============================================================================= 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 6.795 9.692 -17.921 -99.200 -91.000 PHE 49 1.000 10.291 0.469 -11.131 -99.200 -91.000 PHE 62 1.000 0.703 2.519 -9.029 -99.200 -91.000 TYR 64 0.840 -4.258 7.202 -6.110 -99.200 -91.000 PHE 65 1.000 2.842 8.903 -10.348 -99.200 -91.000 HIS 73 0.900 -19.191 10.670 -0.140 -99.200 -91.000 HIS 74 0.900 -16.673 18.327 0.629 -99.200 -91.000 HIS 75 0.900 -23.658 11.376 4.207 -99.200 -91.000 HIS 76 0.900 -24.080 18.586 4.949 -99.200 -91.000 HIS 77 0.900 -21.731 10.777 11.217 -99.200 -91.000 HIS 78 0.900 -26.457 15.455 13.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5pA2 MET 1 HA -0.01 -0.17 0.22 -0.75 4.52 3.81 2k5pA2 MET 1 HB2 -0.01 -0.10 -0.32 -0.04 2.15 1.68 2k5pA2 MET 1 HB3 -0.01 -0.09 0.10 -0.04 2.03 1.99 2k5pA2 MET 1 HG2 -0.02 0.18 0.19 -0.04 2.63 2.94 2k5pA2 MET 1 HG3 -0.02 -0.03 -0.02 -0.04 2.56 2.45 2k5pA2 MET 1 HE3 -0.03 0.00 -0.05 -0.04 2.10 1.98 2k5pA2 ASN 2 H -0.01 0.02 0.10 -0.55 8.53 8.09 2k5pA2 ASN 2 HA -0.01 0.17 0.70 -0.75 4.76 4.86 2k5pA2 ASN 2 HB2 -0.01 -0.06 0.08 -0.04 2.88 2.85 2k5pA2 ASN 2 HB3 -0.01 0.00 -0.14 -0.04 2.79 2.60 2k5pA2 ASN 2 HD21 -0.01 -0.06 0.01 -0.04 7.03 6.94 2k5pA2 ASN 2 HD22 -0.01 0.05 -0.06 -0.04 7.74 7.68 2k5pA2 LEU 3 H -0.02 0.73 0.25 -0.55 8.37 8.79 2k5pA2 LEU 3 HA -0.01 0.17 1.04 -0.75 4.35 4.79 2k5pA2 LEU 3 HB2 -0.03 0.08 0.27 -0.04 1.64 1.92 2k5pA2 LEU 3 HB3 -0.02 -0.07 0.08 -0.04 1.64 1.59 2k5pA2 LEU 3 HG -0.02 0.07 -0.37 -0.04 1.64 1.27 2k5pA2 LEU 3 HD13 -0.04 -0.00 -0.05 -0.04 0.93 0.80 2k5pA2 LEU 3 HD23 -0.02 -0.04 0.07 -0.04 0.89 0.86 2k5pA2 THR 4 H -0.01 0.36 -0.05 -0.55 8.28 8.04 2k5pA2 THR 4 HA -0.01 0.14 0.23 -0.75 4.39 3.99 2k5pA2 THR 4 HB -0.00 -0.11 0.07 -0.04 4.32 4.24 2k5pA2 THR 4 HG23 -0.00 -0.02 -0.38 -0.04 1.22 0.77 2k5pA2 VAL 5 H -0.01 0.61 0.34 -0.55 8.24 8.63 2k5pA2 VAL 5 HA -0.01 0.27 0.40 -0.75 4.13 4.03 2k5pA2 VAL 5 HB -0.01 0.04 0.25 -0.04 2.12 2.35 2k5pA2 VAL 5 HG13 -0.03 -0.01 0.01 -0.04 0.97 0.90 2k5pA2 VAL 5 HG23 -0.04 0.06 0.10 -0.04 0.95 1.03 2k5pA2 ASN 6 H -0.00 0.21 0.05 -0.55 8.53 8.25 2k5pA2 ASN 6 HA -0.00 -0.01 0.30 -0.75 4.76 4.29 2k5pA2 ASN 6 HB2 0.06 0.23 -0.07 -0.04 2.88 3.05 2k5pA2 ASN 6 HB3 0.05 -0.01 0.18 -0.04 2.79 2.98 2k5pA2 ASN 6 HD21 -0.14 0.04 -0.07 -0.04 7.03 6.83 2k5pA2 ASN 6 HD22 0.14 -0.02 -0.00 -0.04 7.74 7.83 2k5pA2 GLY 7 H 0.00 0.23 -0.69 -0.55 8.43 7.42 2k5pA2 GLY 7 HA2 0.00 -0.02 0.17 -0.51 4.01 3.66 2k5pA2 GLY 7 HA3 0.01 0.20 0.72 -0.51 4.01 4.43 2k5pA2 LYS 8 H 0.01 0.49 -0.53 -0.55 8.42 7.84 2k5pA2 LYS 8 HA 0.00 0.21 0.75 -0.75 4.32 4.52 2k5pA2 LYS 8 HB2 0.02 0.09 0.11 -0.04 1.87 2.04 2k5pA2 LYS 8 HB3 0.00 0.00 -0.07 -0.04 1.79 1.68 2k5pA2 LYS 8 HG2 0.01 -0.03 -0.05 -0.04 1.46 