============================================================================= 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 0.695 4.547 -9.466 -99.200 -91.000 TRP6 3 1.020 -0.511 4.882 -7.417 -99.200 -91.000 HIS 9 0.900 2.519 -3.507 -5.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA13 CYS 2 H 0.01 0.15 0.16 -0.55 8.50 8.26 1n0dA13 CYS 2 HA -0.05 -0.05 0.43 -0.75 4.58 4.16 1n0dA13 CYS 2 HB2 -0.04 -0.04 -0.04 -0.04 2.97 2.82 1n0dA13 CYS 2 HB3 -0.17 0.07 0.03 -0.04 2.97 2.86 1n0dA13 VAL 3 H -0.10 0.75 0.37 -0.55 8.24 8.71 1n0dA13 VAL 3 HA 0.09 0.15 0.76 -0.75 4.13 4.38 1n0dA13 VAL 3 HB 0.06 0.00 0.09 -0.04 2.12 2.23 1n0dA13 VAL 3 HG13 0.03 0.00 -0.16 -0.04 0.97 0.80 1n0dA13 VAL 3 HG23 0.02 -0.02 -0.12 -0.04 0.95 0.78 1n0dA13 TRP 4 H 0.22 0.30 0.21 -0.55 7.97 8.16 1n0dA13 TRP 4 HA 0.04 0.23 0.73 -0.75 4.62 4.87 1n0dA13 TRP 4 HB2 0.01 -0.01 0.01 -0.04 3.23 3.20 1n0dA13 TRP 4 HB3 0.02 -0.01 -0.17 -0.04 3.23 3.03 1n0dA13 TRP 4 HD1 0.01 -0.03 -0.27 -0.04 7.22 6.89 1n0dA13 TRP 4 HE1 -0.00 0.01 -0.12 -0.04 10.20 10.04 1n0dA13 TRP 4 HE3 0.01 -0.03 -0.48 -0.04 7.59 7.04 1n0dA13 TRP 4 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.33 1n0dA13 TRP 4 HZ3 -0.01 0.11 -0.25 -0.04 7.13 6.95 1n0dA13 TRP 4 HH2 -0.01 0.02 -0.05 -0.04 7.19 7.10 1n0dA13 GLU 5 H 0.25 0.76 0.16 -0.55 8.60 9.22 1n0dA13 GLU 5 HA 0.13 0.14 0.83 -0.75 4.29 4.64 1n0dA13 GLU 5 HB2 0.07 0.01 0.11 -0.04 2.09 2.23 1n0dA13 GLU 5 HB3 0.07 0.05 -0.01 -0.04 1.99 2.06 1n0dA13 GLU 5 HG2 0.13 0.00 -0.07 -0.04 2.34 2.36 1n0dA13 GLU 5 HG3 0.13 -0.04 0.15 -0.04 2.34 2.53 1n0dA13 GLY 6 H 0.13 0.23 -0.05 -0.55 8.43 8.19 1n0dA13 GLY 6 HA2 0.06 0.06 0.38 -0.51 4.01 4.00 1n0dA13 GLY 6 HA3 0.08 0.09 0.40 -0.51 4.01 4.06 1n0dA13 ASN 7 H 0.14 0.54 0.34 -0.55 8.53 9.01 1n0dA13 ASN 7 HA 0.15 0.17 0.77 -0.75 4.76 5.10 1n0dA13 ASN 7 HB2 0.09 0.01 0.13 -0.04 2.88 3.07 1n0dA13 ASN 7 HB3 0.07 -0.01 -0.13 -0.04 2.79 2.68 1n0dA13 ASN 7 HD21 0.09 -0.01 -0.09 -0.04 7.03 6.98 1n0dA13 ASN 7 HD22 0.07 -0.01 -0.07 -0.04 7.74 7.69 1n0dA13 LYS 8 H 0.26 0.17 0.01 -0.55 8.42 8.31 1n0dA13 LYS 8 HA 0.13 0.15 0.72 -0.75 4.32 4.56 1n0dA13 LYS 8 HB2 -0.03 0.07 0.07 -0.04 1.87 1.94 1n0dA13 LYS 8 HB3 0.08 0.08 -0.11 -0.04 1.79 1.80 1n0dA13 LYS 8 HG2 0.13 0.01 0.09 -0.04 1.46 1.64 1n0dA13 LYS 8 HG3 0.21 -0.01 -0.14 -0.04 1.46 1.49 1n0dA13 LYS 8 HD2 0.14 0.03 -0.03 -0.04 1.69 1.79 1n0dA13 LYS 8 HD3 0.09 -0.00 -0.03 -0.04 1.68 1.69 1n0dA13 LYS 8 HE2 0.06 -0.01 -0.00 -0.04 2.99 3.00 1n0dA13 LYS 8 HE3 0.19 -0.00 -0.06 -0.04 2.99 3.08 1n0dA13 LEU 9 H -0.59 0.18 0.17 -0.55 8.37 7.59 1n0dA13 LEU 9 HA -0.77 0.21 0.98 -0.75 4.35 4.02 1n0dA13 LEU 9 HB2 -3.22 0.01 0.06 -0.04 1.64 -1.55 1n0dA13 LEU 9 HB3 -1.42 -0.05 0.10 -0.04 1.64 0.23 1n0dA13 LEU 9 HG -0.59 0.08 -0.07 -0.04 1.64 1.02 1n0dA13 LEU 9 HD13 -0.48 -0.00 -0.08 -0.04 0.93 0.33 1n0dA13 LEU 9 HD23 -0.39 -0.02 -0.18 -0.04 0.89 0.26 1n0dA13 HIS 10 H -0.31 0.56 0.27 -0.55 8.41 8.38 1n0dA13 HIS 10 HA -0.16 0.17 0.75 -0.75 4.63 4.62 1n0dA13 HIS 10 HB2 -0.10 -0.04 -0.08 -0.04 3.26 3.00 1n0dA13 HIS 10 HB3 -0.08 0.04 -0.01 -0.04 3.20 3.11 1n0dA13 HIS 10 HD2 -0.10 -0.05 -0.49 -0.04 6.97 6.29 1n0dA13 HIS 10 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.64 1n0dA13 CYS 11 H -0.01 0.28 0.06 -0.55 8.50 8.28 1n0dA13 CYS 11 HA -0.03 0.17 0.65 -0.75 4.58 4.61 1n0dA13 CYS 11 HB2 -0.05 0.02 0.05 -0.04 2.97 2.95 1n0dA13 CYS 11 HB3 -0.04 0.07 0.07 -0.04 2.97 3.03