============================================================================= 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 4.221 -2.193 -11.742 -99.200 -91.000 TRP 3 1.040 0.249 5.108 -9.840 -99.200 -91.000 TRP6 3 1.020 -0.967 5.047 -7.771 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA4 CYS 2 H 0.00 0.17 0.13 -0.55 8.50 8.25 1n0cA4 CYS 2 HA 0.03 0.04 0.34 -0.75 4.58 4.23 1n0cA4 CYS 2 HB2 -0.10 -0.03 -0.14 -0.04 2.97 2.66 1n0cA4 CYS 2 HB3 -0.18 -0.02 -0.34 -0.04 2.97 2.39 1n0cA4 HIS 3 H -0.04 0.71 0.26 -0.55 8.41 8.79 1n0cA4 HIS 3 HA -0.01 0.14 0.78 -0.75 4.63 4.79 1n0cA4 HIS 3 HB2 0.03 0.03 0.10 -0.04 3.26 3.38 1n0cA4 HIS 3 HB3 -0.00 0.03 -0.03 -0.04 3.20 3.15 1n0cA4 HIS 3 HD2 0.02 0.08 -0.11 -0.04 6.97 6.91 1n0cA4 HIS 3 HE1 -0.03 -0.02 -0.06 -0.04 7.75 7.60 1n0cA4 TRP 4 H 0.27 0.17 0.16 -0.55 7.97 8.02 1n0cA4 TRP 4 HA -0.06 0.21 0.88 -0.75 4.62 4.90 1n0cA4 TRP 4 HB2 0.02 -0.02 0.12 -0.04 3.23 3.30 1n0cA4 TRP 4 HB3 -0.00 0.05 -0.07 -0.04 3.23 3.16 1n0cA4 TRP 4 HD1 0.01 -0.01 -0.05 -0.04 7.22 7.14 1n0cA4 TRP 4 HE1 0.00 0.01 -0.09 -0.04 10.20 10.08 1n0cA4 TRP 4 HE3 -0.02 0.06 -0.41 -0.04 7.59 7.17 1n0cA4 TRP 4 HZ2 -0.01 -0.00 -0.07 -0.04 7.44 7.32 1n0cA4 TRP 4 HZ3 -0.02 0.18 -0.36 -0.04 7.13 6.90 1n0cA4 TRP 4 HH2 -0.01 0.01 -0.06 -0.04 7.19 7.09 1n0cA4 GLU 5 H 0.09 0.91 0.21 -0.55 8.60 9.25 1n0cA4 GLU 5 HA 0.10 0.13 0.83 -0.75 4.29 4.59 1n0cA4 GLU 5 HB2 -0.23 0.01 -0.17 -0.04 2.09 1.66 1n0cA4 GLU 5 HB3 -0.07 -0.04 0.13 -0.04 1.99 1.97 1n0cA4 GLU 5 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.31 1n0cA4 GLU 5 HG3 0.07 0.04 -0.00 -0.04 2.34 2.41 1n0cA4 GLY 6 H 0.12 0.21 -0.01 -0.55 8.43 8.20 1n0cA4 GLY 6 HA2 0.07 0.06 0.36 -0.51 4.01 3.99 1n0cA4 GLY 6 HA3 0.07 0.04 0.43 -0.51 4.01 4.03 1n0cA4 ASN 7 H 0.09 0.25 0.39 -0.55 8.53 8.72 1n0cA4 ASN 7 HA 0.13 0.15 0.68 -0.75 4.76 4.97 1n0cA4 ASN 7 HB2 0.08 0.01 0.15 -0.04 2.88 3.07 1n0cA4 ASN 7 HB3 0.06 -0.02 0.06 -0.04 2.79 2.84 1n0cA4 ASN 7 HD21 0.03 -0.01 0.04 -0.04 7.03 7.05 1n0cA4 ASN 7 HD22 0.03 0.01 0.02 -0.04 7.74 7.75 1n0cA4 LYS 8 H 0.17 0.39 -0.08 -0.55 8.42 8.34 1n0cA4 LYS 8 HA 0.08 0.17 0.81 -0.75 4.32 4.63 1n0cA4 LYS 8 HB2 0.01 0.06 -0.14 -0.04 1.87 1.75 1n0cA4 LYS 8 HB3 -0.01 0.02 -0.00 -0.04 1.79 1.76 1n0cA4 LYS 8 HG2 -0.16 -0.04 -0.44 -0.04 1.46 0.78 1n0cA4 LYS 8 HG3 -0.15 0.01 -0.03 -0.04 1.46 1.25 1n0cA4 LYS 8 HD2 -0.05 0.00 -0.03 -0.04 1.69 1.57 1n0cA4 LYS 8 HD3 -0.05 -0.02 -0.06 -0.04 1.68 1.51 1n0cA4 LYS 8 HE2 -0.12 0.06 -0.12 -0.04 2.99 2.77 1n0cA4 LYS 8 HE3 -0.07 0.00 -0.01 -0.04 2.99 2.87 1n0cA4 LEU 9 H -0.48 0.19 0.12 -0.55 8.37 7.66 1n0cA4 LEU 9 HA -1.03 0.20 0.72 -0.75 4.35 3.49 1n0cA4 LEU 9 HB2 -1.60 0.01 0.00 -0.04 1.64 0.01 1n0cA4 LEU 9 HB3 -0.56 -0.01 0.16 -0.04 1.64 1.19 1n0cA4 LEU 9 HG -0.41 -0.02 -0.34 -0.04 1.64 0.83 1n0cA4 LEU 9 HD13 -0.71 0.02 -0.25 -0.04 0.93 -0.05 1n0cA4 LEU 9 HD23 -0.24 0.00 -0.07 -0.04 0.89 0.54 1n0cA4 VAL 10 H -0.52 0.81 0.28 -0.55 8.24 8.26 1n0cA4 VAL 10 HA -0.22 0.11 0.80 -0.75 4.13 4.07 1n0cA4 VAL 10 HB -0.94 0.00 0.11 -0.04 2.12 1.25 1n0cA4 VAL 10 HG13 -0.06 -0.00 -0.10 -0.04 0.97 0.77 1n0cA4 VAL 10 HG23 -0.21 0.00 -0.11 -0.04 0.95 0.59 1n0cA4 CYS 11 H -0.12 0.24 0.04 -0.55 8.50 8.11 1n0cA4 CYS 11 HA -0.02 0.18 0.65 -0.75 4.58 4.64 1n0cA4 CYS 11 HB2 -0.06 0.02 0.08 -0.04 2.97 2.98 1n0cA4 CYS 11 HB3 -0.04 0.05 0.07 -0.04 2.97 3.01