============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 34 0.840 8.789 7.361 -18.778 -99.200 -91.000 PHE 49 1.000 9.585 0.644 -9.961 -99.200 -91.000 PHE 62 1.000 -0.311 4.023 -8.368 -99.200 -91.000 TYR 64 0.840 1.405 14.012 -6.061 -99.200 -91.000 PHE 65 1.000 2.864 8.543 -11.633 -99.200 -91.000 HIS 73 0.900 -20.183 -10.639 -7.623 -99.200 -91.000 HIS 74 0.900 -26.429 -6.764 -6.825 -99.200 -91.000 HIS 75 0.900 -20.432 -7.041 -2.323 -99.200 -91.000 HIS 76 0.900 -29.370 -10.639 -0.871 -99.200 -91.000 HIS 77 0.900 -26.326 -14.053 -6.474 -99.200 -91.000 HIS 78 0.900 -31.371 -12.911 -9.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5pA16 MET 1 HA -0.01 -0.09 0.21 -0.75 4.52 3.88 2k5pA16 MET 1 HB2 -0.01 -0.11 -0.16 -0.04 2.15 1.83 2k5pA16 MET 1 HB3 -0.01 0.08 0.03 -0.04 2.03 2.10 2k5pA16 MET 1 HG2 -0.02 0.05 -0.00 -0.04 2.63 2.62 2k5pA16 MET 1 HG3 -0.02 -0.06 -0.30 -0.04 2.56 2.14 2k5pA16 MET 1 HE3 -0.01 0.03 -0.13 -0.04 2.10 1.96 2k5pA16 ASN 2 H -0.01 0.09 0.09 -0.55 8.53 8.15 2k5pA16 ASN 2 HA -0.01 0.24 1.01 -0.75 4.76 5.25 2k5pA16 ASN 2 HB2 -0.00 0.00 0.12 -0.04 2.88 2.96 2k5pA16 ASN 2 HB3 -0.00 0.02 -0.05 -0.04 2.79 2.72 2k5pA16 ASN 2 HD21 -0.00 -0.01 0.07 -0.04 7.03 7.04 2k5pA16 ASN 2 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.67 2k5pA16 LEU 3 H -0.01 0.63 0.30 -0.55 8.37 8.74 2k5pA16 LEU 3 HA -0.00 0.06 0.97 -0.75 4.35 4.63 2k5pA16 LEU 3 HB2 -0.02 0.01 0.09 -0.04 1.64 1.67 2k5pA16 LEU 3 HB3 -0.01 0.00 0.06 -0.04 1.64 1.65 2k5pA16 LEU 3 HG -0.02 0.04 -0.33 -0.04 1.64 1.28 2k5pA16 LEU 3 HD13 -0.03 -0.00 -0.07 -0.04 0.93 0.78 2k5pA16 LEU 3 HD23 -0.01 0.04 -0.02 -0.04 0.89 0.87 2k5pA16 THR 4 H 0.00 0.21 0.02 -0.55 8.28 7.96 2k5pA16 THR 4 HA 0.01 0.10 0.30 -0.75 4.39 4.04 2k5pA16 THR 4 HB 0.01 -0.13 0.08 -0.04 4.32 4.23 2k5pA16 THR 4 HG23 0.01 -0.02 -0.44 -0.04 1.22 0.73 2k5pA16 VAL 5 H 0.01 0.62 0.31 -0.55 8.24 8.63 2k5pA16 VAL 5 HA 0.04 0.42 0.62 -0.75 4.13 4.46 2k5pA16 VAL 5 HB 0.02 0.06 0.25 -0.04 2.12 2.41 2k5pA16 VAL 5 HG13 0.08 -0.00 0.04 -0.04 0.97 1.05 2k5pA16 VAL 5 HG23 -0.01 0.05 0.06 -0.04 0.95 1.01 2k5pA16 ASN 6 H 0.05 0.26 0.07 -0.55 8.53 8.36 2k5pA16 ASN 6 HA 0.03 0.00 0.27 -0.75 4.76 4.31 2k5pA16 ASN 6 HB2 0.03 0.20 0.02 -0.04 2.88 3.09 2k5pA16 ASN 6 HB3 0.02 0.01 0.18 -0.04 2.79 2.95 2k5pA16 ASN 6 HD21 0.04 0.00 -0.46 -0.04 7.03 6.57 2k5pA16 ASN 6 HD22 0.02 0.02 -0.07 -0.04 7.74 7.68 2k5pA16 GLY 7 H 0.02 0.12 -0.71 -0.55 8.43 7.32 2k5pA16 GLY 7 HA2 0.01 -0.03 0.16 -0.51 4.01 3.64 2k5pA16 GLY 7 HA3 0.01 0.20 0.69 -0.51 4.01 4.40 2k5pA16 LYS 8 H 0.02 0.48 -0.54 -0.55 8.42 7.82 2k5pA16 LYS 8 HA 0.01 0.21 0.79 -0.75 4.32 4.57 2k5pA16 LYS 8 HB2 0.01 0.09 0.14 -0.04 1.87 2.07 2k5pA16 LYS 8 HB3 0.01 0.02 -0.03 -0.04 1.79 1.75 2k5pA16 LYS 8 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.36 2k5pA16 LYS 8 HG3 0.01 0.02 -0.13 -0.04 1.46 1.31 2k5pA16 