============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 2 0.900 -2.868 17.813 7.415 -99.200 -91.000 HIS 3 0.900 -3.156 15.116 17.317 -99.200 -91.000 HIS 4 0.900 -5.620 21.614 18.811 -99.200 -91.000 HIS 5 0.900 -1.185 16.824 22.626 -99.200 -91.000 HIS 6 0.900 -8.002 21.395 24.283 -99.200 -91.000 HIS 7 0.900 -0.881 22.069 24.430 -99.200 -91.000 PHE 20 1.000 -16.324 31.617 -2.490 -99.200 -91.000 PHE 30 1.000 -14.545 31.909 11.248 -99.200 -91.000 PHE 34 1.000 -7.379 22.998 15.187 -99.200 -91.000 TYR 42 0.840 -13.606 22.860 9.483 -99.200 -91.000 TYR 44 0.840 -18.844 32.509 6.211 -99.200 -91.000 TRP 55 1.040 -17.162 23.138 2.842 -99.200 -91.000 TRP6 55 1.020 -15.844 22.372 4.657 -99.200 -91.000 TYR 64 0.840 3.168 24.999 16.423 -99.200 -91.000 PHE 70 1.000 16.859 26.963 30.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k51A1 MET -7 HA 0.11 -0.05 0.16 -0.75 4.52 4.00 1k51A1 MET -7 HB2 0.11 -0.02 -0.01 -0.04 2.15 2.18 1k51A1 MET -7 HB3 0.05 -0.00 0.02 -0.04 2.03 2.06 1k51A1 MET -7 HG2 0.01 -0.00 -0.04 -0.04 2.63 2.56 1k51A1 MET -7 HG3 0.06 -0.04 -0.35 -0.04 2.56 2.19 1k51A1 MET -7 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 1k51A1 HIS -6 H 0.32 0.13 0.08 -0.55 8.41 8.40 1k51A1 HIS -6 HA 0.10 0.16 0.82 -0.75 4.63 4.95 1k51A1 HIS -6 HB2 0.11 -0.03 0.19 -0.04 3.26 3.49 1k51A1 HIS -6 HB3 0.12 -0.03 0.02 -0.04 3.20 3.27 1k51A1 HIS -6 HD2 0.10 0.25 0.14 -0.04 6.97 7.41 1k51A1 HIS -6 HE1 0.05 0.01 -0.00 -0.04 7.75 7.76 1k51A1 HIS -5 H 0.15 0.30 0.08 -0.55 8.41 8.40 1k51A1 HIS -5 HA 0.08 0.13 0.89 -0.75 4.63 4.98 1k51A1 HIS -5 HB2 0.05 0.05 -0.22 -0.04 3.26 3.10 1k51A1 HIS -5 HB3 0.03 0.04 -0.02 -0.04 3.20 3.21 1k51A1 HIS -5 HD2 0.05 -0.02 -0.20 -0.04 6.97 6.75 1k51A1 HIS -5 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66 1k51A1 HIS -4 H -0.25 0.19 0.09 -0.55 8.41 7.90 1k51A1 HIS -4 HA -0.40 0.16 0.80 -0.75 4.63 4.43 1k51A1 HIS -4 HB2 -1.48 0.03 -0.01 -0.04 3.26 1.76 1k51A1 HIS -4 HB3 -0.56 0.00 0.10 -0.04 3.20 2.69 1k51A1 HIS -4 HD2 -0.03 0.02 -0.10 -0.04 6.97 6.81 1k51A1 HIS -4 HE1 0.03 0.03 -0.08 -0.04 7.75 7.68 1k51A1 HIS -3 H -0.32 0.22 0.08 -0.55 8.41 7.85 1k51A1 HIS -3 HA -0.42 0.13 0.83 -0.75 4.63 4.41 1k51A1 HIS -3 HB2 -0.05 0.03 0.01 -0.04 3.26 3.21 1k51A1 HIS -3 HB3 -0.09 -0.01 0.16 -0.04 3.20 3.21 1k51A1 HIS -3 HD2 -0.56 -0.02 -0.13 -0.04 6.97 6.22 1k51A1 HIS -3 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 1k51A1 HIS -2 H -0.53 0.17 0.09 -0.55 8.41 7.59 1k51A1 HIS -2 HA -0.27 -0.03 0.40 -0.75 4.63 3.98 1k51A1 HIS -2 HB2 -0.13 -0.00 0.09 -0.04 3.26 3.18 1k51A1 HIS -2 HB3 -0.25 0.04 0.06 -0.04 3.20 3.01 1k51A1 HIS -2 HD2 -0.05 0.01 -0.21 -0.04 6.97 6.68 1k51A1 HIS -2 HE1 0.08 -0.09 0.07 -0.04 7.75 7.77 1k51A1 HIS -1 H -0.50 0.16 0.24 -0.55 8.41 7.76 1k51A1 HIS -1 HA -0.15 0.18 0.79 -0.75 4.63 4.69 1k51A1 HIS -1 HB2 -0.10 -0.08 0.05 -0.04 3.26 3.09 1k51A1 HIS -1 HB3 -0.07 0.08 0.04 -0.04 3.20 3.21 1k51A1 HIS -1 HD2 0.02 -0.02 0.05 -0.04 6.97 6.97 1k51A1 HIS -1 HE1 0.11 -0.02 0.00 -0.04 7.75 7.80 1k51A1 ALA 0 H -0.02 0.17 0.12 -0.55 8.40 8.13 1k51A1 ALA 0 HA -0.02 0.00 0.51 -0.75 4.34 4.08 1k51A1 ALA 0 HB3 0.03 0.03 0.10 -0.04 1.41 1.52 1k51A1 MET 1 H 0.03 0.10 0.21 -0.55 8.47 8.26 1k51A1 MET 1 HA 0.03 0.01 0.34 -0.75 4.52 4.15 1k51A1 GLU 2 H -0.02 0.12 -0.22 -0.55 8.60 7.93 1k51A1 GLU 2 HA 0.01 0.13 0.39 -0.75 4.29 4.06 1k51A1 GLU 2 HB2 0.06 0.01 0.03 -0.04 2.09 2.15 1k51A1 GLU 2 HB3 -0.01 0.12 0.06 -0.04 1.99 2.12 1k51A1 GLU 2 HG2 0.07 -0.02 0.13 -0.04 2.34 2.48 1k51A1 GLU 2 HG3 0.10 -0.04 -0.20 -0.04 2.34 2.15 1k51A1 GLU 3 H 0.02 0.24 0.09 -0.55 8.60 8.41 1k51A1 GLU 3 HA 0.02 0.09 0.70 -0.75 4.29 4.35 1k51A1 VAL 4 H 0.03 0.80 0.23 -0.55 8.24 8.74 1k51A1 VAL 4 HA 0.01 0.19 1.00 -0.75 4.13 4.58 1k51A1 VAL 4 HB 0.05 -0.00 -0.10 -0.04 2.12 2.02 1k51A1 VAL 4 HG13 0.08 0.01 -0.17 -0.04 0.97 0.85 1k51A1 VAL 4 HG23 0.08 -0.02 -0.13 -0.04 0.95 0.84 1k51A1 THR 5 H -0.00 0.20 0.18 -0.55 8.28 8.10 1k51A1 THR 5 HA -0.01 0.22 1.01 -0.75 4.39 4.85 1k51A1 THR 5 HB -0.01 -0.02 0.13 -0.04 4.32 4.38 1k51A1 THR 5 HG23 -0.02 0.00 -0.18 -0.04 1.22 0.98 1k51A1 ILE 6 H 0.01 0.89 0.36 -0.55 8.25 8.96 1k51A1 ILE 6 HA -0.00 0.15 0.93 -0.75 4.18 4.51 1k51A1 ILE 6 HB 0.06 -0.02 0.07 -0.04 1.89 1.95 1k51A1 ILE 6 HG12 -0.08 0.01 -0.37 -0.04 1.49 1.01 1k51A1 ILE 6 HG13 -0.25 -0.07 -0.28 -0.04 1.21 0.57 1k51A1 ILE 6 HG23 -0.05 0.00 -0.27 -0.04 0.93 0.57 1k51A1 ILE 6 HD13 -0.09 0.03 -0.17 -0.04 0.88 0.62 1k51A1 LYS 7 H 0.01 0.23 0.14 -0.55 8.42 8.25 1k51A1 LYS 7 HA -0.02 0.19 0.95 -0.75 4.32 4.69 1k51A1 LYS 7 HB2 -0.01 -0.02 0.01 -0.04 1.87 1.81 1k51A1 LYS 7 HB3 0.00 -0.00 0.18 -0.04 1.79 1.93 1k51A1 LYS 7 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1k51A1 LYS 7 HG3 -0.01 -0.00 -0.29 -0.04 1.46 1.13 1k51A1 ALA 8 H 0.03 0.75 0.32 -0.55 8.40 8.95 1k51A1 ALA 8 HA 0.02 0.15 0.93 -0.75 4.34 4.68 1k51A1 ALA 8 HB3 0.14 -0.01 -0.02 -0.04 1.41 1.48 1k51A1 ASN 9 H -0.01 0.24 0.17 -0.55 8.53 8.38 1k51A1 ASN 9 HA -0.03 0.18 0.95 -0.75 4.76 5.11 1k51A1 ASN 9 HB2 -0.02 -0.01 0.19 -0.04 2.88 3.00 1k51A1 ASN 9 HB3 -0.03 0.03 -0.02 -0.04 2.79 2.73 1k51A1 ASN 9 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 1k51A1 ASN 9 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 1k51A1 LEU 10 H -0.09 0.89 0.33 -0.55 8.37 8.95 1k51A1 LEU 10 HA -0.23 0.12 0.84 -0.75 4.35 4.33 1k51A1 LEU 10 HB2 -0.22 -0.01 0.15 -0.04 1.64 1.52 1k51A1 LEU 10 HB3 -0.57 0.03 -0.07 -0.04 1.64 0.98 1k51A1 LEU 10 HG -0.19 0.02 -0.13 -0.04 1.64 1.30 1k51A1 LEU 10 HD13 0.06 -0.05 -0.30 -0.04 0.93 0.60 1k51A1 LEU 10 HD23 -0.12 0.00 -0.13 -0.04 0.89 0.61 1k51A1 ILE 11 H -0.26 0.23 0.15 -0.55 8.25 7.82 1k51A1 ILE 11 HA -0.23 0.21 0.94 -0.75 4.18 4.34 1k51A1 ILE 11 HB -0.08 -0.02 0.13 -0.04 1.89 1.88 1k51A1 ILE 11 HG12 -0.06 0.03 -0.18 -0.04 1.49 1.23 1k51A1 ILE 11 HG13 -0.10 -0.04 -0.29 -0.04 1.21 0.74 1k51A1 ILE 11 HG23 -0.03 0.04 -0.12 -0.04 0.93 0.78 1k51A1 ILE 11 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 1k51A1 PHE 12 H -0.09 0.67 0.19 -0.55 8.34 8.55 1k51A1 PHE 12 HA 0.02 0.22 0.73 -0.75 4.62 4.83 1k51A1 PHE 12 HB2 0.01 -0.04 0.03 -0.04 3.15 3.10 1k51A1 PHE 12 HB3 0.01 -0.06 0.11 -0.04 3.06 3.08 1k51A1 PHE 12 HD2 0.00 0.03 -0.21 -0.04 7.28 7.07 1k51A1 PHE 12 HE2 -0.03 0.02 -0.20 -0.04 7.38 7.13 1k51A1 PHE 12 HZ -0.05 -0.01 -0.13 -0.04 7.32 7.09 1k51A1 ALA 13 H 0.20 0.23 0.19 -0.55 8.40 8.47 1k51A1 ALA 13 HA 0.07 0.11 0.40 -0.75 4.34 4.17 1k51A1 ALA 13 HB3 0.07 0.03 0.13 -0.04 1.41 1.59 1k51A1 ASN 14 H 0.11 0.05 -0.22 -0.55 8.53 7.92 1k51A1 ASN 14 HA 0.04 0.19 0.60 -0.75 4.76 4.83 1k51A1 ASN 14 HB2 0.03 0.03 0.17 -0.04 2.88 3.07 1k51A1 ASN 14 HB3 0.03 0.02 0.08 -0.04 2.79 2.87 1k51A1 ASN 14 HD21 -0.00 0.00 -0.02 -0.04 7.03 6.97 1k51A1 ASN 14 HD22 0.00 0.04 0.01 -0.04 7.74 7.75 1k51A1 GLY 15 H 0.09 0.52 -0.51 -0.55 8.43 7.98 1k51A1 GLY 15 HA2 0.04 0.04 0.29 -0.51 4.01 3.88 1k51A1 GLY 15 HA3 0.04 0.12 0.65 -0.51 4.01 4.31 1k51A1 SER 16 H 0.12 -0.04 -0.40 -0.55 8.46 7.59 1k51A1 SER 16 HA 0.08 0.09 0.46 -0.75 4.49 4.37 1k51A1 SER 16 HB2 0.12 0.05 0.09 -0.04 3.95 4.17 1k51A1 SER 16 HB3 0.08 0.02 0.03 -0.04 3.93 4.03 1k51A1 THR 17 H 0.10 0.18 0.24 -0.55 8.28 8.25 1k51A1 THR 17 HA -0.04 0.29 1.05 -0.75 4.39 4.94 1k51A1 THR 17 HB -0.04 0.03 0.08 -0.04 4.32 4.35 1k51A1 THR 17 HG23 -0.01 0.01 -0.20 -0.04 1.22 0.99 1k51A1 GLN 18 H -0.06 0.61 0.36 -0.55 8.47 8.83 1k51A1 GLN 18 HA 0.08 0.09 0.72 -0.75 4.36 4.49 1k51A1 GLN 18 HB2 0.27 0.06 -0.10 -0.04 