============================================================================= 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 0.632 4.262 -9.945 -99.200 -91.000 TRP6 3 1.020 -0.508 4.486 -7.843 -99.200 -91.000 HIS 9 0.900 2.111 -4.176 -7.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0dA6 CYS 2 H 0.00 0.21 0.17 -0.55 8.50 8.33 1n0dA6 CYS 2 HA -0.06 0.01 0.41 -0.75 4.58 4.19 1n0dA6 CYS 2 HB2 -0.07 -0.02 -0.05 -0.04 2.97 2.78 1n0dA6 CYS 2 HB3 -0.20 0.03 -0.11 -0.04 2.97 2.65 1n0dA6 VAL 3 H -0.12 0.71 0.34 -0.55 8.24 8.63 1n0dA6 VAL 3 HA 0.05 0.16 0.77 -0.75 4.13 4.37 1n0dA6 VAL 3 HB 0.07 -0.05 0.15 -0.04 2.12 2.25 1n0dA6 VAL 3 HG13 0.04 0.01 -0.12 -0.04 0.97 0.86 1n0dA6 VAL 3 HG23 0.04 0.01 -0.06 -0.04 0.95 0.89 1n0dA6 TRP 4 H 0.19 0.20 0.17 -0.55 7.97 7.99 1n0dA6 TRP 4 HA -0.08 0.19 0.89 -0.75 4.62 4.86 1n0dA6 TRP 4 HB2 -0.02 -0.02 0.08 -0.04 3.23 3.23 1n0dA6 TRP 4 HB3 -0.03 0.04 -0.15 -0.04 3.23 3.04 1n0dA6 TRP 4 HD1 -0.01 -0.01 -0.14 -0.04 7.22 7.02 1n0dA6 TRP 4 HE1 -0.01 0.01 -0.14 -0.04 10.20 10.01 1n0dA6 TRP 4 HE3 -0.05 0.05 -0.50 -0.04 7.59 7.04 1n0dA6 TRP 4 HZ2 -0.02 -0.01 -0.12 -0.04 7.44 7.26 1n0dA6 TRP 4 HZ3 -0.04 0.10 -0.58 -0.04 7.13 6.56 1n0dA6 TRP 4 HH2 -0.02 0.01 -0.13 -0.04 7.19 7.00 1n0dA6 GLU 5 H -0.01 0.82 0.19 -0.55 8.60 9.06 1n0dA6 GLU 5 HA 0.08 0.13 0.79 -0.75 4.29 4.54 1n0dA6 GLU 5 HB2 -0.01 0.01 -0.04 -0.04 2.09 2.01 1n0dA6 GLU 5 HB3 -0.19 0.00 0.08 -0.04 1.99 1.84 1n0dA6 GLU 5 HG2 0.10 0.01 0.00 -0.04 2.34 2.41 1n0dA6 GLU 5 HG3 0.04 -0.04 0.02 -0.04 2.34 2.32 1n0dA6 GLY 6 H 0.13 0.27 -0.14 -0.55 8.43 8.15 1n0dA6 GLY 6 HA2 0.06 0.06 0.34 -0.51 4.01 3.96 1n0dA6 GLY 6 HA3 0.06 0.04 0.34 -0.51 4.01 3.94 1n0dA6 ASN 7 H 0.10 0.31 0.42 -0.55 8.53 8.82 1n0dA6 ASN 7 HA 0.12 0.16 0.73 -0.75 4.76 5.03 1n0dA6 ASN 7 HB2 0.06 -0.01 0.11 -0.04 2.88 3.00 1n0dA6 ASN 7 HB3 0.07 0.00 0.18 -0.04 2.79 2.99 1n0dA6 ASN 7 HD21 -0.02 0.35 -0.37 -0.04 7.03 6.95 1n0dA6 ASN 7 HD22 -0.03 -0.02 -0.09 -0.04 7.74 7.55 1n0dA6 LYS 8 H 0.21 0.37 -0.07 -0.55 8.42 8.38 1n0dA6 LYS 8 HA 0.03 0.14 0.78 -0.75 4.32 4.52 1n0dA6 LYS 8 HB2 -0.00 0.02 -0.03 -0.04 1.87 1.81 1n0dA6 LYS 8 HB3 -0.04 0.11 0.14 -0.04 1.79 1.95 1n0dA6 LYS 8 HG2 -0.08 -0.02 -0.00 -0.04 1.46 1.32 1n0dA6 LYS 8 HG3 -0.41 0.01 -0.19 -0.04 1.46 0.83 1n0dA6 LYS 8 HD2 -0.15 -0.16 0.19 -0.04 1.69 1.53 1n0dA6 LYS 8 HD3 -0.04 -0.00 0.07 -0.04 1.68 1.66 1n0dA6 LYS 8 HE2 0.02 -0.05 0.03 -0.04 2.99 2.94 1n0dA6 LYS 8 HE3 -0.12 0.20 0.07 -0.04 2.99 3.10 1n0dA6 LEU 9 H -0.40 0.21 0.17 -0.55 8.37 7.81 1n0dA6 LEU 9 HA -0.81 0.16 1.06 -0.75 4.35 4.00 1n0dA6 LEU 9 HB2 -2.20 0.11 -0.03 -0.04 1.64 -0.52 1n0dA6 LEU 9 HB3 -1.89 -0.04 -0.15 -0.04 1.64 -0.48 1n0dA6 LEU 9 HG -0.49 -0.01 -0.32 -0.04 1.64 0.77 1n0dA6 LEU 9 HD13 -0.50 0.00 -0.14 -0.04 0.93 0.25 1n0dA6 LEU 9 HD23 -0.31 -0.01 -0.12 -0.04 0.89 0.42 1n0dA6 HIS 10 H -0.40 0.73 0.28 -0.55 8.41 8.47 1n0dA6 HIS 10 HA -0.15 0.11 0.80 -0.75 4.63 4.64 1n0dA6 HIS 10 HB2 -0.12 -0.04 0.03 -0.04 3.26 3.10 1n0dA6 HIS 10 HB3 -0.08 0.06 -0.00 -0.04 3.20 3.13 1n0dA6 HIS 10 HD2 -0.04 -0.01 -0.16 -0.04 6.97 6.71 1n0dA6 HIS 10 HE1 -0.04 0.00 -0.06 -0.04 7.75 7.61 1n0dA6 CYS 11 H -0.02 0.19 0.05 -0.55 8.50 8.17 1n0dA6 CYS 11 HA -0.06 0.19 0.78 -0.75 4.58 4.74 1n0dA6 CYS 11 HB2 -0.05 0.02 0.07 -0.04 2.97 2.96 1n0dA6 CYS 11 HB3 -0.04 0.05 0.07 -0.04 2.97 3.01