LYS 8 HD2 0.01 -0.15 -0.44 -0.04 1.69 1.07 2k5pA16 LYS 8 HD3 0.01 0.04 -0.03 -0.04 1.68 1.67 2k5pA16 LYS 8 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.87 2k5pA16 LYS 8 HE3 0.00 -0.02 -0.09 -0.04 2.99 2.84 2k5pA16 PRO 9 HA 0.00 -0.07 0.24 -0.51 4.44 4.10 2k5pA16 PRO 9 HB2 0.00 0.03 0.06 -0.04 2.28 2.32 2k5pA16 PRO 9 HB3 0.00 0.01 -0.04 -0.04 2.02 1.95 2k5pA16 PRO 9 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 2k5pA16 PRO 9 HG3 0.00 0.02 -0.00 -0.04 2.03 2.01 2k5pA16 PRO 9 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 2k5pA16 PRO 9 HD3 0.00 0.36 0.28 -0.04 3.65 4.25 2k5pA16 SER 10 H -0.00 0.57 0.37 -0.55 8.46 8.84 2k5pA16 SER 10 HA -0.00 0.18 0.93 -0.75 4.49 4.84 2k5pA16 SER 10 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 2k5pA16 SER 10 HB3 -0.02 0.05 0.18 -0.04 3.93 4.10 2k5pA16 THR 11 H -0.01 0.20 0.13 -0.55 8.28 8.06 2k5pA16 THR 11 HA -0.01 0.22 1.06 -0.75 4.39 4.90 2k5pA16 THR 11 HB -0.00 -0.02 0.13 -0.04 4.32 4.39 2k5pA16 THR 11 HG23 -0.00 -0.01 -0.24 -0.04 1.22 0.93 2k5pA16 VAL 12 H -0.02 0.58 0.24 -0.55 8.24 8.49 2k5pA16 VAL 12 HA -0.02 0.10 0.94 -0.75 4.13 4.40 2k5pA16 VAL 12 HB -0.03 0.03 -0.03 -0.04 2.12 2.04 2k5pA16 VAL 12 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.77 2k5pA16 VAL 12 HG23 -0.03 0.01 0.09 -0.04 0.95 0.98 2k5pA16 ASP 13 H -0.01 0.18 0.08 -0.55 8.40 8.10 2k5pA16 ASP 13 HA -0.01 0.09 0.49 -0.75 4.63 4.45 2k5pA16 ASP 13 HB2 -0.01 0.02 0.04 -0.04 2.71 2.73 2k5pA16 ASP 13 HB3 -0.01 0.01 0.09 -0.04 2.70 2.75 2k5pA16 GLY 14 H -0.01 0.14 0.16 -0.55 8.43 8.18 2k5pA16 GLY 14 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.75 2k5pA16 GLY 14 HA3 -0.01 0.16 0.68 -0.51 4.01 4.33 2k5pA16 ALA 15 H -0.01 0.25 -0.09 -0.55 8.40 8.01 2k5pA16 ALA 15 HA -0.02 0.12 0.73 -0.75 4.34 4.41 2k5pA16 ALA 15 HB3 -0.02 0.05 -0.02 -0.04 1.41 1.38 2k5pA16 GLU 16 H -0.01 0.26 -0.06 -0.55 8.60 8.25 2k5pA16 GLU 16 HA -0.01 0.13 0.80 -0.75 4.29 4.46 2k5pA16 GLU 16 HB2 -0.01 -0.02 -0.07 -0.04 2.09 1.95 2k5pA16 GLU 16 HB3 -0.01 0.03 0.15 -0.04 1.99 2.12 2k5pA16 GLU 16 HG2 -0.00 0.04 -0.09 -0.04 2.34 2.24 2k5pA16 GLU 16 HG3 -0.00 -0.02 -0.01 -0.04 2.34 2.27 2k5pA16 SER 17 H -0.01 0.20 -0.01 -0.55 8.46 8.09 2k5pA16 SER 17 HA -0.00 0.19 0.41 -0.75 4.49 4.33 2k5pA16 SER 17 HB2 -0.00 0.09 -0.09 -0.04 3.95 3.90 2k5pA16 SER 17 HB3 -0.00 -0.00 -0.00 -0.04 3.93 3.88 2k5pA16 LEU 18 H -0.01 0.34 0.09 -0.55 8.37 8.25 2k5pA16 LEU 18 HA -0.01 0.20 0.91 -0.75 4.35 4.70 2k5pA16 LEU 18 HB2 -0.02 -0.07 -0.03 -0.04 1.64 1.49 2k5pA16 LEU 18 HB3 -0.01 0.09 -0.17 -0.04 1.64 1.51 2k5pA16 LEU 18 HG -0.02 -0.05 -0.21 -0.04 1.64 1.32 2k5pA16 LEU 18 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.69 2k5pA16 LEU 18 HD23 -0.02 0.02 -0.19 -0.04 0.89 0.66 2k5pA16 ASN 19 H -0.00 0.12 0.18 -0.55 8.53 8.27 2k5pA16 ASN 19 HA 0.01 0.26 0.74 -0.75 4.76 5.01 2k5pA16 ASN 