2.15 2.33 1k51A1 GLN 18 HB3 0.17 -0.03 0.01 -0.04 2.02 2.13 1k51A1 GLN 18 HG2 0.16 -0.00 -0.26 -0.04 2.40 2.25 1k51A1 GLN 18 HG3 0.12 0.01 0.07 -0.04 2.39 2.55 1k51A1 GLN 18 HE21 0.20 -0.00 -0.07 -0.04 6.97 7.06 1k51A1 GLN 18 HE22 0.34 0.00 -0.09 -0.04 7.69 7.89 1k51A1 THR 19 H 0.02 0.21 0.22 -0.55 8.28 8.19 1k51A1 THR 19 HA 0.00 0.39 1.23 -0.75 4.39 5.25 1k51A1 THR 19 HB -0.02 0.04 0.08 -0.04 4.32 4.38 1k51A1 THR 19 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.03 1k51A1 ALA 20 H -0.03 0.58 0.39 -0.55 8.40 8.79 1k51A1 ALA 20 HA -0.19 0.11 0.70 -0.75 4.34 4.20 1k51A1 ALA 20 HB3 -0.22 0.02 -0.05 -0.04 1.41 1.11 1k51A1 GLU 21 H -0.46 0.22 0.21 -0.55 8.60 8.03 1k51A1 GLU 21 HA -0.20 0.34 1.19 -0.75 4.29 4.86 1k51A1 GLU 21 HB2 -0.15 -0.03 -0.04 -0.04 2.09 1.83 1k51A1 GLU 21 HB3 -0.21 -0.02 0.07 -0.04 1.99 1.79 1k51A1 GLU 21 HG2 -0.10 0.00 -0.12 -0.04 2.34 2.08 1k51A1 GLU 21 HG3 -0.08 0.04 -0.02 -0.04 2.34 2.24 1k51A1 PHE 22 H -0.02 0.66 0.39 -0.55 8.34 8.82 1k51A1 PHE 22 HA -0.09 0.15 0.87 -0.75 4.62 4.80 1k51A1 PHE 22 HB2 -0.14 -0.05 0.03 -0.04 3.15 2.95 1k51A1 PHE 22 HB3 -0.13 0.00 0.07 -0.04 3.06 2.97 1k51A1 PHE 22 HD2 -0.12 0.00 -0.10 -0.04 7.28 7.02 1k51A1 PHE 22 HE2 -0.12 0.01 -0.13 -0.04 7.38 7.10 1k51A1 PHE 22 HZ -0.18 0.03 -0.11 -0.04 7.32 7.02 1k51A1 LYS 23 H 0.06 0.26 0.21 -0.55 8.42 8.39 1k51A1 LYS 23 HA 0.00 0.35 1.04 -0.75 4.32 4.96 1k51A1 GLY 24 H 0.00 0.52 0.31 -0.55 8.43 8.71 1k51A1 GLY 24 HA2 0.01 0.06 0.33 -0.51 4.01 3.91 1k51A1 GLY 24 HA3 0.00 0.12 0.82 -0.51 4.01 4.44 1k51A1 THR 25 H 0.02 0.11 0.17 -0.55 8.28 8.04 1k51A1 THR 25 HA 0.09 0.20 0.48 -0.75 4.39 4.41 1k51A1 THR 25 HB 0.21 -0.03 0.15 -0.04 4.32 4.61 1k51A1 THR 25 HG23 0.12 0.07 0.11 -0.04 1.22 1.47 1k51A1 PHE 26 H 0.13 0.19 0.11 -0.55 8.34 8.22 1k51A1 PHE 26 HA -0.17 0.13 0.29 -0.75 4.62 4.12 1k51A1 PHE 26 HB2 -0.57 0.06 0.07 -0.04 3.15 2.67 1k51A1 PHE 26 HB3 -0.94 -0.05 0.07 -0.04 3.06 2.10 1k51A1 PHE 26 HD2 -0.23 0.00 -0.16 -0.04 7.28 6.85 1k51A1 PHE 26 HE2 -0.00 0.05 -0.10 -0.04 7.38 7.28 1k51A1 PHE 26 HZ 0.05 0.04 -0.11 -0.04 7.32 7.26 1k51A1 GLU 27 H 0.11 0.06 -0.17 -0.55 8.60 8.05 1k51A1 GLU 27 HA -0.01 0.13 0.31 -0.75 4.29 3.96 1k51A1 GLU 27 HB2 0.03 -0.08 0.05 -0.04 2.09 2.05 1k51A1 GLU 27 HB3 0.01 0.10 -0.05 -0.04 1.99 2.00 1k51A1 GLU 27 HG2 0.02 0.08 0.01 -0.04 2.34 2.41 1k51A1 GLU 27 HG3 0.17 0.05 0.00 -0.04 2.34 2.52 1k51A1 LYS 28 H -0.03 0.01 -0.25 -0.55 8.42 7.59 1k51A1 LYS 28 HA -0.07 0.12 0.45 -0.75 4.32 