============================================================================= 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 0.045 4.995 -10.324 -99.200 -91.000 TRP6 3 1.020 -0.972 4.920 -8.152 -99.200 -91.000 HIS 9 0.900 1.355 -3.379 -6.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA3 CYS 2 H -0.05 0.17 0.13 -0.55 8.50 8.19 1n0dA3 CYS 2 HA -0.08 0.06 0.32 -0.75 4.58 4.13 1n0dA3 CYS 2 HB2 -0.15 -0.03 -0.08 -0.04 2.97 2.67 1n0dA3 CYS 2 HB3 -0.21 -0.03 -0.22 -0.04 2.97 2.46 1n0dA3 VAL 3 H -0.10 0.80 0.33 -0.55 8.24 8.72 1n0dA3 VAL 3 HA -0.05 0.14 0.90 -0.75 4.13 4.37 1n0dA3 VAL 3 HB 0.02 0.02 0.02 -0.04 2.12 2.14 1n0dA3 VAL 3 HG13 -0.00 0.02 -0.17 -0.04 0.97 0.78 1n0dA3 VAL 3 HG23 -0.00 0.03 -0.03 -0.04 0.95 0.91 1n0dA3 TRP 4 H 0.16 0.18 0.15 -0.55 7.97 7.92 1n0dA3 TRP 4 HA 0.07 0.17 0.64 -0.75 4.62 4.74 1n0dA3 TRP 4 HB2 0.02 0.00 0.18 -0.04 3.23 3.39 1n0dA3 TRP 4 HB3 0.02 0.01 -0.04 -0.04 3.23 3.18 1n0dA3 TRP 4 HD1 0.01 0.01 -0.00 -0.04 7.22 7.20 1n0dA3 TRP 4 HE1 0.01 0.01 -0.07 -0.04 10.20 10.11 1n0dA3 TRP 4 HE3 0.04 0.02 -0.41 -0.04 7.59 7.20 1n0dA3 TRP 4 HZ2 0.01 0.01 -0.09 -0.04 7.44 7.32 1n0dA3 TRP 4 HZ3 0.03 0.05 -0.54 -0.04 7.13 6.62 1n0dA3 TRP 4 HH2 0.01 0.02 -0.13 -0.04 7.19 7.05 1n0dA3 GLU 5 H 0.26 0.75 0.30 -0.55 8.60 9.36 1n0dA3 GLU 5 HA 0.06 0.15 0.79 -0.75 4.29 4.54 1n0dA3 GLU 5 HB2 -0.24 0.02 0.02 -0.04 2.09 1.85 1n0dA3 GLU 5 HB3 -0.17 -0.03 0.19 -0.04 1.99 1.94 1n0dA3 GLU 5 HG2 -0.08 -0.01 0.02 -0.04 2.34 2.23 1n0dA3 GLU 5 HG3 -0.12 0.02 0.01 -0.04 2.34 2.21 1n0dA3 GLY 6 H 0.17 0.37 -0.24 -0.55 8.43 8.18 1n0dA3 GLY 6 HA2 0.07 0.05 0.35 -0.51 4.01 3.97 1n0dA3 GLY 6 HA3 0.07 0.07 0.28 -0.51 4.01 3.92 1n0dA3 ASN 7 H 0.17 0.56 0.38 -0.55 8.53 9.10 1n0dA3 ASN 7 HA 0.12 0.16 0.72 -0.75 4.76 5.00 1n0dA3 ASN 7 HB2 0.10 0.01 0.05 -0.04 2.88 3.00 1n0dA3 ASN 7 HB3 0.09 -0.01 0.16 -0.04 2.79 2.99 1n0dA3 ASN 7 HD21 0.03 0.46 -0.63 -0.04 7.03 6.85 1n0dA3 ASN 7 HD22 0.01 -0.03 -0.12 -0.04 7.74 7.56 1n0dA3 LYS 8 H 0.36 0.21 -0.07 -0.55 8.42 8.37 1n0dA3 LYS 8 HA 0.27 0.15 0.61 -0.75 4.32 4.59 1n0dA3 LYS 8 HB2 0.16 0.05 -0.19 -0.04 1.87 1.85 1n0dA3 LYS 8 HB3 0.34 0.00 -0.01 -0.04 1.79 2.08 1n0dA3 LYS 8 HG2 -0.05 -0.00 -0.00 -0.04 1.46 1.36 1n0dA3 LYS 8 HG3 -0.22 0.07 0.04 -0.04 1.46 1.30 1n0dA3 LYS 8 HD2 -0.07 0.01 0.07 -0.04 1.69 1.66 1n0dA3 LYS 8 HD3 0.03 0.00 0.15 -0.04 1.68 1.82 1n0dA3 LYS 8 HE2 0.08 0.09 0.03 -0.04 2.99 3.15 1n0dA3 LYS 8 HE3 0.03 -0.02 0.01 -0.04 2.99 2.96 1n0dA3 LEU 9 H -0.25 0.22 0.13 -0.55 8.37 7.92 1n0dA3 LEU 9 HA -0.58 0.21 0.80 -0.75 4.35 4.03 1n0dA3 LEU 9 HB2 -1.75 0.00 -0.11 -0.04 1.64 -0.26 1n0dA3 LEU 9 HB3 -0.54 0.00 0.06 -0.04 1.64 1.13 1n0dA3 LEU 9 HG -0.45 0.03 -0.29 -0.04 1.64 0.88 1n0dA3 LEU 9 HD13 -1.12 0.00 -0.35 -0.04 0.93 -0.58 1n0dA3 LEU 9 HD23 -0.31 0.00 -0.13 -0.04 0.89 0.41 1n0dA3 HIS 10 H -0.10 0.70 0.32 -0.55 8.41 8.79 1n0dA3 HIS 10 HA -0.11 0.12 0.79 -0.75 4.63 4.69 1n0dA3 HIS 10 HB2 -0.08 0.05 0.13 -0.04 3.26 3.32 1n0dA3 HIS 10 HB3 -0.06 0.04 -0.01 -0.04 3.20 3.14 1n0dA3 HIS 10 HD2 -0.07 0.03 -0.44 -0.04 6.97 6.44 1n0dA3 HIS 10 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 1n0dA3 CYS 11 H -0.06 0.21 0.08 -0.55 8.50 8.18 1n0dA3 CYS 11 HA -0.05 0.19 0.68 -0.75 4.58 4.65 1n0dA3 CYS 11 HB2 -0.07 0.03 0.05 -0.04 2.97 2.94 1n0dA3 CYS 11 HB3 -0.06 0.06 0.04 -0.04 2.97 2.97