1.35 2k5pA2 LYS 8 HG3 0.01 0.02 -0.16 -0.04 1.46 1.28 2k5pA2 LYS 8 HD2 0.03 -0.01 -0.12 -0.04 1.69 1.55 2k5pA2 LYS 8 HD3 0.03 -0.01 -0.27 -0.04 1.68 1.39 2k5pA2 LYS 8 HE2 0.06 -0.05 -0.03 -0.04 2.99 2.93 2k5pA2 LYS 8 HE3 0.10 -0.05 -0.02 -0.04 2.99 2.98 2k5pA2 PRO 9 HA -0.01 -0.06 0.19 -0.51 4.44 4.06 2k5pA2 PRO 9 HB2 -0.01 0.02 0.14 -0.04 2.28 2.39 2k5pA2 PRO 9 HB3 -0.01 0.00 -0.03 -0.04 2.02 1.95 2k5pA2 PRO 9 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 2k5pA2 PRO 9 HG3 -0.00 0.03 0.00 -0.04 2.03 2.02 2k5pA2 PRO 9 HD2 -0.01 0.08 0.16 -0.04 3.68 3.87 2k5pA2 PRO 9 HD3 -0.00 0.40 0.26 -0.04 3.65 4.27 2k5pA2 SER 10 H -0.01 0.56 0.30 -0.55 8.46 8.76 2k5pA2 SER 10 HA -0.01 0.11 0.72 -0.75 4.49 4.56 2k5pA2 SER 10 HB2 -0.02 0.06 0.42 -0.04 3.95 4.36 2k5pA2 SER 10 HB3 -0.02 -0.01 0.08 -0.04 3.93 3.94 2k5pA2 THR 11 H -0.01 0.26 0.09 -0.55 8.28 8.06 2k5pA2 THR 11 HA -0.01 0.04 0.52 -0.75 4.39 4.19 2k5pA2 THR 11 HB -0.01 0.00 0.19 -0.04 4.32 4.46 2k5pA2 THR 11 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 2k5pA2 VAL 12 H -0.02 0.50 0.37 -0.55 8.24 8.54 2k5pA2 VAL 12 HA -0.02 0.05 0.84 -0.75 4.13 4.24 2k5pA2 VAL 12 HB -0.03 0.01 0.02 -0.04 2.12 2.07 2k5pA2 VAL 12 HG13 -0.04 -0.03 -0.08 -0.04 0.97 0.78 2k5pA2 VAL 12 HG23 -0.03 0.01 0.18 -0.04 0.95 1.07 2k5pA2 ASP 13 H -0.02 0.14 0.14 -0.55 8.40 8.11 2k5pA2 ASP 13 HA -0.02 0.34 0.91 -0.75 4.63 5.11 2k5pA2 ASP 13 HB2 -0.01 0.05 -0.15 -0.04 2.71 2.56 2k5pA2 ASP 13 HB3 -0.01 -0.00 -0.01 -0.04 2.70 2.64 2k5pA2 GLY 14 H -0.01 0.15 0.10 -0.55 8.43 8.12 2k5pA2 GLY 14 HA2 -0.01 -0.00 0.33 -0.51 4.01 3.82 2k5pA2 GLY 14 HA3 -0.01 0.17 0.69 -0.51 4.01 4.35 2k5pA2 ALA 15 H -0.01 0.10 -0.35 -0.55 8.40 7.59 2k5pA2 ALA 15 HA -0.01 0.10 0.56 -0.75 4.34 4.24 2k5pA2 ALA 15 HB3 -0.02 0.05 -0.14 -0.04 1.41 1.25 2k5pA2 GLU 16 H -0.01 0.17 -0.01 -0.55 8.60 8.20 2k5pA2 GLU 16 HA -0.01 0.06 0.46 -0.75 4.29 4.05 2k5pA2 GLU 16 HB2 -0.01 0.03 0.23 -0.04 2.09 2.30 2k5pA2 GLU 16 HB3 -0.01 0.01 0.13 -0.04 1.99 2.08 2k5pA2 GLU 16 HG2 -0.01 0.01 0.02 -0.04 2.34 2.33 2k5pA2 GLU 16 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.24 2k5pA2 SER 17 H -0.01 0.45 0.34 -0.55 8.46 8.69 2k5pA2 SER 17 HA -0.01 0.13 0.54 -0.75 4.49 4.40 2k5pA2 SER 17 HB2 -0.00 -0.00 -0.03 -0.04 3.95 3.87 2k5pA2 SER 17 HB3 -0.01 -0.13 -0.04 -0.04 3.93 3.71 2k5pA2 LEU 18 H -0.01 0.66 0.36 -0.55 8.37 8.83 2k5pA2 LEU 18 HA -0.00 0.12 0.62 -0.75 4.35 4.33 2k5pA2 LEU 18 HB2 -0.01 -0.13 0.14 -0.04 1.64 1.59 2k5pA2 LEU 18 HB3 -0.01 0.14 -0.10 -0.04 1.64 1.64 2k5pA2 LEU 18 HG -0.02 -0.01 -0.20 -0.04 1.64 1.37 2k5pA2 LEU 18 HD13 -0.03 0.00 -0.17 -0.04 0.93 0.69 2k5pA2 LEU 18 HD23 -0.03 -0.00 -0.20 -0.04 0.89 0.62 2k5pA2 ASN 19 H 0.00 0.09 0.20 -0.55 8.53 8.28 2k5pA2 ASN 19 HA 0.01 0.35 1.07 -0.75 4.76 5.44 2k5pA2 ASN 19 