4.06 1k51A1 LYS 28 HB2 -0.02 0.01 0.09 -0.04 1.87 1.91 1k51A1 LYS 28 HB3 -0.02 -0.11 0.13 -0.04 1.79 1.74 1k51A1 LYS 28 HG2 -0.04 0.07 -0.28 -0.04 1.46 1.16 1k51A1 LYS 28 HG3 -0.03 0.03 0.01 -0.04 1.46 1.42 1k51A1 LYS 28 HD2 -0.01 0.08 0.03 -0.04 1.69 1.75 1k51A1 LYS 28 HD3 -0.00 0.00 0.04 -0.04 1.68 1.68 1k51A1 LYS 28 HE2 -0.00 -0.19 0.16 -0.04 2.99 2.91 1k51A1 LYS 28 HE3 -0.00 0.24 0.21 -0.04 2.99 3.40 1k51A1 ALA 29 H -0.13 0.62 -0.25 -0.55 8.40 8.09 1k51A1 ALA 29 HA -0.12 0.05 0.23 -0.75 4.34 3.74 1k51A1 ALA 29 HB3 -0.12 -0.00 -0.27 -0.04 1.41 0.98 1k51A1 THR 30 H -0.48 0.62 -0.18 -0.55 8.28 7.70 1k51A1 THR 30 HA -0.71 0.04 0.40 -0.75 4.39 3.37 1k51A1 THR 30 HB -0.88 -0.03 -0.03 -0.04 4.32 3.34 1k51A1 THR 30 HG23 -1.09 0.01 -0.03 -0.04 1.22 0.07 1k51A1 SER 31 H -0.31 0.40 -0.33 -0.55 8.46 7.67 1k51A1 SER 31 HA -0.10 0.01 0.38 -0.75 4.49 4.02 1k51A1 SER 31 HB2 -0.12 0.12 0.19 -0.04 3.95 4.10 1k51A1 SER 31 HB3 -0.05 -0.05 0.01 -0.04 3.93 3.80 1k51A1 GLU 32 H -0.32 0.49 -0.24 -0.55 8.60 7.99 1k51A1 GLU 32 HA -0.18 0.04 0.46 -0.75 4.29 3.85 1k51A1 GLU 32 HB2 -0.40 0.12 0.12 -0.04 2.09 1.88 1k51A1 GLU 32 HB3 -0.23 -0.03 0.01 -0.04 1.99 1.70 1k51A1 GLU 32 HG2 -0.07 -0.03 0.02 -0.04 2.34 2.22 1k51A1 GLU 32 HG3 -0.12 0.15 0.05 -0.04 2.34 2.38 1k51A1 ALA 33 H -0.82 0.40 -0.23 -0.55 8.40 7.20 1k51A1 ALA 33 HA -1.08 0.03 0.37 -0.75 4.34 2.91 1k51A1 ALA 33 HB3 -0.65 0.03 0.04 -0.04 1.41 0.78 1k51A1 TYR 34 H -0.49 0.62 -0.15 -0.55 8.29 7.71 1k51A1 TYR 34 HA -0.50 0.03 0.42 -0.75 4.56 3.76 1k51A1 TYR 34 HB2 -0.01 0.10 0.10 -0.04 3.06 3.21 1k51A1 TYR 34 HB3 0.26 -0.03 -0.00 -0.04 2.98 3.16 1k51A1 TYR 34 HD2 -0.20 -0.02 -0.14 -0.04 7.15 6.74 1k51A1 TYR 34 HE2 -0.02 -0.03 -0.11 -0.04 6.85 6.65 1k51A1 ALA 35 H -0.05 0.50 -0.22 -0.55 8.40 8.09 1k51A1 ALA 35 HA 0.09 0.01 0.40 -0.75 4.34 4.09 1k51A1 ALA 35 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1k51A1 TYR 36 H -0.00 0.52 -0.26 -0.55 8.29 8.01 1k51A1 TYR 36 HA -0.01 0.01 0.39 -0.75 4.56 4.21 1k51A1 TYR 36 HB2 0.02 0.03 0.09 -0.04 3.06 3.16 1k51A1 TYR 36 HB3 -0.08 0.14 0.11 -0.04 2.98 3.10 1k51A1 TYR 36 HD2 0.08 -0.00 -0.04 -0.04 7.15 7.14 1k51A1 TYR 36 HE2 0.05 -0.01 -0.09 -0.04 6.85 6.76 1k51A1 ALA 37 H -0.21 0.51 -0.19 -0.55 8.40 7.96 1k51A1 ALA 37 HA -0.47 0.01 0.34 -0.75 4.34 3.46 1k51A1 ALA 37 HB3 -1.18 0.03 0.05 -0.04 1.41 0.27 1k51A1 ASP 38 H 0.03 0.53 -0.30 -0.55 8.40 8.11 1k51A1 ASP 38 HA 0.35 -0.00 0.41 -0.75 4.63 4.63 1k51A1 ASP 38 HB2 0.14 0.18 0.17 -0.04 