19 HB2 0.02 -0.29 0.15 -0.04 2.88 2.72 2k5pA16 ASN 19 HB3 0.04 0.27 0.38 -0.04 2.79 3.43 2k5pA16 ASN 19 HD21 0.01 -0.15 0.10 -0.04 7.03 6.96 2k5pA16 ASN 19 HD22 0.01 0.03 0.05 -0.04 7.74 7.78 2k5pA16 VAL 20 H 0.04 0.74 0.44 -0.55 8.24 8.91 2k5pA16 VAL 20 HA -0.07 0.02 0.42 -0.75 4.13 3.74 2k5pA16 VAL 20 HB 0.09 -0.07 0.22 -0.04 2.12 2.32 2k5pA16 VAL 20 HG13 -0.37 -0.00 -0.08 -0.04 0.97 0.48 2k5pA16 VAL 20 HG23 0.07 0.06 0.09 -0.04 0.95 1.13 2k5pA16 THR 21 H 0.05 0.38 -0.38 -0.55 8.28 7.78 2k5pA16 THR 21 HA -0.05 0.10 0.39 -0.75 4.39 4.08 2k5pA16 THR 21 HB 0.03 -0.04 -0.04 -0.04 4.32 4.22 2k5pA16 THR 21 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 2k5pA16 GLU 22 H -0.01 0.09 -0.25 -0.55 8.60 7.89 2k5pA16 GLU 22 HA -0.02 0.06 0.39 -0.75 4.29 3.97 2k5pA16 GLU 22 HB2 -0.02 0.07 0.07 -0.04 2.09 2.17 2k5pA16 GLU 22 HB3 -0.02 0.05 0.03 -0.04 1.99 2.01 2k5pA16 GLU 22 HG2 -0.01 0.04 0.02 -0.04 2.34 2.36 2k5pA16 GLU 22 HG3 -0.00 -0.08 0.08 -0.04 2.34 2.30 2k5pA16 LEU 23 H -0.05 0.59 -0.29 -0.55 8.37 8.07 2k5pA16 LEU 23 HA -0.06 0.03 0.37 -0.75 4.35 3.94 2k5pA16 LEU 23 HB2 -0.06 0.06 -0.00 -0.04 1.64 1.60 2k5pA16 LEU 23 HB3 -0.11 0.18 0.12 -0.04 1.64 1.79 2k5pA16 LEU 23 HG -0.07 0.00 -0.03 -0.04 1.64 1.50 2k5pA16 LEU 23 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.76 2k5pA16 LEU 23 HD23 -0.13 -0.02 -0.24 -0.04 0.89 0.46 2k5pA16 LEU 24 H -0.11 0.53 -0.21 -0.55 8.37 8.03 2k5pA16 LEU 24 HA -0.12 0.01 0.33 -0.75 4.35 3.81 2k5pA16 LEU 24 HB2 -0.08 0.20 0.12 -0.04 1.64 1.84 2k5pA16 LEU 24 HB3 -0.07 -0.04 0.05 -0.04 1.64 1.53 2k5pA16 LEU 24 HG -0.24 0.32 0.11 -0.04 1.64 1.79 2k5pA16 LEU 24 HD13 -0.28 -0.04 0.01 -0.04 0.93 0.59 2k5pA16 LEU 24 HD23 -0.15 -0.03 -0.07 -0.04 0.89 0.60 2k5pA16 SER 25 H -0.06 0.27 -0.48 -0.55 8.46 7.65 2k5pA16 SER 25 HA -0.03 0.03 0.56 -0.75 4.49 4.30 2k5pA16 SER 25 HB2 -0.02 -0.06 0.07 -0.04 3.95 3.90 2k5pA16 SER 25 HB3 -0.03 0.15 0.12 -0.04 3.93 4.14 2k5pA16 ALA 26 H -0.05 0.38 -0.09 -0.55 8.40 8.08 2k5pA16 ALA 26 HA -0.04 0.06 0.50 -0.75 4.34 4.10 2k5pA16 ALA 26 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.37 2k5pA16 LEU 27 H -0.10 0.61 -0.01 -0.55 8.37 8.33 2k5pA16 LEU 27 HA -0.11 0.05 0.50 -0.75 4.35 4.04 2k5pA16 LEU 27 HB2 -0.21 -0.06 0.02 -0.04 1.64 1.35 2k5pA16 LEU 27 HB3 -0.24 -0.00 -0.04 -0.04 1.64 1.32 2k5pA16 LEU 27 HG -0.31 0.08 -0.20 -0.04 1.64 1.16 2k5pA16 LEU 27 HD13 -0.19 -0.01 0.03 -0.04 0.93 0.72 2k5pA16 LEU 27 HD23 -0.94 -0.03 -0.10 -0.04 0.89 -0.23 2k5pA16 LYS 28 H -0.08 0.15 -0.49 -0.55 8.42 7.45 2k5pA16 LYS 28 HA -0.03 -0.01 0.36 -0.75 4.32 3.89 2k5pA16 LYS 28 HB2 -0.03 0.22 0.10 -0.04 1.87 2.12 2k5pA16 LYS 28 HB3 -0.01 -0.14 0.03 -0.04 1.79 1.64 2k5pA16 LYS 28 HG2 -0.02 0.09 -0.00 -0.04 1.46 1.49 2k5pA16 LYS 28 HG3 -0.04 0.16 -0.53 -0.04 1.46 1.01 2k5pA16 LYS 28 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.65 