============================================================================= 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 9.766 8.652 -19.185 -99.200 -91.000 PHE 49 1.000 10.447 0.823 -10.943 -99.200 -91.000 PHE 62 1.000 0.789 3.978 -9.463 -99.200 -91.000 TYR 64 0.840 -2.247 11.826 -6.853 -99.200 -91.000 PHE 65 1.000 5.498 11.068 -10.685 -99.200 -91.000 HIS 73 0.900 -2.860 19.033 -29.334 -99.200 -91.000 HIS 74 0.900 -10.410 16.003 -27.496 -99.200 -91.000 HIS 75 0.900 -5.320 9.624 -33.470 -99.200 -91.000 HIS 76 0.900 -13.746 13.698 -35.449 -99.200 -91.000 HIS 77 0.900 -8.563 11.537 -40.928 -99.200 -91.000 HIS 78 0.900 -14.978 14.086 -40.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5pA1 MET 1 HA 0.00 -0.16 0.27 -0.75 4.52 3.87 2k5pA1 MET 1 HB2 0.01 -0.17 -0.06 -0.04 2.15 1.89 2k5pA1 MET 1 HB3 0.00 0.09 0.12 -0.04 2.03 2.20 2k5pA1 MET 1 HG2 0.00 0.16 0.06 -0.04 2.63 2.81 2k5pA1 MET 1 HG3 0.01 -0.09 -0.23 -0.04 2.56 2.21 2k5pA1 MET 1 HE3 0.01 -0.01 -0.14 -0.04 2.10 1.92 2k5pA1 ASN 2 H 0.01 0.03 0.17 -0.55 8.53 8.19 2k5pA1 ASN 2 HA 0.00 0.14 0.67 -0.75 4.76 4.81 2k5pA1 ASN 2 HB2 0.01 -0.15 0.21 -0.04 2.88 2.90 2k5pA1 ASN 2 HB3 0.01 0.11 0.03 -0.04 2.79 2.89 2k5pA1 ASN 2 HD21 0.00 -0.08 0.12 -0.04 7.03 7.03 2k5pA1 ASN 2 HD22 0.00 0.04 0.02 -0.04 7.74 7.76 2k5pA1 LEU 3 H 0.01 0.70 0.36 -0.55 8.37 8.88 2k5pA1 LEU 3 HA 0.02 0.22 0.92 -0.75 4.35 4.75 2k5pA1 LEU 3 HB2 0.01 -0.01 0.03 -0.04 1.64 1.63 2k5pA1 LEU 3 HB3 0.02 -0.12 -0.10 -0.04 1.64 1.40 2k5pA1 LEU 3 HG 0.01 0.08 -0.61 -0.04 1.64 1.08 2k5pA1 LEU 3 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.74 2k5pA1 LEU 3 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 2k5pA1 THR 4 H 0.02 0.67 0.35 -0.55 8.28 8.77 2k5pA1 THR 4 HA 0.02 0.41 0.72 -0.75 4.39 4.79 2k5pA1 THR 4 HB 0.02 -0.07 0.14 -0.04 4.32 4.38 2k5pA1 THR 4 HG23 0.02 -0.05 -0.32 -0.04 1.22 0.83 2k5pA1 VAL 5 H 0.03 0.56 0.36 -0.55 8.24 8.64 2k5pA1 VAL 5 HA 0.06 0.37 0.84 -0.75 4.13 4.65 2k5pA1 VAL 5 HB 0.03 -0.01 0.25 -0.04 2.12 2.35 2k5pA1 VAL 5 HG13 0.08 0.03 0.02 -0.04 0.97 