============================================================================= 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 0.880 4.418 -9.212 -99.200 -91.000 TRP6 3 1.020 -0.512 4.679 -7.272 -99.200 -91.000 HIS 9 0.900 1.822 -3.680 -7.000 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA17 CYS 2 H 0.03 0.14 0.14 -0.55 8.50 8.26 1n0dA17 CYS 2 HA -0.03 -0.07 0.40 -0.75 4.58 4.13 1n0dA17 CYS 2 HB2 -0.03 -0.04 -0.08 -0.04 2.97 2.78 1n0dA17 CYS 2 HB3 -0.18 0.10 -0.01 -0.04 2.97 2.85 1n0dA17 VAL 3 H -0.08 0.76 0.38 -0.55 8.24 8.75 1n0dA17 VAL 3 HA 0.08 0.15 0.78 -0.75 4.13 4.39 1n0dA17 VAL 3 HB 0.05 0.03 0.09 -0.04 2.12 2.25 1n0dA17 VAL 3 HG13 0.04 0.00 -0.07 -0.04 0.97 0.90 1n0dA17 VAL 3 HG23 0.04 -0.00 -0.08 -0.04 0.95 0.86 1n0dA17 TRP 4 H 0.18 0.24 0.19 -0.55 7.97 8.04 1n0dA17 TRP 4 HA -0.16 0.21 0.96 -0.75 4.62 4.87 1n0dA17 TRP 4 HB2 -0.04 -0.02 0.01 -0.04 3.23 3.14 1n0dA17 TRP 4 HB3 -0.06 0.02 -0.14 -0.04 3.23 3.00 1n0dA17 TRP 4 HD1 -0.03 -0.01 -0.27 -0.04 7.22 6.86 1n0dA17 TRP 4 HE1 -0.02 0.00 -0.14 -0.04 10.20 10.00 1n0dA17 TRP 4 HE3 -0.07 0.01 -0.45 -0.04 7.59 7.05 1n0dA17 TRP 4 HZ2 -0.02 -0.00 -0.08 -0.04 7.44 7.29 1n0dA17 TRP 4 HZ3 -0.04 0.24 -0.38 -0.04 7.13 6.91 1n0dA17 TRP 4 HH2 -0.02 0.02 -0.07 -0.04 7.19 7.08 1n0dA17 GLU 5 H 0.05 0.88 0.25 -0.55 8.60 9.24 1n0dA17 GLU 5 HA 0.08 0.10 0.78 -0.75 4.29 4.50 1n0dA17 GLU 5 HB2 -0.11 0.03 0.08 -0.04 2.09 2.05 1n0dA17 GLU 5 HB3 0.08 0.00 0.02 -0.04 1.99 2.05 1n0dA17 GLU 5 HG2 -0.01 -0.05 -0.39 -0.04 2.34 1.84 1n0dA17 GLU 5 HG3 0.23 0.01 -0.10 -0.04 2.34 2.43 1n0dA17 GLY 6 H 0.08 0.21 0.06 -0.55 8.43 8.23 1n0dA17 GLY 6 HA2 0.05 0.06 0.39 -0.51 4.01 4.00 1n0dA17 GLY 6 HA3 0.06 0.06 0.36 -0.51 4.01 3.98 1n0dA17 ASN 7 H 0.12 0.44 0.54 -0.55 8.53 9.08 1n0dA17 ASN 7 HA 0.16 0.10 0.47 -0.75 4.76 4.74 1n0dA17 ASN 7 HB2 0.09 -0.00 0.18 -0.04 2.88 3.11 1n0dA17 ASN 7 HB3 0.06 0.04 -0.12 -0.04 2.79 2.73 1n0dA17 ASN 7 HD21 0.08 -0.00 0.03 -0.04 7.03 7.09 1n0dA17 ASN 7 HD22 0.06 -0.01 -0.04 -0.04 7.74 7.71 1n0dA17 LYS 8 H 0.17 0.45 0.24 -0.55 8.42 8.73 1n0dA17 LYS 8 HA -0.01 0.16 0.79 -0.75 4.32 4.51 1n0dA17 LYS 8 HB2 -0.02 0.01 0.09 -0.04 1.87 1.91 1n0dA17 LYS 8 HB3 -0.10 0.05 0.12 -0.04 1.79 1.82 1n0dA17 LYS 8 HG2 0.06 -0.07 -0.28 -0.04 1.46 1.13 1n0dA17 LYS 8 HG3 0.03 -0.00 -0.01 -0.04 1.46 1.45 1n0dA17 LYS 8 HD2 -0.01 -0.02 0.09 -0.04 1.69 1.71 1n0dA17 LYS 8 HD3 0.06 0.15 0.13 -0.04 1.68 1.99 1n0dA17 LYS 8 HE2 0.04 0.00 0.03 -0.04 2.99 3.01 1n0dA17 LYS 8 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 1n0dA17 LEU 9 H -0.61 0.19 0.20 -0.55 8.37 7.59 1n0dA17 LEU 9 HA -0.94 0.18 1.09 -0.75 4.35 3.93 1n0dA17 LEU 9 HB2 -2.00 0.15 0.06 -0.04 1.64 -0.19 1n0dA17 LEU 9 HB3 -2.92 -0.06 -0.08 -0.04 1.64 -1.47 1n0dA17 LEU 9 HG -0.50 0.01 -0.33 -0.04 1.64 0.78 1n0dA17 LEU 9 HD13 -0.38 -0.00 -0.10 -0.04 0.93 0.40 1n0dA17 LEU 9 HD23 -0.42 -0.02 -0.03 -0.04 0.89 0.38 1n0dA17 HIS 10 H -0.45 0.72 0.35 -0.55 8.41 8.48 1n0dA17 HIS 10 HA -0.16 0.14 0.76 -0.75 4.63 4.62 1n0dA17 HIS 10 HB2 -0.09 -0.04 -0.02 -0.04 3.26 3.08 1n0dA17 HIS 10 HB3 -0.08 0.03 0.04 -0.04 3.20 3.16 1n0dA17 HIS 10 HD2 -0.04 -0.01 -0.14 -0.04 6.97 6.74 1n0dA17 HIS 10 HE1 -0.06 -0.00 -0.12 -0.04 7.75 7.53 1n0dA17 CYS 11 H -0.00 0.24 0.06 -0.55 8.50 8.25 1n0dA17 CYS 11 HA -0.03 0.18 0.74 -0.75 4.58 4.72 1n0dA17 CYS 11 HB2 -0.04 0.02 0.03 -0.04 2.97 2.95 1n0dA17 CYS 11 HB3 -0.03 0.06 0.05 -0.04 2.97 3.01