============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 18 0.900 10.076 -5.663 0.221 -99.200 -91.000 TRP 25 1.040 10.857 -2.708 -12.443 -99.200 -91.000 TRP6 25 1.020 10.211 -4.621 -13.676 -99.200 -91.000 TRP 35 1.040 4.539 8.796 -18.017 -99.200 -91.000 TRP6 35 1.020 2.726 7.870 -16.808 -99.200 -91.000 TRP 38 1.040 3.066 8.508 -11.601 -99.200 -91.000 TRP6 38 1.020 4.485 6.635 -11.912 -99.200 -91.000 TYR 45 0.840 3.727 11.636 -1.279 -99.200 -91.000 HIS 50 0.900 12.022 2.621 0.648 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k34A1 GLY 2 HA2 0.00 0.07 0.17 -0.51 4.01 3.74 1k34A1 GLY 2 HA3 0.00 -0.04 0.27 -0.51 4.01 3.73 1k34A1 ILE 3 H 0.00 0.18 0.13 -0.55 8.25 8.02 1k34A1 ILE 3 HA 0.00 0.10 0.45 -0.75 4.18 3.97 1k34A1 ILE 3 HB 0.00 0.04 0.09 -0.04 1.89 1.98 1k34A1 ILE 3 HG12 0.00 -0.07 0.12 -0.04 1.49 1.50 1k34A1 ILE 3 HG13 0.00 0.06 -0.25 -0.04 1.21 0.98 1k34A1 ILE 3 HG23 0.00 0.02 0.08 -0.04 0.93 0.98 1k34A1 ILE 3 HD13 0.00 0.02 0.00 -0.04 0.88 0.87 1k34A1 VAL 4 H 0.00 0.13 -0.14 -0.55 8.24 7.68 1k34A1 VAL 4 HA 0.00 0.10 0.43 -0.75 4.13 3.91 1k34A1 VAL 4 HB 0.00 0.01 0.07 -0.04 2.12 2.17 1k34A1 VAL 4 HG13 0.00 0.03 -0.10 -0.04 0.97 0.86 1k34A1 VAL 4 HG23 0.00 0.01 0.05 -0.04 0.95 0.96 1k34A1 GLN 5 H 0.00 0.24 -0.20 -0.55 8.47 7.96 1k34A1 GLN 5 HA 0.00 0.06 0.41 -0.75 4.36 4.08 1k34A1 GLN 5 HB2 0.00 0.02 0.10 -0.04 2.15 2.22 1k34A1 GLN 5 HB3 0.00 0.18 0.09 -0.04 2.02 2.25 1k34A1 GLN 6 H 0.00 0.36 -0.34 -0.55 8.47 7.95 1k34A1 GLN 6 HA 0.00 0.03 0.44 -0.75 4.36 4.08 1k34A1 GLN 6 HB2 0.00 0.10 0.21 -0.04 2.15 2.42 1k34A1 GLN 6 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 1k34A1 GLN 6 HG2 0.00 0.02 0.02 -0.04 2.40 2.41 1k34A1 GLN 6 HG3 0.00 -0.02 0.01 -0.04 2.39 2.34 1k34A1 GLN 6 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1k34A1 GLN 6 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1k34A1 GLN 7 H 0.00 0.61 -0.04 -0.55 8.47 8.49 1k34A1 GLN 7 HA 0.00 -0.01 0.44 -0.75 4.36 4.04 1k34A1 GLN 7 HB2 0.00 0.13 0.15 -0.04 2.15 2.40 1k34A1 GLN 7 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 1k34A1 GLN 7 HG2 0.00 -0.07 0.05 -0.04 2.40 2.34 1k34A1 GLN 7 HG3 0.00 0.34 0.12 -0.04 2.39 2.81 1k34A1 GLN 7 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 1k34A1 GLN 7 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 1k34A1 ASN 8 H 0.00 0.47 -0.25 -0.55 8.53 8.21 1k34A1 ASN 8 HA 0.00 0.03 0.47 -0.75 4.76 4.51 1k34A1 ASN 8 HB2 