============================================================================= 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 0.226 4.768 -10.095 -99.200 -91.000 TRP6 3 1.020 -0.780 5.006 -7.925 -99.200 -91.000 HIS 9 0.900 1.410 -3.677 -6.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA2 CYS 2 H -0.03 0.20 0.15 -0.55 8.50 8.27 1n0dA2 CYS 2 HA -0.06 0.03 0.38 -0.75 4.58 4.17 1n0dA2 CYS 2 HB2 -0.16 -0.02 -0.17 -0.04 2.97 2.57 1n0dA2 CYS 2 HB3 -0.19 -0.01 -0.29 -0.04 2.97 2.44 1n0dA2 VAL 3 H -0.08 0.68 0.30 -0.55 8.24 8.60 1n0dA2 VAL 3 HA -0.00 0.17 0.82 -0.75 4.13 4.37 1n0dA2 VAL 3 HB 0.04 -0.00 0.06 -0.04 2.12 2.18 1n0dA2 VAL 3 HG13 0.02 0.01 -0.08 -0.04 0.97 0.89 1n0dA2 VAL 3 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.87 1n0dA2 TRP 4 H 0.22 0.21 0.16 -0.55 7.97 8.01 1n0dA2 TRP 4 HA 0.08 0.23 0.71 -0.75 4.62 4.88 1n0dA2 TRP 4 HB2 0.02 0.01 0.15 -0.04 3.23 3.37 1n0dA2 TRP 4 HB3 0.03 -0.02 -0.11 -0.04 3.23 3.09 1n0dA2 TRP 4 HD1 0.02 0.01 -0.04 -0.04 7.22 7.17 1n0dA2 TRP 4 HE1 0.01 0.02 -0.09 -0.04 10.20 10.10 1n0dA2 TRP 4 HE3 0.04 -0.04 -0.50 -0.04 7.59 7.05 1n0dA2 TRP 4 HZ2 0.01 0.01 -0.09 -0.04 7.44 7.33 1n0dA2 TRP 4 HZ3 0.01 0.05 -0.33 -0.04 7.13 6.82 1n0dA2 TRP 4 HH2 0.00 0.02 -0.10 -0.04 7.19 7.07 1n0dA2 GLU 5 H 0.26 0.66 0.19 -0.55 8.60 9.17 1n0dA2 GLU 5 HA 0.08 0.18 0.80 -0.75 4.29 4.60 1n0dA2 GLU 5 HB2 -0.03 0.05 0.16 -0.04 2.09 2.23 1n0dA2 GLU 5 HB3 -0.02 0.00 0.21 -0.04 1.99 2.14 1n0dA2 GLU 5 HG2 -0.32 0.01 0.00 -0.04 2.34 1.99 1n0dA2 GLU 5 HG3 -0.08 0.03 0.01 -0.04 2.34 2.26 1n0dA2 GLY 6 H 0.20 0.35 -0.54 -0.55 8.43 7.90 1n0dA2 GLY 6 HA2 0.07 0.05 0.32 -0.51 4.01 3.94 1n0dA2 GLY 6 HA3 0.08 0.09 0.31 -0.51 4.01 3.97 1n0dA2 ASN 7 H 0.18 0.66 0.14 -0.55 8.53 8.96 1n0dA2 ASN 7 HA 0.16 0.18 0.78 -0.75 4.76 5.13 1n0dA2 ASN 7 HB2 0.08 -0.02 -0.07 -0.04 2.88 2.82 1n0dA2 ASN 7 HB3 0.10 0.02 0.04 -0.04 2.79 2.91 1n0dA2 ASN 7 HD21 0.12 0.00 0.26 -0.04 7.03 7.37 1n0dA2 ASN 7 HD22 0.06 -0.01 0.07 -0.04 7.74 7.81 1n0dA2 LYS 8 H 0.33 0.11 -0.11 -0.55 8.42 8.19 1n0dA2 LYS 8 HA 0.13 0.15 0.62 -0.75 4.32 4.46 1n0dA2 LYS 8 HB2 0.10 0.08 -0.18 -0.04 1.87 1.82 1n0dA2 LYS 8 HB3 0.26 -0.04 -0.04 -0.04 1.79 1.93 1n0dA2 LYS 8 HG2 -0.20 -0.01 -0.04 -0.04 1.46 1.17 1n0dA2 LYS 8 HG3 -0.40 0.15 -0.12 -0.04 1.46 1.04 1n0dA2 LYS 8 HD2 -0.05 -0.03 0.15 -0.04 1.69 1.72 1n0dA2 LYS 8 HD3 -0.03 0.01 0.05 -0.04 1.68 1.67 1n0dA2 LYS 8 HE2 -0.20 0.08 0.09 -0.04 2.99 2.92 1n0dA2 LYS 8 HE3 -0.09 -0.01 0.05 -0.04 2.99 2.90 1n0dA2 LEU 9 H -0.32 0.20 0.11 -0.55 8.37 7.81 1n0dA2 LEU 9 HA -0.69 0.20 0.76 -0.75 4.35 3.87 1n0dA2 LEU 9 HB2 -1.35 -0.00 -0.01 -0.04 1.64 0.24 1n0dA2 LEU 9 HB3 -0.49 0.00 0.07 -0.04 1.64 1.18 1n0dA2 LEU 9 HG -0.47 0.01 -0.27 -0.04 1.64 0.87 1n0dA2 LEU 9 HD13 -1.17 0.01 -0.21 -0.04 0.93 -0.48 1n0dA2 LEU 9 HD23 -0.28 0.00 -0.11 -0.04 0.89 0.46 1n0dA2 HIS 10 H -0.09 0.79 0.30 -0.55 8.41 8.85 1n0dA2 HIS 10 HA -0.12 0.13 0.85 -0.75 4.63 4.74 1n0dA2 HIS 10 HB2 -0.08 -0.01 0.14 -0.04 3.26 3.27 1n0dA2 HIS 10 HB3 -0.06 0.03 0.04 -0.04 3.20 3.16 1n0dA2 HIS 10 HD2 -0.07 0.07 -0.31 -0.04 6.97 6.62 1n0dA2 HIS 10 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 1n0dA2 CYS 11 H -0.08 0.24 0.02 -0.55 8.50 8.13 1n0dA2 CYS 11 HA -0.06 0.17 0.66 -0.75 4.58 4.60 1n0dA2 CYS 11 HB2 -0.08 0.03 0.06 -0.04 2.97 2.94 1n0dA2 CYS 11 HB3 -0.06 0.05 0.06 -0.04 2.97 2.98