1.05 2k5pA1 VAL 5 HG23 0.02 0.06 -0.01 -0.04 0.95 0.98 2k5pA1 ASN 6 H 0.07 0.24 0.07 -0.55 8.53 8.36 2k5pA1 ASN 6 HA 0.07 -0.00 0.28 -0.75 4.76 4.35 2k5pA1 ASN 6 HB2 0.08 0.21 -0.08 -0.04 2.88 3.06 2k5pA1 ASN 6 HB3 0.09 0.02 0.20 -0.04 2.79 3.06 2k5pA1 ASN 6 HD21 0.16 0.03 -0.01 -0.04 7.03 7.17 2k5pA1 ASN 6 HD22 0.25 0.47 0.15 -0.04 7.74 8.57 2k5pA1 GLY 7 H 0.04 0.07 -0.46 -0.55 8.43 7.54 2k5pA1 GLY 7 HA2 0.03 -0.02 0.16 -0.51 4.01 3.67 2k5pA1 GLY 7 HA3 0.03 0.17 0.59 -0.51 4.01 4.29 2k5pA1 LYS 8 H 0.03 0.30 -0.61 -0.55 8.42 7.59 2k5pA1 LYS 8 HA 0.02 0.20 0.72 -0.75 4.32 4.50 2k5pA1 LYS 8 HB2 0.02 -0.01 0.27 -0.04 1.87 2.10 2k5pA1 LYS 8 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 2k5pA1 LYS 8 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.37 2k5pA1 LYS 8 HG3 0.03 0.10 -0.08 -0.04 1.46 1.47 2k5pA1 LYS 8 HD2 0.02 -0.02 0.01 -0.04 1.69 1.65 2k5pA1 LYS 8 HD3 0.02 0.02 0.06 -0.04 1.68 1.75 2k5pA1 LYS 8 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2k5pA1 LYS 8 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 2k5pA1 PRO 9 HA 0.01 0.03 0.38 -0.51 4.44 4.35 2k5pA1 PRO 9 HB2 0.01 0.02 0.19 -0.04 2.28 2.46 2k5pA1 PRO 9 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 2k5pA1 PRO 9 HG2 0.01 0.02 0.09 -0.04 2.03 2.10 2k5pA1 PRO 9 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 2k5pA1 PRO 9 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 2k5pA1 PRO 9 HD3 0.01 0.33 0.21 -0.04 3.65 4.16 2k5pA1 SER 10 H 0.01 0.57 0.18 -0.55 8.46 8.67 2k5pA1 SER 10 HA 0.00 0.16 0.69 -0.75 4.49 4.58 2k5pA1 SER 10 HB2 0.00 -0.03 -0.04 -0.04 3.95 3.83 2k5pA1 SER 10 HB3 0.00 0.09 0.09 -0.04 3.93 4.08 2k5pA1 THR 11 H -0.00 0.22 0.15 -0.55 8.28 8.10 2k5pA1 THR 11 HA 0.00 0.10 0.76 -0.75 4.39 4.50 2k5pA1 THR 11 HB 0.00 -0.03 -0.18 -0.04 4.32 4.07 2k5pA1 THR 11 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.08 2k5pA1 VAL 12 H -0.00 0.53 0.15 -0.55 8.24 8.37 2k5pA1 VAL 12 HA -0.01 0.03 0.80 -0.75 4.13 4.19 2k5pA1 VAL 12 HB -0.01 -0.01 -0.09 -0.04 2.12 1.97 2k5pA1 VAL 12 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 