============================================================================= 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 0.213 4.953 -9.711 -99.200 -91.000 TRP6 3 1.020 -1.078 5.071 -7.689 -99.200 -91.000 HIS 9 0.900 2.073 -4.003 -6.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA5 CYS 2 H -0.01 0.21 0.16 -0.55 8.50 8.31 1n0dA5 CYS 2 HA -0.04 -0.04 0.42 -0.75 4.58 4.17 1n0dA5 CYS 2 HB2 -0.09 -0.04 -0.04 -0.04 2.97 2.76 1n0dA5 CYS 2 HB3 -0.15 0.05 -0.10 -0.04 2.97 2.73 1n0dA5 VAL 3 H -0.04 0.70 0.31 -0.55 8.24 8.66 1n0dA5 VAL 3 HA 0.06 0.12 0.86 -0.75 4.13 4.42 1n0dA5 VAL 3 HB 0.06 0.04 -0.05 -0.04 2.12 2.13 1n0dA5 VAL 3 HG13 0.03 0.01 -0.12 -0.04 0.97 0.86 1n0dA5 VAL 3 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.88 1n0dA5 TRP 4 H 0.28 0.19 0.14 -0.55 7.97 8.03 1n0dA5 TRP 4 HA 0.06 0.20 0.65 -0.75 4.62 4.78 1n0dA5 TRP 4 HB2 0.02 -0.00 0.14 -0.04 3.23 3.35 1n0dA5 TRP 4 HB3 0.02 0.02 -0.15 -0.04 3.23 3.08 1n0dA5 TRP 4 HD1 0.01 0.01 -0.03 -0.04 7.22 7.18 1n0dA5 TRP 4 HE1 0.01 0.02 -0.08 -0.04 10.20 10.11 1n0dA5 TRP 4 HE3 0.03 0.01 -0.51 -0.04 7.59 7.07 1n0dA5 TRP 4 HZ2 0.00 0.01 -0.08 -0.04 7.44 7.33 1n0dA5 TRP 4 HZ3 0.01 0.15 -0.41 -0.04 7.13 6.84 1n0dA5 TRP 4 HH2 0.00 0.02 -0.08 -0.04 7.19 7.09 1n0dA5 GLU 5 H 0.24 0.69 0.24 -0.55 8.60 9.22 1n0dA5 GLU 5 HA 0.11 0.14 0.87 -0.75 4.29 4.66 1n0dA5 GLU 5 HB2 0.04 0.03 0.17 -0.04 2.09 2.30 1n0dA5 GLU 5 HB3 0.03 -0.01 0.10 -0.04 1.99 2.07 1n0dA5 GLU 5 HG2 -0.13 0.00 -0.01 -0.04 2.34 2.16 1n0dA5 GLU 5 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.30 1n0dA5 GLY 6 H 0.13 0.30 -0.08 -0.55 8.43 8.24 1n0dA5 GLY 6 HA2 0.06 0.05 0.36 -0.51 4.01 3.97 1n0dA5 GLY 6 HA3 0.08 0.06 0.31 -0.51 4.01 3.95 1n0dA5 ASN 7 H 0.16 0.55 0.45 -0.55 8.53 9.15 1n0dA5 ASN 7 HA 0.15 0.17 0.79 -0.75 4.76 5.11 1n0dA5 ASN 7 HB2 0.09 0.00 0.12 -0.04 2.88 3.05 1n0dA5 ASN 7 HB3 0.07 -0.02 -0.08 -0.04 2.79 2.72 1n0dA5 ASN 7 HD21 0.11 -0.01 -0.24 -0.04 7.03 6.85 1n0dA5 ASN 7 HD22 0.08 -0.02 -0.10 -0.04 7.74 7.66 1n0dA5 LYS 8 H 0.31 0.26 0.02 -0.55 8.42 8.45 1n0dA5 LYS 8 HA 0.18 0.14 0.59 -0.75 4.32 4.48 1n0dA5 LYS 8 HB2 0.09 0.02 -0.21 -0.04 1.87 1.74 1n0dA5 LYS 8 HB3 0.07 0.01 -0.02 -0.04 1.79 1.81 1n0dA5 LYS 8 HG2 -0.17 0.04 0.14 -0.04 1.46 1.43 1n0dA5 LYS 8 HG3 -0.02 0.04 0.16 -0.04 1.46 1.60 1n0dA5 LYS 8 HD2 -0.08 -0.01 0.04 -0.04 1.69 1.60 1n0dA5 LYS 8 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 1n0dA5 LYS 8 HE2 -0.07 -0.02 0.00 -0.04 2.99 2.86 1n0dA5 LYS 8 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1n0dA5 LEU 9 H -0.41 0.17 0.14 -0.55 8.37 7.73 1n0dA5 LEU 9 HA -0.54 0.17 0.70 -0.75 4.35 3.92 1n0dA5 LEU 9 HB2 -1.60 -0.01 -0.04 -0.04 1.64 -0.06 1n0dA5 LEU 9 HB3 -0.57 -0.00 0.03 -0.04 1.64 1.06 1n0dA5 LEU 9 HG -0.37 0.04 -0.27 -0.04 1.64 0.99 1n0dA5 LEU 9 HD13 -0.87 0.01 -0.34 -0.04 0.93 -0.31 1n0dA5 LEU 9 HD23 -0.35 -0.00 -0.11 -0.04 0.89 0.38 1n0dA5 HIS 10 H -0.07 0.67 0.35 -0.55 8.41 8.82 1n0dA5 HIS 10 HA -0.11 0.14 0.75 -0.75 4.63 4.66 1n0dA5 HIS 10 HB2 -0.06 0.03 0.11 -0.04 3.26 3.31 1n0dA5 HIS 10 HB3 -0.05 0.02 0.03 -0.04 3.20 3.15 1n0dA5 HIS 10 HD2 -0.05 -0.01 -0.35 -0.04 6.97 6.51 1n0dA5 HIS 10 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 1n0dA5 CYS 11 H -0.02 0.27 0.06 -0.55 8.50 8.25 1n0dA5 CYS 11 HA -0.03 0.17 0.69 -0.75 4.58 4.66 1n0dA5 CYS 11 HB2 -0.05 0.02 0.04 -0.04 2.97 2.94 1n0dA5 CYS 11 HB3 -0.04 0.06 0.06 -0.04 2.97 3.01