============================================================================= 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. HIS 2 0.900 4.715 -1.831 -11.746 -99.200 -91.000 TRP 3 1.040 0.291 4.872 -9.575 -99.200 -91.000 TRP6 3 1.020 -0.902 5.295 -7.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA16 CYS 2 H 0.04 0.17 0.16 -0.55 8.50 8.31 1n0cA16 CYS 2 HA -0.06 0.03 0.42 -0.75 4.58 4.21 1n0cA16 CYS 2 HB2 -0.04 -0.03 -0.03 -0.04 2.97 2.82 1n0cA16 CYS 2 HB3 -0.17 -0.00 -0.09 -0.04 2.97 2.66 1n0cA16 HIS 3 H -0.34 0.79 0.37 -0.55 8.41 8.69 1n0cA16 HIS 3 HA 0.07 0.09 0.66 -0.75 4.63 4.69 1n0cA16 HIS 3 HB2 0.07 0.03 0.07 -0.04 3.26 3.40 1n0cA16 HIS 3 HB3 0.03 0.09 -0.11 -0.04 3.20 3.17 1n0cA16 HIS 3 HD2 0.03 0.08 -0.30 -0.04 6.97 6.73 1n0cA16 HIS 3 HE1 -0.01 -0.01 -0.10 -0.04 7.75 7.58 1n0cA16 TRP 4 H 0.42 0.17 0.16 -0.55 7.97 8.17 1n0cA16 TRP 4 HA -0.01 0.25 0.80 -0.75 4.62 4.91 1n0cA16 TRP 4 HB2 0.03 -0.00 0.04 -0.04 3.23 3.26 1n0cA16 TRP 4 HB3 0.02 0.01 -0.20 -0.04 3.23 3.02 1n0cA16 TRP 4 HD1 0.03 -0.01 -0.05 -0.04 7.22 7.15 1n0cA16 TRP 4 HE1 0.01 0.02 -0.10 -0.04 10.20 10.09 1n0cA16 TRP 4 HE3 -0.00 -0.03 -0.48 -0.04 7.59 7.04 1n0cA16 TRP 4 HZ2 -0.00 0.01 -0.07 -0.04 7.44 7.33 1n0cA16 TRP 4 HZ3 -0.00 0.14 -0.22 -0.04 7.13 7.01 1n0cA16 TRP 4 HH2 -0.00 0.02 -0.06 -0.04 7.19 7.10 1n0cA16 GLU 5 H 0.16 0.82 0.25 -0.55 8.60 9.28 1n0cA16 GLU 5 HA 0.15 0.12 0.79 -0.75 4.29 4.60 1n0cA16 GLU 5 HB2 0.05 0.05 0.14 -0.04 2.09 2.29 1n0cA16 GLU 5 HB3 0.08 -0.01 0.08 -0.04 1.99 2.10 1n0cA16 GLU 5 HG2 0.14 0.02 0.02 -0.04 2.34 2.48 1n0cA16 GLU 5 HG3 0.23 0.01 -0.28 -0.04 2.34 2.25 1n0cA16 GLY 6 H 0.12 0.23 -0.03 -0.55 8.43 8.21 1n0cA16 GLY 6 HA2 0.07 0.06 0.37 -0.51 4.01 4.00 1n0cA16 GLY 6 HA3 0.07 0.08 0.39 -0.51 4.01 4.05 1n0cA16 ASN 7 H 0.14 0.59 0.43 -0.55 8.53 9.13 1n0cA16 ASN 7 HA 0.15 0.13 0.66 -0.75 4.76 4.95 1n0cA16 ASN 7 HB2 0.08 0.01 0.02 -0.04 2.88 2.95 1n0cA16 ASN 7 HB3 0.09 0.00 0.13 -0.04 2.79 2.97 1n0cA16 ASN 7 HD21 0.03 -0.01 0.07 -0.04 7.03 7.08 1n0cA16 ASN 7 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 1n0cA16 LYS 8 H 0.23 0.26 0.10 -0.55 8.42 8.46 1n0cA16 LYS 8 HA 0.09 0.15 0.84 -0.75 4.32 4.65 1n0cA16 LYS 8 HB2 0.05 0.02 -0.15 -0.04 1.87 1.74 1n0cA16 LYS 8 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 1n0cA16 LYS 8 HG2 -0.10 -0.09 0.14 -0.04 1.46 1.38 1n0cA16 LYS 8 HG3 -0.02 0.00 0.03 -0.04 1.46 1.43 1n0cA16 LYS 8 HD2 -0.04 -0.04 -0.05 -0.04 1.69 1.52 1n0cA16 LYS 8 HD3 -0.11 0.04 -0.26 -0.04 1.68 1.31 1n0cA16 LYS 8 HE2 -0.09 -0.01 0.03 -0.04 2.99 2.87 1n0cA16 LYS 8 HE3 -0.11 0.02 0.07 -0.04 2.99 2.93 1n0cA16 LEU 9 H -0.43 0.17 0.16 -0.55 8.37 7.72 1n0cA16 LEU 9 HA -0.87 0.15 0.62 -0.75 4.35 3.50 1n0cA16 LEU 9 HB2 -1.45 -0.01 0.02 -0.04 1.64 0.16 1n0cA16 LEU 9 HB3 -0.53 -0.00 0.11 -0.04 1.64 1.17 1n0cA16 LEU 9 HG -0.44 0.02 -0.33 -0.04 1.64 0.85 1n0cA16 LEU 9 HD13 -0.77 0.00 -0.18 -0.04 0.93 -0.06 1n0cA16 LEU 9 HD23 -0.30 -0.00 -0.09 -0.04 0.89 0.46 1n0cA16 VAL 10 H -0.48 0.82 0.42 -0.55 8.24 8.45 1n0cA16 VAL 10 HA -0.25 0.12 0.82 -0.75 4.13 4.07 1n0cA16 VAL 10 HB -0.76 -0.01 0.02 -0.04 2.12 1.33 1n0cA16 VAL 10 HG13 -0.15 0.01 -0.05 -0.04 0.97 0.75 1n0cA16 VAL 10 HG23 -0.15 0.01 -0.18 -0.04 0.95 0.59 1n0cA16 CYS 11 H -0.17 0.25 0.06 -0.55 8.50 8.10 1n0cA16 CYS 11 HA -0.11 0.19 0.70 -0.75 4.58 4.61 1n0cA16 CYS 11 HB2 -0.09 0.02 0.05 -0.04 2.97 2.91 1n0cA16 CYS 11 HB3 -0.06 0.06 0.06 -0.04 2.97 2.98