2.71 3.16 1k51A1 ASP 38 HB3 0.13 -0.07 0.02 -0.04 2.70 2.75 1k51A1 THR 39 H -0.02 0.45 -0.34 -0.55 8.28 7.83 1k51A1 THR 39 HA 0.03 0.02 0.49 -0.75 4.39 4.18 1k51A1 THR 39 HB 0.04 -0.08 0.13 -0.04 4.32 4.38 1k51A1 THR 39 HG23 0.08 0.07 0.07 -0.04 1.22 1.40 1k51A1 LEU 40 H -0.06 0.47 -0.50 -0.55 8.37 7.73 1k51A1 LEU 40 HA -0.03 0.12 0.81 -0.75 4.35 4.49 1k51A1 LEU 40 HB2 -0.05 0.20 0.05 -0.04 1.64 1.80 1k51A1 LEU 40 HB3 0.04 -0.09 0.07 -0.04 1.64 1.62 1k51A1 LEU 40 HG -0.43 0.16 -0.09 -0.04 1.64 1.24 1k51A1 LEU 40 HD13 -0.15 -0.02 -0.09 -0.04 0.93 0.63 1k51A1 LEU 40 HD23 -0.09 -0.00 -0.10 -0.04 0.89 0.66 1k51A1 LYS 41 H 0.09 0.35 -0.21 -0.55 8.42 8.09 1k51A1 LYS 41 HA 0.14 0.28 0.40 -0.75 4.32 4.39 1k51A1 LYS 41 HB2 0.10 0.09 0.12 -0.04 1.87 2.14 1k51A1 LYS 41 HB3 0.08 -0.08 -0.09 -0.04 1.79 1.67 1k51A1 LYS 41 HG2 0.34 0.11 0.01 -0.04 1.46 1.88 1k51A1 LYS 41 HG3 0.35 0.10 0.07 -0.04 1.46 1.94 1k51A1 LYS 41 HD2 0.31 -0.05 0.00 -0.04 1.69 1.91 1k51A1 LYS 41 HD3 0.17 0.06 0.10 -0.04 1.68 1.96 1k51A1 LYS 41 HE2 0.03 0.00 -0.05 -0.04 2.99 2.93 1k51A1 LYS 41 HE3 -0.06 -0.06 -0.02 -0.04 2.99 2.80 1k51A1 LYS 42 H 0.04 0.20 -0.20 -0.55 8.42 7.90 1k51A1 LYS 42 HA 0.02 0.04 0.33 -0.75 4.32 3.95 1k51A1 ASP 43 H 0.00 0.14 -0.37 -0.55 8.40 7.63 1k51A1 ASP 43 HA -0.01 0.19 0.87 -0.75 4.63 4.92 1k51A1 ASP 43 HB2 -0.05 0.04 0.05 -0.04 2.71 2.71 1k51A1 ASP 43 HB3 -0.06 -0.02 0.04 -0.04 2.70 2.62 1k51A1 ASN 44 H 0.03 0.41 0.03 -0.55 8.53 8.46 1k51A1 ASN 44 HA 0.03 0.18 1.09 -0.75 4.76 5.30 1k51A1 ASN 44 HB2 0.17 0.15 -0.00 -0.04 2.88 3.15 1k51A1 ASN 44 HB3 0.24 -0.13 0.13 -0.04 2.79 3.00 1k51A1 ASN 44 HD21 -0.49 -0.03 -0.08 -0.04 7.03 6.39 1k51A1 ASN 44 HD22 -0.13 -0.09 0.02 -0.04 7.74 7.51 1k51A1 GLY 45 H 0.06 0.56 0.07 -0.55 8.43 8.57 1k51A1 GLY 45 HA2 0.04 0.00 0.33 -0.51 4.01 3.87 1k51A1 GLY 45 HA3 0.06 0.08 0.58 -0.51 4.01 4.23 1k51A1 GLU 46 H 0.02 0.06 0.16 -0.55 8.60 8.28 1k51A1 GLU 46 HA -0.05 0.03 0.48 -0.75 4.29 4.00 1k51A1 GLU 46 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.10 1k51A1 GLU 46 HB3 -0.14 0.06 -0.02 -0.04 1.99 1.85 1k51A1 GLU 46 HG2 -0.05 -0.04 0.05 -0.04 2.34 2.27 1k51A1 GLU 46 HG3 -0.08 -0.00 0.03 -0.04 2.34 2.25 1k51A1 TRP 47 H -0.46 0.13 0.19 -0.55 7.97 7.27 1k51A1 TRP 47 HA -0.02 0.24 0.97 -0.75 4.62 5.05 1k51A1 TRP 47 HB2 -0.04 0.05 0.04 -0.04 3.23 3.24 1k51A1 TRP 47 HB3 -0.02 0.10 -0.11 -0.04 3.23 3.16 1k51A1 TRP 47 HD1 -0.02 0.13 -0.10 -0.04 7.22 7.20 1k51A1 TRP 47 HE1 -0.03 -0.02 -0.20 -0.04 10.20 9.91 1k51A1 TRP 47 HE3 -0.09 0.08 -0.61 -0.04 7.59 6.93 1k51A1 TRP 47 HZ2 -0.07 0.03 -0.02 -0.04 7.44 7.34 1k51A1 TRP 47 HZ3 -0.39 -0.05 -0.17 -0.04 7.13 6.48 1k51A1 TRP 47 HH2 -0.73 -0.04 -0.05 -0.04 7.19 6.33 1k51A1 THR 48 H 0.23 0.28 0.22 -0.55 8.28 8.47 1k51A1 THR 48 HA -0.03 0.15 0.82 -0.75 4.39 4.58 1k51A1 THR 48 HB 0.01 0.01 0.07 -0.04 4.32 4.36 1k51A1 THR 48 HG23 -0.05 0.00 -0.16 -0.04 1.22 0.97 1k51A1 VAL 49 H 0.08 0.22 0.16 -0.55 8.24 8.15 1k51A1 VAL 49 HA 0.13 0.23 0.95 -0.75 4.13 4.70 1k51A1 VAL 49 HB 0.32 0.04 -0.21 -0.04 2.12 2.23 1k51A1 VAL 49 HG13 0.11 -0.01 -0.08 -0.04 0.97 0.94 1k51A1 VAL 49 HG23 0.18 -0.01 -0.15 -0.04 0.95 0.93 1k51A1 ASP 50 H 0.07 0.30 0.16 -0.55 8.40 8.38 1k51A1 ASP 50 HA -0.03 0.16 0.83 -0.75 4.63 4.83 1k51A1 ASP 50 HB2 0.04 0.02 -0.03 -0.04 2.71 2.69 1k51A1 ASP 50 HB3 0.05 0.00 0.09 -0.04 2.70 2.80 1k51A1 VAL 51 H 0.01 0.19 0.08 -0.55 8.24 7.97 1k51A1 VAL 51 HA 0.13 0.15 0.81 -0.75 4.13 4.46 1k51A1 VAL 51 HB 0.25 -0.00 0.08 -0.04 2.12 2.40 1k51A1 VAL 51 HG13 0.30 -0.01 -0.17 -0.04 0.97 1.05 1k51A1 VAL 51 HG23 0.20 0.00 -0.13 -0.04 0.95 0.98 1k51A1 ALA 52 H 0.12 0.25 0.15 -0.55 8.40 8.38 1k51A1 ALA 52 HA 0.14 0.15 0.91 -0.75 4.34 4.79 1k51A1 ALA 52 HB3 0.09 0.03 -0.02 -0.04 1.41 1.46 1k51A1 ASP 53 H 0.11 0.13 0.12 -0.55 8.40 8.21 1k51A1 ASP 53 HA 0.04 0.07 0.57 -0.75 4.63 4.55 1k51A1 ASP 53 HB2 0.00 -0.03 0.06 -0.04 2.71 2.71 1k51A1 ASP 53 HB3 0.09 0.01 0.08 -0.04 2.70 2.83 1k51A1 LYS 54 H -0.04 -0.02 0.27 -0.55 8.42 8.06 1k51A1 LYS 54 HA 0.04 0.23 0.94 -0.75 4.32 4.78 1k51A1 LYS 54 HB2 -0.00 -0.03 0.12 -0.04 1.87 1.91 1k51A1 LYS 54 HB3 0.01 -0.00 0.05 -0.04 1.79 1.81 1k51A1 LYS 54 HG2 0.04 0.13 -0.53 -0.04 1.46 1.06 1k51A1 LYS 54 HG3 0.02 -0.01 -0.02 -0.04 1.46 1.41 1k51A1 LYS 54 HD2 0.03 0.01 -0.02 -0.04 1.69 1.66 1k51A1 LYS 54 HD3 0.02 -0.04 0.01 -0.04 1.68 1.62 1k51A1 LYS 54 HE2 0.03 -0.03 0.14 -0.04 2.99 3.09 1k51A1 LYS 54 HE3 0.04 0.10 0.07 -0.04 2.99 3.16 1k51A1 ALA 55 H -0.13 0.07 0.26 -0.55 8.40 8.06 1k51A1 ALA 55 HA 0.06 0.16 0.69 -0.75 4.34 4.50 1k51A1 ALA 55 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.38 1k51A1 TYR 56 H 0.14 0.30 0.21 -0.55 8.29 8.40 1k51A1 TYR 56 HA 0.00 0.14 0.82 -0.75 4.56 4.78 1k51A1 TYR 56 HB2 -0.00 -0.01 -0.06 -0.04 3.06 2.95 1k51A1 TYR 56 HB3 -0.01 0.08 -0.05 -0.04 2.98 2.95 1k51A1 TYR 56 HD2 0.00 -0.01 -0.12 -0.04 7.15 6.99 1k51A1 TYR 56 HE2 0.02 -0.00 -0.04 -0.04 6.85 6.78 1k51A1 THR 57 H 0.11 0.24 0.19 -0.55 8.28 