============================================================================= 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 4.436 -1.944 -11.849 -99.200 -91.000 TRP 3 1.040 0.358 4.675 -9.721 -99.200 -91.000 TRP6 3 1.020 -0.825 4.933 -7.649 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA7 CYS 2 H 0.02 0.22 0.15 -0.55 8.50 8.34 1n0cA7 CYS 2 HA 0.07 0.04 0.35 -0.75 4.58 4.29 1n0cA7 CYS 2 HB2 -0.06 -0.02 -0.06 -0.04 2.97 2.79 1n0cA7 CYS 2 HB3 -0.14 -0.02 -0.22 -0.04 2.97 2.55 1n0cA7 HIS 3 H 0.06 0.70 0.28 -0.55 8.41 8.90 1n0cA7 HIS 3 HA 0.05 0.15 0.72 -0.75 4.63 4.79 1n0cA7 HIS 3 HB2 0.07 -0.05 0.16 -0.04 3.26 3.40 1n0cA7 HIS 3 HB3 0.02 0.04 -0.06 -0.04 3.20 3.16 1n0cA7 HIS 3 HD2 0.04 0.03 -0.08 -0.04 6.97 6.91 1n0cA7 HIS 3 HE1 -0.02 -0.01 -0.09 -0.04 7.75 7.59 1n0cA7 TRP 4 H 0.29 0.21 0.17 -0.55 7.97 8.10 1n0cA7 TRP 4 HA -0.10 0.26 0.88 -0.75 4.62 4.91 1n0cA7 TRP 4 HB2 0.00 -0.04 0.10 -0.04 3.23 3.24 1n0cA7 TRP 4 HB3 -0.02 0.16 -0.11 -0.04 3.23 3.22 1n0cA7 TRP 4 HD1 0.02 -0.02 -0.12 -0.04 7.22 7.06 1n0cA7 TRP 4 HE1 0.00 0.01 -0.11 -0.04 10.20 10.06 1n0cA7 TRP 4 HE3 -0.03 0.11 -0.42 -0.04 7.59 7.20 1n0cA7 TRP 4 HZ2 -0.00 -0.00 -0.07 -0.04 7.44 7.32 1n0cA7 TRP 4 HZ3 -0.02 0.12 -0.33 -0.04 7.13 6.86 1n0cA7 TRP 4 HH2 -0.01 0.01 -0.06 -0.04 7.19 7.09 1n0cA7 GLU 5 H 0.03 0.78 0.13 -0.55 8.60 9.00 1n0cA7 GLU 5 HA 0.07 0.11 0.88 -0.75 4.29 4.59 1n0cA7 GLU 5 HB2 -0.06 0.03 0.13 -0.04 2.09 2.15 1n0cA7 GLU 5 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 1n0cA7 GLU 5 HG2 0.03 0.05 -0.04 -0.04 2.34 2.34 1n0cA7 GLU 5 HG3 -0.30 -0.04 -0.26 -0.04 2.34 1.70 1n0cA7 GLY 6 H 0.10 0.22 -0.03 -0.55 8.43 8.17 1n0cA7 GLY 6 HA2 0.05 0.07 0.31 -0.51 4.01 3.92 1n0cA7 GLY 6 HA3 0.06 0.01 0.46 -0.51 4.01 4.04 1n0cA7 ASN 7 H 0.08 0.16 0.20 -0.55 8.53 8.42 1n0cA7 ASN 7 HA 0.14 0.13 0.42 -0.75 4.76 4.69 1n0cA7 ASN 7 HB2 0.05 -0.04 0.10 -0.04 2.88 2.95 1n0cA7 ASN 7 HB3 0.08 0.03 0.11 -0.04 2.79 2.96 1n0cA7 ASN 7 HD21 0.17 0.02 0.25 -0.04 7.03 7.42 1n0cA7 ASN 7 HD22 0.07 -0.00 0.06 -0.04 7.74 7.82 1n0cA7 LYS 8 H 0.25 0.32 -0.63 -0.55 8.42 7.82 1n0cA7 LYS 8 HA 0.06 0.12 0.87 -0.75 4.32 4.62 1n0cA7 LYS 8 HB2 0.04 -0.05 -0.13 -0.04 1.87 1.70 1n0cA7 LYS 8 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 1n0cA7 LYS 8 HG2 -0.10 0.12 -0.08 -0.04 1.46 1.36 1n0cA7 LYS 8 HG3 -0.02 0.00 0.02 -0.04 1.46 1.42 1n0cA7 LYS 8 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.58 1n0cA7 LYS 8 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.57 1n0cA7 LYS 8 HE2 -0.08 -0.04 -0.13 -0.04 2.99 2.71 1n0cA7 LYS 8 HE3 -0.08 0.05 -0.11 -0.04 2.99 2.81 1n0cA7 LEU 9 H -0.43 0.16 0.12 -0.55 8.37 7.67 1n0cA7 LEU 9 HA -1.08 0.20 0.74 -0.75 4.35 3.46 1n0cA7 LEU 9 HB2 -1.57 0.01 0.05 -0.04 1.64 0.09 1n0cA7 LEU 9 HB3 -0.54 -0.02 0.13 -0.04 1.64 1.17 1n0cA7 LEU 9 HG -0.43 -0.04 -0.31 -0.04 1.64 0.82 1n0cA7 LEU 9 HD13 -0.79 0.05 -0.14 -0.04 0.93 0.01 1n0cA7 LEU 9 HD23 -0.27 -0.00 -0.06 -0.04 0.89 0.51 1n0cA7 VAL 10 H -0.48 0.85 0.33 -0.55 8.24 8.39 1n0cA7 VAL 10 HA -0.19 0.10 0.81 -0.75 4.13 4.10 1n0cA7 VAL 10 HB -0.74 -0.05 0.03 -0.04 2.12 1.32 1n0cA7 VAL 10 HG13 -0.06 0.01 -0.08 -0.04 0.97 0.80 1n0cA7 VAL 10 HG23 -0.21 0.04 -0.22 -0.04 0.95 0.52 1n0cA7 CYS 11 H -0.10 0.19 0.03 -0.55 8.50 8.08 1n0cA7 CYS 11 HA 0.01 0.16 0.63 -0.75 4.58 4.63 1n0cA7 CYS 11 HB2 -0.05 0.02 0.08 -0.04 2.97 2.98 1n0cA7 CYS 11 HB3 -0.03 0.05 0.07 -0.04 2.97 3.02