2k5pA1 VAL 12 HG23 -0.00 0.07 -0.00 -0.04 0.95 0.98 2k5pA1 ASP 13 H -0.01 0.11 0.08 -0.55 8.40 8.04 2k5pA1 ASP 13 HA -0.00 -0.01 0.24 -0.75 4.63 4.10 2k5pA1 ASP 13 HB2 -0.01 0.02 0.12 -0.04 2.71 2.81 2k5pA1 ASP 13 HB3 -0.01 -0.02 0.15 -0.04 2.70 2.78 2k5pA1 GLY 14 H -0.00 0.08 0.16 -0.55 8.43 8.13 2k5pA1 GLY 14 HA2 -0.00 -0.03 0.35 -0.51 4.01 3.81 2k5pA1 GLY 14 HA3 -0.00 -0.07 0.54 -0.51 4.01 3.96 2k5pA1 ALA 15 H -0.00 0.10 0.15 -0.55 8.40 8.10 2k5pA1 ALA 15 HA -0.00 -0.06 0.29 -0.75 4.34 3.82 2k5pA1 ALA 15 HB3 -0.00 0.07 -0.08 -0.04 1.41 1.36 2k5pA1 GLU 16 H 0.00 0.09 -0.00 -0.55 8.60 8.15 2k5pA1 GLU 16 HA 0.00 0.10 0.53 -0.75 4.29 4.17 2k5pA1 GLU 16 HB2 0.00 -0.03 0.07 -0.04 2.09 2.09 2k5pA1 GLU 16 HB3 0.00 0.00 0.21 -0.04 1.99 2.16 2k5pA1 GLU 16 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 2k5pA1 GLU 16 HG3 0.00 0.00 0.00 -0.04 2.34 2.31 2k5pA1 SER 17 H 0.01 0.41 0.15 -0.55 8.46 8.48 2k5pA1 SER 17 HA 0.01 0.07 0.43 -0.75 4.49 4.24 2k5pA1 SER 17 HB2 0.01 -0.00 -0.03 -0.04 3.95 3.88 2k5pA1 SER 17 HB3 0.01 -0.06 -0.11 -0.04 3.93 3.73 2k5pA1 LEU 18 H 0.01 0.43 0.15 -0.55 8.37 8.42 2k5pA1 LEU 18 HA 0.01 0.13 0.90 -0.75 4.35 4.64 2k5pA1 LEU 18 HB2 0.01 0.01 -0.05 -0.04 1.64 1.58 2k5pA1 LEU 18 HB3 0.01 -0.06 -0.11 -0.04 1.64 1.45 2k5pA1 LEU 18 HG 0.01 -0.04 -0.56 -0.04 1.64 1.00 2k5pA1 LEU 18 HD13 0.00 0.01 -0.17 -0.04 0.93 0.73 2k5pA1 LEU 18 HD23 0.01 0.06 -0.11 -0.04 0.89 0.80 2k5pA1 ASN 19 H 0.03 0.12 0.15 -0.55 8.53 8.29 2k5pA1 ASN 19 HA 0.04 0.03 0.91 -0.75 4.76 4.99 2k5pA1 ASN 19 HB2 0.05 0.29 0.08 -0.04 2.88 3.26 2k5pA1 ASN 19 HB3 0.03 0.04 0.05 -0.04 2.79 2.87 2k5pA1 ASN 19 HD21 0.05 0.39 0.23 -0.04 7.03 7.66 2k5pA1 ASN 19 HD22 0.05 -0.08 0.01 -0.04 7.74 7.67 2k5pA1 VAL 20 H 0.08 0.72 0.32 -0.55 8.24 8.81 2k5pA1 VAL 20 HA 0.11 0.03 0.34 -0.75 4.13 3.85 2k5pA1 VAL 20 HB 0.25 0.01 0.21 -0.04 2.12 2.56 2k5pA1 VAL 20 HG13 0.32 -0.01 -0.10 -0.04 0.97 1.13 2k5pA1 VAL 20 HG23 0.08 0.08 0.05 -0.04 0.95 1.12 2k5pA1 THR 21 H 0.13 0.50 -0.19 -0.55 8.28 8.18 2k5pA1 THR 21 HA 0.01 