============================================================================= 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 4.335 -1.674 -11.885 -99.200 -91.000 TRP 3 1.040 0.655 4.737 -9.621 -99.200 -91.000 TRP6 3 1.020 -0.315 5.077 -7.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA11 CYS 2 H 0.03 0.15 0.14 -0.55 8.50 8.28 1n0cA11 CYS 2 HA -0.04 0.09 0.41 -0.75 4.58 4.28 1n0cA11 CYS 2 HB2 -0.03 -0.02 -0.01 -0.04 2.97 2.88 1n0cA11 CYS 2 HB3 -0.17 -0.01 -0.12 -0.04 2.97 2.62 1n0cA11 HIS 3 H -0.31 0.62 0.31 -0.55 8.41 8.48 1n0cA11 HIS 3 HA 0.04 0.12 0.61 -0.75 4.63 4.65 1n0cA11 HIS 3 HB2 0.06 -0.05 0.14 -0.04 3.26 3.37 1n0cA11 HIS 3 HB3 0.02 0.09 -0.10 -0.04 3.20 3.17 1n0cA11 HIS 3 HD2 0.02 0.07 -0.24 -0.04 6.97 6.78 1n0cA11 HIS 3 HE1 -0.03 -0.03 -0.08 -0.04 7.75 7.56 1n0cA11 TRP 4 H 0.35 0.20 0.14 -0.55 7.97 8.11 1n0cA11 TRP 4 HA -0.06 0.29 0.78 -0.75 4.62 4.88 1n0cA11 TRP 4 HB2 0.03 0.00 0.06 -0.04 3.23 3.27 1n0cA11 TRP 4 HB3 0.00 0.02 -0.19 -0.04 3.23 3.02 1n0cA11 TRP 4 HD1 0.02 -0.00 -0.10 -0.04 7.22 7.10 1n0cA11 TRP 4 HE1 0.00 0.02 -0.13 -0.04 10.20 10.05 1n0cA11 TRP 4 HE3 -0.02 -0.04 -0.44 -0.04 7.59 7.05 1n0cA11 TRP 4 HZ2 -0.01 0.01 -0.09 -0.04 7.44 7.31 1n0cA11 TRP 4 HZ3 -0.01 0.11 -0.25 -0.04 7.13 6.93 1n0cA11 TRP 4 HH2 -0.01 0.02 -0.07 -0.04 7.19 7.08 1n0cA11 GLU 5 H 0.03 0.83 0.28 -0.55 8.60 9.20 1n0cA11 GLU 5 HA 0.12 0.12 0.82 -0.75 4.29 4.61 1n0cA11 GLU 5 HB2 -0.01 0.02 0.17 -0.04 2.09 2.23 1n0cA11 GLU 5 HB3 0.05 0.01 0.04 -0.04 1.99 2.04 1n0cA11 GLU 5 HG2 -0.05 -0.01 -0.16 -0.04 2.34 2.07 1n0cA11 GLU 5 HG3 0.02 0.01 -0.03 -0.04 2.34 2.29 1n0cA11 GLY 6 H 0.11 0.23 0.02 -0.55 8.43 8.24 1n0cA11 GLY 6 HA2 0.07 0.06 0.37 -0.51 4.01 4.00 1n0cA11 GLY 6 HA3 0.07 0.07 0.43 -0.51 4.01 4.06 1n0cA11 ASN 7 H 0.12 0.46 0.39 -0.55 8.53 8.96 1n0cA11 ASN 7 HA 0.20 0.10 0.41 -0.75 4.76 4.71 1n0cA11 ASN 7 HB2 0.06 0.04 -0.22 -0.04 2.88 2.72 1n0cA11 ASN 7 HB3 0.08 -0.00 0.06 -0.04 2.79 2.88 1n0cA11 ASN 7 HD21 0.13 -0.00 0.21 -0.04 7.03 7.32 1n0cA11 ASN 7 HD22 0.05 -0.01 0.06 -0.04 7.74 7.80 1n0cA11 LYS 8 H 0.21 0.38 0.08 -0.55 8.42 8.54 1n0cA11 LYS 8 HA 0.07 0.14 0.84 -0.75 4.32 4.61 1n0cA11 LYS 8 HB2 0.04 -0.01 -0.05 -0.04 1.87 1.81 1n0cA11 LYS 8 HB3 -0.01 0.01 0.14 -0.04 1.79 1.89 1n0cA11 LYS 8 HG2 -0.11 0.11 -0.13 -0.04 1.46 1.28 1n0cA11 LYS 8 HG3 -0.04 0.00 0.10 -0.04 1.46 1.48 1n0cA11 LYS 8 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 1n0cA11 LYS 8 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 1n0cA11 LYS 8 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1n0cA11 LYS 8 HE3 -0.07 0.04 -0.03 -0.04 2.99 2.89 1n0cA11 LEU 9 H -0.38 0.16 0.15 -0.55 8.37 7.75 1n0cA11 LEU 9 HA -1.10 0.24 0.74 -0.75 4.35 3.48 1n0cA11 LEU 9 HB2 -1.41 -0.01 0.03 -0.04 1.64 0.22 1n0cA11 LEU 9 HB3 -0.50 -0.01 0.11 -0.04 1.64 1.19 1n0cA11 LEU 9 HG -0.48 -0.03 -0.28 -0.04 1.64 0.81 1n0cA11 LEU 9 HD13 -0.94 0.04 -0.14 -0.04 0.93 -0.16 1n0cA11 LEU 9 HD23 -0.25 -0.00 -0.07 -0.04 0.89 0.52 1n0cA11 VAL 10 H -0.63 0.77 0.36 -0.55 8.24 8.19 1n0cA11 VAL 10 HA -0.25 0.13 0.79 -0.75 4.13 4.05 1n0cA11 VAL 10 HB -0.80 -0.03 0.07 -0.04 2.12 1.32 1n0cA11 VAL 10 HG13 -0.09 -0.00 -0.07 -0.04 0.97 0.77 1n0cA11 VAL 10 HG23 -0.20 0.02 -0.15 -0.04 0.95 0.58 1n0cA11 CYS 11 H -0.15 0.26 0.02 -0.55 8.50 8.08 1n0cA11 CYS 11 HA -0.07 0.20 0.68 -0.75 4.58 4.64 1n0cA11 CYS 11 HB2 -0.08 0.02 0.06 -0.04 2.97 2.93 1n0cA11 CYS 11 HB3 -0.05 0.05 0.07 -0.04 2.97 3.00