0.00 0.14 0.17 -0.04 2.88 3.15 1k34A1 ASN 8 HB3 0.00 -0.05 0.03 -0.04 2.79 2.74 1k34A1 ASN 8 HD21 0.00 0.03 -0.02 -0.04 7.03 7.00 1k34A1 ASN 8 HD22 0.00 -0.04 0.00 -0.04 7.74 7.66 1k34A1 ASN 9 H 0.00 0.48 -0.19 -0.55 8.53 8.28 1k34A1 ASN 9 HA 0.01 -0.00 0.42 -0.75 4.76 4.43 1k34A1 ASN 9 HB2 0.00 0.21 0.24 -0.04 2.88 3.30 1k34A1 ASN 9 HB3 0.01 -0.08 0.03 -0.04 2.79 2.70 1k34A1 ASN 9 HD21 0.00 -0.04 -0.07 -0.04 7.03 6.88 1k34A1 ASN 9 HD22 0.00 -0.04 0.01 -0.04 7.74 7.67 1k34A1 LEU 10 H 0.01 0.60 -0.06 -0.55 8.37 8.37 1k34A1 LEU 10 HA 0.01 -0.00 0.45 -0.75 4.35 4.05 1k34A1 LEU 10 HB2 0.01 0.11 0.17 -0.04 1.64 1.88 1k34A1 LEU 10 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 1k34A1 LEU 10 HG 0.01 0.25 0.05 -0.04 1.64 1.91 1k34A1 LEU 10 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.85 1k34A1 LEU 10 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1k34A1 LEU 11 H 0.01 0.63 -0.13 -0.55 8.37 8.33 1k34A1 LEU 11 HA 0.01 0.00 0.46 -0.75 4.35 4.07 1k34A1 LEU 11 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 1k34A1 LEU 11 HB3 0.01 0.12 0.17 -0.04 1.64 1.90 1k34A1 LEU 11 HG 0.01 -0.03 -0.24 -0.04 1.64 1.33 1k34A1 LEU 11 HD13 0.01 -0.02 0.06 -0.04 0.93 0.94 1k34A1 LEU 11 HD23 0.00 0.01 -0.14 -0.04 0.89 0.72 1k34A1 ARG 12 H 0.01 0.61 -0.11 -0.55 8.46 8.42 1k34A1 ARG 12 HA 0.02 0.00 0.46 -0.75 4.34 4.07 1k34A1 ARG 12 HB2 0.01 0.14 0.16 -0.04 1.90 2.17 1k34A1 ARG 12 HB3 0.01 -0.07 0.05 -0.04 1.80 1.75 1k34A1 ARG 12 HG2 0.01 -0.07 0.05 -0.04 1.67 1.63 1k34A1 ARG 12 HG3 0.01 0.33 0.13 -0.04 1.67 2.10 1k34A1 ARG 12 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1k34A1 ARG 12 HD3 0.01 -0.04 0.01 -0.04 3.22 3.15 1k34A1 ALA 13 H 0.01 0.51 -0.23 -0.55 8.40 8.15 1k34A1 ALA 13 HA 0.02 0.00 0.48 -0.75 4.34 4.09 1k34A1 ALA 13 HB3 0.01 0.04 0.12 -0.04 1.41 1.55 1k34A1 ILE 14 H 0.02 0.56 -0.11 -0.55 8.25 8.16 1k34A1 ILE 14 HA 0.02 -0.01 0.45 -0.75 4.18 3.89 1k34A1 ILE 14 HB 0.01 0.17 0.21 -0.04 1.89 2.24 1k34A1 ILE 14 HG12 0.01 -0.07 0.04 -0.04 1.49 1.43 1k34A1 ILE 14 HG13 0.01 0.14 0.11 -0.04 1.21 1.44 1k34A1 ILE 14 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 1k34A1 ILE 14 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.78 1k34A1 GLU 15 H 0.03 0.54 -0.19 -0.55 8.60 8.43 1k34A1 GLU 15 HA 0.01 0.01 0.49 -0.75 4.29 4.04 1k34A1 GLU 15 HB2 0.05 0.13 0.18 -0.04 2.09 2.40 1k34A1 GLU 15 HB3 0.06 -0.06 0.05 -0.04 1.99 2.00 1k34A1 GLU 15 HG2 0.01 -0.08 0.02 -0.04 2.34 2.25 1k34A1 GLU 15 HG3 0.02 0.46 0.08 -0.04 2.34 2.86 1k34A1 ALA 16 H 0.06 0.56 -0.12 -0.55 8.40 8.35 1k34A1 ALA 16 HA 0.17 0.02 0.51 -0.75 4.34 4.29 1k34A1 ALA 16 HB3 0.04 0.04 0.14 -0.04 1.41 1.59 1k34A1 GLN 17 H 0.04 0.56 -0.14 -0.55 8.47 8.39 1k34A1 GLN 17 HA 0.05 0.00 0.54 -0.75 4.36 4.20 1k34A1 GLN 17 HB2 0.02 0.11 0.17 -0.04 2.15 2.42 1k34A1 GLN 17 HB3 0.02 -0.06 0.06 -0.04 2.02 2.00 1k34A1 GLN 17 HG2 0.03 -0.06 0.04 -0.04 2.40 2.36 1k34A1 GLN 17 HG3 0.03 0.20 0.09 -0.04 2.39 2.67 1k34A1 GLN 17 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.91 1k34A1 GLN 17 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.65 1k34A1 GLN 18 H 0.02 0.45 -0.31 -0.55 8.47 8.09 1k34A1 GLN 18 HA 0.01 -0.00 0.46 -0.75 4.36 4.07 1k34A1 GLN 18 HB2 0.00 0.09 0.15 -0.04 2.15 2.35 1k34A1 GLN 18 HB3 -0.08 0.18 0.18 -0.04 2.02 2.25 1k34A1 GLN 18 HG2 0.08 -0.00 -0.01 -0.04 2.40 2.42 1k34A1 GLN 18 HG3 0.00 -0.05 -0.10 -0.04 2.39 2.20 1k34A1 GLN 18 HE21 -0.11 0.00 0.10 -0.04 6.97 6.92 1k34A1 GLN 18 HE22 -0.07 0.01 0.04 -0.04 7.69 7.63 1k34A1 HIS 19 H 0.06 0.42 -0.24 -0.55 8.41 8.10 1k34A1 HIS 19 HA 0.03 0.02 0.49 -0.75 4.63 4.43 1k34A1 HIS 19 HB2 0.01 0.21 0.23 -0.04 3.26 3.66 1k34A1 HIS 19 HB3 0.00 -0.05 0.00 -0.04 3.20 3.12 1k34A1 HIS 19 HD2 -0.01 -0.04 0.04 -0.04 6.97 6.91 1k34A1 HIS 19 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.65 1k34A1 LEU 20 H 0.10 0.43 -0.13 -0.55 8.37 8.23 1k34A1 LEU 20 HA 0.07 0.01 0.45 -0.75 4.35 4.13 1k34A1 LEU 20 HB2 0.05 0.13 0.19 -0.04 1.64 1.98 1k34A1 LEU 20 HB3 0.05 -0.05 0.02 -0.04 1.64 1.62 1k34A1 LEU 20 HG 0.06 0.15 0.09 -0.04 1.64 1.90 1k34A1 LEU 20 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.91 1k34A1 LEU 20 HD23 0.04 -0.02 0.02 -0.04 0.89 0.90 1k34A1 LEU 21 H 0.05 0.60 -0.18 -0.55 8.37 8.29 1k34A1 LEU 21 HA 0.05 -0.01 0.45 -0.75 4.35 4.09 1k34A1 LEU 21 HB2 0.02 0.15 0.23 -0.04 1.64 1.99 1k34A1 LEU 21 HB3 0.01 -0.05 0.00 -0.04 1.64 1.56 1k34A1 LEU 21 HG 0.02 0.09 0.06 -0.04 1.64 1.77 1k34A1 LEU 21 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 1k34A1 LEU 21 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1k34A1 GLN 22 H 0.05 0.58 -0.14 -0.55 8.47 8.41 1k34A1 GLN 22 HA 0.06 -0.02 0.42 -0.75 4.36 4.07 1k34A1 LEU 23 H 0.09 0.54 -0.20 -0.55 8.37 8.25 1k34A1 LEU 23 HA 0.16 0.01 0.48 -0.75 4.35 4.25 1k34A1 LEU 23 HB2 0.08 0.12 0.20 -0.04 1.64 2.00 1k34A1 LEU 23 HB3 0.10 -0.06 0.02 -0.04 