0.07 0.38 -0.75 4.39 4.10 2k5pA1 THR 21 HB 0.05 -0.00 -0.04 -0.04 4.32 4.29 2k5pA1 THR 21 HG23 0.01 0.02 -0.12 -0.04 1.22 1.08 2k5pA1 GLU 22 H 0.04 0.14 -0.29 -0.55 8.60 7.94 2k5pA1 GLU 22 HA 0.01 0.06 0.45 -0.75 4.29 4.05 2k5pA1 GLU 22 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 2k5pA1 GLU 22 HB3 0.01 0.05 -0.05 -0.04 1.99 1.96 2k5pA1 GLU 22 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 2k5pA1 GLU 22 HG3 0.01 0.08 0.06 -0.04 2.34 2.45 2k5pA1 LEU 23 H 0.04 0.48 -0.29 -0.55 8.37 8.05 2k5pA1 LEU 23 HA -0.00 0.07 0.51 -0.75 4.35 4.17 2k5pA1 LEU 23 HB2 0.08 0.13 0.07 -0.04 1.64 1.88 2k5pA1 LEU 23 HB3 0.05 -0.04 -0.05 -0.04 1.64 1.56 2k5pA1 LEU 23 HG 0.05 0.21 -0.26 -0.04 1.64 1.60 2k5pA1 LEU 23 HD13 0.06 -0.03 -0.13 -0.04 0.93 0.79 2k5pA1 LEU 23 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.72 2k5pA1 LEU 24 H 0.04 0.55 -0.19 -0.55 8.37 8.22 2k5pA1 LEU 24 HA 0.09 0.03 0.37 -0.75 4.35 4.10 2k5pA1 LEU 24 HB2 -0.03 0.20 0.15 -0.04 1.64 1.92 2k5pA1 LEU 24 HB3 0.01 -0.07 0.00 -0.04 1.64 1.54 2k5pA1 LEU 24 HG 0.03 0.35 0.02 -0.04 1.64 1.99 2k5pA1 LEU 24 HD13 -0.54 -0.03 -0.06 -0.04 0.93 0.26 2k5pA1 LEU 24 HD23 0.17 -0.03 -0.12 -0.04 0.89 0.88 2k5pA1 SER 25 H -0.01 0.38 -0.23 -0.55 8.46 8.05 2k5pA1 SER 25 HA -0.02 0.06 0.58 -0.75 4.49 4.36 2k5pA1 SER 25 HB2 -0.02 -0.00 0.03 -0.04 3.95 3.92 2k5pA1 SER 25 HB3 -0.01 -0.00 0.08 -0.04 3.93 3.95 2k5pA1 ALA 26 H -0.03 0.53 -0.15 -0.55 8.40 8.20 2k5pA1 ALA 26 HA -0.04 0.02 0.41 -0.75 4.34 3.98 2k5pA1 ALA 26 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 2k5pA1 LEU 27 H -0.13 0.52 -0.20 -0.55 8.37 8.01 2k5pA1 LEU 27 HA -0.19 0.07 0.58 -0.75 4.35 4.06 2k5pA1 LEU 27 HB2 -0.63 0.02 -0.05 -0.04 1.64 0.94 2k5pA1 LEU 27 HB3 -0.73 -0.04 -0.01 -0.04 1.64 0.82 2k5pA1 LEU 27 HG -0.17 0.08 0.00 -0.04 1.64 1.52 2k5pA1 LEU 27 HD13 -0.26 -0.03 -0.10 -0.04 0.93 0.50 2k5pA1 LEU 27 HD23 -0.15 -0.00 -0.06 -0.04 0.89 0.63 2k5pA1 LYS 28 H -0.11 -0.02 -0.76 -0.55 8.42 6.97 2k5pA1 LYS 28 HA -0.04 -0.00 0.39 -0.75 4.32 3.92 2k5pA1 LYS 28 HB2 -0.05 0.10 -0.23 -0.04 