HB2 0.04 0.22 0.36 -0.04 2.88 3.45 2k5pA2 ASN 19 HB3 0.02 0.09 0.11 -0.04 2.79 2.97 2k5pA2 ASN 19 HD21 0.02 0.15 0.09 -0.04 7.03 7.25 2k5pA2 ASN 19 HD22 0.02 0.00 0.05 -0.04 7.74 7.78 2k5pA2 VAL 20 H 0.02 0.61 0.35 -0.55 8.24 8.67 2k5pA2 VAL 20 HA -0.07 0.04 0.37 -0.75 4.13 3.72 2k5pA2 VAL 20 HB -0.09 -0.05 0.23 -0.04 2.12 2.17 2k5pA2 VAL 20 HG13 -0.58 -0.00 -0.04 -0.04 0.97 0.31 2k5pA2 VAL 20 HG23 -0.03 0.05 0.09 -0.04 0.95 1.02 2k5pA2 THR 21 H 0.04 0.23 -0.22 -0.55 8.28 7.78 2k5pA2 THR 21 HA 0.04 0.08 0.39 -0.75 4.39 4.15 2k5pA2 THR 21 HB 0.04 -0.03 0.01 -0.04 4.32 4.31 2k5pA2 THR 21 HG23 0.05 0.02 -0.07 -0.04 1.22 1.18 2k5pA2 GLU 22 H 0.01 0.09 -0.26 -0.55 8.60 7.89 2k5pA2 GLU 22 HA 0.00 0.08 0.46 -0.75 4.29 4.07 2k5pA2 GLU 22 HB2 -0.01 0.10 0.15 -0.04 2.09 2.29 2k5pA2 GLU 22 HB3 -0.01 0.07 -0.01 -0.04 1.99 2.00 2k5pA2 GLU 22 HG2 0.01 -0.09 0.06 -0.04 2.34 2.28 2k5pA2 GLU 22 HG3 0.00 0.00 0.09 -0.04 2.34 2.40 2k5pA2 LEU 23 H -0.03 0.44 -0.17 -0.55 8.37 8.07 2k5pA2 LEU 23 HA -0.07 0.05 0.36 -0.75 4.35 3.93 2k5pA2 LEU 23 HB2 -0.05 0.03 0.04 -0.04 1.64 1.62 2k5pA2 LEU 23 HB3 -0.04 0.17 0.18 -0.04 1.64 1.91 2k5pA2 LEU 23 HG -0.16 -0.01 -0.19 -0.04 1.64 1.23 2k5pA2 LEU 23 HD13 -0.14 0.00 -0.02 -0.04 0.93 0.74 2k5pA2 LEU 23 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 2k5pA2 LEU 24 H -0.01 0.57 -0.11 -0.55 8.37 8.27 2k5pA2 LEU 24 HA 0.09 -0.01 0.42 -0.75 4.35 4.10 2k5pA2 LEU 24 HB2 0.03 0.17 0.18 -0.04 1.64 1.97 2k5pA2 LEU 24 HB3 0.07 -0.01 -0.00 -0.04 1.64 1.65 2k5pA2 LEU 24 HG 0.04 -0.02 0.03 -0.04 1.64 1.65 2k5pA2 LEU 24 HD13 0.19 -0.00 -0.05 -0.04 0.93 1.03 2k5pA2 LEU 24 HD23 -0.05 0.03 -0.02 -0.04 0.89 0.81 2k5pA2 SER 25 H 0.01 0.38 -0.25 -0.55 8.46 8.06 2k5pA2 SER 25 HA 0.01 0.01 0.41 -0.75 4.49 4.16 2k5pA2 SER 25 HB2 0.01 -0.03 0.11 -0.04 3.95 4.01 2k5pA2 SER 25 HB3 -0.00 0.10 0.15 -0.04 3.93 4.13 2k5pA2 ALA 26 H -0.03 0.45 -0.27 -0.55 8.40 7.99 2k5pA2 ALA 26 HA -0.03 0.07 0.55 -0.75 4.34 4.17 2k5pA2 ALA 26 HB3 -0.06 0.00 0.06 -0.04 1.41 1.37 2k5pA2 LEU 27 H -0.10 0.52 -0.01 -0.55 8.37 8.24 2k5pA2 LEU 27 HA -0.10 0.11 0.55 -0.75 4.35 4.16 2k5pA2 LEU 27 HB2 -0.24 0.02 0.08 -0.04 1.64 1.47 2k5pA2 LEU 27 HB3 -0.20 -0.05 0.05 -0.04 1.64 1.40 2k5pA2 LEU 27 HG -0.95 -0.07 -0.03 -0.04 1.64 0.56 2k5pA2 LEU 27 HD13 -0.22 0.01 -0.01 -0.04 0.93 0.66 2k5pA2 LEU 27 HD23 -0.29 0.02 -0.06 -0.04 0.89 0.53 2k5pA2 LYS 28 H -0.01 0.18 -0.59 -0.55 8.42 7.44 2k5pA2 LYS 28 HA 0.02 0.03 0.22 -0.75 4.32 3.84 2k5pA2 LYS 28 HB2 0.01 0.13 -0.08 -0.04 1.87 1.90 2k5pA2 LYS 28 HB3 0.02 -0.09 0.13 -0.04 1.79 1.81 2k5pA2 LYS 28 HG2 -0.01 0.15 -0.35 -0.04 1.46 1.21 2k5pA2 LYS 28 HG3 0.00 -0.07 -0.07 -0.04 1.46 1.28 2k5pA2 LYS 28 HD2 0.01 -0.13 0.02 -0.04 1.69 1.55 2k5pA2 LYS 28 HD3 0.00 0.20 0.05 -0.04 1.68 1.89 2k5pA2 LYS 28 HE2 -0.01 0.09 0.07 -0.04 2.99 3.10 2k5pA2 LYS 28 HE3 -0.00 -0.11 0.02 -0.04 2.99 2.86 2k5pA2 VAL 29 H 0.07 0.32 -0.15 -0.55 8.24 7.93 2k5pA2 VAL 29 HA 0.11 0.15 0.60 -0.75 4.13 4.25 2k5pA2 VAL 29 HB 0.24 -0.05 0.06 -0.04 2.12 2.33 2k5pA2 VAL 29 HG13 0.24 -0.06 -0.18 -0.04 0.97 0.94 2k5pA2 VAL 29 HG23 0.27 0.02 -0.16 -0.04 0.95 1.05 2k5pA2 ALA 30 H 0.09 0.26 0.13 -0.55 8.40 8.34 2k5pA2 ALA 30 HA 0.07 0.10 0.37 -0.75 4.34 4.12 2k5pA2 ALA 30 HB3 0.06 0.03 0.15 -0.04 1.41 1.61 2k5pA2 GLN 31 H 0.13 0.47 -0.78 -0.55 8.47 7.73 2k5pA2 GLN 31 HA 0.29 0.21 0.83 -0.75 4.36 4.94 2k5pA2 GLN 31 HB2 0.15 0.05 -0.11 -0.04 2.15 2.20 2k5pA2 GLN 31 HB3 0.13 -0.07 0.04 -0.04 2.02 2.08 2k5pA2 GLN 31 HG2 0.05 0.06 -0.12 -0.04 2.40 2.35 2k5pA2 GLN 31 HG3 0.10 -0.08 -0.56 -0.04 2.39 1.81 2k5pA2 GLN 31 HE21 0.15 -0.08 -0.13 -0.04 6.97 6.87 2k5pA2 GLN 31 HE22 0.21 0.06 -0.09 -0.04 7.69 7.82 2k5pA2 ALA 32 H 0.07 0.26 -0.04 -0.55 8.40 8.15 2k5pA2 ALA 32 HA 0.10 0.09 0.34 -0.75 4.34 4.11 2k5pA2 ALA 32 HB3 0.06 0.04 0.07 -0.04 1.41 1.54 2k5pA2 GLU 33 H -0.15 0.05 -0.41 -0.55 8.60 7.55 2k5pA2 GLU 33 HA -0.14 0.15 0.64 -0.75 4.29 4.18 2k5pA2 GLU 33 HB2 -0.27 -0.00 0.02 -0.04 2.09 1.80 2k5pA2 GLU 33 HB3 -0.86 0.00 -0.00 -0.04 1.99 1.09 2k5pA2 GLU 33 HG2 -0.38 0.01 -0.03 -0.04 2.34 1.90 2k5pA2 GLU 33 HG3 -0.55 0.03 -0.14 -0.04 2.34 1.65 2k5pA2 TYR 34 H -0.13 0.21 -0.24 -0.55 8.29 7.58 2k5pA2 TYR 34 HA -0.08 0.19 0.69 -0.75 4.56 4.60 2k5pA2 TYR 34 HB2 -0.25 0.02 0.01 -0.04 3.06 2.79 2k5pA2 TYR 34 HB3 -0.26 0.01 0.10 -0.04 2.98 2.79 2k5pA2 TYR 34 HD2 -0.08 -0.00 -0.00 -0.04 7.15 7.03 2k5pA2 TYR 34 HE2 -0.03 0.05 -0.01 -0.04 6.85 6.81 2k5pA2 VAL 35 H 0.07 0.20 -0.23 -0.55 8.24 7.73 2k5pA2 VAL 35 HA 0.28 0.03 0.24 -0.75 4.13 3.92 2k5pA2 VAL 35 HB 0.10 0.02 -0.08 -0.04 2.12 2.11 2k5pA2 VAL 35 HG13 0.11 0.01 0.06 -0.04 0.97 1.11 2k5pA2 VAL 35 HG23 -0.16 -0.02 -0.15 -0.04 0.95 0.57 2k5pA2 THR 36 H 0.37 0.37 0.34 -0.55 8.28 8.81 2k5pA2 THR 36 HA 0.14 0.12 0.72 -0.75 4.39 4.61 2k5pA2 THR 36 HB 0.27 -0.05 0.24 -0.04 4.32 4.74 2k5pA2 THR 36 HG23 0.07 -0.01 -0.07 -0.04 1.22 1.16 2k5pA2 VAL 37 H 0.04 0.34 0.12 -0.55 8.24 8.19 2k5pA2 VAL 37 HA -0.13 0.25 0.99 -0.75 4.13 4.48 2k5pA2 VAL 37 HB -0.08 -0.04 -0.18 -0.04 2.12 1.78 2k5pA2 VAL 37 HG13 -0.32 -0.03 -0.16 -0.04 0.97 0.42 2k5pA2 VAL 37 HG23 -0.17 0.02 -0.02 -0.04 0.95 0.73 2k5pA2 GLU 38 H -0.05 0.42 0.13 -0.55 8.60 8.56 2k5pA2 GLU 38 HA 0.02 0.26 0.84 -0.75 4.29 4.66 2k5pA2 GLU 38 HB2 0.01 -0.06 -0.62 -0.04 2.09 1.38 2k5pA2 GLU 38 HB3 0.01 0.04 -0.35 -0.04 1.99 1.65 2k5pA2 GLU 38 HG2 -0.03 0.08 0.11 -0.04 2.34 2.46 2k5pA2 GLU 38 HG3 -0.01 -0.13 0.03 -0.04 2.34 2.18 2k5pA2 LEU 39 H 0.02 0.55 0.16 -0.55 8.37 8.55 2k5pA2 LEU 39 HA 0.00 0.02 0.64 -0.75 4.35 4.26 2k5pA2 LEU 39 HB2 0.02 0.10 0.14 -0.04 1.64 1.87 