2k5pA16 LYS 28 HD3 -0.01 -0.12 -0.00 -0.04 1.68 1.50 2k5pA16 LYS 28 HE2 -0.02 0.09 0.03 -0.04 2.99 3.04 2k5pA16 LYS 28 HE3 -0.01 -0.11 0.02 -0.04 2.99 2.85 2k5pA16 VAL 29 H -0.00 0.31 0.16 -0.55 8.24 8.15 2k5pA16 VAL 29 HA 0.08 0.13 0.70 -0.75 4.13 4.29 2k5pA16 VAL 29 HB 0.11 0.06 -0.20 -0.04 2.12 2.04 2k5pA16 VAL 29 HG13 0.12 -0.01 -0.10 -0.04 0.97 0.93 2k5pA16 VAL 29 HG23 0.35 0.06 -0.01 -0.04 0.95 1.30 2k5pA16 ALA 30 H 0.13 0.16 0.08 -0.55 8.40 8.22 2k5pA16 ALA 30 HA 0.08 0.08 0.57 -0.75 4.34 4.32 2k5pA16 ALA 30 HB3 0.10 0.01 0.08 -0.04 1.41 1.55 2k5pA16 GLN 31 H 0.13 0.13 0.14 -0.55 8.47 8.33 2k5pA16 GLN 31 HA 0.28 -0.00 0.31 -0.75 4.36 4.20 2k5pA16 GLN 31 HB2 0.30 0.24 -0.02 -0.04 2.15 2.64 2k5pA16 GLN 31 HB3 0.35 -0.03 0.11 -0.04 2.02 2.41 2k5pA16 GLN 31 HG2 0.15 -0.01 0.00 -0.04 2.40 2.50 2k5pA16 GLN 31 HG3 0.17 -0.06 -0.27 -0.04 2.39 2.18 2k5pA16 GLN 31 HE21 0.23 0.02 -0.12 -0.04 6.97 7.05 2k5pA16 GLN 31 HE22 0.08 0.03 -0.03 -0.04 7.69 7.73 2k5pA16 ALA 32 H 0.06 0.11 -0.15 -0.55 8.40 7.87 2k5pA16 ALA 32 HA -0.04 0.16 0.22 -0.75 4.34 3.92 2k5pA16 ALA 32 HB3 -0.01 0.05 0.04 -0.04 1.41 1.44 2k5pA16 GLU 33 H -0.08 0.03 -0.25 -0.55 8.60 7.76 2k5pA16 GLU 33 HA -0.16 0.08 0.44 -0.75 4.29 3.91 2k5pA16 GLU 33 HB2 -1.00 0.00 -0.03 -0.04 2.09 1.01 2k5pA16 GLU 33 HB3 -0.59 0.02 0.08 -0.04 1.99 1.47 2k5pA16 GLU 33 HG2 -0.11 -0.08 0.02 -0.04 2.34 2.14 2k5pA16 GLU 33 HG3 -0.15 0.03 0.01 -0.04 2.34 2.20 2k5pA16 TYR 34 H -0.01 0.39 -0.57 -0.55 8.29 7.54 2k5pA16 TYR 34 HA 0.05 0.16 0.81 -0.75 4.56 4.83 2k5pA16 TYR 34 HB2 0.10 0.06 0.00 -0.04 3.06 3.18 2k5pA16 TYR 34 HB3 0.09 -0.01 0.10 -0.04 2.98 3.12 2k5pA16 TYR 34 HD2 0.05 -0.00 -0.06 -0.04 7.15 7.10 2k5pA16 TYR 34 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.78 2k5pA16 VAL 35 H -0.03 0.13 -0.08 -0.55 8.24 7.70 2k5pA16 VAL 35 HA -1.04 0.04 0.39 -0.75 4.13 2.76 2k5pA16 VAL 35 HB -0.39 0.09 -0.03 -0.04 2.12 1.75 2k5pA16 VAL 35 HG13 -0.16 0.05 0.02 -0.04 0.97 0.84 2k5pA16 VAL 35 HG23 -0.76 -0.01 -0.20 -0.04 0.95 -0.06 2k5pA16 THR 36 H -0.37 0.17 0.15 -0.55 8.28 7.68 2k5pA16 THR 36 HA 0.09 0.13 0.79 -0.75 4.39 4.65 2k5pA16 THR 36 HB 0.26 0.00 0.23 -0.04 4.32 4.76 2k5pA16 THR 36 HG23 0.10 -0.01 -0.07 -0.04 1.22 1.19 2k5pA16 VAL 37 H 0.13 0.30 0.14 -0.55 8.24 8.27 2k5pA16 VAL 37 HA 0.04 0.28 0.87 -0.75 4.13 4.56 2k5pA16 VAL 37 HB 0.04 -0.04 -0.04 -0.04 2.12 2.04 2k5pA16 VAL 37 HG13 0.02 -0.02 -0.26 -0.04 0.97 0.67 2k5pA16 VAL 37 HG23 -0.21 0.01 -0.16 -0.04 0.95 0.55 2k5pA16 GLU 38 H 0.07 0.36 0.19 -0.55 8.60 8.67 2k5pA16 GLU 38 HA 0.10 0.13 0.60 -0.75 4.29 4.36 2k5pA16 GLU 38 HB2 0.06 0.01 -0.61 -0.04 2.09 1.51 2k5pA16 GLU 38 HB3 0.08 0.06 -0.25 -0.04 1.99 1.83 2k5pA16 GLU 38 HG2 0.06 0.06 -0.10 -0.04 2.34 2.31 2k5pA16 GLU 38 HG3 0.05 -0.11 -0.21 -0.04 2.34 2.04 2k5pA16 LEU 39 H 0.06 0.58 0.24 -0.55 8.37 8.70 2k5pA16 LEU 39 HA 0.04 0.38 