1.64 1.67 1k34A1 LEU 23 HG 0.06 0.14 0.07 -0.04 1.64 1.86 1k34A1 LEU 23 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 1k34A1 LEU 23 HD23 -0.07 -0.02 0.01 -0.04 0.89 0.76 1k34A1 THR 24 H 0.11 0.65 -0.01 -0.55 8.28 8.49 1k34A1 THR 24 HA 0.13 0.02 0.47 -0.75 4.39 4.25 1k34A1 THR 24 HB 0.10 -0.05 0.05 -0.04 4.32 4.37 1k34A1 THR 24 HG23 0.07 0.04 0.05 -0.04 1.22 1.34 1k34A1 VAL 25 H 0.13 0.63 -0.15 -0.55 8.24 8.30 1k34A1 VAL 25 HA 0.25 -0.01 0.45 -0.75 4.13 4.05 1k34A1 VAL 25 HB 0.10 0.16 0.19 -0.04 2.12 2.53 1k34A1 VAL 25 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 1k34A1 VAL 25 HG23 0.00 0.03 0.04 -0.04 0.95 0.98 1k34A1 TRP 26 H 0.31 0.58 -0.14 -0.55 7.97 8.18 1k34A1 TRP 26 HA 0.03 -0.02 0.37 -0.75 4.62 4.25 1k34A1 TRP 26 HB2 0.03 0.07 0.16 -0.04 3.23 3.45 1k34A1 TRP 26 HB3 0.02 0.14 0.19 -0.04 3.23 3.54 1k34A1 TRP 26 HD1 0.01 -0.01 0.02 -0.04 7.22 7.20 1k34A1 TRP 26 HE1 0.01 -0.01 -0.01 -0.04 10.20 10.14 1k34A1 TRP 26 HE3 0.01 0.08 -0.12 -0.04 7.59 7.52 1k34A1 TRP 26 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 1k34A1 TRP 26 HZ3 0.00 -0.01 -0.04 -0.04 7.13 7.05 1k34A1 TRP 26 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.12 1k34A1 GLY 27 H 0.25 0.57 -0.17 -0.55 8.43 8.53 1k34A1 GLY 27 HA2 -0.17 0.00 0.41 -0.51 4.01 3.74 1k34A1 GLY 27 HA3 0.07 0.05 0.32 -0.51 4.01 3.94 1k34A1 ILE 28 H 0.01 0.60 -0.12 -0.55 8.25 8.19 1k34A1 ILE 28 HA -0.17 0.00 0.46 -0.75 4.18 3.72 1k34A1 ILE 28 HB 0.10 0.12 0.19 -0.04 1.89 2.26 1k34A1 ILE 28 HG12 -0.04 -0.06 0.04 -0.04 1.49 1.39 1k34A1 ILE 28 HG13 0.04 0.15 0.11 -0.04 1.21 1.47 1k34A1 ILE 28 HG23 -0.57 -0.02 -0.11 -0.04 0.93 0.19 1k34A1 ILE 28 HD13 0.19 -0.03 -0.04 -0.04 0.88 0.95 1k34A1 LYS 29 H -0.15 0.57 -0.15 -0.55 8.42 8.14 1k34A1 LYS 29 HA -0.40 -0.01 0.37 -0.75 4.32 3.52 1k34A1 LYS 29 HB2 -0.28 0.15 0.14 -0.04 1.87 1.84 1k34A1 LYS 29 HB3 -0.21 -0.05 -0.01 -0.04 1.79 1.48 1k34A1 LYS 29 HG2 0.06 -0.07 0.00 -0.04 1.46 1.41 1k34A1 LYS 29 HG3 0.15 0.16 0.03 -0.04 1.46 1.77 1k34A1 LYS 29 HD2 0.05 0.01 -0.06 -0.04 1.69 1.65 1k34A1 LYS 29 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1k34A1 LYS 29 HE2 0.18 -0.04 -0.03 -0.04 2.99 3.06 1k34A1 LYS 29 HE3 0.11 -0.00 -0.06 -0.04 2.99 2.99 1k34A1 GLN 30 H -0.50 0.41 -0.30 -0.55 8.47 7.54 1k34A1 GLN 30 HA -0.37 -0.00 0.41 -0.75 4.36 3.65 1k34A1 GLN 30 HB2 -0.50 0.17 0.18 -0.04 2.15 1.96 1k34A1 GLN 30 HB3 -0.38 -0.07 0.03 -0.04 2.02 1.56 1k34A1 