============================================================================= 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 0.682 4.602 -9.945 -99.200 -91.000 TRP6 3 1.020 -0.637 5.079 -7.999 -99.200 -91.000 HIS 9 0.900 1.396 -3.179 -6.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA19 CYS 2 H 0.00 0.17 0.15 -0.55 8.50 8.27 1n0dA19 CYS 2 HA -0.04 -0.05 0.36 -0.75 4.58 4.09 1n0dA19 CYS 2 HB2 -0.08 -0.02 -0.10 -0.04 2.97 2.73 1n0dA19 CYS 2 HB3 -0.17 0.03 -0.11 -0.04 2.97 2.68 1n0dA19 VAL 3 H -0.10 0.76 0.37 -0.55 8.24 8.72 1n0dA19 VAL 3 HA 0.09 0.14 0.76 -0.75 4.13 4.37 1n0dA19 VAL 3 HB 0.08 0.03 0.09 -0.04 2.12 2.28 1n0dA19 VAL 3 HG13 0.05 0.00 -0.11 -0.04 0.97 0.86 1n0dA19 VAL 3 HG23 0.04 -0.01 -0.06 -0.04 0.95 0.89 1n0dA19 TRP 4 H 0.25 0.25 0.21 -0.55 7.97 8.13 1n0dA19 TRP 4 HA -0.04 0.17 0.92 -0.75 4.62 4.91 1n0dA19 TRP 4 HB2 -0.00 0.00 0.10 -0.04 3.23 3.29 1n0dA19 TRP 4 HB3 -0.01 0.03 -0.02 -0.04 3.23 3.19 1n0dA19 TRP 4 HD1 -0.01 -0.02 -0.15 -0.04 7.22 7.00 1n0dA19 TRP 4 HE1 -0.02 0.01 -0.12 -0.04 10.20 10.03 1n0dA19 TRP 4 HE3 -0.04 0.05 -0.27 -0.04 7.59 7.30 1n0dA19 TRP 4 HZ2 -0.03 0.00 -0.07 -0.04 7.44 7.30 1n0dA19 TRP 4 HZ3 -0.04 0.09 -0.27 -0.04 7.13 6.87 1n0dA19 TRP 4 HH2 -0.03 0.02 -0.06 -0.04 7.19 7.07 1n0dA19 GLU 5 H 0.16 0.59 0.26 -0.55 8.60 9.06 1n0dA19 GLU 5 HA 0.14 0.20 0.79 -0.75 4.29 4.66 1n0dA19 GLU 5 HB2 0.25 -0.02 -0.19 -0.04 2.09 2.08 1n0dA19 GLU 5 HB3 0.27 -0.01 -0.04 -0.04 1.99 2.17 1n0dA19 GLU 5 HG2 0.08 -0.01 0.10 -0.04 2.34 2.46 1n0dA19 GLU 5 HG3 0.08 0.04 0.09 -0.04 2.34 2.51 1n0dA19 GLY 6 H 0.25 0.19 0.00 -0.55 8.43 8.33 1n0dA19 GLY 6 HA2 0.10 0.11 0.45 -0.51 4.01 4.16 1n0dA19 GLY 6 HA3 0.11 0.02 0.40 -0.51 4.01 4.04 1n0dA19 ASN 7 H 0.11 0.17 0.10 -0.55 8.53 8.37 1n0dA19 ASN 7 HA 0.16 0.20 0.75 -0.75 4.76 5.12 1n0dA19 ASN 7 HB2 0.07 -0.01 0.08 -0.04 2.88 2.98 1n0dA19 ASN 7 HB3 0.08 0.02 0.06 -0.04 2.79 2.91 1n0dA19 ASN 7 HD21 0.12 -0.00 0.26 -0.04 7.03 7.36 1n0dA19 ASN 7 HD22 0.07 0.01 0.08 -0.04 7.74 7.86 1n0dA19 LYS 8 H 0.16 0.02 -0.18 -0.55 8.42 7.87 1n0dA19 LYS 8 HA -0.09 0.20 0.73 -0.75 4.32 4.41 1n0dA19 LYS 8 HB2 -0.02 -0.05 -0.07 -0.04 1.87 1.69 1n0dA19 LYS 8 HB3 -0.27 0.11 0.07 -0.04 1.79 1.65 1n0dA19 LYS 8 HG2 -0.03 0.09 0.03 -0.04 1.46 1.51 1n0dA19 LYS 8 HG3 0.04 -0.09 -0.46 -0.04 1.46 0.92 1n0dA19 LYS 8 HD2 0.06 -0.03 -0.06 -0.04 1.69 1.61 1n0dA19 LYS 8 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.66 1n0dA19 LYS 8 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 1n0dA19 LYS 8 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 1n0dA19 LEU 9 H -0.69 0.21 0.19 -0.55 8.37 7.53 1n0dA19 LEU 9 HA -0.95 0.20 1.03 -0.75 4.35 3.87 1n0dA19 LEU 9 HB2 -2.82 0.01 -0.03 -0.04 1.64 -1.25 1n0dA19 LEU 9 HB3 -1.22 -0.04 0.07 -0.04 1.64 0.41 1n0dA19 LEU 9 HG -0.62 0.11 -0.05 -0.04 1.64 1.04 1n0dA19 LEU 9 HD13 -0.45 -0.01 -0.10 -0.04 0.93 0.33 1n0dA19 LEU 9 HD23 -0.34 -0.02 -0.28 -0.04 0.89 0.20 1n0dA19 HIS 10 H -0.44 0.77 0.34 -0.55 8.41 8.53 1n0dA19 HIS 10 HA -0.14 0.11 0.77 -0.75 4.63 4.62 1n0dA19 HIS 10 HB2 -0.09 -0.02 -0.03 -0.04 3.26 3.08 1n0dA19 HIS 10 HB3 -0.08 0.06 0.01 -0.04 3.20 3.15 1n0dA19 HIS 10 HD2 -0.06 -0.02 -0.23 -0.04 6.97 6.62 1n0dA19 HIS 10 HE1 -0.06 -0.01 -0.11 -0.04 7.75 7.53 1n0dA19 CYS 11 H -0.01 0.18 0.06 -0.55 8.50 8.19 1n0dA19 CYS 11 HA -0.04 0.18 0.70 -0.75 4.58 4.66 1n0dA19 CYS 11 HB2 -0.04 0.02 0.07 -0.04 2.97 2.98 1n0dA19 CYS 11 HB3 -0.03 0.07 0.06 -0.04 2.97 3.02