============================================================================= 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. TRP 3 1.040 0.196 4.862 -10.040 -99.200 -91.000 TRP6 3 1.020 -0.655 4.952 -7.799 -99.200 -91.000 HIS 9 0.900 1.687 -3.863 -6.472 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA10 CYS 2 H -0.05 0.19 0.15 -0.55 8.50 8.24 1n0dA10 CYS 2 HA -0.08 -0.04 0.39 -0.75 4.58 4.10 1n0dA10 CYS 2 HB2 -0.21 -0.03 -0.14 -0.04 2.97 2.55 1n0dA10 CYS 2 HB3 -0.23 0.05 -0.18 -0.04 2.97 2.57 1n0dA10 VAL 3 H -0.10 0.79 0.35 -0.55 8.24 8.74 1n0dA10 VAL 3 HA -0.03 0.16 0.86 -0.75 4.13 4.36 1n0dA10 VAL 3 HB 0.05 0.04 0.06 -0.04 2.12 2.23 1n0dA10 VAL 3 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 1n0dA10 VAL 3 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 1n0dA10 TRP 4 H 0.21 0.18 0.15 -0.55 7.97 7.97 1n0dA10 TRP 4 HA 0.06 0.19 0.73 -0.75 4.62 4.84 1n0dA10 TRP 4 HB2 0.02 -0.01 0.10 -0.04 3.23 3.30 1n0dA10 TRP 4 HB3 0.03 0.04 -0.19 -0.04 3.23 3.06 1n0dA10 TRP 4 HD1 0.01 0.00 -0.04 -0.04 7.22 7.16 1n0dA10 TRP 4 HE1 0.01 0.01 -0.08 -0.04 10.20 10.09 1n0dA10 TRP 4 HE3 0.03 -0.02 -0.58 -0.04 7.59 6.97 1n0dA10 TRP 4 HZ2 0.00 0.00 -0.08 -0.04 7.44 7.32 1n0dA10 TRP 4 HZ3 0.00 0.17 -0.37 -0.04 7.13 6.89 1n0dA10 TRP 4 HH2 -0.00 0.01 -0.08 -0.04 7.19 7.08 1n0dA10 GLU 5 H 0.34 0.86 0.17 -0.55 8.60 9.42 1n0dA10 GLU 5 HA 0.12 0.15 0.85 -0.75 4.29 4.66 1n0dA10 GLU 5 HB2 0.02 0.02 -0.07 -0.04 2.09 2.02 1n0dA10 GLU 5 HB3 0.20 -0.01 0.18 -0.04 1.99 2.32 1n0dA10 GLU 5 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.30 1n0dA10 GLU 5 HG3 -0.01 0.03 0.04 -0.04 2.34 2.35 1n0dA10 GLY 6 H 0.14 0.27 -0.12 -0.55 8.43 8.16 1n0dA10 GLY 6 HA2 0.05 0.06 0.35 -0.51 4.01 3.96 1n0dA10 GLY 6 HA3 0.07 0.07 0.44 -0.51 4.01 4.08 1n0dA10 ASN 7 H 0.16 0.42 0.33 -0.55 8.53 8.89 1n0dA10 ASN 7 HA 0.11 0.12 0.44 -0.75 4.76 4.68 1n0dA10 ASN 7 HB2 0.02 -0.03 -0.20 -0.04 2.88 2.63 1n0dA10 ASN 7 HB3 0.07 0.00 0.05 -0.04 2.79 2.87 1n0dA10 ASN 7 HD21 -0.17 0.28 0.21 -0.04 7.03 7.32 1n0dA10 ASN 7 HD22 -0.22 -0.04 0.05 -0.04 7.74 7.49 1n0dA10 LYS 8 H 0.29 0.32 0.10 -0.55 8.42 8.58 1n0dA10 LYS 8 HA 0.17 0.13 0.78 -0.75 4.32 4.64 1n0dA10 LYS 8 HB2 0.13 -0.01 0.09 -0.04 1.87 2.03 1n0dA10 LYS 8 HB3 0.23 -0.00 0.12 -0.04 1.79 2.10 1n0dA10 LYS 8 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 1n0dA10 LYS 8 HG3 -0.31 0.16 -0.02 -0.04 1.46 1.25 1n0dA10 LYS 8 HD2 -0.07 0.01 0.07 -0.04 1.69 1.65 1n0dA10 LYS 8 HD3 -0.04 -0.08 0.18 -0.04 1.68 1.70 1n0dA10 LYS 8 HE2 0.08 0.03 0.04 -0.04 2.99 3.10 1n0dA10 LYS 8 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 1n0dA10 LEU 9 H -0.19 0.17 0.12 -0.55 8.37 7.92 1n0dA10 LEU 9 HA -0.58 0.20 0.85 -0.75 4.35 4.06 1n0dA10 LEU 9 HB2 -1.22 -0.00 -0.00 -0.04 1.64 0.37 1n0dA10 LEU 9 HB3 -0.46 -0.01 0.01 -0.04 1.64 1.13 1n0dA10 LEU 9 HG -0.49 0.03 -0.20 -0.04 1.64 0.94 1n0dA10 LEU 9 HD13 -1.47 0.01 -0.26 -0.04 0.93 -0.84 1n0dA10 LEU 9 HD23 -0.35 -0.01 -0.12 -0.04 0.89 0.37 1n0dA10 HIS 10 H -0.16 0.79 0.31 -0.55 8.41 8.81 1n0dA10 HIS 10 HA -0.10 0.11 0.76 -0.75 4.63 4.65 1n0dA10 HIS 10 HB2 -0.07 0.02 0.06 -0.04 3.26 3.22 1n0dA10 HIS 10 HB3 -0.06 0.02 0.00 -0.04 3.20 3.12 1n0dA10 HIS 10 HD2 -0.02 0.04 -0.33 -0.04 6.97 6.61 1n0dA10 HIS 10 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.67 1n0dA10 CYS 11 H -0.05 0.22 0.04 -0.55 8.50 8.16 1n0dA10 CYS 11 HA -0.06 0.18 0.71 -0.75 4.58 4.65 1n0dA10 CYS 11 HB2 -0.07 0.02 0.05 -0.04 2.97 2.93 1n0dA10 CYS 11 HB3 -0.06 0.06 0.05 -0.04 2.97 2.98