============================================================================= 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 4.264 -1.985 -11.834 -99.200 -91.000 TRP 3 1.040 0.487 4.803 -9.725 -99.200 -91.000 TRP6 3 1.020 -0.649 5.072 -7.631 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA20 CYS 2 H 0.02 0.17 0.12 -0.55 8.50 8.27 1n0cA20 CYS 2 HA 0.01 0.05 0.39 -0.75 4.58 4.28 1n0cA20 CYS 2 HB2 -0.06 -0.02 -0.01 -0.04 2.97 2.83 1n0cA20 CYS 2 HB3 -0.18 -0.00 -0.17 -0.04 2.97 2.58 1n0cA20 HIS 3 H -0.09 0.74 0.32 -0.55 8.41 8.83 1n0cA20 HIS 3 HA 0.04 0.16 0.73 -0.75 4.63 4.81 1n0cA20 HIS 3 HB2 0.07 -0.04 0.16 -0.04 3.26 3.40 1n0cA20 HIS 3 HB3 0.02 0.03 -0.03 -0.04 3.20 3.18 1n0cA20 HIS 3 HD2 0.04 0.06 -0.14 -0.04 6.97 6.90 1n0cA20 HIS 3 HE1 -0.02 -0.02 -0.08 -0.04 7.75 7.58 1n0cA20 TRP 4 H 0.33 0.21 0.15 -0.55 7.97 8.12 1n0cA20 TRP 4 HA -0.08 0.17 0.83 -0.75 4.62 4.78 1n0cA20 TRP 4 HB2 0.02 -0.02 0.08 -0.04 3.23 3.27 1n0cA20 TRP 4 HB3 -0.00 0.09 -0.16 -0.04 3.23 3.11 1n0cA20 TRP 4 HD1 0.02 -0.01 -0.13 -0.04 7.22 7.06 1n0cA20 TRP 4 HE1 0.00 0.01 -0.11 -0.04 10.20 10.07 1n0cA20 TRP 4 HE3 -0.02 0.02 -0.50 -0.04 7.59 7.04 1n0cA20 TRP 4 HZ2 -0.01 0.00 -0.07 -0.04 7.44 7.33 1n0cA20 TRP 4 HZ3 -0.02 0.13 -0.27 -0.04 7.13 6.93 1n0cA20 TRP 4 HH2 -0.01 0.01 -0.05 -0.04 7.19 7.10 1n0cA20 GLU 5 H 0.07 0.88 0.15 -0.55 8.60 9.16 1n0cA20 GLU 5 HA 0.11 0.11 0.84 -0.75 4.29 4.60 1n0cA20 GLU 5 HB2 -0.03 0.09 0.15 -0.04 2.09 2.26 1n0cA20 GLU 5 HB3 0.03 -0.01 0.08 -0.04 1.99 2.05 1n0cA20 GLU 5 HG2 -0.20 -0.05 -0.28 -0.04 2.34 1.76 1n0cA20 GLU 5 HG3 -0.04 0.01 -0.06 -0.04 2.34 2.20 1n0cA20 GLY 6 H 0.12 0.28 -0.07 -0.55 8.43 8.21 1n0cA20 GLY 6 HA2 0.06 0.06 0.34 -0.51 4.01 3.96 1n0cA20 GLY 6 HA3 0.07 0.04 0.46 -0.51 4.01 4.07 1n0cA20 ASN 7 H 0.10 0.28 0.35 -0.55 8.53 8.70 1n0cA20 ASN 7 HA 0.11 0.15 0.58 -0.75 4.76 4.84 1n0cA20 ASN 7 HB2 0.05 -0.04 0.04 -0.04 2.88 2.89 1n0cA20 ASN 7 HB3 0.07 0.03 0.06 -0.04 2.79 2.91 1n0cA20 ASN 7 HD21 0.12 0.01 0.24 -0.04 7.03 7.36 1n0cA20 ASN 7 HD22 0.05 -0.01 0.07 -0.04 7.74 7.81 1n0cA20 LYS 8 H 0.21 0.38 -0.23 -0.55 8.42 8.23 1n0cA20 LYS 8 HA 0.10 0.13 0.88 -0.75 4.32 4.67 1n0cA20 LYS 8 HB2 0.05 0.02 -0.20 -0.04 1.87 1.70 1n0cA20 LYS 8 HB3 0.03 0.07 0.10 -0.04 1.79 1.95 1n0cA20 LYS 8 HG2 -0.05 0.01 0.04 -0.04 1.46 1.42 1n0cA20 LYS 8 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.37 1n0cA20 LYS 8 HD2 -0.05 -0.06 -0.09 -0.04 1.69 1.45 1n0cA20 LYS 8 HD3 -0.13 0.08 -0.55 -0.04 1.68 1.04 1n0cA20 LYS 8 HE2 -0.04 -0.04 -0.02 -0.04 2.99 2.85 1n0cA20 LYS 8 HE3 -0.07 -0.06 -0.06 -0.04 2.99 2.76 1n0cA20 LEU 9 H -0.36 0.15 0.14 -0.55 8.37 7.76 1n0cA20 LEU 9 HA -0.96 0.16 0.69 -0.75 4.35 3.48 1n0cA20 LEU 9 HB2 -1.63 0.01 0.06 -0.04 1.64 0.03 1n0cA20 LEU 9 HB3 -0.54 -0.02 0.13 -0.04 1.64 1.18 1n0cA20 LEU 9 HG -0.48 -0.02 -0.29 -0.04 1.64 0.81 1n0cA20 LEU 9 HD13 -0.92 0.04 -0.13 -0.04 0.93 -0.12 1n0cA20 LEU 9 HD23 -0.30 -0.00 -0.07 -0.04 0.89 0.48 1n0cA20 VAL 10 H -0.54 0.79 0.32 -0.55 8.24 8.26 1n0cA20 VAL 10 HA -0.23 0.12 0.81 -0.75 4.13 4.08 1n0cA20 VAL 10 HB -0.88 -0.05 0.01 -0.04 2.12 1.15 1n0cA20 VAL 10 HG13 -0.10 -0.00 -0.12 -0.04 0.97 0.71 1n0cA20 VAL 10 HG23 -0.20 0.04 -0.23 -0.04 0.95 0.52 1n0cA20 CYS 11 H -0.13 0.25 0.04 -0.55 8.50 8.11 1n0cA20 CYS 11 HA -0.03 0.18 0.66 -0.75 4.58 4.64 1n0cA20 CYS 11 HB2 -0.07 0.02 0.08 -0.04 2.97 2.96 1n0cA20 CYS 11 HB3 -0.04 0.05 0.07 -0.04 2.97 3.01