============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 11 0.840 -16.066 22.417 38.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n64P1 PRO 25 HA 0.00 -0.05 0.17 -0.51 4.44 4.05 1n64P1 PRO 25 HB2 0.00 -0.01 -0.16 -0.04 2.28 2.07 1n64P1 PRO 25 HB3 0.00 -0.01 0.02 -0.04 2.02 1.98 1n64P1 PRO 25 HG2 0.00 0.01 -0.01 -0.04 2.03 1.99 1n64P1 PRO 25 HG3 0.00 0.00 0.02 -0.04 2.03 2.01 1n64P1 PRO 25 HD2 0.00 -0.00 0.02 -0.04 3.68 3.67 1n64P1 PRO 25 HD3 0.00 0.01 0.02 -0.04 3.65 3.64 1n64P1 GLY 26 H -0.00 0.16 0.04 -0.55 8.43 8.08 1n64P1 GLY 26 HA2 -0.00 0.07 0.70 -0.51 4.01 4.27 1n64P1 GLY 26 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 1n64P1 GLY 27 H -0.00 -0.12 0.16 -0.55 8.43 7.92 1n64P1 GLY 27 HA2 -0.00 0.14 0.63 -0.51 4.01 4.27 1n64P1 GLY 27 HA3 -0.00 0.05 0.22 -0.51 4.01 3.77 1n64P1 GLY 28 H -0.01 -0.09 0.03 -0.55 8.43 7.82 1n64P1 GLY 28 HA2 -0.02 0.02 0.37 -0.51 4.01 3.87 1n64P1 GLY 28 HA3 -0.02 0.16 0.47 -0.51 4.01 4.11 1n64P1 GLN 29 H -0.01 0.12 0.12 -0.55 8.47 8.16 1n64P1 GLN 29 HA -0.00 0.09 0.57 -0.75 4.36 4.26 1n64P1 GLN 29 HB2 -0.01 -0.02 0.18 -0.04 2.15 2.26 1n64P1 GLN 29 HB3 -0.00 0.03 -0.01 -0.04 2.02 2.00 1n64P1 GLN 29 HG2 -0.00 0.08 0.04 -0.04 2.40 2.48 1n64P1 GLN 29 HG3 -0.01 -0.09 0.07 -0.04 2.39 2.32 1n64P1 GLN 29 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 1n64P1 GLN 29 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.61 1n64P1 ILE 30 H 0.01 0.18 0.21 -0.55 8.25 8.10 1n64P1 ILE 30 HA -0.02 0.17 0.98 -0.75 4.18 4.55 1n64P1 ILE 30 HB 0.00 0.07 -0.10 -0.04 1.89 1.83 1n64P1 ILE 30 HG12 0.12 0.05 -0.23 -0.04 1.49 1.39 1n64P1 ILE 30 HG13 0.12 -0.12 -0.54 -0.04 1.21 0.63 1n64P1 ILE 30 HG23 0.03 0.01 0.08 -0.04 0.93 1.01 1n64P1 ILE 30 HD13 0.10 -0.03 -0.11 -0.04 0.88 0.80 1n64P1 VAL 31 H 0.02 0.25 0.09 -0.55 8.24 8.06 1n64P1 VAL 31 HA 0.06 0.12 0.87 -0.75 4.13 4.43 1n64P1 VAL 31 HB 0.04 0.02 0.18 -0.04 2.12 2.32 1n64P1 VAL 31 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.90 1n64P1 VAL 31 HG23 0.02 0.01 -0.14 -0.04 0.95 0.80 1n64P1 GLY 32 H 0.09 0.17 -0.07 -0.55 8.43 8.07 1n64P1 GLY 32 HA2 0.04 -0.01 0.39 -0.51 4.01 3.92 1n64P1 GLY 32 HA3 0.16 0.23 0.83 -0.51 4.01 4.72 1n64P1 GLY 33 H -0.01 0.19 0.14 -0.55 8.43 8.21 1n64P1 GLY 33 HA2 0.02 0.11 0.35 -0.51 4.01 3.98 1n64P1 GLY 33 HA3 -0.01 0.08 0.34 -0.51 4.01 3.90 1n64P1 VAL 34 H -0.18 0.00 -0.45 -0.55 8.24 7.06 1n64P1 VAL 34 HA -0.12 0.12 