============================================================================= 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 0.368 4.219 -9.256 -99.200 -91.000 TRP6 3 1.020 -0.912 4.740 -7.288 -99.200 -91.000 HIS 9 0.900 1.909 -3.482 -6.143 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA20 CYS 2 H 0.03 0.21 0.19 -0.55 8.50 8.38 1n0dA20 CYS 2 HA -0.01 -0.06 0.40 -0.75 4.58 4.16 1n0dA20 CYS 2 HB2 0.01 -0.04 -0.00 -0.04 2.97 2.90 1n0dA20 CYS 2 HB3 -0.09 0.06 0.07 -0.04 2.97 2.98 1n0dA20 VAL 3 H -0.06 0.73 0.37 -0.55 8.24 8.72 1n0dA20 VAL 3 HA 0.12 0.16 0.76 -0.75 4.13 4.41 1n0dA20 VAL 3 HB 0.07 -0.01 0.11 -0.04 2.12 2.25 1n0dA20 VAL 3 HG13 0.04 0.02 -0.19 -0.04 0.97 0.80 1n0dA20 VAL 3 HG23 0.05 -0.00 -0.18 -0.04 0.95 0.77 1n0dA20 TRP 4 H 0.21 0.26 0.21 -0.55 7.97 8.10 1n0dA20 TRP 4 HA -0.13 0.22 0.91 -0.75 4.62 4.86 1n0dA20 TRP 4 HB2 -0.04 -0.00 0.06 -0.04 3.23 3.21 1n0dA20 TRP 4 HB3 -0.06 -0.05 -0.09 -0.04 3.23 2.98 1n0dA20 TRP 4 HD1 -0.02 -0.06 -0.33 -0.04 7.22 6.76 1n0dA20 TRP 4 HE1 -0.02 0.01 -0.13 -0.04 10.20 10.02 1n0dA20 TRP 4 HE3 -0.06 -0.07 -0.58 -0.04 7.59 6.84 1n0dA20 TRP 4 HZ2 -0.02 0.01 -0.08 -0.04 7.44 7.31 1n0dA20 TRP 4 HZ3 -0.04 0.16 -0.29 -0.04 7.13 6.93 1n0dA20 TRP 4 HH2 -0.02 0.02 -0.08 -0.04 7.19 7.07 1n0dA20 GLU 5 H -0.04 0.74 0.21 -0.55 8.60 8.97 1n0dA20 GLU 5 HA 0.06 0.18 0.74 -0.75 4.29 4.53 1n0dA20 GLU 5 HB2 -0.06 0.01 0.05 -0.04 2.09 2.06 1n0dA20 GLU 5 HB3 -0.01 -0.05 0.18 -0.04 1.99 2.07 1n0dA20 GLU 5 HG2 0.05 0.00 0.12 -0.04 2.34 2.47 1n0dA20 GLU 5 HG3 0.06 0.03 0.07 -0.04 2.34 2.46 1n0dA20 GLY 6 H 0.17 0.28 -0.76 -0.55 8.43 7.57 1n0dA20 GLY 6 HA2 0.05 0.05 0.26 -0.51 4.01 3.86 1n0dA20 GLY 6 HA3 0.05 0.09 0.26 -0.51 4.01 3.90 1n0dA20 ASN 7 H 0.12 0.46 -0.46 -0.55 8.53 8.10 1n0dA20 ASN 7 HA 0.13 0.17 0.76 -0.75 4.76 5.05 1n0dA20 ASN 7 HB2 0.07 0.05 0.08 -0.04 2.88 3.03 1n0dA20 ASN 7 HB3 0.08 -0.01 0.01 -0.04 2.79 2.82 1n0dA20 ASN 7 HD21 0.04 -0.07 -0.49 -0.04 7.03 6.46 1n0dA20 ASN 7 HD22 0.02 -0.02 -0.06 -0.04 7.74 7.64 1n0dA20 LYS 8 H 0.17 0.02 -0.02 -0.55 8.42 8.04 1n0dA20 LYS 8 HA -0.04 0.19 0.75 -0.75 4.32 4.46 1n0dA20 LYS 8 HB2 -0.13 -0.06 -0.01 -0.04 1.87 1.63 1n0dA20 LYS 8 HB3 -0.21 0.08 0.01 -0.04 1.79 1.64 1n0dA20 LYS 8 HG2 0.03 -0.03 -0.24 -0.04 1.46 1.17 1n0dA20 LYS 8 HG3 0.01 0.02 -0.04 -0.04 1.46 1.41 1n0dA20 LYS 8 HD2 -0.03 -0.02 0.08 -0.04 1.69 1.67 1n0dA20 LYS 8 HD3 0.04 0.18 0.00 -0.04 1.68 1.87 1n0dA20 LYS 8 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 1n0dA20 LYS 8 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1n0dA20 LEU 9 H -0.62 0.21 0.18 -0.55 8.37 7.59 1n0dA20 LEU 9 HA -0.95 0.18 1.10 -0.75 4.35 3.93 1n0dA20 LEU 9 HB2 -2.38 0.14 0.11 -0.04 1.64 -0.52 1n0dA20 LEU 9 HB3 -2.72 -0.05 -0.02 -0.04 1.64 -1.19 1n0dA20 LEU 9 HG -0.49 0.03 -0.26 -0.04 1.64 0.88 1n0dA20 LEU 9 HD13 -0.34 0.00 -0.06 -0.04 0.93 0.49 1n0dA20 LEU 9 HD23 -0.40 -0.01 -0.02 -0.04 0.89 0.42 1n0dA20 HIS 10 H -0.36 0.62 0.32 -0.55 8.41 8.45 1n0dA20 HIS 10 HA -0.15 0.15 0.76 -0.75 4.63 4.64 1n0dA20 HIS 10 HB2 -0.09 -0.05 -0.08 -0.04 3.26 3.00 1n0dA20 HIS 10 HB3 -0.07 0.06 -0.00 -0.04 3.20 3.14 1n0dA20 HIS 10 HD2 -0.03 -0.00 -0.14 -0.04 6.97 6.75 1n0dA20 HIS 10 HE1 -0.06 0.00 -0.08 -0.04 7.75 7.57 1n0dA20 CYS 11 H -0.00 0.26 0.06 -0.55 8.50 8.27 1n0dA20 CYS 11 HA -0.01 0.17 0.66 -0.75 4.58 4.64 1n0dA20 CYS 11 HB2 -0.03 0.02 0.02 -0.04 2.97 2.94 1n0dA20 CYS 11 HB3 -0.02 0.06 0.06 -0.04 2.97 3.03