0.95 -0.75 4.35 4.96 2k5pA16 LEU 39 HB2 0.03 -0.06 -0.15 -0.04 1.64 1.41 2k5pA16 LEU 39 HB3 0.03 0.02 -0.18 -0.04 1.64 1.46 2k5pA16 LEU 39 HG 0.06 0.04 0.07 -0.04 1.64 1.76 2k5pA16 LEU 39 HD13 0.03 0.00 -0.08 -0.04 0.93 0.84 2k5pA16 LEU 39 HD23 0.04 0.00 -0.11 -0.04 0.89 0.78 2k5pA16 ASN 40 H 0.03 0.55 0.22 -0.55 8.53 8.78 2k5pA16 ASN 40 HA 0.02 0.02 0.39 -0.75 4.76 4.44 2k5pA16 ASN 40 HB2 0.02 0.19 -0.08 -0.04 2.88 2.97 2k5pA16 ASN 40 HB3 0.02 0.05 0.19 -0.04 2.79 3.01 2k5pA16 ASN 40 HD21 0.02 0.08 -0.09 -0.04 7.03 7.00 2k5pA16 ASN 40 HD22 0.01 0.03 0.01 -0.04 7.74 7.74 2k5pA16 GLY 41 H 0.03 0.02 -0.66 -0.55 8.43 7.27 2k5pA16 GLY 41 HA2 0.03 -0.01 0.17 -0.51 4.01 3.69 2k5pA16 GLY 41 HA3 0.02 0.17 0.66 -0.51 4.01 4.36 2k5pA16 GLU 42 H 0.04 0.40 -0.19 -0.55 8.60 8.30 2k5pA16 GLU 42 HA 0.03 0.17 0.92 -0.75 4.29 4.65 2k5pA16 GLU 42 HB2 0.02 0.04 -0.10 -0.04 2.09 2.01 2k5pA16 GLU 42 HB3 0.03 0.03 0.11 -0.04 1.99 2.13 2k5pA16 GLU 42 HG2 0.03 0.04 -0.31 -0.04 2.34 2.06 2k5pA16 GLU 42 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 2k5pA16 VAL 43 H 0.03 0.18 0.09 -0.55 8.24 8.00 2k5pA16 VAL 43 HA 0.09 0.12 0.80 -0.75 4.13 4.39 2k5pA16 VAL 43 HB 0.05 -0.01 0.00 -0.04 2.12 2.12 2k5pA16 VAL 43 HG13 0.02 -0.01 0.04 -0.04 0.97 0.98 2k5pA16 VAL 43 HG23 0.06 0.06 -0.07 -0.04 0.95 0.96 2k5pA16 LEU 44 H 0.16 0.31 0.26 -0.55 8.37 8.55 2k5pA16 LEU 44 HA -0.02 0.13 0.79 -0.75 4.35 4.49 2k5pA16 LEU 44 HB2 0.32 0.03 -0.04 -0.04 1.64 1.91 2k5pA16 LEU 44 HB3 -0.02 -0.09 -0.12 -0.04 1.64 1.37 2k5pA16 LEU 44 HG 0.14 0.03 -0.12 -0.04 1.64 1.65 2k5pA16 LEU 44 HD13 0.04 0.02 -0.25 -0.04 0.93 0.69 2k5pA16 LEU 44 HD23 0.14 -0.02 0.02 -0.04 0.89 0.99 2k5pA16 GLU 45 H -0.16 0.10 0.15 -0.55 8.60 8.15 2k5pA16 GLU 45 HA -0.28 0.23 0.65 -0.75 4.29 4.13 2k5pA16 GLU 45 HB2 -0.16 -0.10 0.15 -0.04 2.09 1.93 2k5pA16 GLU 45 HB3 -0.18 -0.07 0.15 -0.04 1.99 1.86 2k5pA16 GLU 45 HG2 -0.08 0.03 0.07 -0.04 2.34 2.32 2k5pA16 GLU 45 HG3 -0.10 0.08 0.08 -0.04 2.34 2.36 2k5pA16 ARG 46 H -0.33 0.22 0.18 -0.55 8.46 7.98 2k5pA16 ARG 46 HA -0.84 0.18 0.39 -0.75 4.34 3.31 2k5pA16 ARG 46 HB2 -0.16 -0.07 0.17 -0.04 1.90 1.81 2k5pA16 ARG 46 HB3 -0.09 0.01 0.04 -0.04 1.80 1.71 2k5pA16 ARG 46 HG2 -0.12 0.15 0.15 -0.04 1.67 1.81 2k5pA16 ARG 46 HG3 -0.01 0.06 0.05 -0.04 1.67 1.73 2k5pA16 ARG 46 HD2 -0.12 -0.11 0.13 -0.04 3.22 3.08 2k5pA16 ARG 46 HD3 -0.06 0.18 0.09 -0.04 3.22 3.39 2k5pA16 GLU 47 H -0.18 0.09 -0.12 -0.55 8.60 7.85 2k5pA16 GLU 47 HA -0.05 0.16 0.61 -0.75 4.29 4.25 2k5pA16 GLU 47 HB2 -0.04 0.06 0.04 -0.04 2.09 2.11 2k5pA16 GLU 47 HB3 -0.06 0.06 0.09 -0.04 1.99 2.03 2k5pA16 GLU 47 HG2 -0.10 -0.09 0.06 -0.04 2.34 2.17 2k5pA16 GLU 47 HG3 -0.08 0.03 -0.10 -0.04 2.34 2.15 2k5pA16 ALA 48 H -0.19 0.01 -0.31 -0.55 8.40 7.36 2k5pA16 ALA 48 HA -0.03 0.07 0.40 -0.75 4.34 4.03 2k5pA16 ALA 48 HB3 -0.10 0.05 0.11 -0.04 1.41 1.43 2k5pA16 