============================================================================= 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 4.116 -1.983 -11.518 -99.200 -91.000 TRP 3 1.040 0.555 5.313 -9.545 -99.200 -91.000 TRP6 3 1.020 -0.632 5.353 -7.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA10 CYS 2 H 0.03 0.21 0.16 -0.55 8.50 8.36 1n0cA10 CYS 2 HA 0.00 0.01 0.40 -0.75 4.58 4.23 1n0cA10 CYS 2 HB2 -0.04 -0.03 -0.02 -0.04 2.97 2.84 1n0cA10 CYS 2 HB3 -0.16 0.00 -0.10 -0.04 2.97 2.66 1n0cA10 HIS 3 H -0.25 0.82 0.35 -0.55 8.41 8.78 1n0cA10 HIS 3 HA 0.02 0.10 0.67 -0.75 4.63 4.66 1n0cA10 HIS 3 HB2 0.04 0.04 0.04 -0.04 3.26 3.35 1n0cA10 HIS 3 HB3 0.01 0.07 -0.07 -0.04 3.20 3.16 1n0cA10 HIS 3 HD2 0.02 0.06 -0.26 -0.04 6.97 6.74 1n0cA10 HIS 3 HE1 -0.03 -0.01 -0.12 -0.04 7.75 7.54 1n0cA10 TRP 4 H 0.31 0.18 0.15 -0.55 7.97 8.07 1n0cA10 TRP 4 HA -0.04 0.21 0.88 -0.75 4.62 4.91 1n0cA10 TRP 4 HB2 0.03 -0.01 0.14 -0.04 3.23 3.35 1n0cA10 TRP 4 HB3 0.01 0.04 -0.06 -0.04 3.23 3.18 1n0cA10 TRP 4 HD1 0.01 -0.00 -0.05 -0.04 7.22 7.15 1n0cA10 TRP 4 HE1 -0.00 0.01 -0.08 -0.04 10.20 10.09 1n0cA10 TRP 4 HE3 -0.02 0.02 -0.36 -0.04 7.59 7.20 1n0cA10 TRP 4 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.34 1n0cA10 TRP 4 HZ3 -0.01 0.04 -0.30 -0.04 7.13 6.82 1n0cA10 TRP 4 HH2 -0.01 0.02 -0.07 -0.04 7.19 7.08 1n0cA10 GLU 5 H 0.08 0.85 0.23 -0.55 8.60 9.22 1n0cA10 GLU 5 HA 0.16 0.13 0.81 -0.75 4.29 4.64 1n0cA10 GLU 5 HB2 -0.03 0.02 -0.18 -0.04 2.09 1.86 1n0cA10 GLU 5 HB3 -0.05 0.01 0.11 -0.04 1.99 2.02 1n0cA10 GLU 5 HG2 0.11 0.01 -0.01 -0.04 2.34 2.42 1n0cA10 GLU 5 HG3 0.13 0.01 -0.04 -0.04 2.34 2.40 1n0cA10 GLY 6 H 0.12 0.24 0.03 -0.55 8.43 8.28 1n0cA10 GLY 6 HA2 0.07 0.06 0.37 -0.51 4.01 4.00 1n0cA10 GLY 6 HA3 0.07 0.07 0.47 -0.51 4.01 4.10 1n0cA10 ASN 7 H 0.10 0.43 0.37 -0.55 8.53 8.89 1n0cA10 ASN 7 HA 0.16 0.12 0.56 -0.75 4.76 4.84 1n0cA10 ASN 7 HB2 0.07 0.00 0.16 -0.04 2.88 3.07 1n0cA10 ASN 7 HB3 0.06 0.05 -0.16 -0.04 2.79 2.69 1n0cA10 ASN 7 HD21 0.07 0.01 0.03 -0.04 7.03 7.10 1n0cA10 ASN 7 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.70 1n0cA10 LYS 8 H 0.18 0.31 0.02 -0.55 8.42 8.38 1n0cA10 LYS 8 HA 0.08 0.14 0.75 -0.75 4.32 4.54 1n0cA10 LYS 8 HB2 0.02 -0.01 -0.10 -0.04 1.87 1.75 1n0cA10 LYS 8 HB3 -0.04 0.01 0.03 -0.04 1.79 1.75 1n0cA10 LYS 8 HG2 -0.12 0.15 -0.07 -0.04 1.46 1.37 1n0cA10 LYS 8 HG3 -0.04 0.00 0.12 -0.04 1.46 1.51 1n0cA10 LYS 8 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.55 1n0cA10 LYS 8 HD3 -0.05 0.01 0.02 -0.04 1.68 1.62 1n0cA10 LYS 8 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1n0cA10 LYS 8 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1n0cA10 LEU 9 H -0.35 0.19 0.14 -0.55 8.37 7.80 1n0cA10 LEU 9 HA -1.13 0.16 0.86 -0.75 4.35 3.49 1n0cA10 LEU 9 HB2 -1.64 -0.01 0.06 -0.04 1.64 0.01 1n0cA10 LEU 9 HB3 -0.54 -0.00 0.15 -0.04 1.64 1.20 1n0cA10 LEU 9 HG -0.81 0.06 -0.10 -0.04 1.64 0.75 1n0cA10 LEU 9 HD13 -0.52 -0.00 -0.07 -0.04 0.93 0.30 1n0cA10 LEU 9 HD23 -0.29 -0.01 -0.22 -0.04 0.89 0.33 1n0cA10 VAL 10 H -0.59 0.80 0.35 -0.55 8.24 8.25 1n0cA10 VAL 10 HA -0.26 0.13 0.85 -0.75 4.13 4.10 1n0cA10 VAL 10 HB -0.83 -0.01 0.03 -0.04 2.12 1.27 1n0cA10 VAL 10 HG13 -0.12 0.01 -0.05 -0.04 0.97 0.77 1n0cA10 VAL 10 HG23 -0.19 0.01 -0.20 -0.04 0.95 0.52 1n0cA10 CYS 11 H -0.15 0.25 0.05 -0.55 8.50 8.11 1n0cA10 CYS 11 HA -0.05 0.19 0.70 -0.75 4.58 4.67 1n0cA10 CYS 11 HB2 -0.07 0.02 0.06 -0.04 2.97 2.93 1n0cA10 CYS 11 HB3 -0.04 0.06 0.07 -0.04 2.97 3.01