============================================================================= 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 3.930 -1.573 -12.160 -99.200 -91.000 TRP 3 1.040 0.434 5.431 -9.527 -99.200 -91.000 TRP6 3 1.020 -0.690 5.357 -7.408 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA5 CYS 2 H 0.02 0.16 0.13 -0.55 8.50 8.25 1n0cA5 CYS 2 HA -0.04 0.13 0.33 -0.75 4.58 4.25 1n0cA5 CYS 2 HB2 -0.05 -0.02 -0.03 -0.04 2.97 2.82 1n0cA5 CYS 2 HB3 -0.16 -0.03 -0.20 -0.04 2.97 2.54 1n0cA5 HIS 3 H -0.26 0.53 0.18 -0.55 8.41 8.31 1n0cA5 HIS 3 HA -0.03 0.14 0.65 -0.75 4.63 4.64 1n0cA5 HIS 3 HB2 0.03 -0.00 0.10 -0.04 3.26 3.35 1n0cA5 HIS 3 HB3 -0.01 0.07 -0.13 -0.04 3.20 3.09 1n0cA5 HIS 3 HD2 0.03 0.15 -0.29 -0.04 6.97 6.81 1n0cA5 HIS 3 HE1 -0.03 -0.02 -0.04 -0.04 7.75 7.62 1n0cA5 TRP 4 H 0.29 0.19 0.14 -0.55 7.97 8.04 1n0cA5 TRP 4 HA -0.05 0.16 0.93 -0.75 4.62 4.91 1n0cA5 TRP 4 HB2 0.03 -0.01 0.11 -0.04 3.23 3.32 1n0cA5 TRP 4 HB3 0.01 0.05 -0.10 -0.04 3.23 3.15 1n0cA5 TRP 4 HD1 0.02 -0.00 -0.05 -0.04 7.22 7.14 1n0cA5 TRP 4 HE1 0.00 0.02 -0.09 -0.04 10.20 10.09 1n0cA5 TRP 4 HE3 -0.01 0.05 -0.40 -0.04 7.59 7.18 1n0cA5 TRP 4 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.35 1n0cA5 TRP 4 HZ3 -0.01 0.11 -0.24 -0.04 7.13 6.94 1n0cA5 TRP 4 HH2 -0.01 0.02 -0.05 -0.04 7.19 7.12 1n0cA5 GLU 5 H 0.02 0.82 0.27 -0.55 8.60 9.16 1n0cA5 GLU 5 HA 0.14 0.11 0.83 -0.75 4.29 4.62 1n0cA5 GLU 5 HB2 -0.21 -0.01 -0.13 -0.04 2.09 1.69 1n0cA5 GLU 5 HB3 -0.06 -0.02 0.10 -0.04 1.99 1.97 1n0cA5 GLU 5 HG2 0.20 0.04 0.01 -0.04 2.34 2.55 1n0cA5 GLU 5 HG3 0.11 0.00 -0.03 -0.04 2.34 2.38 1n0cA5 GLY 6 H 0.11 0.21 0.06 -0.55 8.43 8.26 1n0cA5 GLY 6 HA2 0.07 0.06 0.38 -0.51 4.01 4.00 1n0cA5 GLY 6 HA3 0.06 0.04 0.43 -0.51 4.01 4.02 1n0cA5 ASN 7 H 0.08 0.26 0.41 -0.55 8.53 8.74 1n0cA5 ASN 7 HA 0.14 0.16 0.72 -0.75 4.76 5.02 1n0cA5 ASN 7 HB2 0.06 -0.05 -0.05 -0.04 2.88 2.79 1n0cA5 ASN 7 HB3 0.07 0.01 0.07 -0.04 2.79 2.90 1n0cA5 ASN 7 HD21 0.08 -0.01 0.13 -0.04 7.03 7.18 1n0cA5 ASN 7 HD22 0.04 -0.00 0.04 -0.04 7.74 7.78 1n0cA5 LYS 8 H 0.13 0.51 0.14 -0.55 8.42 8.64 1n0cA5 LYS 8 HA 0.08 0.14 0.75 -0.75 4.32 4.53 1n0cA5 LYS 8 HB2 0.00 -0.03 -0.16 -0.04 1.87 1.64 1n0cA5 LYS 8 HB3 -0.08 0.02 -0.05 -0.04 1.79 1.64 1n0cA5 LYS 8 HG2 -0.17 0.01 0.12 -0.04 1.46 1.38 1n0cA5 LYS 8 HG3 -0.03 0.03 0.10 -0.04 1.46 1.52 1n0cA5 LYS 8 HD2 -0.06 -0.00 0.03 -0.04 1.69 1.61 1n0cA5 LYS 8 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 1n0cA5 LYS 8 HE2 -0.09 -0.05 -0.10 -0.04 2.99 2.71 1n0cA5 LYS 8 HE3 -0.13 0.19 -0.02 -0.04 2.99 2.98 1n0cA5 LEU 9 H -0.58 0.17 0.14 -0.55 8.37 7.55 1n0cA5 LEU 9 HA -1.12 0.18 0.83 -0.75 4.35 3.49 1n0cA5 LEU 9 HB2 -1.64 0.00 0.06 -0.04 1.64 0.03 1n0cA5 LEU 9 HB3 -0.57 -0.01 0.17 -0.04 1.64 1.19 1n0cA5 LEU 9 HG -0.51 0.01 -0.30 -0.04 1.64 0.81 1n0cA5 LEU 9 HD13 -0.75 0.00 -0.17 -0.04 0.93 -0.03 1n0cA5 LEU 9 HD23 -0.23 -0.00 -0.07 -0.04 0.89 0.54 1n0cA5 VAL 10 H -0.57 0.77 0.32 -0.55 8.24 8.21 1n0cA5 VAL 10 HA -0.26 0.12 0.79 -0.75 4.13 4.03 1n0cA5 VAL 10 HB -0.84 -0.00 0.11 -0.04 2.12 1.35 1n0cA5 VAL 10 HG13 -0.14 -0.00 -0.07 -0.04 0.97 0.71 1n0cA5 VAL 10 HG23 -0.18 0.03 -0.12 -0.04 0.95 0.63 1n0cA5 CYS 11 H -0.18 0.29 0.04 -0.55 8.50 8.11 1n0cA5 CYS 11 HA -0.08 0.20 0.68 -0.75 4.58 4.63 1n0cA5 CYS 11 HB2 -0.10 0.03 0.08 -0.04 2.97 2.94 1n0cA5 CYS 11 HB3 -0.06 0.04 0.07 -0.04 2.97 2.97