1.87 1.64 2k5pA1 LYS 28 HB3 -0.06 0.11 0.06 -0.04 1.79 1.85 2k5pA1 LYS 28 HG2 -0.02 -0.06 -0.03 -0.04 1.46 1.30 2k5pA1 LYS 28 HG3 -0.01 -0.08 -0.13 -0.04 1.46 1.19 2k5pA1 LYS 28 HD2 -0.02 0.04 0.02 -0.04 1.69 1.69 2k5pA1 LYS 28 HD3 -0.02 0.03 0.01 -0.04 1.68 1.67 2k5pA1 LYS 28 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.86 2k5pA1 LYS 28 HE3 -0.01 -0.03 -0.11 -0.04 2.99 2.81 2k5pA1 VAL 29 H 0.02 0.40 0.12 -0.55 8.24 8.23 2k5pA1 VAL 29 HA 0.15 0.17 0.82 -0.75 4.13 4.52 2k5pA1 VAL 29 HB 0.49 0.06 -0.03 -0.04 2.12 2.59 2k5pA1 VAL 29 HG13 0.06 0.01 -0.16 -0.04 0.97 0.84 2k5pA1 VAL 29 HG23 0.09 -0.05 -0.14 -0.04 0.95 0.82 2k5pA1 ALA 30 H 0.05 0.16 0.09 -0.55 8.40 8.15 2k5pA1 ALA 30 HA 0.02 0.18 0.58 -0.75 4.34 4.36 2k5pA1 ALA 30 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 2k5pA1 GLN 31 H 0.02 0.12 -0.03 -0.55 8.47 8.04 2k5pA1 GLN 31 HA 0.12 0.16 0.72 -0.75 4.36 4.62 2k5pA1 GLN 31 HB2 0.04 0.06 0.10 -0.04 2.15 2.30 2k5pA1 GLN 31 HB3 0.28 -0.07 0.06 -0.04 2.02 2.25 2k5pA1 GLN 31 HG2 -0.03 -0.01 -0.02 -0.04 2.40 2.30 2k5pA1 GLN 31 HG3 -0.10 0.07 -0.01 -0.04 2.39 2.31 2k5pA1 GLN 31 HE21 -0.06 0.02 -0.06 -0.04 6.97 6.83 2k5pA1 GLN 31 HE22 -0.05 0.02 -0.05 -0.04 7.69 7.58 2k5pA1 ALA 32 H 0.04 0.48 -0.08 -0.55 8.40 8.30 2k5pA1 ALA 32 HA -0.06 0.08 0.23 -0.75 4.34 3.84 2k5pA1 ALA 32 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 2k5pA1 GLU 33 H 0.00 0.06 -0.30 -0.55 8.60 7.81 2k5pA1 GLU 33 HA -0.15 0.20 0.66 -0.75 4.29 4.25 2k5pA1 GLU 33 HB2 -0.55 -0.01 -0.01 -0.04 2.09 1.49 2k5pA1 GLU 33 HB3 -0.43 0.03 0.10 -0.04 1.99 1.64 2k5pA1 GLU 33 HG2 -0.06 -0.08 -0.04 -0.04 2.34 2.12 2k5pA1 GLU 33 HG3 -0.09 0.03 0.00 -0.04 2.34 2.24 2k5pA1 TYR 34 H 0.09 0.21 -0.37 -0.55 8.29 7.66 2k5pA1 TYR 34 HA 0.07 0.20 0.80 -0.75 4.56 4.89 2k5pA1 TYR 34 HB2 0.03 -0.00 -0.02 -0.04 3.06 3.02 2k5pA1 TYR 34 HB3 0.08 0.01 0.10 -0.04 2.98 3.12 2k5pA1 TYR 34 HD2 0.02 -0.05 -0.06 -0.04 7.15 7.03 2k5pA1 TYR 34 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 2k5pA1 VAL 35 H 0.04 0.09 -0.14 -0.55 8.24 7.67 2k5pA1 VAL 35 