2k5pA2 LEU 39 HB3 0.01 0.03 -0.04 -0.04 1.64 1.60 2k5pA2 LEU 39 HG 0.01 0.07 -0.08 -0.04 1.64 1.60 2k5pA2 LEU 39 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.71 2k5pA2 LEU 39 HD23 0.00 -0.01 -0.22 -0.04 0.89 0.63 2k5pA2 ASN 40 H 0.00 0.68 0.30 -0.55 8.53 8.97 2k5pA2 ASN 40 HA 0.00 0.06 0.40 -0.75 4.76 4.46 2k5pA2 ASN 40 HB2 0.01 0.20 -0.04 -0.04 2.88 3.00 2k5pA2 ASN 40 HB3 0.00 0.03 0.22 -0.04 2.79 3.01 2k5pA2 ASN 40 HD21 0.00 0.06 0.04 -0.04 7.03 7.09 2k5pA2 ASN 40 HD22 0.00 0.03 0.06 -0.04 7.74 7.79 2k5pA2 GLY 41 H 0.00 0.14 -0.46 -0.55 8.43 7.56 2k5pA2 GLY 41 HA2 0.00 -0.01 0.20 -0.51 4.01 3.69 2k5pA2 GLY 41 HA3 0.00 0.18 0.66 -0.51 4.01 4.34 2k5pA2 GLU 42 H 0.01 0.34 -0.57 -0.55 8.60 7.83 2k5pA2 GLU 42 HA 0.01 0.15 0.89 -0.75 4.29 4.60 2k5pA2 GLU 42 HB2 0.01 0.03 -0.08 -0.04 2.09 2.01 2k5pA2 GLU 42 HB3 0.02 0.12 0.12 -0.04 1.99 2.21 2k5pA2 GLU 42 HG2 0.02 0.05 -0.28 -0.04 2.34 2.09 2k5pA2 GLU 42 HG3 0.02 -0.01 0.00 -0.04 2.34 2.31 2k5pA2 VAL 43 H 0.02 0.18 0.09 -0.55 8.24 7.98 2k5pA2 VAL 43 HA 0.04 0.13 0.62 -0.75 4.13 4.16 2k5pA2 VAL 43 HB 0.03 -0.02 0.01 -0.04 2.12 2.10 2k5pA2 VAL 43 HG13 0.03 -0.01 -0.00 -0.04 0.97 0.94 2k5pA2 VAL 43 HG23 0.06 0.05 -0.07 -0.04 0.95 0.96 2k5pA2 LEU 44 H 0.11 0.37 0.30 -0.55 8.37 8.61 2k5pA2 LEU 44 HA 0.07 0.13 0.76 -0.75 4.35 4.57 2k5pA2 LEU 44 HB2 0.26 0.03 0.05 -0.04 1.64 1.93 2k5pA2 LEU 44 HB3 0.22 -0.02 -0.06 -0.04 1.64 1.74 2k5pA2 LEU 44 HG 0.10 0.01 -0.07 -0.04 1.64 1.63 2k5pA2 LEU 44 HD13 0.06 0.02 -0.08 -0.04 0.93 0.89 2k5pA2 LEU 44 HD23 0.05 0.01 -0.01 -0.04 0.89 0.90 2k5pA2 GLU 45 H 0.03 0.12 0.16 -0.55 8.60 8.36 2k5pA2 GLU 45 HA -0.08 0.22 0.67 -0.75 4.29 4.35 2k5pA2 GLU 45 HB2 -0.05 -0.13 0.12 -0.04 2.09 1.99 2k5pA2 GLU 45 HB3 -0.10 -0.04 0.15 -0.04 1.99 1.96 2k5pA2 GLU 45 HG2 -0.03 0.04 0.05 -0.04 2.34 2.36 2k5pA2 GLU 45 HG3 -0.03 0.09 0.03 -0.04 2.34 2.39 2k5pA2 ARG 46 H -0.30 0.23 0.18 -0.55 8.46 8.02 2k5pA2 ARG 46 HA -1.88 0.16 0.43 -0.75 4.34 2.30 2k5pA2 ARG 46 HB2 -0.28 -0.04 0.15 -0.04 1.90 1.69 2k5pA2 ARG 46 HB3 -0.37 0.04 0.06 -0.04 1.80 1.50 2k5pA2 ARG 46 HG2 -0.43 0.10 0.08 -0.04 1.67 1.38 2k5pA2 ARG 46 HG3 -0.33 -0.01 0.09 -0.04 1.67 1.38 2k5pA2 ARG 46 HD2 -0.14 -0.04 0.06 -0.04 3.22 3.05 2k5pA2 ARG 46 HD3 -0.15 -0.01 0.05 -0.04 3.22 3.06 2k5pA2 GLU 47 H -0.20 0.09 -0.14 -0.55 8.60 7.80 2k5pA2 GLU 47 HA -0.08 0.15 0.62 -0.75 4.29 4.23 2k5pA2 GLU 47 HB2 -0.07 0.05 0.09 -0.04 2.09 2.11 2k5pA2 GLU 47 HB3 -0.06 -0.03 0.04 -0.04 1.99 1.90 2k5pA2 GLU 47 HG2 -0.02 0.00 -0.17 -0.04 2.34 2.11 2k5pA2 GLU 47 HG3 -0.03 0.02 0.06 -0.04 2.34 2.35 2k5pA2 ALA 48 H -0.09 0.03 -0.42 -0.55 8.40 7.37 2k5pA2 ALA 48 HA 0.04 0.10 0.36 -0.75 4.34 4.08 2k5pA2 ALA 48 HB3 0.05 0.05 0.10 -0.04 1.41 1.57 2k5pA2 PHE 49 H 0.06 0.28 -0.58 -0.55 8.34 7.54 2k5pA2 PHE 49 HA 