============================================================================= 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 4.226 -2.255 -11.395 -99.200 -91.000 TRP 3 1.040 0.335 4.740 -10.177 -99.200 -91.000 TRP6 3 1.020 -0.846 5.189 -8.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA19 CYS 2 H 0.01 0.19 0.09 -0.55 8.50 8.24 1n0cA19 CYS 2 HA -0.02 0.02 0.38 -0.75 4.58 4.20 1n0cA19 CYS 2 HB2 -0.10 -0.01 0.00 -0.04 2.97 2.82 1n0cA19 CYS 2 HB3 -0.20 -0.03 -0.24 -0.04 2.97 2.47 1n0cA19 HIS 3 H -0.15 0.77 0.34 -0.55 8.41 8.82 1n0cA19 HIS 3 HA 0.03 0.13 0.82 -0.75 4.63 4.86 1n0cA19 HIS 3 HB2 0.05 0.02 0.11 -0.04 3.26 3.40 1n0cA19 HIS 3 HB3 0.01 -0.01 0.00 -0.04 3.20 3.16 1n0cA19 HIS 3 HD2 0.04 0.19 -0.22 -0.04 6.97 6.94 1n0cA19 HIS 3 HE1 -0.02 -0.01 -0.08 -0.04 7.75 7.59 1n0cA19 TRP 4 H 0.35 0.15 0.19 -0.55 7.97 8.11 1n0cA19 TRP 4 HA -0.08 0.23 0.89 -0.75 4.62 4.91 1n0cA19 TRP 4 HB2 0.02 -0.02 0.08 -0.04 3.23 3.27 1n0cA19 TRP 4 HB3 -0.00 -0.01 -0.06 -0.04 3.23 3.12 1n0cA19 TRP 4 HD1 0.01 -0.01 -0.01 -0.04 7.22 7.18 1n0cA19 TRP 4 HE1 -0.00 0.02 -0.07 -0.04 10.20 10.10 1n0cA19 TRP 4 HE3 -0.02 0.03 -0.41 -0.04 7.59 7.15 1n0cA19 TRP 4 HZ2 -0.01 0.00 -0.08 -0.04 7.44 7.31 1n0cA19 TRP 4 HZ3 -0.02 0.08 -0.34 -0.04 7.13 6.82 1n0cA19 TRP 4 HH2 -0.01 0.01 -0.10 -0.04 7.19 7.05 1n0cA19 GLU 5 H 0.16 0.74 0.18 -0.55 8.60 9.13 1n0cA19 GLU 5 HA 0.15 0.16 0.75 -0.75 4.29 4.60 1n0cA19 GLU 5 HB2 0.03 -0.02 0.12 -0.04 2.09 2.18 1n0cA19 GLU 5 HB3 0.07 0.01 0.14 -0.04 1.99 2.16 1n0cA19 GLU 5 HG2 0.18 0.06 0.00 -0.04 2.34 2.53 1n0cA19 GLU 5 HG3 0.06 0.00 -0.34 -0.04 2.34 2.03 1n0cA19 GLY 6 H 0.15 0.21 -0.09 -0.55 8.43 8.16 1n0cA19 GLY 6 HA2 0.06 0.05 0.36 -0.51 4.01 3.97 1n0cA19 GLY 6 HA3 0.07 0.08 0.26 -0.51 4.01 3.91 1n0cA19 ASN 7 H 0.12 0.65 0.39 -0.55 8.53 9.16 1n0cA19 ASN 7 HA 0.13 0.14 0.72 -0.75 4.76 5.00 1n0cA19 ASN 7 HB2 0.06 0.01 0.07 -0.04 2.88 2.99 1n0cA19 ASN 7 HB3 0.07 -0.01 0.09 -0.04 2.79 2.90 1n0cA19 ASN 7 HD21 0.04 0.53 -0.15 -0.04 7.03 7.40 1n0cA19 ASN 7 HD22 0.02 -0.05 -0.04 -0.04 7.74 7.63 1n0cA19 LYS 8 H 0.18 0.15 0.03 -0.55 8.42 8.23 1n0cA19 LYS 8 HA 0.05 0.20 0.84 -0.75 4.32 4.65 1n0cA19 LYS 8 HB2 -0.02 -0.02 -0.02 -0.04 1.87 1.77 1n0cA19 LYS 8 HB3 -0.08 0.09 0.02 -0.04 1.79 1.78 1n0cA19 LYS 8 HG2 0.01 0.08 -0.09 -0.04 1.46 1.42 1n0cA19 LYS 8 HG3 0.04 -0.08 -0.25 -0.04 1.46 1.13 1n0cA19 LYS 8 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 1n0cA19 LYS 8 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1n0cA19 LYS 8 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 1n0cA19 LYS 8 HE3 0.02 -0.00 0.01 -0.04 2.99 2.97 1n0cA19 LEU 9 H -0.32 0.22 0.15 -0.55 8.37 7.88 1n0cA19 LEU 9 HA -0.88 0.18 0.76 -0.75 4.35 3.65 1n0cA19 LEU 9 HB2 -1.51 0.01 -0.04 -0.04 1.64 0.06 1n0cA19 LEU 9 HB3 -0.53 -0.01 0.09 -0.04 1.64 1.15 1n0cA19 LEU 9 HG -0.46 -0.02 -0.32 -0.04 1.64 0.80 1n0cA19 LEU 9 HD13 -0.92 0.03 -0.29 -0.04 0.93 -0.28 1n0cA19 LEU 9 HD23 -0.33 0.00 -0.10 -0.04 0.89 0.42 1n0cA19 VAL 10 H -0.57 0.85 0.28 -0.55 8.24 8.25 1n0cA19 VAL 10 HA -0.23 0.11 0.77 -0.75 4.13 4.03 1n0cA19 VAL 10 HB -0.82 0.01 0.04 -0.04 2.12 1.31 1n0cA19 VAL 10 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.81 1n0cA19 VAL 10 HG23 -0.17 0.00 -0.19 -0.04 0.95 0.56 1n0cA19 CYS 11 H -0.12 0.21 0.03 -0.55 8.50 8.06 1n0cA19 CYS 11 HA -0.04 0.17 0.67 -0.75 4.58 4.62 1n0cA19 CYS 11 HB2 -0.06 0.02 0.08 -0.04 2.97 2.97 1n0cA19 CYS 11 HB3 -0.04 0.05 0.07 -0.04 2.97 3.02