============================================================================= 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 4.280 -1.973 -11.756 -99.200 -91.000 TRP 3 1.040 0.262 4.761 -9.934 -99.200 -91.000 TRP6 3 1.020 -1.041 4.902 -7.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA17 CYS 2 H 0.01 0.17 0.14 -0.55 8.50 8.27 1n0cA17 CYS 2 HA -0.06 -0.01 0.40 -0.75 4.58 4.16 1n0cA17 CYS 2 HB2 -0.08 -0.04 -0.05 -0.04 2.97 2.76 1n0cA17 CYS 2 HB3 -0.21 0.02 -0.18 -0.04 2.97 2.56 1n0cA17 HIS 3 H -0.33 0.78 0.34 -0.55 8.41 8.66 1n0cA17 HIS 3 HA 0.03 0.13 0.75 -0.75 4.63 4.79 1n0cA17 HIS 3 HB2 0.06 -0.01 0.15 -0.04 3.26 3.42 1n0cA17 HIS 3 HB3 0.02 0.03 -0.05 -0.04 3.20 3.15 1n0cA17 HIS 3 HD2 0.03 0.22 -0.26 -0.04 6.97 6.92 1n0cA17 HIS 3 HE1 -0.02 -0.01 -0.09 -0.04 7.75 7.57 1n0cA17 TRP 4 H 0.36 0.16 0.18 -0.55 7.97 8.12 1n0cA17 TRP 4 HA -0.04 0.20 0.85 -0.75 4.62 4.88 1n0cA17 TRP 4 HB2 0.04 -0.01 0.09 -0.04 3.23 3.31 1n0cA17 TRP 4 HB3 0.02 0.01 -0.11 -0.04 3.23 3.10 1n0cA17 TRP 4 HD1 0.02 -0.00 -0.08 -0.04 7.22 7.12 1n0cA17 TRP 4 HE1 -0.00 0.02 -0.11 -0.04 10.20 10.07 1n0cA17 TRP 4 HE3 -0.01 -0.02 -0.41 -0.04 7.59 7.10 1n0cA17 TRP 4 HZ2 -0.01 0.00 -0.09 -0.04 7.44 7.31 1n0cA17 TRP 4 HZ3 -0.01 0.15 -0.49 -0.04 7.13 6.74 1n0cA17 TRP 4 HH2 -0.01 0.02 -0.10 -0.04 7.19 7.06 1n0cA17 GLU 5 H 0.16 0.83 0.23 -0.55 8.60 9.27 1n0cA17 GLU 5 HA 0.16 0.13 0.79 -0.75 4.29 4.61 1n0cA17 GLU 5 HB2 -0.00 0.05 0.11 -0.04 2.09 2.20 1n0cA17 GLU 5 HB3 0.06 -0.01 0.10 -0.04 1.99 2.11 1n0cA17 GLU 5 HG2 0.10 0.00 -0.48 -0.04 2.34 1.92 1n0cA17 GLU 5 HG3 0.04 -0.01 -0.10 -0.04 2.34 2.23 1n0cA17 GLY 6 H 0.15 0.23 -0.03 -0.55 8.43 8.23 1n0cA17 GLY 6 HA2 0.08 0.06 0.38 -0.51 4.01 4.02 1n0cA17 GLY 6 HA3 0.09 0.08 0.37 -0.51 4.01 4.03 1n0cA17 ASN 7 H 0.15 0.54 0.49 -0.55 8.53 9.17 1n0cA17 ASN 7 HA 0.19 0.12 0.61 -0.75 4.76 4.93 1n0cA17 ASN 7 HB2 0.08 -0.03 -0.02 -0.04 2.88 2.86 1n0cA17 ASN 7 HB3 0.10 0.00 0.11 -0.04 2.79 2.96 1n0cA17 ASN 7 HD21 0.04 0.54 0.00 -0.04 7.03 7.57 1n0cA17 ASN 7 HD22 0.00 -0.05 0.02 -0.04 7.74 7.67 1n0cA17 LYS 8 H 0.23 0.30 0.10 -0.55 8.42 8.50 1n0cA17 LYS 8 HA 0.03 0.17 0.84 -0.75 4.32 4.60 1n0cA17 LYS 8 HB2 0.04 0.03 -0.17 -0.04 1.87 1.72 1n0cA17 LYS 8 HB3 0.00 0.04 0.07 -0.04 1.79 1.86 1n0cA17 LYS 8 HG2 -0.08 -0.03 0.11 -0.04 1.46 1.42 1n0cA17 LYS 8 HG3 -0.03 0.00 -0.00 -0.04 1.46 1.39 1n0cA17 LYS 8 HD2 -0.07 -0.04 -0.10 -0.04 1.69 1.44 1n0cA17 LYS 8 HD3 -0.17 -0.02 -0.47 -0.04 1.68 0.98 1n0cA17 LYS 8 HE2 -0.13 0.03 0.06 -0.04 2.99 2.91 1n0cA17 LYS 8 HE3 -0.07 -0.04 0.00 -0.04 2.99 2.84 1n0cA17 LEU 9 H -0.42 0.19 0.14 -0.55 8.37 7.74 1n0cA17 LEU 9 HA -1.02 0.18 0.77 -0.75 4.35 3.53 1n0cA17 LEU 9 HB2 -1.52 -0.00 -0.02 -0.04 1.64 0.06 1n0cA17 LEU 9 HB3 -0.55 -0.01 0.14 -0.04 1.64 1.18 1n0cA17 LEU 9 HG -0.45 0.00 -0.38 -0.04 1.64 0.78 1n0cA17 LEU 9 HD13 -0.72 0.03 -0.21 -0.04 0.93 -0.01 1n0cA17 LEU 9 HD23 -0.26 -0.00 -0.09 -0.04 0.89 0.50 1n0cA17 VAL 10 H -0.59 0.79 0.35 -0.55 8.24 8.24 1n0cA17 VAL 10 HA -0.25 0.13 0.84 -0.75 4.13 4.10 1n0cA17 VAL 10 HB -0.77 -0.00 0.02 -0.04 2.12 1.32 1n0cA17 VAL 10 HG13 -0.09 0.01 -0.08 -0.04 0.97 0.77 1n0cA17 VAL 10 HG23 -0.16 0.00 -0.16 -0.04 0.95 0.59 1n0cA17 CYS 11 H -0.15 0.25 0.06 -0.55 8.50 8.11 1n0cA17 CYS 11 HA -0.08 0.19 0.70 -0.75 4.58 4.63 1n0cA17 CYS 11 HB2 -0.08 0.02 0.06 -0.04 2.97 2.93 1n0cA17 CYS 11 HB3 -0.06 0.05 0.06 -0.04 2.97 2.98