============================================================================= 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 4.704 -2.136 -11.579 -99.200 -91.000 TRP 3 1.040 1.048 5.099 -9.542 -99.200 -91.000 TRP6 3 1.020 -0.147 5.297 -7.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA1 CYS 2 H 0.03 0.18 0.14 -0.55 8.50 8.31 1n0cA1 CYS 2 HA 0.06 0.04 0.42 -0.75 4.58 4.35 1n0cA1 CYS 2 HB2 -0.02 -0.03 -0.01 -0.04 2.97 2.87 1n0cA1 CYS 2 HB3 -0.16 0.01 -0.11 -0.04 2.97 2.67 1n0cA1 HIS 3 H -0.06 0.80 0.36 -0.55 8.41 8.97 1n0cA1 HIS 3 HA 0.04 0.13 0.75 -0.75 4.63 4.80 1n0cA1 HIS 3 HB2 0.04 0.00 0.04 -0.04 3.26 3.31 1n0cA1 HIS 3 HB3 0.01 0.06 -0.05 -0.04 3.20 3.18 1n0cA1 HIS 3 HD2 0.01 0.02 -0.11 -0.04 6.97 6.84 1n0cA1 HIS 3 HE1 -0.04 -0.02 -0.13 -0.04 7.75 7.52 1n0cA1 TRP 4 H 0.30 0.20 0.13 -0.55 7.97 8.05 1n0cA1 TRP 4 HA -0.05 0.25 0.85 -0.75 4.62 4.92 1n0cA1 TRP 4 HB2 0.02 -0.01 0.13 -0.04 3.23 3.32 1n0cA1 TRP 4 HB3 -0.00 0.03 -0.06 -0.04 3.23 3.16 1n0cA1 TRP 4 HD1 0.02 0.01 -0.10 -0.04 7.22 7.11 1n0cA1 TRP 4 HE1 0.01 0.01 -0.11 -0.04 10.20 10.07 1n0cA1 TRP 4 HE3 -0.02 0.04 -0.39 -0.04 7.59 7.19 1n0cA1 TRP 4 HZ2 -0.00 0.01 -0.07 -0.04 7.44 7.33 1n0cA1 TRP 4 HZ3 -0.01 0.09 -0.22 -0.04 7.13 6.95 1n0cA1 TRP 4 HH2 -0.01 0.01 -0.06 -0.04 7.19 7.09 1n0cA1 GLU 5 H 0.02 0.78 0.28 -0.55 8.60 9.13 1n0cA1 GLU 5 HA 0.08 0.13 0.86 -0.75 4.29 4.61 1n0cA1 GLU 5 HB2 -0.10 0.01 0.12 -0.04 2.09 2.08 1n0cA1 GLU 5 HB3 -0.00 0.01 0.02 -0.04 1.99 1.98 1n0cA1 GLU 5 HG2 -0.21 -0.04 -0.39 -0.04 2.34 1.65 1n0cA1 GLU 5 HG3 -0.14 0.01 -0.08 -0.04 2.34 2.08 1n0cA1 GLY 6 H 0.09 0.25 0.07 -0.55 8.43 8.28 1n0cA1 GLY 6 HA2 0.05 0.06 0.39 -0.51 4.01 4.00 1n0cA1 GLY 6 HA3 0.05 0.06 0.38 -0.51 4.01 3.98 1n0cA1 ASN 7 H 0.08 0.48 0.50 -0.55 8.53 9.03 1n0cA1 ASN 7 HA 0.12 0.15 0.70 -0.75 4.76 4.97 1n0cA1 ASN 7 HB2 0.06 0.01 0.13 -0.04 2.88 3.03 1n0cA1 ASN 7 HB3 0.05 0.01 -0.16 -0.04 2.79 2.65 1n0cA1 ASN 7 HD21 0.05 -0.00 -0.09 -0.04 7.03 6.95 1n0cA1 ASN 7 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.64 1n0cA1 LYS 8 H 0.12 0.35 0.12 -0.55 8.42 8.45 1n0cA1 LYS 8 HA 0.11 0.18 0.78 -0.75 4.32 4.63 1n0cA1 LYS 8 HB2 -0.09 0.00 0.11 -0.04 1.87 1.86 1n0cA1 LYS 8 HB3 0.01 0.06 -0.16 -0.04 1.79 1.65 1n0cA1 LYS 8 HG2 -0.03 0.01 -0.03 -0.04 1.46 1.36 1n0cA1 LYS 8 HG3 -0.03 0.08 0.09 -0.04 1.46 1.56 1n0cA1 LYS 8 HD2 -0.11 -0.03 -0.12 -0.04 1.69 1.39 1n0cA1 LYS 8 HD3 -0.19 -0.05 -0.63 -0.04 1.68 0.77 1n0cA1 LYS 8 HE2 -0.11 0.00 -0.02 -0.04 2.99 2.82 1n0cA1 LYS 8 HE3 -0.07 -0.03 -0.04 -0.04 2.99 2.81 1n0cA1 LEU 9 H -0.42 0.18 0.15 -0.55 8.37 7.74 1n0cA1 LEU 9 HA -1.11 0.19 0.81 -0.75 4.35 3.49 1n0cA1 LEU 9 HB2 -1.60 0.00 0.04 -0.04 1.64 0.04 1n0cA1 LEU 9 HB3 -0.54 -0.01 0.17 -0.04 1.64 1.22 1n0cA1 LEU 9 HG -0.44 -0.01 -0.33 -0.04 1.64 0.82 1n0cA1 LEU 9 HD13 -0.79 0.02 -0.14 -0.04 0.93 -0.02 1n0cA1 LEU 9 HD23 -0.22 -0.00 -0.06 -0.04 0.89 0.57 1n0cA1 VAL 10 H -0.54 0.82 0.39 -0.55 8.24 8.35 1n0cA1 VAL 10 HA -0.24 0.13 0.82 -0.75 4.13 4.08 1n0cA1 VAL 10 HB -1.03 -0.01 0.08 -0.04 2.12 1.12 1n0cA1 VAL 10 HG13 -0.12 0.00 -0.08 -0.04 0.97 0.74 1n0cA1 VAL 10 HG23 -0.26 0.01 -0.08 -0.04 0.95 0.58 1n0cA1 CYS 11 H -0.11 0.27 0.05 -0.55 8.50 8.15 1n0cA1 CYS 11 HA 0.00 0.19 0.67 -0.75 4.58 4.69 1n0cA1 CYS 11 HB2 -0.07 0.02 0.04 -0.04 2.97 2.93 1n0cA1 CYS 11 HB3 -0.03 0.05 0.05 -0.04 2.97 3.00