PHE 49 H -0.21 0.40 -0.54 -0.55 8.34 7.44 2k5pA16 PHE 49 HA -0.01 0.05 0.46 -0.75 4.62 4.37 2k5pA16 PHE 49 HB2 -0.03 0.31 0.09 -0.04 3.15 3.48 2k5pA16 PHE 49 HB3 -0.02 -0.18 -0.11 -0.04 3.06 2.71 2k5pA16 PHE 49 HD2 -0.03 -0.04 -0.03 -0.04 7.28 7.13 2k5pA16 PHE 49 HE2 -0.04 0.03 -0.03 -0.04 7.38 7.30 2k5pA16 PHE 49 HZ -0.03 0.09 0.03 -0.04 7.32 7.37 2k5pA16 ASP 50 H 0.09 0.36 -0.24 -0.55 8.40 8.06 2k5pA16 ASP 50 HA 0.05 -0.03 0.67 -0.75 4.63 4.57 2k5pA16 ASP 50 HB2 0.04 -0.02 0.10 -0.04 2.71 2.79 2k5pA16 ASP 50 HB3 0.02 0.11 0.11 -0.04 2.70 2.90 2k5pA16 ALA 51 H 0.03 0.32 -0.03 -0.55 8.40 8.17 2k5pA16 ALA 51 HA 0.01 0.06 0.41 -0.75 4.34 4.06 2k5pA16 ALA 51 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 2k5pA16 THR 52 H 0.06 0.24 -0.57 -0.55 8.28 7.46 2k5pA16 THR 52 HA 0.03 0.12 0.77 -0.75 4.39 4.55 2k5pA16 THR 52 HB 0.09 -0.05 0.14 -0.04 4.32 4.46 2k5pA16 THR 52 HG23 0.04 -0.01 -0.19 -0.04 1.22 1.01 2k5pA16 THR 53 H 0.02 0.20 0.06 -0.55 8.28 8.01 2k5pA16 THR 53 HA 0.01 0.05 0.51 -0.75 4.39 4.21 2k5pA16 THR 53 HB 0.01 -0.03 0.06 -0.04 4.32 4.31 2k5pA16 THR 53 HG23 0.00 0.00 -0.41 -0.04 1.22 0.77 2k5pA16 VAL 54 H 0.00 0.43 0.29 -0.55 8.24 8.41 2k5pA16 VAL 54 HA 0.01 -0.02 0.45 -0.75 4.13 3.81 2k5pA16 VAL 54 HB -0.01 0.09 0.05 -0.04 2.12 2.20 2k5pA16 VAL 54 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 2k5pA16 VAL 54 HG23 -0.00 -0.01 -0.05 -0.04 0.95 0.84 2k5pA16 LYS 55 H 0.00 0.06 0.13 -0.55 8.42 8.06 2k5pA16 LYS 55 HA -0.00 0.20 0.86 -0.75 4.32 4.62 2k5pA16 LYS 55 HB2 0.00 0.02 -0.01 -0.04 1.87 1.83 2k5pA16 LYS 55 HB3 -0.00 -0.14 0.14 -0.04 1.79 1.75 2k5pA16 LYS 55 HG2 0.00 0.01 -0.09 -0.04 1.46 1.34 2k5pA16 LYS 55 HG3 0.00 0.14 -0.54 -0.04 1.46 1.02 2k5pA16 LYS 55 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 2k5pA16 LYS 55 HD3 0.00 0.02 -0.06 -0.04 1.68 1.60 2k5pA16 LYS 55 HE2 0.00 -0.07 -0.05 -0.04 2.99 2.84 2k5pA16 LYS 55 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2k5pA16 ASP 56 H -0.00 0.18 0.11 -0.55 8.40 8.14 2k5pA16 ASP 56 HA -0.00 0.06 0.37 -0.75 4.63 4.30 2k5pA16 ASP 56 HB2 -0.00 0.01 0.20 -0.04 2.71 2.88 2k5pA16 ASP 56 HB3 -0.00 0.04 0.24 -0.04 2.70 2.94 2k5pA16 GLY 57 H -0.00 0.41 -0.45 -0.55 8.43 7.84 2k5pA16 GLY 57 HA2 0.00 0.13 0.46 -0.51 4.01 4.09 2k5pA16 GLY 57 HA3 0.00 0.05 0.37 -0.51 4.01 3.93 2k5pA16 ASP 58 H 0.00 0.31 0.22 -0.55 8.40 8.38 2k5pA16 ASP 58 HA 0.01 0.20 0.93 -0.75 4.63 5.02 2k5pA16 ASP 58 HB2 0.00 0.04 0.14 -0.04 2.71 2.85 2k5pA16 ASP 58 HB3 0.01 -0.02 -0.04 -0.04 2.70 2.61 2k5pA16 ALA 59 H 0.01 0.22 0.12 -0.55 8.40 8.20 2k5pA16 ALA 59 HA 0.01 0.16 0.67 -0.75 4.34 4.43 2k5pA16 ALA 59 HB3 0.02 -0.00 0.18 -0.04 1.41 1.57 2k5pA16 VAL 60 H 0.02 0.36 0.14 -0.55 8.24 8.20 2k5pA16 VAL 60 HA 0.04 0.21 0.82 -0.75 4.13 4.44 2k5pA16 VAL 60 HB 0.01 -0.03 -0.04 -0.04 2.12 2.02 2k5pA16 VAL 60 HG13 -0.00 0.01 0.01 -0.04 0.97 