============================================================================= 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 0.135 4.618 -10.248 -99.200 -91.000 TRP6 3 1.020 -0.949 4.640 -8.106 -99.200 -91.000 HIS 9 0.900 1.731 -3.480 -6.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA15 CYS 2 H -0.06 0.15 0.12 -0.55 8.50 8.16 1n0dA15 CYS 2 HA -0.09 -0.02 0.30 -0.75 4.58 4.01 1n0dA15 CYS 2 HB2 -0.22 -0.02 -0.11 -0.04 2.97 2.57 1n0dA15 CYS 2 HB3 -0.31 -0.01 -0.23 -0.04 2.97 2.38 1n0dA15 VAL 3 H -0.11 0.80 0.33 -0.55 8.24 8.70 1n0dA15 VAL 3 HA -0.01 0.15 0.90 -0.75 4.13 4.41 1n0dA15 VAL 3 HB 0.05 0.03 0.09 -0.04 2.12 2.25 1n0dA15 VAL 3 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1n0dA15 VAL 3 HG23 0.05 0.01 -0.05 -0.04 0.95 0.93 1n0dA15 TRP 4 H 0.19 0.18 0.17 -0.55 7.97 7.96 1n0dA15 TRP 4 HA -0.06 0.25 0.81 -0.75 4.62 4.86 1n0dA15 TRP 4 HB2 -0.01 -0.01 0.09 -0.04 3.23 3.26 1n0dA15 TRP 4 HB3 -0.02 -0.00 -0.16 -0.04 3.23 3.01 1n0dA15 TRP 4 HD1 -0.01 0.00 -0.07 -0.04 7.22 7.10 1n0dA15 TRP 4 HE1 -0.02 0.00 -0.09 -0.04 10.20 10.05 1n0dA15 TRP 4 HE3 -0.06 0.01 -0.44 -0.04 7.59 7.06 1n0dA15 TRP 4 HZ2 -0.02 -0.01 -0.10 -0.04 7.44 7.27 1n0dA15 TRP 4 HZ3 -0.06 0.13 -0.69 -0.04 7.13 6.47 1n0dA15 TRP 4 HH2 -0.03 0.02 -0.12 -0.04 7.19 7.01 1n0dA15 GLU 5 H 0.27 0.89 0.19 -0.55 8.60 9.40 1n0dA15 GLU 5 HA 0.15 0.14 0.77 -0.75 4.29 4.59 1n0dA15 GLU 5 HB2 0.21 0.04 -0.11 -0.04 2.09 2.18 1n0dA15 GLU 5 HB3 0.16 -0.01 0.13 -0.04 1.99 2.23 1n0dA15 GLU 5 HG2 0.13 -0.04 0.02 -0.04 2.34 2.40 1n0dA15 GLU 5 HG3 0.12 0.03 0.03 -0.04 2.34 2.48 1n0dA15 GLY 6 H 0.12 0.24 -0.07 -0.55 8.43 8.17 1n0dA15 GLY 6 HA2 0.00 0.06 0.37 -0.51 4.01 3.93 1n0dA15 GLY 6 HA3 0.05 0.07 0.40 -0.51 4.01 4.01 1n0dA15 ASN 7 H 0.11 0.45 0.50 -0.55 8.53 9.05 1n0dA15 ASN 7 HA -0.00 0.15 0.66 -0.75 4.76 4.81 1n0dA15 ASN 7 HB2 0.06 0.01 0.06 -0.04 2.88 2.97 1n0dA15 ASN 7 HB3 0.05 0.00 0.16 -0.04 2.79 2.96 1n0dA15 ASN 7 HD21 -0.13 0.15 -0.03 -0.04 7.03 6.98 1n0dA15 ASN 7 HD22 -0.07 -0.03 -0.12 -0.04 7.74 7.49 1n0dA15 LYS 8 H 0.26 0.37 0.04 -0.55 8.42 8.53 1n0dA15 LYS 8 HA 0.05 0.16 0.83 -0.75 4.32 4.60 1n0dA15 LYS 8 HB2 0.07 0.01 0.13 -0.04 1.87 2.04 1n0dA15 LYS 8 HB3 -0.07 0.02 0.04 -0.04 1.79 1.74 1n0dA15 LYS 8 HG2 0.10 -0.08 -0.06 -0.04 1.46 1.38 1n0dA15 LYS 8 HG3 0.12 0.01 0.01 -0.04 1.46 1.55 1n0dA15 LYS 8 HD2 0.07 0.00 0.01 -0.04 1.69 1.72 1n0dA15 LYS 8 HD3 0.08 0.15 -0.13 -0.04 1.68 1.74 1n0dA15 LYS 8 HE2 0.06 -0.03 -0.07 -0.04 2.99 2.91 1n0dA15 LYS 8 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.99 1n0dA15 LEU 9 H -0.41 0.23 0.14 -0.55 8.37 7.78 1n0dA15 LEU 9 HA -0.77 0.27 0.88 -0.75 4.35 3.97 1n0dA15 LEU 9 HB2 -1.71 0.00 -0.22 -0.04 1.64 -0.33 1n0dA15 LEU 9 HB3 -0.58 -0.00 0.08 -0.04 1.64 1.09 1n0dA15 LEU 9 HG -0.55 -0.03 -0.23 -0.04 1.64 0.79 1n0dA15 LEU 9 HD13 -1.53 0.03 -0.27 -0.04 0.93 -0.88 1n0dA15 LEU 9 HD23 -0.61 0.00 -0.10 -0.04 0.89 0.14 1n0dA15 HIS 10 H -0.35 0.75 0.30 -0.55 8.41 8.57 1n0dA15 HIS 10 HA -0.11 0.14 0.89 -0.75 4.63 4.80 1n0dA15 HIS 10 HB2 -0.06 0.00 0.07 -0.04 3.26 3.24 1n0dA15 HIS 10 HB3 -0.05 0.03 0.02 -0.04 3.20 3.15 1n0dA15 HIS 10 HD2 -0.01 0.01 -0.15 -0.04 6.97 6.78 1n0dA15 HIS 10 HE1 -0.01 0.01 -0.07 -0.04 7.75 7.64 1n0dA15 CYS 11 H 0.00 0.25 0.07 -0.55 8.50 8.26 1n0dA15 CYS 11 HA -0.05 0.18 0.68 -0.75 4.58 4.63 1n0dA15 CYS 11 HB2 -0.05 0.03 0.06 -0.04 2.97 2.97 1n0dA15 CYS 11 HB3 -0.06 0.06 0.04 -0.04 2.97 2.97