============================================================================= 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 3.469 -1.857 -11.601 -99.200 -91.000 TRP 3 1.040 0.379 5.227 -9.495 -99.200 -91.000 TRP6 3 1.020 -0.964 5.201 -7.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0cA15 CYS 2 H 0.02 0.21 0.15 -0.55 8.50 8.33 1n0cA15 CYS 2 HA 0.03 0.02 0.34 -0.75 4.58 4.22 1n0cA15 CYS 2 HB2 -0.04 -0.02 -0.04 -0.04 2.97 2.83 1n0cA15 CYS 2 HB3 -0.14 -0.00 -0.18 -0.04 2.97 2.61 1n0cA15 HIS 3 H -0.05 0.75 0.30 -0.55 8.41 8.87 1n0cA15 HIS 3 HA 0.03 0.15 0.69 -0.75 4.63 4.75 1n0cA15 HIS 3 HB2 0.06 -0.05 0.12 -0.04 3.26 3.34 1n0cA15 HIS 3 HB3 0.01 0.05 -0.08 -0.04 3.20 3.13 1n0cA15 HIS 3 HD2 0.04 0.06 -0.23 -0.04 6.97 6.80 1n0cA15 HIS 3 HE1 -0.03 0.01 -0.09 -0.04 7.75 7.60 1n0cA15 TRP 4 H 0.31 0.21 0.09 -0.55 7.97 8.03 1n0cA15 TRP 4 HA -0.10 0.25 0.86 -0.75 4.62 4.88 1n0cA15 TRP 4 HB2 0.02 -0.01 0.11 -0.04 3.23 3.31 1n0cA15 TRP 4 HB3 -0.01 0.03 -0.04 -0.04 3.23 3.17 1n0cA15 TRP 4 HD1 0.01 -0.00 -0.12 -0.04 7.22 7.06 1n0cA15 TRP 4 HE1 -0.00 0.01 -0.10 -0.04 10.20 10.07 1n0cA15 TRP 4 HE3 -0.03 -0.01 -0.41 -0.04 7.59 7.10 1n0cA15 TRP 4 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.33 1n0cA15 TRP 4 HZ3 -0.02 0.13 -0.36 -0.04 7.13 6.83 1n0cA15 TRP 4 HH2 -0.01 0.02 -0.07 -0.04 7.19 7.09 1n0cA15 GLU 5 H -0.10 0.79 0.21 -0.55 8.60 8.96 1n0cA15 GLU 5 HA 0.13 0.14 0.81 -0.75 4.29 4.61 1n0cA15 GLU 5 HB2 -0.38 0.01 -0.01 -0.04 2.09 1.66 1n0cA15 GLU 5 HB3 -0.10 -0.01 0.18 -0.04 1.99 2.01 1n0cA15 GLU 5 HG2 0.07 -0.01 -0.05 -0.04 2.34 2.31 1n0cA15 GLU 5 HG3 0.21 0.02 0.02 -0.04 2.34 2.54 1n0cA15 GLY 6 H 0.12 0.28 0.04 -0.55 8.43 8.33 1n0cA15 GLY 6 HA2 0.07 0.06 0.37 -0.51 4.01 4.00 1n0cA15 GLY 6 HA3 0.07 0.07 0.40 -0.51 4.01 4.03 1n0cA15 ASN 7 H 0.10 0.58 0.39 -0.55 8.53 9.05 1n0cA15 ASN 7 HA 0.17 0.14 0.64 -0.75 4.76 4.95 1n0cA15 ASN 7 HB2 0.06 -0.02 -0.24 -0.04 2.88 2.64 1n0cA15 ASN 7 HB3 0.07 0.01 0.01 -0.04 2.79 2.84 1n0cA15 ASN 7 HD21 0.13 0.00 0.24 -0.04 7.03 7.36 1n0cA15 ASN 7 HD22 0.06 -0.01 0.06 -0.04 7.74 7.81 1n0cA15 LYS 8 H 0.15 0.27 0.03 -0.55 8.42 8.32 1n0cA15 LYS 8 HA -0.01 0.16 0.84 -0.75 4.32 4.56 1n0cA15 LYS 8 HB2 -0.01 0.01 -0.15 -0.04 1.87 1.68 1n0cA15 LYS 8 HB3 -0.08 0.01 0.04 -0.04 1.79 1.72 1n0cA15 LYS 8 HG2 -0.08 -0.01 -0.05 -0.04 1.46 1.27 1n0cA15 LYS 8 HG3 -0.19 0.12 -0.17 -0.04 1.46 1.19 1n0cA15 LYS 8 HD2 -0.07 -0.02 0.13 -0.04 1.69 1.69 1n0cA15 LYS 8 HD3 -0.03 0.00 0.01 -0.04 1.68 1.63 1n0cA15 LYS 8 HE2 -0.06 -0.02 0.02 -0.04 2.99 2.88 1n0cA15 LYS 8 HE3 -0.11 0.08 0.06 -0.04 2.99 2.98 1n0cA15 LEU 9 H -0.56 0.18 0.14 -0.55 8.37 7.59 1n0cA15 LEU 9 HA -1.21 0.24 0.87 -0.75 4.35 3.50 1n0cA15 LEU 9 HB2 -1.63 -0.01 0.07 -0.04 1.64 0.03 1n0cA15 LEU 9 HB3 -0.57 -0.01 0.16 -0.04 1.64 1.19 1n0cA15 LEU 9 HG -0.86 0.06 -0.08 -0.04 1.64 0.72 1n0cA15 LEU 9 HD13 -0.22 -0.00 -0.05 -0.04 0.93 0.62 1n0cA15 LEU 9 HD23 -0.28 -0.01 -0.26 -0.04 0.89 0.31 1n0cA15 VAL 10 H -0.57 0.79 0.33 -0.55 8.24 8.24 1n0cA15 VAL 10 HA -0.22 0.10 0.82 -0.75 4.13 4.08 1n0cA15 VAL 10 HB -0.74 -0.04 0.04 -0.04 2.12 1.33 1n0cA15 VAL 10 HG13 -0.05 0.03 -0.08 -0.04 0.97 0.82 1n0cA15 VAL 10 HG23 -0.22 0.03 -0.23 -0.04 0.95 0.49 1n0cA15 CYS 11 H -0.10 0.17 0.07 -0.55 8.50 8.10 1n0cA15 CYS 11 HA 0.00 0.18 0.67 -0.75 4.58 4.67 1n0cA15 CYS 11 HB2 -0.05 0.02 0.09 -0.04 2.97 2.99 1n0cA15 CYS 11 HB3 -0.03 0.06 0.07 -0.04 2.97 3.02