============================================================================= 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 3.874 -2.092 -11.086 -99.200 -91.000 TRP 3 1.040 0.432 5.178 -9.822 -99.200 -91.000 TRP6 3 1.020 -0.765 5.454 -7.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA9 CYS 2 H 0.02 0.15 0.15 -0.55 8.50 8.27 1n0cA9 CYS 2 HA -0.03 -0.01 0.41 -0.75 4.58 4.19 1n0cA9 CYS 2 HB2 -0.06 -0.03 0.01 -0.04 2.97 2.85 1n0cA9 CYS 2 HB3 -0.18 0.00 -0.03 -0.04 2.97 2.72 1n0cA9 HIS 3 H -0.25 0.85 0.39 -0.55 8.41 8.86 1n0cA9 HIS 3 HA 0.04 0.10 0.64 -0.75 4.63 4.65 1n0cA9 HIS 3 HB2 0.05 0.02 0.07 -0.04 3.26 3.36 1n0cA9 HIS 3 HB3 0.01 0.07 -0.09 -0.04 3.20 3.15 1n0cA9 HIS 3 HD2 0.04 0.09 -0.46 -0.04 6.97 6.59 1n0cA9 HIS 3 HE1 -0.02 0.01 -0.14 -0.04 7.75 7.54 1n0cA9 TRP 4 H 0.36 0.22 0.17 -0.55 7.97 8.18 1n0cA9 TRP 4 HA -0.04 0.18 0.91 -0.75 4.62 4.91 1n0cA9 TRP 4 HB2 0.03 0.03 0.17 -0.04 3.23 3.42 1n0cA9 TRP 4 HB3 0.01 -0.03 0.02 -0.04 3.23 3.19 1n0cA9 TRP 4 HD1 0.01 0.01 -0.05 -0.04 7.22 7.15 1n0cA9 TRP 4 HE1 -0.00 0.03 -0.07 -0.04 10.20 10.12 1n0cA9 TRP 4 HE3 -0.01 -0.02 -0.32 -0.04 7.59 7.19 1n0cA9 TRP 4 HZ2 -0.01 0.02 -0.04 -0.04 7.44 7.37 1n0cA9 TRP 4 HZ3 -0.01 0.07 -0.13 -0.04 7.13 7.01 1n0cA9 TRP 4 HH2 -0.01 0.03 -0.03 -0.04 7.19 7.14 1n0cA9 GLU 5 H 0.12 0.68 0.30 -0.55 8.60 9.16 1n0cA9 GLU 5 HA 0.23 0.21 0.61 -0.75 4.29 4.58 1n0cA9 GLU 5 HB2 0.00 0.02 0.01 -0.04 2.09 2.08 1n0cA9 GLU 5 HB3 0.06 -0.07 0.10 -0.04 1.99 2.04 1n0cA9 GLU 5 HG2 0.10 0.02 0.14 -0.04 2.34 2.56 1n0cA9 GLU 5 HG3 0.22 0.02 0.03 -0.04 2.34 2.57 1n0cA9 GLY 6 H 0.23 0.12 -0.50 -0.55 8.43 7.73 1n0cA9 GLY 6 HA2 0.09 0.04 0.24 -0.51 4.01 3.87 1n0cA9 GLY 6 HA3 0.08 0.16 0.51 -0.51 4.01 4.24 1n0cA9 ASN 7 H 0.18 -0.06 -0.27 -0.55 8.53 7.82 1n0cA9 ASN 7 HA 0.09 0.16 0.69 -0.75 4.76 4.95 1n0cA9 ASN 7 HB2 0.06 0.01 -0.07 -0.04 2.88 2.84 1n0cA9 ASN 7 HB3 0.06 0.11 -0.12 -0.04 2.79 2.80 1n0cA9 ASN 7 HD21 0.05 0.02 -0.13 -0.04 7.03 6.93 1n0cA9 ASN 7 HD22 0.06 0.10 -0.04 -0.04 7.74 7.81 1n0cA9 LYS 8 H 0.12 0.08 0.11 -0.55 8.42 8.18 1n0cA9 LYS 8 HA 0.26 0.19 0.59 -0.75 4.32 4.61 1n0cA9 LYS 8 HB2 0.01 0.05 0.15 -0.04 1.87 2.04 1n0cA9 LYS 8 HB3 0.04 0.01 -0.19 -0.04 1.79 1.61 1n0cA9 LYS 8 HG2 -0.14 0.20 -0.05 -0.04 1.46 1.43 1n0cA9 LYS 8 HG3 -0.05 0.02 -0.02 -0.04 1.46 1.38 1n0cA9 LYS 8 HD2 -0.05 -0.16 -0.23 -0.04 1.69 1.22 1n0cA9 LYS 8 HD3 -0.08 0.06 -0.17 -0.04 1.68 1.45 1n0cA9 LYS 8 HE2 -0.01 0.04 -0.06 -0.04 2.99 2.92 1n0cA9 LYS 8 HE3 0.02 -0.06 -0.10 -0.04 2.99 2.81 1n0cA9 LEU 9 H -0.39 0.19 0.16 -0.55 8.37 7.79 1n0cA9 LEU 9 HA -0.99 0.15 0.80 -0.75 4.35 3.55 1n0cA9 LEU 9 HB2 -1.66 -0.02 0.09 -0.04 1.64 0.01 1n0cA9 LEU 9 HB3 -0.57 0.00 0.15 -0.04 1.64 1.18 1n0cA9 LEU 9 HG -0.81 0.08 -0.05 -0.04 1.64 0.82 1n0cA9 LEU 9 HD13 -0.63 -0.00 -0.05 -0.04 0.93 0.21 1n0cA9 LEU 9 HD23 -0.31 -0.01 -0.20 -0.04 0.89 0.33 1n0cA9 VAL 10 H -0.61 0.83 0.44 -0.55 8.24 8.35 1n0cA9 VAL 10 HA -0.27 0.15 0.82 -0.75 4.13 4.08 1n0cA9 VAL 10 HB -0.95 -0.01 0.02 -0.04 2.12 1.14 1n0cA9 VAL 10 HG13 -0.05 0.01 -0.06 -0.04 0.97 0.83 1n0cA9 VAL 10 HG23 -0.15 0.01 -0.17 -0.04 0.95 0.59 1n0cA9 CYS 11 H -0.14 0.29 0.06 -0.55 8.50 8.16 1n0cA9 CYS 11 HA -0.03 0.18 0.62 -0.75 4.58 4.60 1n0cA9 CYS 11 HB2 -0.07 0.02 0.07 -0.04 2.97 2.95 1n0cA9 CYS 11 HB3 -0.04 0.07 0.08 -0.04 2.97 3.04