.05 -0.01 -0.06 -0.04 7.74 7.67 1n0cA14 LYS 8 H 0.22 0.27 -0.02 -0.55 8.42 8.33 1n0cA14 LYS 8 HA 0.09 0.18 0.82 -0.75 4.32 4.65 1n0cA14 LYS 8 HB2 0.04 0.03 -0.05 -0.04 1.87 1.85 1n0cA14 LYS 8 HB3 0.02 -0.01 0.05 -0.04 1.79 1.80 1n0cA14 LYS 8 HG2 -0.04 -0.02 -0.03 -0.04 1.46 1.33 1n0cA14 LYS 8 HG3 -0.12 0.13 -0.20 -0.04 1.46 1.23 1n0cA14 LYS 8 HD2 -0.03 -0.01 0.17 -0.04 1.69 1.78 1n0cA14 LYS 8 HD3 -0.01 -0.00 0.05 -0.04 1.68 1.67 1n0cA14 LYS 8 HE2 -0.05 -0.02 0.06 -0.04 2.99 2.93 1n0cA14 LYS 8 HE3 -0.08 0.01 0.06 -0.04 2.99 2.93 1n0cA14 LEU 9 H -0.32 0.20 0.13 -0.55 8.37 7.83 1n0cA14 LEU 9 HA -1.00 0.16 0.73 -0.75 4.35 3.49 1n0cA14 LEU 9 HB2 -1.58 0.00 -0.01 -0.04 1.64 0.01 1n0cA14 LEU 9 HB3 -0.53 -0.00 0.11 -0.04 1.64 1.18 1n0cA14 LEU 9 HG -0.84 0.03 -0.14 -0.04 1.64 0.65 1n0cA14 LEU 9 HD13 -0.41 0.00 -0.08 -0.04 0.93 0.40 1n0cA14 LEU 9 HD23 -0.31 -0.01 -0.32 -0.04 0.89 0.21 1n0cA14 VAL 10 H -0.55 0.85 0.32 -0.55 8.24 8.32 1n0cA14 VAL 10 HA -0.28 0.13 0.84 -0.75 4.13 4.06 1n0cA14 VAL 10 HB -0.92 0.01 0.08 -0.04 2.12 1.25 1n0cA14 VAL 10 HG13 -0.13 -0.00 -0.07 -0.04 0.97 0.73 1n0cA14 VAL 10 HG23 -0.14 0.01 -0.22 -0.04 0.95 0.57 1n0cA14 CYS 11 H -0.19 0.25 0.05 -0.55 8.50 8.06 1n0cA14 CYS 11 HA -0.13 0.20 0.73 -0.75 4.58 4.62 1n0cA14 CYS 11 HB2 -0.11 0.02 0.06 -0.04 2.97 2.90 1n0cA14 CYS 11 HB3 -0.07 0.05 0.07 -0.04 2.97 2.97