0.01 0.05 0.45 -0.75 4.62 4.38 2k5pA2 PHE 49 HB2 0.01 0.21 0.12 -0.04 3.15 3.44 2k5pA2 PHE 49 HB3 0.02 -0.16 -0.02 -0.04 3.06 2.85 2k5pA2 PHE 49 HD2 0.01 -0.06 -0.07 -0.04 7.28 7.11 2k5pA2 PHE 49 HE2 0.00 0.11 -0.07 -0.04 7.38 7.38 2k5pA2 PHE 49 HZ 0.00 0.18 -0.00 -0.04 7.32 7.46 2k5pA2 ASP 50 H 0.13 0.31 -0.17 -0.55 8.40 8.12 2k5pA2 ASP 50 HA 0.07 0.01 0.69 -0.75 4.63 4.64 2k5pA2 ASP 50 HB2 0.04 0.13 0.08 -0.04 2.71 2.91 2k5pA2 ASP 50 HB3 0.04 0.02 0.09 -0.04 2.70 2.80 2k5pA2 ALA 51 H 0.07 0.10 -0.40 -0.55 8.40 7.62 2k5pA2 ALA 51 HA 0.03 0.15 0.63 -0.75 4.34 4.40 2k5pA2 ALA 51 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 2k5pA2 THR 52 H 0.06 0.13 -0.64 -0.55 8.28 7.29 2k5pA2 THR 52 HA 0.03 0.11 0.82 -0.75 4.39 4.60 2k5pA2 THR 52 HB 0.07 -0.02 0.13 -0.04 4.32 4.46 2k5pA2 THR 52 HG23 0.03 -0.02 -0.19 -0.04 1.22 0.99 2k5pA2 THR 53 H 0.02 0.16 0.04 -0.55 8.28 7.95 2k5pA2 THR 53 HA 0.01 0.11 0.60 -0.75 4.39 4.36 2k5pA2 THR 53 HB 0.00 0.02 -0.11 -0.04 4.32 4.20 2k5pA2 THR 53 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 2k5pA2 VAL 54 H 0.00 0.75 0.39 -0.55 8.24 8.83 2k5pA2 VAL 54 HA -0.00 0.07 0.88 -0.75 4.13 4.32 2k5pA2 VAL 54 HB -0.01 0.07 0.11 -0.04 2.12 2.24 2k5pA2 VAL 54 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 2k5pA2 VAL 54 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.75 2k5pA2 LYS 55 H -0.01 0.16 0.09 -0.55 8.42 8.12 2k5pA2 LYS 55 HA -0.01 0.19 0.85 -0.75 4.32 4.59 2k5pA2 LYS 55 HB2 -0.00 -0.10 0.13 -0.04 1.87 1.85 2k5pA2 LYS 55 HB3 -0.00 0.05 -0.26 -0.04 1.79 1.53 2k5pA2 LYS 55 HG2 -0.00 0.06 -0.30 -0.04 1.46 1.18 2k5pA2 LYS 55 HG3 -0.00 0.04 -0.11 -0.04 1.46 1.35 2k5pA2 LYS 55 HD2 0.00 -0.02 -0.34 -0.04 1.69 1.29 2k5pA2 LYS 55 HD3 -0.00 -0.17 -0.17 -0.04 1.68 1.30 2k5pA2 LYS 55 HE2 0.00 -0.01 -0.17 -0.04 2.99 2.77 2k5pA2 LYS 55 HE3 0.00 -0.00 -0.10 -0.04 2.99 2.85 2k5pA2 ASP 56 H -0.01 0.16 0.11 -0.55 8.40 8.12 2k5pA2 ASP 56 HA -0.01 0.02 0.48 -0.75 4.63 4.36 2k5pA2 ASP 56 HB2 -0.01 0.04 0.21 -0.04 2.71 2.92 2k5pA2 ASP 56 HB3 -0.01 0.04 0.26 -0.04 2.70 2.96 2k5pA2 GLY 57 H -0.01 0.62 0.60 -0.55 8.43 9.10 2k5pA2 GLY 57 HA2 -0.00 -0.03 0.25 -0.51 4.01 3.72 2k5pA2 GLY 57 HA3 -0.00 0.17 0.91 -0.51 4.01 4.58 2k5pA2 ASP 58 H -0.01 0.32 0.34 -0.55 8.40 8.51 2k5pA2 ASP 58 HA -0.00 0.16 0.71 -0.75 4.63 4.74 2k5pA2 ASP 58 HB2 -0.01 0.04 0.21 -0.04 2.71 2.91 2k5pA2 ASP 58 HB3 -0.00 -0.04 -0.01 -0.04 2.70 2.61 2k5pA2 ALA 59 H -0.00 0.24 0.14 -0.55 8.40 8.24 2k5pA2 ALA 59 HA -0.00 0.15 0.73 -0.75 4.34 4.46 2k5pA2 ALA 59 HB3 -0.00 0.02 0.21 -0.04 1.41 1.60 2k5pA2 VAL 60 H -0.01 0.42 -0.38 -0.55 8.24 7.72 2k5pA2 VAL 60 HA 0.00 0.02 0.40 -0.75 4.13 3.80 2k5pA2 VAL 60 HB -0.00 0.01 -0.06 -0.04 2.12 2.03 2k5pA2 VAL 60 HG13 -0.01 0.03 0.02 -0.04 0.97 0.96 2k5pA2 VAL 60 HG23 0.03 -0.01 -0.23 -0.04 0.95 0.70 2k5pA2 GLU 61 H -0.01 0.57 0.36 -0.55 8.60 8.97 2k5pA2 GLU 61 HA -0.02 -0.13 0.73 -0.75 4.29 4.12 2k5pA2 GLU 61 HB2 -0.03 0.08 0.37 -0.04 2.09 2.47 2k5pA2 GLU 61 HB3 -0.04 0.00 0.15 -0.04 1.99 2.06 2k5pA2 GLU 61 HG2 -0.01 -0.10 0.04 -0.04 2.34 2.23 2k5pA2 GLU 61 HG3 -0.01 0.11 0.16 -0.04 2.34 2.57 2k5pA2 PHE 62 H 0.05 0.48 0.02 -0.55 8.34 8.34 2k5pA2 PHE 62 HA -0.19 0.04 0.64 -0.75 4.62 4.35 2k5pA2 PHE 62 HB2 -0.15 -0.00 0.02 -0.04 3.15 2.97 2k5pA2 PHE 62 HB3 -0.25 0.02 0.14 -0.04 3.06 2.93 2k5pA2 PHE 62 HD2 -0.28 -0.04 -0.17 -0.04 7.28 6.75 2k5pA2 PHE 62 HE2 -0.10 -0.01 -0.13 -0.04 7.38 7.10 2k5pA2 PHE 62 HZ -0.01 -0.04 -0.09 -0.04 7.32 7.14 2k5pA2 LEU 63 H -0.53 0.27 0.17 -0.55 8.37 7.73 2k5pA2 LEU 63 HA -0.32 0.02 0.31 -0.75 4.35 3.60 2k5pA2 LEU 63 HB2 -0.67 0.14 0.19 -0.04 1.64 1.27 2k5pA2 LEU 63 HB3 -0.33 -0.20 0.11 -0.04 1.64 1.18 2k5pA2 LEU 63 HG -0.20 0.18 0.20 -0.04 1.64 1.79 2k5pA2 LEU 63 HD13 -0.04 0.03 0.06 -0.04 0.93 0.94 2k5pA2 LEU 63 HD23 -0.09 -0.03 -0.03 -0.04 0.89 0.70 2k5pA2 TYR 64 H -0.14 0.18 0.20 -0.55 8.29 7.98 2k5pA2 TYR 64 HA -0.19 0.23 0.64 -0.75 4.56 4.49 2k5pA2 TYR 64 HB2 -0.05 -0.04 0.12 -0.04 3.06 3.04 2k5pA2 TYR 64 HB3 -0.00 -0.06 0.19 -0.04 2.98 3.06 2k5pA2 TYR 64 HD2 0.00 -0.03 0.04 -0.04 7.15 7.12 2k5pA2 TYR 64 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 2k5pA2 PHE 65 H -0.37 0.03 -0.38 -0.55 8.34 7.06 2k5pA2 PHE 65 HA 0.00 0.07 0.24 -0.75 4.62 4.18 2k5pA2 PHE 65 HB2 0.02 0.14 -0.07 -0.04 3.15 3.20 2k5pA2 PHE 65 HB3 -0.00 0.03 0.13 -0.04 3.06 3.17 2k5pA2 PHE 65 HD2 -0.02 0.01 -0.11 -0.04 7.28 7.12 2k5pA2 PHE 65 HE2 -0.09 -0.09 0.03 -0.04 7.38 7.19 2k5pA2 PHE 65 HZ -0.23 -0.14 -0.06 -0.04 7.32 6.85 2k5pA2 MET 66 H 0.09 -0.04 -0.38 -0.55 8.47 7.59 2k5pA2 MET 66 HA 0.06 0.02 0.24 -0.75 4.52 4.08 2k5pA2 MET 66 HB2 0.07 0.17 -0.14 -0.04 2.15 2.22 2k5pA2 MET 66 HB3 0.04 0.03 0.20 -0.04 2.03 2.27 2k5pA2 MET 66 HG2 0.04 0.04 -0.02 -0.04 2.63 2.64 2k5pA2 MET 66 HG3 0.04 0.02 0.04 -0.04 2.56 2.61 2k5pA2 MET 66 HE3 0.07 0.06 -0.18 -0.04 2.10 2.02 2k5pA2 GLY 67 H 0.15 0.28 -0.47 -0.55 8.43 7.84 2k5pA2 GLY 67 HA2 0.05 0.19 0.81 -0.51 4.01 4.55 2k5pA2 GLY 67 HA3 0.09 0.02 0.24 -0.51 4.01 3.85 2k5pA2 GLY 68 H 0.10 -0.03 -0.01 -0.55 8.43 7.95 2k5pA2 GLY 68 HA2 0.03 0.10 0.57 -0.51 4.01 4.21 2k5pA2 GLY 68 HA3 -0.01 -0.01 0.28 -0.51 4.01 3.76 2k5pA2 GLY 69 H -0.02 0.15 0.10 -0.55 8.43 8.11 2k5pA2 GLY 69 HA2 -0.02 0.13 0.29 -0.51 4.01 3.90 2k5pA2 GLY 69 HA3 -0.02 0.02 0.34 -0.51 4.01 3.84 2k5pA2 LYS 70 H -0.07 0.50 0.20 -0.55 8.42 8.50 2k5pA2 LYS 70 HA -0.09 0.09 0.70 -0.75 4.32 4.27 2k5pA2 LYS 70 HB2 -0.09 0.00 -0.03 -0.04 1.87 1.71 2k5pA2 LYS 70 HB3 -0.19 -0.02 0.00 -0.04 1.79 1.54 2k5pA2 LYS 70 HG2 -0.10 -0.05 0.02 -0.04 1.46 1.29 2k5pA2 LYS 70 HG3 -0.08 0.17 0.16 -0.04 1.46 1.67 2k5pA2 LYS 70 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.64 2k5pA2 LYS 70 HD3 -0.04 -0.02 -0.10 -0.04 1.68 1.48 2k5pA2 LYS 70 HE2 -0.02 0.05 0.03 -0.04 2.99 3.01 2k5pA2 LYS 70 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2k5pA2 LEU 71 H -0.04 0.19 0.14 -0.55 8.37 8.11 2k5pA2 LEU 71 HA -0.01 0.15 0.90 -0.75 4.35 4.63 2k5pA2 LEU 71 HB2 -0.01 -0.02 -0.01 -0.04 1.64 1.56 2k5pA2 LEU 71 HB3 0.02 0.07 -0.04 -0.04 1.64 1.64 2k5pA2 LEU 71 HG -0.01 0.10 -0.36 -0.04 1.64 1.33 2k5pA2 LEU 71 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 2k5pA2 LEU 71 HD23 0.01 0.05 -0.17 -0.04 0.89 0.73 2k5pA2 GLU 72 H -0.07 0.15 0.10 -0.55 8.60 8.24 2k5pA2 GLU 72 HA -0.13 0.06 0.64 -0.75 4.29 4.10 2k5pA2 GLU 72 HB2 -0.62 0.04 0.13 -0.04 2.09 1.60 2k5pA2 GLU 72 HB3 -0.45 -0.06 0.04 -0.04 1.99 1.48 2k5pA2 GLU 72 HG2 -0.10 0.03 0.03 -0.04 2.34 2.26 2k5pA2 GLU 72 HG3 -0.10 0.02 0.03 -0.04 2.34 2.25 2k5pA2 HIS 73 H -0.03 0.13 0.19 -0.55 8.41 8.16 2k5pA2 HIS 73 HA -0.03 0.15 0.19 -0.75 4.63 4.18 2k5pA2 HIS 73 HB2 -0.06 0.05 0.15 -0.04 3.26 3.37 2k5pA2 HIS 73 HB3 -0.03 -0.08 0.06 -0.04 3.20 3.11 2k5pA2 HIS 73 HD2 -0.03 0.03 0.02 -0.04 6.97 6.95 2k5pA2 HIS 73 HE1 -0.04 0.00 0.01 -0.04 7.75 7.68 2k5pA2 HIS 74 H -0.16 -0.00 -0.27 -0.55 8.41 7.44 2k5pA2 HIS 74 HA -0.00 -0.00 0.18 -0.75 4.63 4.05 2k5pA2 HIS 74 HB2 -0.10 0.20 -0.29 -0.04 3.26 3.04 2k5pA2 HIS 74 HB3 -0.10 -0.04 0.12 -0.04 3.20 3.13 2k5pA2 HIS 74 HD2 0.00 -0.02 -0.02 -0.04 6.97 6.89 2k5pA2 HIS 74 HE1 -0.02 -0.05 0.02 -0.04 7.75 7.65 2k5pA2 HIS 75 H 0.21 -0.06 -0.56 -0.55 8.41 7.45 2k5pA2 HIS 75 HA -0.04 0.07 0.50 -0.75 4.63 4.40 2k5pA2 HIS 75 HB2 0.30 0.03 0.01 -0.04 3.26 3.57 2k5pA2 HIS 75 HB3 0.09 -0.06 0.04 -0.04 3.20 3.22 2k5pA2 HIS 75 HD2 0.08 -0.06 -0.21 -0.04 6.97 6.73 2k5pA2 HIS 75 HE1 0.07 -0.03 0.00 -0.04 7.75 7.75 2k5pA2 HIS 76 H -0.44 0.12 0.21 -0.55 8.41 7.76 2k5pA2 HIS 76 HA -0.03 0.02 0.36 -0.75 4.63 4.23 2k5pA2 HIS 76 HB2 -0.15 -0.02 0.15 -0.04 3.26 3.20 2k5pA2 HIS 76 HB3 -0.08 -0.01 -0.00 -0.04 3.20 3.06 2k5pA2 HIS 76 HD2 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2k5pA2 HIS 76 HE1 -0.03 -0.02 0.03 -0.04 7.75 7.69 2k5pA2 HIS 77 H 0.13 0.20 0.19 -0.55 8.41 8.38 2k5pA2 HIS 77 HA 0.11 0.09 0.72 -0.75 4.63 4.79 2k5pA2 HIS 77 HB2 0.16 0.11 -0.31 -0.04 3.26 3.19 2k5pA2 HIS 77 HB3 0.09 -0.01 -0.01 -0.04 3.20 3.22 2k5pA2 HIS 77 HD2 0.14 0.02 0.03 -0.04 6.97 7.11 2k5pA2 HIS 77 HE1 0.06 0.00 -0.04 -0.04 7.75 7.72 2k5pA2 HIS 78 H -0.25 0.17 0.04 -0.55 8.41 7.82 2k5pA2 HIS 78 HA -0.09 0.16 0.39 -0.75 4.63 4.34 2k5pA2 HIS 78 HB2 -0.24 0.01 0.10 -0.04 3.26 3.09 2k5pA2 HIS 78 HB3 -0.11 0.03 0.07 -0.04 3.20 3.15 2k5pA2 HIS 78 HD2 -0.09 -0.01 -0.04 -0.04 6.97 6.78 2k5pA2 HIS 78 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.65