0.95 2k5pA16 VAL 60 HG23 0.04 -0.01 -0.23 -0.04 0.95 0.71 2k5pA16 GLU 61 H 0.05 0.63 0.37 -0.55 8.60 9.11 2k5pA16 GLU 61 HA 0.07 -0.17 0.81 -0.75 4.29 4.25 2k5pA16 GLU 61 HB2 0.05 0.01 0.21 -0.04 2.09 2.33 2k5pA16 GLU 61 HB3 0.05 0.05 0.05 -0.04 1.99 2.10 2k5pA16 GLU 61 HG2 0.04 -0.15 -0.01 -0.04 2.34 2.18 2k5pA16 GLU 61 HG3 0.04 0.10 -0.00 -0.04 2.34 2.43 2k5pA16 PHE 62 H 0.18 0.21 0.17 -0.55 8.34 8.35 2k5pA16 PHE 62 HA 0.04 0.16 0.79 -0.75 4.62 4.85 2k5pA16 PHE 62 HB2 -0.01 0.01 -0.07 -0.04 3.15 3.03 2k5pA16 PHE 62 HB3 0.01 0.00 0.13 -0.04 3.06 3.16 2k5pA16 PHE 62 HD2 -0.01 -0.05 -0.17 -0.04 7.28 7.01 2k5pA16 PHE 62 HE2 -0.02 -0.01 -0.30 -0.04 7.38 7.02 2k5pA16 PHE 62 HZ 0.08 0.12 -0.12 -0.04 7.32 7.35 2k5pA16 LEU 63 H -0.18 0.39 0.20 -0.55 8.37 8.23 2k5pA16 LEU 63 HA -0.10 0.14 0.92 -0.75 4.35 4.57 2k5pA16 LEU 63 HB2 -0.24 -0.02 0.05 -0.04 1.64 1.39 2k5pA16 LEU 63 HB3 -0.04 0.02 -0.24 -0.04 1.64 1.33 2k5pA16 LEU 63 HG 0.23 0.04 -0.12 -0.04 1.64 1.75 2k5pA16 LEU 63 HD13 0.11 -0.00 -0.06 -0.04 0.93 0.93 2k5pA16 LEU 63 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.86 2k5pA16 TYR 64 H -0.28 0.17 0.16 -0.55 8.29 7.79 2k5pA16 TYR 64 HA -0.14 0.03 0.35 -0.75 4.56 4.05 2k5pA16 TYR 64 HB2 -0.13 0.22 -0.16 -0.04 3.06 2.95 2k5pA16 TYR 64 HB3 -0.34 0.02 0.20 -0.04 2.98 2.83 2k5pA16 TYR 64 HD2 -0.07 0.03 -0.05 -0.04 7.15 7.02 2k5pA16 TYR 64 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.78 2k5pA16 PHE 65 H -0.09 -0.01 -0.70 -0.55 8.34 7.00 2k5pA16 PHE 65 HA 0.00 0.23 0.73 -0.75 4.62 4.84 2k5pA16 PHE 65 HB2 -0.81 -0.03 -0.12 -0.04 3.15 2.15 2k5pA16 PHE 65 HB3 0.02 0.01 0.08 -0.04 3.06 3.13 2k5pA16 PHE 65 HD2 -0.11 0.19 -0.03 -0.04 7.28 7.30 2k5pA16 PHE 65 HE2 0.02 -0.01 0.02 -0.04 7.38 7.37 2k5pA16 PHE 65 HZ 0.03 0.11 0.03 -0.04 7.32 7.45 2k5pA16 MET 66 H 0.06 -0.02 -0.11 -0.55 8.47 7.84 2k5pA16 MET 66 HA 0.30 0.03 0.37 -0.75 4.52 4.46 2k5pA16 MET 66 HB2 0.05 0.01 0.04 -0.04 2.15 2.20 2k5pA16 MET 66 HB3 0.08 0.03 -0.02 -0.04 2.03 2.08 2k5pA16 MET 66 HG2 0.03 0.04 0.03 -0.04 2.63 2.69 2k5pA16 MET 66 HG3 0.13 0.07 0.03 -0.04 2.56 2.75 2k5pA16 MET 66 HE3 -0.06 0.03 0.13 -0.04 2.10 2.16 2k5pA16 GLY 67 H 0.13 -0.03 0.21 -0.55 8.43 8.20 2k5pA16 GLY 67 HA2 0.07 0.14 0.74 -0.51 4.01 4.45 2k5pA16 GLY 67 HA3 0.09 0.10 0.26 -0.51 4.01 3.96 2k5pA16 GLY 68 H 0.05 0.01 0.20 -0.55 8.43 8.14 2k5pA16 GLY 68 HA2 0.02 0.02 0.37 -0.51 4.01 3.91 2k5pA16 GLY 68 HA3 0.02 0.08 0.77 -0.51 4.01 4.37 2k5pA16 GLY 69 H 0.01 0.15 0.21 -0.55 8.43 8.26 2k5pA16 GLY 69 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 2k5pA16 GLY 69 HA3 0.01 0.16 0.47 -0.51 4.01 4.14 2k5pA16 LYS 70 H 0.01 0.01 -0.05 -0.55 8.42 7.83 2k5pA16 LYS 70 HA -0.00 0.19 0.89 -0.75 4.32 4.64 2k5pA16 LYS 70 HB2 0.00 -0.11 0.07 -0.04 1.87 1.79 2k5pA16 LYS 70 HB3 0.00 0.12 0.00 -0.04 1.79 1.87 2k5pA16 LYS 70 HG2 -0.01 0.07 -0.02 -0.04 