8.27 1k51A1 THR 57 HA 0.04 0.18 0.88 -0.75 4.39 4.73 1k51A1 THR 57 HB -0.01 -0.02 0.11 -0.04 4.32 4.35 1k51A1 THR 57 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.02 1k51A1 LEU 58 H 0.02 0.24 0.11 -0.55 8.37 8.19 1k51A1 LEU 58 HA -0.01 0.17 0.89 -0.75 4.35 4.64 1k51A1 LEU 58 HB2 0.00 -0.01 0.10 -0.04 1.64 1.70 1k51A1 LEU 58 HB3 -0.02 0.01 -0.08 -0.04 1.64 1.51 1k51A1 LEU 58 HG -0.05 0.03 -0.02 -0.04 1.64 1.57 1k51A1 LEU 58 HD13 -0.03 0.04 -0.29 -0.04 0.93 0.61 1k51A1 LEU 58 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.78 1k51A1 ASN 59 H -0.03 0.23 0.06 -0.55 8.53 8.24 1k51A1 ASN 59 HA -0.01 0.15 0.84 -0.75 4.76 4.99 1k51A1 ASN 59 HB2 -0.03 -0.00 0.16 -0.04 2.88 2.97 1k51A1 ASN 59 HB3 -0.01 0.03 -0.01 -0.04 2.79 2.75 1k51A1 ASN 59 HD21 -0.04 0.01 -0.07 -0.04 7.03 6.89 1k51A1 ASN 59 HD22 -0.05 0.01 -0.01 -0.04 7.74 7.65 1k51A1 ILE 60 H -0.01 0.25 0.05 -0.55 8.25 8.00 1k51A1 ILE 60 HA -0.11 0.14 0.81 -0.75 4.18 4.27 1k51A1 ILE 60 HB -0.00 0.00 0.12 -0.04 1.89 1.97 1k51A1 ILE 60 HG12 -0.08 0.05 -0.15 -0.04 1.49 1.27 1k51A1 ILE 60 HG13 -0.03 -0.06 -0.34 -0.04 1.21 0.74 1k51A1 ILE 60 HG23 -0.34 0.00 -0.16 -0.04 0.93 0.39 1k51A1 ILE 60 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 1k51A1 LYS 61 H -0.13 0.22 0.11 -0.55 8.42 8.07 1k51A1 LYS 61 HA 0.03 0.16 0.96 -0.75 4.32 4.71 1k51A1 LYS 61 HB2 -0.01 -0.01 -0.07 -0.04 1.87 1.73 1k51A1 LYS 61 HB3 -0.04 -0.01 0.06 -0.04 1.79 1.76 1k51A1 LYS 61 HG2 0.02 0.08 -0.25 -0.04 1.46 1.26 1k51A1 LYS 61 HG3 0.04 -0.01 0.03 -0.04 1.46 1.49 1k51A1 LYS 61 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 1k51A1 LYS 61 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.57 1k51A1 LYS 61 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 1k51A1 LYS 61 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 1k51A1 PHE 62 H 0.25 0.18 0.15 -0.55 8.34 8.37 1k51A1 PHE 62 HA -0.00 0.12 0.74 -0.75 4.62 4.71 1k51A1 PHE 62 HB2 -0.00 0.03 0.10 -0.04 3.15 3.24 1k51A1 PHE 62 HB3 -0.00 -0.08 0.01 -0.04 3.06 2.95 1k51A1 PHE 62 HD2 -0.00 -0.00 0.01 -0.04 7.28 7.24 1k51A1 PHE 62 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.32 1k51A1 PHE 62 HZ -0.00 0.01 -0.04 -0.04 7.32 7.24 1k51A1 ALA 63 H 0.09 0.13 0.15 -0.55 8.40 8.22 1k51A1 ALA 63 HA 0.05 0.15 0.58 -0.75 4.34 4.37 1k51A1 ALA 63 HB3 0.02 0.01 0.06 -0.04 1.41 1.47 1k51A1 GLY 64 H 0.12 -0.05 -0.12 -0.55 8.43 7.83 1k51A1 GLY 64 HA2 0.05 0.04 0.13 -0.51 4.01 3.71 1k51A1 GLY 64 HA3 0.04 0.22 0.38 -0.51 4.01 4.13