============================================================================= 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 4.640 -2.133 -11.449 -99.200 -91.000 TRP 3 1.040 0.963 4.732 -9.862 -99.200 -91.000 TRP6 3 1.020 -0.257 5.309 -7.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA12 CYS 2 H 0.03 0.16 0.13 -0.55 8.50 8.27 1n0cA12 CYS 2 HA 0.03 -0.08 0.33 -0.75 4.58 4.11 1n0cA12 CYS 2 HB2 -0.07 -0.02 -0.04 -0.04 2.97 2.81 1n0cA12 CYS 2 HB3 -0.20 0.01 -0.15 -0.04 2.97 2.59 1n0cA12 HIS 3 H -0.09 0.80 0.36 -0.55 8.41 8.93 1n0cA12 HIS 3 HA 0.11 0.14 0.74 -0.75 4.63 4.87 1n0cA12 HIS 3 HB2 0.08 -0.03 0.16 -0.04 3.26 3.43 1n0cA12 HIS 3 HB3 0.03 0.02 -0.01 -0.04 3.20 3.20 1n0cA12 HIS 3 HD2 0.04 0.06 -0.12 -0.04 6.97 6.90 1n0cA12 HIS 3 HE1 -0.02 -0.03 -0.15 -0.04 7.75 7.50 1n0cA12 TRP 4 H 0.35 0.22 0.19 -0.55 7.97 8.18 1n0cA12 TRP 4 HA -0.08 0.23 0.90 -0.75 4.62 4.92 1n0cA12 TRP 4 HB2 0.01 -0.02 0.05 -0.04 3.23 3.23 1n0cA12 TRP 4 HB3 -0.01 0.03 -0.13 -0.04 3.23 3.09 1n0cA12 TRP 4 HD1 0.02 -0.01 -0.14 -0.04 7.22 7.05 1n0cA12 TRP 4 HE1 0.00 0.02 -0.13 -0.04 10.20 10.05 1n0cA12 TRP 4 HE3 -0.02 0.06 -0.40 -0.04 7.59 7.19 1n0cA12 TRP 4 HZ2 -0.01 0.00 -0.08 -0.04 7.44 7.31 1n0cA12 TRP 4 HZ3 -0.02 0.08 -0.25 -0.04 7.13 6.90 1n0cA12 TRP 4 HH2 -0.01 0.01 -0.08 -0.04 7.19 7.07 1n0cA12 GLU 5 H 0.14 0.82 0.23 -0.55 8.60 9.25 1n0cA12 GLU 5 HA 0.12 0.10 0.85 -0.75 4.29 4.61 1n0cA12 GLU 5 HB2 -0.02 0.02 0.01 -0.04 2.09 2.05 1n0cA12 GLU 5 HB3 0.04 0.01 0.02 -0.04 1.99 2.02 1n0cA12 GLU 5 HG2 0.12 0.03 0.03 -0.04 2.34 2.48 1n0cA12 GLU 5 HG3 0.12 0.00 -0.49 -0.04 2.34 1.93 1n0cA12 GLY 6 H 0.09 0.22 0.06 -0.55 8.43 8.25 1n0cA12 GLY 6 HA2 0.05 0.06 0.39 -0.51 4.01 4.00 1n0cA12 GLY 6 HA3 0.05 0.06 0.35 -0.51 4.01 3.97 1n0cA12 ASN 7 H 0.10 0.41 0.52 -0.55 8.53 9.01 1n0cA12 ASN 7 HA 0.12 0.12 0.46 -0.75 4.76 4.71 1n0cA12 ASN 7 HB2 0.05 0.01 -0.18 -0.04 2.88 2.71 1n0cA12 ASN 7 HB3 0.06 -0.01 0.07 -0.04 2.79 2.87 1n0cA12 ASN 7 HD21 0.12 0.00 0.25 -0.04 7.03 7.37 1n0cA12 ASN 7 HD22 0.05 -0.01 0.07 -0.04 7.74 7.81 1n0cA12 LYS 8 H 0.18 0.44 0.17 -0.55 8.42 8.66 1n0cA12 LYS 8 HA 0.11 0.17 0.83 -0.75 4.32 4.68 1n0cA12 LYS 8 HB2 0.00 0.03 0.07 -0.04 1.87 1.93 1n0cA12 LYS 8 HB3 -0.05 0.03 0.12 -0.04 1.79 1.85 1n0cA12 LYS 8 HG2 0.04 0.11 -0.02 -0.04 1.46 1.56 1n0cA12 LYS 8 HG3 0.05 -0.10 -0.30 -0.04 1.46 1.07 1n0cA12 LYS 8 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1n0cA12 LYS 8 HD3 0.01 0.00 -0.02 -0.04 1.68 1.64 1n0cA12 LYS 8 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1n0cA12 LYS 8 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1n0cA12 LEU 9 H -0.27 0.17 0.18 -0.55 8.37 7.91 1n0cA12 LEU 9 HA -0.91 0.19 0.76 -0.75 4.35 3.63 1n0cA12 LEU 9 HB2 -1.44 -0.00 -0.02 -0.04 1.64 0.14 1n0cA12 LEU 9 HB3 -0.51 -0.01 0.12 -0.04 1.64 1.21 1n0cA12 LEU 9 HG -0.98 0.08 -0.05 -0.04 1.64 0.65 1n0cA12 LEU 9 HD13 -0.65 -0.00 -0.07 -0.04 0.93 0.17 1n0cA12 LEU 9 HD23 -0.31 -0.01 -0.20 -0.04 0.89 0.32 1n0cA12 VAL 10 H -0.55 0.82 0.34 -0.55 8.24 8.30 1n0cA12 VAL 10 HA -0.23 0.11 0.75 -0.75 4.13 4.00 1n0cA12 VAL 10 HB -0.87 -0.03 -0.04 -0.04 2.12 1.13 1n0cA12 VAL 10 HG13 -0.08 0.01 -0.08 -0.04 0.97 0.78 1n0cA12 VAL 10 HG23 -0.20 0.04 -0.27 -0.04 0.95 0.48 1n0cA12 CYS 11 H -0.11 0.22 0.05 -0.55 8.50 8.10 1n0cA12 CYS 11 HA 0.02 0.17 0.79 -0.75 4.58 4.81 1n0cA12 CYS 11 HB2 -0.04 0.03 0.08 -0.04 2.97 2.99 1n0cA12 CYS 11 HB3 -0.02 0.07 0.08 -0.04 2.97 3.06