1.46 1.46 2k5pA16 LYS 70 HG3 -0.01 0.10 -0.27 -0.04 1.46 1.23 2k5pA16 LYS 70 HD2 -0.00 -0.09 -0.01 -0.04 1.69 1.55 2k5pA16 LYS 70 HD3 -0.00 0.00 0.01 -0.04 1.68 1.64 2k5pA16 LYS 70 HE2 -0.04 0.06 0.02 -0.04 2.99 2.99 2k5pA16 LYS 70 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.87 2k5pA16 LEU 71 H 0.00 0.16 0.15 -0.55 8.37 8.14 2k5pA16 LEU 71 HA 0.01 0.16 0.80 -0.75 4.35 4.56 2k5pA16 LEU 71 HB2 0.01 -0.06 0.12 -0.04 1.64 1.67 2k5pA16 LEU 71 HB3 0.01 0.03 0.06 -0.04 1.64 1.69 2k5pA16 LEU 71 HG 0.00 0.03 0.09 -0.04 1.64 1.72 2k5pA16 LEU 71 HD13 0.01 -0.00 -0.25 -0.04 0.93 0.65 2k5pA16 LEU 71 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2k5pA16 GLU 72 H 0.01 0.19 0.12 -0.55 8.60 8.38 2k5pA16 GLU 72 HA 0.01 0.13 0.73 -0.75 4.29 4.41 2k5pA16 GLU 72 HB2 0.00 0.10 -0.23 -0.04 2.09 1.93 2k5pA16 GLU 72 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.90 2k5pA16 GLU 72 HG2 -0.09 0.03 -0.34 -0.04 2.34 1.90 2k5pA16 GLU 72 HG3 -0.02 0.01 0.03 -0.04 2.34 2.31 2k5pA16 HIS 73 H 0.04 0.17 0.09 -0.55 8.41 8.17 2k5pA16 HIS 73 HA -0.04 0.07 0.68 -0.75 4.63 4.59 2k5pA16 HIS 73 HB2 -0.03 0.00 0.04 -0.04 3.26 3.24 2k5pA16 HIS 73 HB3 -0.08 -0.00 0.10 -0.04 3.20 3.17 2k5pA16 HIS 73 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.91 2k5pA16 HIS 73 HE1 0.12 -0.06 -0.04 -0.04 7.75 7.72 2k5pA16 HIS 74 H -0.19 0.12 0.16 -0.55 8.41 7.95 2k5pA16 HIS 74 HA -0.25 0.02 0.39 -0.75 4.63 4.04 2k5pA16 HIS 74 HB2 -0.13 0.01 0.12 -0.04 3.26 3.21 2k5pA16 HIS 74 HB3 -0.24 -0.06 0.12 -0.04 3.20 2.98 2k5pA16 HIS 74 HD2 -0.03 -0.19 -0.44 -0.04 6.97 6.26 2k5pA16 HIS 74 HE1 0.02 -0.07 0.03 -0.04 7.75 7.69 2k5pA16 HIS 75 H -0.47 0.10 0.22 -0.55 8.41 7.72 2k5pA16 HIS 75 HA -0.12 0.05 0.65 -0.75 4.63 4.46 2k5pA16 HIS 75 HB2 -0.14 -0.00 0.14 -0.04 3.26 3.21 2k5pA16 HIS 75 HB3 -0.07 -0.03 0.05 -0.04 3.20 3.11 2k5pA16 HIS 75 HD2 0.05 -0.03 -0.03 -0.04 6.97 6.92 2k5pA16 HIS 75 HE1 0.00 -0.02 0.03 -0.04 7.75 7.71 2k5pA16 HIS 76 H 0.05 0.07 0.11 -0.55 8.41 8.10 2k5pA16 HIS 76 HA -0.16 -0.06 0.42 -0.75 4.63 4.08 2k5pA16 HIS 76 HB2 -0.06 -0.05 -0.06 -0.04 3.26 3.05 2k5pA16 HIS 76 HB3 -0.08 0.21 0.12 -0.04 3.20 3.41 2k5pA16 HIS 76 HD2 0.02 -0.00 -0.04 -0.04 6.97 6.90 2k5pA16 HIS 76 HE1 -0.02 -0.02 -0.00 -0.04 7.75 7.67 2k5pA16 HIS 77 H -0.62 0.10 0.11 -0.55 8.41 7.45 2k5pA16 HIS 77 HA -0.05 0.24 0.75 -0.75 4.63 4.82 2k5pA16 HIS 77 HB2 -0.31 -0.13 0.12 -0.04 3.26 2.90 2k5pA16 HIS 77 HB3 0.04 0.14 -0.23 -0.04 3.20 3.10 2k5pA16 HIS 77 HD2 0.02 0.13 -0.09 -0.04 6.97 6.98 2k5pA16 HIS 77 HE1 -0.03 0.02 -0.06 -0.04 7.75 7.64 2k5pA16 HIS 78 H -0.26 0.18 0.04 -0.55 8.41 7.82 2k5pA16 HIS 78 HA 0.01 0.23 0.66 -0.75 4.63 4.78 2k5pA16 HIS 78 HB2 0.02 0.03 0.07 -0.04 3.26 3.34 2k5pA16 HIS 78 HB3 0.00 0.04 0.02 -0.04 3.20 3.21 2k5pA16 HIS 78 HD2 -0.00 0.01 0.03 -0.04 6.97 6.97 2k5pA16 HIS 78 HE1 -0.06 0.02 0.02 -0.04 7.75 7.69