============================================================================= 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 4.543 -1.835 -11.820 -99.200 -91.000 TRP 3 1.040 0.411 4.981 -9.778 -99.200 -91.000 TRP6 3 1.020 -0.999 5.226 -7.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA3 CYS 2 H 0.04 0.19 0.14 -0.55 8.50 8.32 1n0cA3 CYS 2 HA -0.03 0.04 0.39 -0.75 4.58 4.23 1n0cA3 CYS 2 HB2 -0.03 -0.03 0.00 -0.04 2.97 2.87 1n0cA3 CYS 2 HB3 -0.14 0.01 -0.15 -0.04 2.97 2.65 1n0cA3 HIS 3 H -0.25 0.80 0.34 -0.55 8.41 8.75 1n0cA3 HIS 3 HA 0.07 0.12 0.69 -0.75 4.63 4.76 1n0cA3 HIS 3 HB2 0.07 -0.02 0.14 -0.04 3.26 3.41 1n0cA3 HIS 3 HB3 0.03 0.05 -0.07 -0.04 3.20 3.16 1n0cA3 HIS 3 HD2 0.04 0.09 -0.24 -0.04 6.97 6.82 1n0cA3 HIS 3 HE1 -0.02 -0.01 -0.10 -0.04 7.75 7.58 1n0cA3 TRP 4 H 0.38 0.19 0.18 -0.55 7.97 8.17 1n0cA3 TRP 4 HA -0.04 0.23 0.88 -0.75 4.62 4.94 1n0cA3 TRP 4 HB2 0.03 -0.03 0.09 -0.04 3.23 3.28 1n0cA3 TRP 4 HB3 0.01 0.06 -0.15 -0.04 3.23 3.11 1n0cA3 TRP 4 HD1 0.02 -0.02 -0.10 -0.04 7.22 7.08 1n0cA3 TRP 4 HE1 0.00 0.01 -0.10 -0.04 10.20 10.07 1n0cA3 TRP 4 HE3 -0.01 0.05 -0.43 -0.04 7.59 7.16 1n0cA3 TRP 4 HZ2 -0.01 -0.00 -0.07 -0.04 7.44 7.33 1n0cA3 TRP 4 HZ3 -0.01 0.14 -0.28 -0.04 7.13 6.94 1n0cA3 TRP 4 HH2 -0.01 0.01 -0.06 -0.04 7.19 7.09 1n0cA3 GLU 5 H 0.12 0.81 0.23 -0.55 8.60 9.22 1n0cA3 GLU 5 HA 0.16 0.12 0.80 -0.75 4.29 4.61 1n0cA3 GLU 5 HB2 0.04 -0.01 0.09 -0.04 2.09 2.17 1n0cA3 GLU 5 HB3 0.09 -0.00 0.05 -0.04 1.99 2.08 1n0cA3 GLU 5 HG2 0.25 0.12 -0.18 -0.04 2.34 2.49 1n0cA3 GLU 5 HG3 0.04 -0.03 -0.31 -0.04 2.34 1.99 1n0cA3 GLY 6 H 0.11 0.18 0.06 -0.55 8.43 8.24 1n0cA3 GLY 6 HA2 0.07 0.06 0.37 -0.51 4.01 3.99 1n0cA3 GLY 6 HA3 0.07 0.01 0.48 -0.51 4.01 4.07 1n0cA3 ASN 7 H 0.10 0.16 0.33 -0.55 8.53 8.57 1n0cA3 ASN 7 HA 0.19 0.17 0.73 -0.75 4.76 5.10 1n0cA3 ASN 7 HB2 0.08 0.01 0.07 -0.04 2.88 2.99 1n0cA3 ASN 7 HB3 0.10 0.01 0.15 -0.04 2.79 3.01 1n0cA3 ASN 7 HD21 0.05 0.06 -0.09 -0.04 7.03 7.01 1n0cA3 ASN 7 HD22 0.03 -0.01 -0.09 -0.04 7.74 7.63 1n0cA3 LYS 8 H 0.15 0.54 0.08 -0.55 8.42 8.64 1n0cA3 LYS 8 HA -0.04 0.16 0.93 -0.75 4.32 4.62 1n0cA3 LYS 8 HB2 -0.01 -0.01 -0.09 -0.04 1.87 1.73 1n0cA3 LYS 8 HB3 -0.04 0.01 0.04 -0.04 1.79 1.77 1n0cA3 LYS 8 HG2 -0.08 -0.02 -0.05 -0.04 1.46 1.26 1n0cA3 LYS 8 HG3 -0.18 0.14 -0.19 -0.04 1.46 1.19 1n0cA3 LYS 8 HD2 -0.05 -0.00 0.03 -0.04 1.69 1.64 1n0cA3 LYS 8 HD3 -0.09 0.01 0.04 -0.04 1.68 1.60 1n0cA3 LYS 8 HE2 -0.22 0.13 0.16 -0.04 2.99 3.02 1n0cA3 LYS 8 HE3 -0.17 -0.03 0.24 -0.04 2.99 2.99 1n0cA3 LEU 9 H -0.50 0.18 0.15 -0.55 8.37 7.65 1n0cA3 LEU 9 HA -1.03 0.19 0.73 -0.75 4.35 3.49 1n0cA3 LEU 9 HB2 -1.63 0.00 0.04 -0.04 1.64 0.01 1n0cA3 LEU 9 HB3 -0.58 -0.02 0.17 -0.04 1.64 1.17 1n0cA3 LEU 9 HG -0.44 -0.01 -0.30 -0.04 1.64 0.84 1n0cA3 LEU 9 HD13 -0.75 0.03 -0.17 -0.04 0.93 0.00 1n0cA3 LEU 9 HD23 -0.27 -0.00 -0.06 -0.04 0.89 0.51 1n0cA3 VAL 10 H -0.52 0.85 0.37 -0.55 8.24 8.39 1n0cA3 VAL 10 HA -0.25 0.11 0.81 -0.75 4.13 4.05 1n0cA3 VAL 10 HB -0.74 -0.02 0.01 -0.04 2.12 1.33 1n0cA3 VAL 10 HG13 -0.13 0.02 -0.08 -0.04 0.97 0.74 1n0cA3 VAL 10 HG23 -0.18 0.02 -0.18 -0.04 0.95 0.56 1n0cA3 CYS 11 H -0.15 0.21 0.07 -0.55 8.50 8.08 1n0cA3 CYS 11 HA -0.07 0.20 0.73 -0.75 4.58 4.69 1n0cA3 CYS 11 HB2 -0.08 0.02 0.07 -0.04 2.97 2.94 1n0cA3 CYS 11 HB3 -0.05 0.05 0.07 -0.04 2.97 3.00