GLN 30 HG2 -1.49 0.14 0.06 -0.04 2.40 1.07 1k34A1 GLN 30 HG3 -1.85 -0.06 -0.01 -0.04 2.39 0.43 1k34A1 GLN 30 HE21 -0.17 -0.04 -0.02 -0.04 6.97 6.70 1k34A1 GLN 30 HE22 -0.66 0.01 -0.05 -0.04 7.69 6.95 1k34A1 LEU 31 H -0.27 0.39 -0.19 -0.55 8.37 7.76 1k34A1 LEU 31 HA -0.14 0.07 0.53 -0.75 4.35 4.06 1k34A1 LEU 31 HB2 -0.19 0.09 0.17 -0.04 1.64 1.67 1k34A1 LEU 31 HB3 -0.11 -0.06 0.06 -0.04 1.64 1.48 1k34A1 LEU 31 HG -0.13 0.22 0.08 -0.04 1.64 1.77 1k34A1 LEU 31 HD13 -0.06 -0.04 -0.02 -0.04 0.93 0.77 1k34A1 LEU 31 HD23 -0.07 -0.02 0.00 -0.04 0.89 0.76 1k34A1 GLN 32 H -0.35 0.45 -0.18 -0.55 8.47 7.83 1k34A1 GLN 32 HA -0.13 0.02 0.39 -0.75 4.36 3.88 1k34A1 GLN 32 HB2 -0.47 -0.05 0.04 -0.04 2.15 1.63 1k34A1 GLN 32 HB3 -0.82 -0.07 0.06 -0.04 2.02 1.14 1k34A1 GLN 32 HG2 -0.55 0.20 0.16 -0.04 2.40 2.17 1k34A1 GLN 32 HG3 -0.44 0.08 -0.12 -0.04 2.39 1.87 1k34A1 GLN 32 HE21 -0.49 -0.11 -0.05 -0.04 6.97 6.28 1k34A1 GLN 32 HE22 -0.40 0.06 -0.06 -0.04 7.69 7.25 1k34A1 ALA 33 H -0.14 0.28 -1.40 -0.55 8.40 6.60 1k34A1 ALA 33 HA -0.05 0.03 0.33 -0.75 4.34 3.90 1k34A1 ALA 33 HB3 -0.10 0.04 0.00 -0.04 1.41 1.32 1k34A1 GLY 39 HA2 0.07 -0.08 0.25 -0.51 4.01 3.74 1k34A1 GLY 39 HA3 0.08 0.07 0.23 -0.51 4.01 3.88 1k34A1 GLY 40 H 0.05 0.07 0.12 -0.55 8.43 8.13 1k34A1 GLY 40 HA2 -0.06 -0.01 0.41 -0.51 4.01 3.84 1k34A1 GLY 40 HA3 -0.15 0.28 0.77 -0.51 4.01 4.40 1k34A1 TRP 41 H 0.29 0.31 -0.37 -0.55 7.97 7.65 1k34A1 TRP 41 HA 0.07 0.17 0.79 -0.75 4.62 4.90 1k34A1 TRP 41 HB2 0.06 0.11 -0.01 -0.04 3.23 3.34 1k34A1 TRP 41 HB3 0.16 -0.09 0.14 -0.04 3.23 3.41 1k34A1 TRP 41 HD1 -0.05 0.16 -0.06 -0.04 7.22 7.23 1k34A1 TRP 41 HE1 -0.12 0.08 0.03 -0.04 10.20 10.15 1k34A1 TRP 41 HE3 -0.70 -0.14 0.02 -0.04 7.59 6.73 1k34A1 TRP 41 HZ2 -0.22 0.04 -0.01 -0.04 7.44 7.21 1k34A1 TRP 41 HZ3 -1.27 -0.03 -0.01 -0.04 7.13 5.78 1k34A1 TRP 41 HH2 -0.40 0.00 -0.02 -0.04 7.19 6.74 1k34A1 MET 42 H 0.15 0.09 -0.23 -0.55 8.47 7.93 1k34A1 MET 42 HA 0.18 0.13 0.37 -0.75 4.52 4.44 1k34A1 MET 42 HB2 0.09 0.04 0.10 -0.04 2.15 2.34 1k34A1 MET 42 HB3 0.08 -0.02 0.07 -0.04 2.03 2.12 1k34A1 MET 42 HG2 0.07 -0.01 -0.28 -0.04 2.63 2.38 1k34A1 MET 42 HG3 0.07 0.03 0.03 -0.04 2.56 2.65 1k34A1 MET 42 HE3 0.05 0.01 0.02 -0.04 2.10 2.13 1k34A1 GLU 43 H 0.12 0.16 -0.14 -0.55 8.60 8.19 1k34A1 GLU 43 HA 0.08 0.10 0.48 -0.75 4.29 4.19 1k34A1 GLU 43 HB2 0.06 0.03 0.08 -0.04 2.09 2.22 1k34A1 GLU 43 HB3 0.10 0.03 0.07 -0.04 1.99 2.15 