============================================================================= 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 4.627 -1.901 -11.838 -99.200 -91.000 TRP 3 1.040 0.973 5.111 -9.591 -99.200 -91.000 TRP6 3 1.020 -0.402 5.324 -7.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA6 CYS 2 H 0.04 0.16 0.15 -0.55 8.50 8.29 1n0cA6 CYS 2 HA 0.06 -0.01 0.37 -0.75 4.58 4.25 1n0cA6 CYS 2 HB2 -0.04 -0.02 -0.08 -0.04 2.97 2.80 1n0cA6 CYS 2 HB3 -0.15 0.00 -0.14 -0.04 2.97 2.65 1n0cA6 HIS 3 H -0.10 0.73 0.31 -0.55 8.41 8.80 1n0cA6 HIS 3 HA 0.09 0.11 0.62 -0.75 4.63 4.69 1n0cA6 HIS 3 HB2 0.08 -0.04 0.14 -0.04 3.26 3.40 1n0cA6 HIS 3 HB3 0.03 0.08 -0.09 -0.04 3.20 3.18 1n0cA6 HIS 3 HD2 0.04 0.04 -0.14 -0.04 6.97 6.87 1n0cA6 HIS 3 HE1 -0.02 -0.03 -0.10 -0.04 7.75 7.57 1n0cA6 TRP 4 H 0.36 0.22 0.17 -0.55 7.97 8.17 1n0cA6 TRP 4 HA -0.05 0.23 0.87 -0.75 4.62 4.91 1n0cA6 TRP 4 HB2 0.03 -0.02 0.10 -0.04 3.23 3.29 1n0cA6 TRP 4 HB3 0.00 0.05 -0.07 -0.04 3.23 3.17 1n0cA6 TRP 4 HD1 0.02 -0.01 -0.12 -0.04 7.22 7.07 1n0cA6 TRP 4 HE1 0.00 0.01 -0.10 -0.04 10.20 10.07 1n0cA6 TRP 4 HE3 -0.02 0.08 -0.37 -0.04 7.59 7.25 1n0cA6 TRP 4 HZ2 -0.00 -0.00 -0.07 -0.04 7.44 7.33 1n0cA6 TRP 4 HZ3 -0.01 0.07 -0.30 -0.04 7.13 6.84 1n0cA6 TRP 4 HH2 -0.01 0.01 -0.07 -0.04 7.19 7.08 1n0cA6 GLU 5 H 0.16 0.80 0.31 -0.55 8.60 9.32 1n0cA6 GLU 5 HA 0.13 0.13 0.79 -0.75 4.29 4.59 1n0cA6 GLU 5 HB2 0.01 -0.00 -0.01 -0.04 2.09 2.04 1n0cA6 GLU 5 HB3 0.06 -0.01 0.02 -0.04 1.99 2.02 1n0cA6 GLU 5 HG2 0.19 0.15 -0.22 -0.04 2.34 2.42 1n0cA6 GLU 5 HG3 -0.08 -0.04 -0.39 -0.04 2.34 1.78 1n0cA6 GLY 6 H 0.07 0.16 0.11 -0.55 8.43 8.23 1n0cA6 GLY 6 HA2 0.05 0.06 0.37 -0.51 4.01 3.98 1n0cA6 GLY 6 HA3 0.05 0.01 0.55 -0.51 4.01 4.11 1n0cA6 ASN 7 H 0.08 0.14 0.25 -0.55 8.53 8.45 1n0cA6 ASN 7 HA 0.13 0.15 0.59 -0.75 4.76 4.88 1n0cA6 ASN 7 HB2 0.08 0.01 0.18 -0.04 2.88 3.10 1n0cA6 ASN 7 HB3 0.05 0.03 -0.05 -0.04 2.79 2.78 1n0cA6 ASN 7 HD21 0.07 0.02 0.01 -0.04 7.03 7.09 1n0cA6 ASN 7 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.71 1n0cA6 LYS 8 H 0.18 0.70 0.16 -0.55 8.42 8.91 1n0cA6 LYS 8 HA 0.07 0.12 0.87 -0.75 4.32 4.63 1n0cA6 LYS 8 HB2 0.03 -0.04 -0.08 -0.04 1.87 1.74 1n0cA6 LYS 8 HB3 0.00 0.05 0.06 -0.04 1.79 1.86 1n0cA6 LYS 8 HG2 -0.11 0.12 -0.20 -0.04 1.46 1.23 1n0cA6 LYS 8 HG3 -0.07 -0.02 0.10 -0.04 1.46 1.43 1n0cA6 LYS 8 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1n0cA6 LYS 8 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.52 1n0cA6 LYS 8 HE2 -0.05 0.00 0.02 -0.04 2.99 2.92 1n0cA6 LYS 8 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.88 1n0cA6 LEU 9 H -0.31 0.17 0.18 -0.55 8.37 7.86 1n0cA6 LEU 9 HA -0.98 0.18 0.82 -0.75 4.35 3.62 1n0cA6 LEU 9 HB2 -1.53 -0.00 0.06 -0.04 1.64 0.13 1n0cA6 LEU 9 HB3 -0.53 -0.01 0.15 -0.04 1.64 1.21 1n0cA6 LEU 9 HG -0.91 0.08 -0.04 -0.04 1.64 0.73 1n0cA6 LEU 9 HD13 -0.57 -0.00 -0.05 -0.04 0.93 0.26 1n0cA6 LEU 9 HD23 -0.30 -0.02 -0.23 -0.04 0.89 0.30 1n0cA6 VAL 10 H -0.50 0.84 0.35 -0.55 8.24 8.38 1n0cA6 VAL 10 HA -0.23 0.12 0.83 -0.75 4.13 4.09 1n0cA6 VAL 10 HB -0.75 -0.04 0.01 -0.04 2.12 1.29 1n0cA6 VAL 10 HG13 -0.12 0.02 -0.06 -0.04 0.97 0.77 1n0cA6 VAL 10 HG23 -0.21 0.02 -0.22 -0.04 0.95 0.50 1n0cA6 CYS 11 H -0.14 0.22 0.03 -0.55 8.50 8.06 1n0cA6 CYS 11 HA -0.03 0.17 0.71 -0.75 4.58 4.68 1n0cA6 CYS 11 HB2 -0.07 0.02 0.08 -0.04 2.97 2.97 1n0cA6 CYS 11 HB3 -0.04 0.06 0.08 -0.04 2.97 3.03