0.42 -0.75 4.13 3.80 1n64P1 VAL 34 HB -0.23 -0.06 0.06 -0.04 2.12 1.86 1n64P1 VAL 34 HG13 -0.88 -0.00 -0.16 -0.04 0.97 -0.12 1n64P1 VAL 34 HG23 -0.16 0.01 0.03 -0.04 0.95 0.79 1n64P1 TYR 35 H -0.13 0.43 -0.32 -0.55 8.29 7.71 1n64P1 TYR 35 HA 0.00 0.12 0.54 -0.75 4.56 4.46 1n64P1 TYR 35 HB2 0.00 0.07 -0.05 -0.04 3.06 3.04 1n64P1 TYR 35 HB3 0.00 -0.02 0.09 -0.04 2.98 3.00 1n64P1 TYR 35 HD2 0.00 0.06 -0.11 -0.04 7.15 7.06 1n64P1 TYR 35 HE2 0.00 0.06 0.03 -0.04 6.85 6.90 1n64P1 LEU 36 H 0.03 0.34 -0.53 -0.55 8.37 7.67 1n64P1 LEU 36 HA 0.05 0.12 0.76 -0.75 4.35 4.53 1n64P1 LEU 36 HB2 0.02 0.10 0.07 -0.04 1.64 1.78 1n64P1 LEU 36 HB3 0.02 0.01 -0.01 -0.04 1.64 1.63 1n64P1 LEU 36 HG 0.05 -0.07 -0.06 -0.04 1.64 1.53 1n64P1 LEU 36 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1n64P1 LEU 36 HD23 0.05 0.02 -0.14 -0.04 0.89 0.78 1n64P1 LEU 37 H 0.03 0.19 0.17 -0.55 8.37 8.21 1n64P1 LEU 37 HA 0.01 0.18 0.83 -0.75 4.35 4.62 1n64P1 LEU 37 HB2 0.02 -0.02 0.03 -0.04 1.64 1.63 1n64P1 LEU 37 HB3 0.01 0.06 0.04 -0.04 1.64 1.72 1n64P1 LEU 37 HG 0.02 -0.04 -0.05 -0.04 1.64 1.53 1n64P1 LEU 37 HD13 0.02 0.04 -0.03 -0.04 0.93 0.92 1n64P1 LEU 37 HD23 0.04 -0.05 -0.34 -0.04 0.89 0.49 1n64P1 PRO 38 HA 0.01 -0.01 0.44 -0.51 4.44 4.37 1n64P1 PRO 38 HB2 0.00 0.09 0.01 -0.04 2.28 2.34 1n64P1 PRO 38 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 1n64P1 PRO 38 HG2 0.01 0.05 0.03 -0.04 2.03 2.07 1n64P1 PRO 38 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1n64P1 PRO 38 HD2 0.01 0.10 0.21 -0.04 3.68 3.96 1n64P1 PRO 38 HD3 0.00 0.13 0.13 -0.04 3.65 3.87 1n64P1 ARG 39 H 0.01 0.02 0.15 -0.55 8.46 8.08 1n64P1 ARG 39 HA 0.01 0.07 0.37 -0.75 4.34 4.03 1n64P1 ARG 39 HB2 0.00 -0.03 0.16 -0.04 1.90 2.00 1n64P1 ARG 39 HB3 0.00 -0.01 0.00 -0.04 1.80 1.76 1n64P1 ARG 39 HG2 0.00 -0.03 0.04 -0.04 1.67 1.65 1n64P1 ARG 39 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 1n64P1 ARG 39 HD2 0.00 -0.00 0.00 -0.04 3.22 3.18 1n64P1 ARG 39 HD3 0.00 -0.01 0.01 -0.04 3.22 3.19 1n64P1 ARG 40 H 0.00 0.13 0.08 -0.55 8.46 8.12 1n64P1 ARG 40 HA 0.00 0.01 0.16 -0.75 4.34 3.75 1n64P1 ARG 40 HB2 0.00 0.10 0.29 -0.04 1.90 2.25 1n64P1 ARG 40 HB3 0.00 0.10 0.09 -0.04 1.80 1.95 1n64P1 ARG 40 HG2 0.00 -0.01 0.04 -0.04 1.67 1.67 1n64P1 ARG 40 HG3 0.00 -0.01 0.04 -0.04 1.67 1.66 1n64P1 ARG 40 HD2 0.00 -0.02 0.04 -0.04 3.22 3.20 1n64P1 ARG 40 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18