1k34A1 GLU 43 HG2 0.06 0.05 -0.02 -0.04 2.34 2.39 1k34A1 GLU 43 HG3 0.10 -0.00 -0.20 -0.04 2.34 2.20 1k34A1 TRP 44 H 0.38 0.10 -0.23 -0.55 7.97 7.67 1k34A1 TRP 44 HA 0.12 0.03 0.37 -0.75 4.62 4.40 1k34A1 TRP 44 HB2 0.24 -0.00 0.12 -0.04 3.23 3.55 1k34A1 TRP 44 HB3 0.42 0.14 0.14 -0.04 3.23 3.88 1k34A1 TRP 44 HD1 0.16 -0.01 0.02 -0.04 7.22 7.35 1k34A1 TRP 44 HE1 0.15 0.01 -0.01 -0.04 10.20 10.31 1k34A1 TRP 44 HE3 0.12 0.03 -0.12 -0.04 7.59 7.58 1k34A1 TRP 44 HZ2 0.03 0.01 -0.02 -0.04 7.44 7.42 1k34A1 TRP 44 HZ3 -0.16 0.03 -0.06 -0.04 7.13 6.90 1k34A1 TRP 44 HH2 -0.10 0.07 0.02 -0.04 7.19 7.13 1k34A1 ASP 45 H 0.43 0.66 -0.12 -0.55 8.40 8.81 1k34A1 ASP 45 HA -0.03 0.01 0.38 -0.75 4.63 4.24 1k34A1 ASP 45 HB2 0.17 0.11 0.15 -0.04 2.71 3.10 1k34A1 ASP 45 HB3 0.09 -0.03 -0.02 -0.04 2.70 2.69 1k34A1 ARG 46 H 0.07 0.48 -0.16 -0.55 8.46 8.30 1k34A1 ARG 46 HA -0.02 0.01 0.44 -0.75 4.34 4.01 1k34A1 ARG 46 HB2 0.03 0.03 0.15 -0.04 1.90 2.06 1k34A1 ARG 46 HB3 0.03 0.10 0.24 -0.04 1.80 2.12 1k34A1 ARG 46 HG2 -0.03 -0.01 -0.24 -0.04 1.67 1.34 1k34A1 ARG 46 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.62 1k34A1 ARG 46 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 1k34A1 ARG 46 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1k34A1 GLU 47 H -0.02 0.66 -0.05 -0.55 8.60 8.64 1k34A1 GLU 47 HA -0.04 -0.00 0.47 -0.75 4.29 3.96 1k34A1 GLU 47 HB2 -0.06 0.10 0.16 -0.04 2.09 2.26 1k34A1 GLU 47 HB3 0.13 -0.05 0.02 -0.04 1.99 2.05 1k34A1 GLU 47 HG2 0.05 0.18 0.06 -0.04 2.34 2.59 1k34A1 GLU 47 HG3 0.09 -0.03 -0.01 -0.04 2.34 2.35 1k34A1 ILE 48 H -0.32 0.71 -0.02 -0.55 8.25 8.07 1k34A1 ILE 48 HA -0.23 -0.01 0.42 -0.75 4.18 3.61 1k34A1 ILE 48 HB -0.50 0.11 0.18 -0.04 1.89 1.64 1k34A1 ILE 48 HG12 -1.34 0.12 0.09 -0.04 1.49 0.31 1k34A1 ILE 48 HG13 -2.27 -0.02 -0.03 -0.04 1.21 -1.15 1k34A1 ILE 48 HG23 -0.28 -0.01 -0.14 -0.04 0.93 0.45 1k34A1 ILE 48 HD13 -0.48 -0.02 0.01 -0.04 0.88 0.35 1k34A1 ASN 49 H -0.14 0.69 -0.10 -0.55 8.53 8.43 1k34A1 ASN 49 HA -0.10 -0.01 0.41 -0.75 4.76 4.30 1k34A1 ASN 49 HB2 -0.06 0.12 0.19 -0.04 2.88 3.09 1k34A1 ASN 49 HB3 -0.06 -0.07 0.03 -0.04 2.79 2.66 1k34A1 ASN 49 HD21 -0.00 -0.05 -0.04 -0.04 7.03 6.89 1k34A1 ASN 49 HD22 -0.02 -0.04 -0.05 -0.04 7.74 7.59 1k34A1 ASN 50 H -0.12 0.60 -0.09 -0.55 8.53 8.37 1k34A1 ASN 50 HA -0.13 0.01 0.49 -0.75 4.76 4.37 1k34A1 ASN 50 HB2 -0.27 0.08 0.22 -0.04 2.88 2.86 1k34A1 ASN 50 HB3 -0.32 -0.06 0.03 -0.04 2.79 2.40 1k34A1 ASN 50 HD21 -0.08 -0.05 -0.01 -0.04 7.03 6.84 1k34A1 ASN 50 HD22 -0.14 -0.04 -0.03 -0.04 7.74 7.49 1k34A1 TYR 51 H -0.08 0.77 0.03 -0.55 8.29 8.47 1k34A1 TYR 51 HA -0.07 0.01 0.54 -0.75 4.56 4.29 1k34A1 TYR 51 HB2 -0.11 0.15 0.14 -0.04 3.06 3.20 1k34A1 TYR 51 HB3 -0.08 -0.05 0.05 -0.04 2.98 2.87 1k34A1 TYR 51 HD2 -0.07 0.05 0.03 -0.04 7.15 7.13 1k34A1 TYR 51 HE2 -0.03 -0.02 0.00 -0.04 6.85 6.76 1k34A1 THR 52 H -0.08 0.58 -0.23 -0.55 8.28 8.00 1k34A1 THR 52 HA -0.17 0.02 0.53 -0.75 4.39 4.02 1k34A1 THR 52 HB -0.17 0.11 0.18 -0.04 4.32 4.39 1k34A1 THR 52 HG23 -0.44 -0.02 -0.08 -0.04 1.22 0.64 1k34A1 SER 53 H -0.13 0.61 -0.04 -0.55 8.46 8.36 1k34A1 SER 53 HA -0.08 0.01 0.47 -0.75 4.49 4.13 1k34A1 SER 53 HB2 -0.08 0.11 0.20 -0.04 3.95 4.14 1k34A1 SER 53 HB3 -0.03 -0.07 0.05 -0.04 3.93 3.84 1k34A1 LEU 54 H -0.08 0.57 -0.14 -0.55 8.37 8.18 1k34A1 LEU 54 HA -0.02 0.01 0.43 -0.75 4.35 4.01 1k34A1 LEU 54 HB2 -0.09 0.07 0.14 -0.04 1.64 1.72 1k34A1 LEU 54 HB3 0.02 0.06 0.20 -0.04 1.64 1.88 1k34A1 LEU 54 HG 0.04 -0.01 -0.18 -0.04 1.64 1.44 1k34A1 LEU 54 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 1k34A1 LEU 54 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.89 1k34A1 ALA 55 H -0.01 0.62 -0.12 -0.55 8.40 8.35 1k34A1 ALA 55 HA 0.03 -0.02 0.40 -0.75 4.34 4.00 1k34A1 ALA 55 HB3 -0.00 0.03 0.15 -0.04 1.41 1.54 1k34A1 HIS 56 H 0.00 0.63 -0.18 -0.55 8.41 8.32 1k34A1 HIS 56 HA -0.03 -0.02 0.42 -0.75 4.63 4.24 1k34A1 HIS 56 HB2 -0.02 0.13 0.24 -0.04 3.26 3.56 1k34A1 HIS 56 HB3 -0.02 -0.06 0.01 -0.04 3.20 3.08 1k34A1 HIS 56 HD2 -0.03 -0.03 -0.01 -0.04 6.97 6.86 1k34A1 HIS 56 HE1 -0.09 -0.01 -0.01 -0.04 7.75 7.59 1k34A1 SER 57 H 0.07 0.64 -0.13 -0.55 8.46 8.50 1k34A1 SER 57 HA 0.03 -0.02 0.40 -0.75 4.49 4.14 1k34A1 SER 57 HB2 0.01 -0.07 0.09 -0.04 3.95 3.93 1k34A1 SER 57 HB3 0.02 0.07 0.16 -0.04 3.93 4.14 1k34A1 LEU 58 H 0.03 0.54 -0.16 -0.55 8.37 8.24 1k34A1 LEU 58 HA 0.01 0.00 0.46 -0.75 4.35 4.08 1k34A1 LEU 58 HB2 0.03 0.13 0.19 -0.04 1.64 1.95 1k34A1 LEU 58 HB3 0.02 -0.06 0.02 -0.04 1.64 1.58 1k34A1 LEU 58 HG 0.02 0.03 0.03 -0.04 1.64 1.67 1k34A1 LEU 58 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.82 1k34A1 LEU 58 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 1k34A1 ILE 59 H 0.03 0.67 -0.05 -0.55 8.25 8.35 1k34A1 ILE 59 HA 0.01 -0.00 0.43 -0.75 4.18 3.86 1k34A1 ILE 59 HB 0.01 0.13 0.22 -0.04 1.89 2.20 1k34A1 ILE 59 HG12 0.05 0.34 0.04 -0.04 1.49 1.87 1k34A1 ILE 59 HG13 0.03 -0.05 -0.03 -0.04 1.21 1.12 1k34A1 ILE 59 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.75 1k34A1 ILE 59 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 1k34A1 GLU 60 H 0.00 0.74 0.03 -0.55 8.60 8.83 1k34A1 GLU 60 HA -0.02 -0.02 0.41 -0.75 4.29 3.92 1k34A1 GLU 60 HB2 -0.00 0.11 0.16 -0.04 2.09 2.31 1k34A1 GLU 60 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.92 1k34A1 GLU 60 HG2 -0.04 -0.05 0.05 -0.04 2.34 2.25 1k34A1 GLU 60 HG3 -0.05 0.11 0.09 -0.04 2.34 2.45 1k34A1 GLU 61 H 0.00 0.53 -0.27 -0.55 8.60 8.32 1k34A1 GLU 61 HA 0.00 0.00 0.43 -0.75 4.29 3.97 1k34A1 GLU 61 HB2 0.00 0.05 0.14 -0.04 2.09 2.24 1k34A1 GLU 61 HB3 0.01 0.13 0.18 -0.04 1.99 2.27 1k34A1 GLU 61 HG2 0.00 -0.02 -0.17 -0.04 2.34 2.11 1k34A1 GLU 61 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 1k34A1 SER 62 H 0.00 0.53 -0.15 -0.55 8.46 8.30 1k34A1 SER 62 HA 0.00 0.01 0.49 -0.75 4.49 4.24 1k34A1 SER 62 HB2 0.00 0.11 0.20 -0.04 3.95 4.22 1k34A1 SER 62 HB3 0.00 -0.08 0.05 -0.04 3.93 3.86 1k34A1 GLN 63 H -0.00 0.67 -0.03 -0.55 8.47 8.56 1k34A1 GLN 63 HA -0.00 -0.02 0.40 -0.75 4.36 3.98 1k34A1 GLN 63 HB2 -0.01 0.11 0.15 -0.04 2.15 2.36 1k34A1 GLN 63 HB3 -0.01 -0.05 -0.00 -0.04 2.02 1.93 1k34A1 GLN 63 HG2 -0.00 -0.07 0.01 -0.04 2.40 2.30 1k34A1 GLN 63 HG3 -0.00 0.27 0.03 -0.04 2.39 2.64 1k34A1 GLN 63 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1k34A1 GLN 63 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 1k34A1 ASN 64 H -0.00 0.53 -0.17 -0.55 8.53 8.34 1k34A1 ASN 64 HA -0.00 0.02 0.44 -0.75 4.76 4.46 1k34A1 ASN 64 HB2 -0.00 -0.01 0.11 -0.04 2.88 2.94 1k34A1 ASN 64 HB3 -0.00 0.08 0.13 -0.04 2.79 2.96 1k34A1 ASN 64 HD21 -0.00 -0.04 0.00 -0.04 7.03 6.95 1k34A1 ASN 64 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.69 1k34A1 GLN 65 H 0.00 0.39 -0.26 -0.55 8.47 8.06 1k34A1 GLN 65 HA 0.00 -0.00 0.44 -0.75 4.36 4.05 1k34A1 GLN 65 HB2 0.00 0.03 0.14 -0.04 2.15 2.28 1k34A1 GLN 65 HB3 0.00 0.04 0.19 -0.04 2.02 2.21 1k34A1 GLN 66 H 0.00 0.59 -0.22 -0.55 8.47 8.30 1k34A1 GLN 66 HA 0.00 0.04 0.38 -0.75 4.36 4.03 1k34A1 GLN 66 HB2 0.00 0.14 0.11 -0.04 2.15 2.35 1k34A1 GLN 66 HB3 0.00 -0.09 0.05 -0.04 2.02 1.95 1k34A1 GLN 66 HG2 0.00 -0.06 -0.05 -0.04 2.40 2.25 1k34A1 GLN 66 HG3 0.00 0.08 -0.01 -0.04 2.39 2.42 1k34A1 GLN 66 HE21 0.00 0.28 -0.61 -0.04 6.97 6.60 1k34A1 GLN 66 HE22 0.00 -0.04 -0.14 -0.04 7.69 7.47