HA 0.15 0.02 0.42 -0.75 4.13 3.97 2k5pA1 VAL 35 HB -0.01 0.07 0.01 -0.04 2.12 2.15 2k5pA1 VAL 35 HG13 -0.32 0.00 -0.02 -0.04 0.97 0.59 2k5pA1 VAL 35 HG23 -0.05 -0.01 -0.18 -0.04 0.95 0.68 2k5pA1 THR 36 H 0.39 0.18 0.18 -0.55 8.28 8.49 2k5pA1 THR 36 HA 0.11 0.19 0.94 -0.75 4.39 4.88 2k5pA1 THR 36 HB -0.59 -0.05 0.19 -0.04 4.32 3.83 2k5pA1 THR 36 HG23 -0.19 -0.01 -0.10 -0.04 1.22 0.88 2k5pA1 VAL 37 H 0.17 0.29 0.17 -0.55 8.24 8.31 2k5pA1 VAL 37 HA 0.02 0.15 0.87 -0.75 4.13 4.41 2k5pA1 VAL 37 HB 0.14 0.17 0.09 -0.04 2.12 2.48 2k5pA1 VAL 37 HG13 -0.02 -0.08 -0.15 -0.04 0.97 0.68 2k5pA1 VAL 37 HG23 0.30 -0.01 -0.15 -0.04 0.95 1.04 2k5pA1 GLU 38 H 0.06 0.47 0.31 -0.55 8.60 8.89 2k5pA1 GLU 38 HA 0.03 0.16 0.87 -0.75 4.29 4.60 2k5pA1 GLU 38 HB2 0.01 0.07 -0.71 -0.04 2.09 1.41 2k5pA1 GLU 38 HB3 -0.00 -0.01 -0.25 -0.04 1.99 1.69 2k5pA1 GLU 38 HG2 0.03 -0.11 -0.16 -0.04 2.34 2.06 2k5pA1 GLU 38 HG3 0.01 -0.01 -0.21 -0.04 2.34 2.10 2k5pA1 LEU 39 H 0.02 0.80 0.17 -0.55 8.37 8.82 2k5pA1 LEU 39 HA 0.04 0.16 1.03 -0.75 4.35 4.83 2k5pA1 LEU 39 HB2 0.03 0.01 0.05 -0.04 1.64 1.70 2k5pA1 LEU 39 HB3 0.05 -0.01 0.02 -0.04 1.64 1.66 2k5pA1 LEU 39 HG 0.02 0.06 0.06 -0.04 1.64 1.73 2k5pA1 LEU 39 HD13 0.01 -0.02 0.03 -0.04 0.93 0.92 2k5pA1 LEU 39 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.79 2k5pA1 ASN 40 H 0.03 0.47 0.24 -0.55 8.53 8.72 2k5pA1 ASN 40 HA 0.02 0.03 0.35 -0.75 4.76 4.40 2k5pA1 ASN 40 HB2 0.01 0.15 0.09 -0.04 2.88 3.08 2k5pA1 ASN 40 HB3 0.01 0.02 0.23 -0.04 2.79 3.00 2k5pA1 ASN 40 HD21 0.02 0.08 -0.38 -0.04 7.03 6.71 2k5pA1 ASN 40 HD22 0.02 -0.09 0.00 -0.04 7.74 7.63 2k5pA1 GLY 41 H 0.02 -0.01 -0.67 -0.55 8.43 7.22 2k5pA1 GLY 41 HA2 0.00 -0.02 0.25 -0.51 4.01 3.73 2k5pA1 GLY 41 HA3 0.00 0.24 0.81 -0.51 4.01 4.55 2k5pA1 GLU 42 H 0.00 0.38 -0.25 -0.55 8.60 8.18 2k5pA1 GLU 42 HA -0.01 0.03 0.43 -0.75 4.29 3.98 2k5pA1 GLU 42 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 2k5pA1 GLU 42 HB3 -0.01 0.03 0.17 -0.04 1.99 2.15 2k5pA1 GLU 42 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.23 2k5pA1 GLU 42 HG3 -0.03 0.14 -0.15 -0.04 2.34 2.26 2k5pA1 VAL 43 H -0.03 0.13 0.24 -0.55 8.24 8.03 2k5pA1 VAL 43 HA -0.01 0.07 0.71 -0.75 4.13 4.15 2k5pA1 VAL 43 HB -0.03 0.01 0.07 -0.04 2.12 2.13 2k5pA1 VAL 43 HG13 -0.04 -0.02 -0.01 -0.04 0.97 0.85 2k5pA1 VAL 43 HG23 -0.03 0.06 -0.05 -0.04 0.95 0.88 2k5pA1 LEU 44 H -0.03 0.54 0.37 -0.55 8.37 8.70 2k5pA1 LEU 44 HA -0.17 0.06 0.71 -0.75 4.35 4.20 2k5pA1 LEU 44 HB2 -0.19 0.06 0.09 -0.04 1.64 1.56 2k5pA1 LEU 44 HB3 -0.64 -0.07 -0.07 -0.04 1.64 0.82 2k5pA1 LEU 44 HG -0.01 -0.03 -0.12 -0.04 1.64 1.45 2k5pA1 LEU 44 HD13 -0.08 0.01 -0.12 -0.04 0.93 0.70 2k5pA1 LEU 44 HD23 0.04 0.01 -0.12 -0.04 0.89 0.77 2k5pA1 GLU 45 H -0.24 0.10 0.19 -0.55 8.60 8.10 2k5pA1 GLU 45 HA -0.14 0.23 0.66 -0.75 4.29 4.29 2k5pA1 GLU 45 HB2 -0.11 0.13 0.12 -0.04 2.09 2.19 2k5pA1 GLU 45 HB3 -0.15 -0.09 0.10 -0.04 1.99 1.81 2k5pA1 GLU 45 HG2 -0.06 0.08 0.04 -0.04 2.34 2.37 2k5pA1 GLU 45 HG3 -0.07 -0.14 0.07 -0.04 2.34 2.16 2k5pA1 ARG 46 H -0.06 0.21 0.16 -0.55 8.46 8.22 2k5pA1 ARG 46 HA 0.29 0.18 0.32 -0.75 4.34 4.37 2k5pA1 ARG 46 HB2 0.06 0.08 0.12 -0.04 1.90 2.12 2k5pA1 ARG 46 HB3 0.04 0.06 0.16 -0.04 1.80 2.01 2k5pA1 ARG 46 HG2 -0.02 -0.12 0.08 -0.04 1.67 1.57 2k5pA1 ARG 46 HG3 0.00 0.03 -0.20 -0.04 1.67 1.47 2k5pA1 ARG 46 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.17 2k5pA1 ARG 46 HD3 -0.00 0.05 0.01 -0.04 3.22 3.23 2k5pA1 GLU 47 H -0.11 -0.02 -0.63 -0.55 8.60 7.29 2k5pA1 GLU 47 HA 0.05 0.24 0.86 -0.75 4.29 4.68 2k5pA1 GLU 47 HB2 -0.01 0.02 0.14 -0.04 2.09 2.19 2k5pA1 GLU 47 HB3 0.00 0.07 -0.05 -0.04 1.99 1.96 2k5pA1 GLU 47 HG2 -0.05 -0.10 -0.03 -0.04 2.34 2.11 2k5pA1 GLU 47 HG3 -0.05 0.02 -0.15 -0.04 2.34 2.12 2k5pA1 ALA 48 H -0.35 0.62 -0.07 -0.55 8.40 8.05 2k5pA1 ALA 48 HA -0.10 0.15 0.66 -0.75 4.34 4.29 2k5pA1 ALA 48 HB3 -0.23 0.03 0.14 -0.04 1.41 1.31 2k5pA1 PHE 49 H -0.31 0.22 -0.21 -0.55 8.34 7.49 2k5pA1 PHE 49 HA 0.02 0.08 0.31 -0.75 4.62 4.28 2k5pA1 PHE 49 HB2 0.01 0.05 -0.02 -0.04 3.15 3.15 2k5pA1 PHE 49 HB3 0.03 -0.06 -0.12 -0.04 3.06 2.86 2k5pA1 PHE 49 HD2 0.02 0.03 -0.09 -0.04 7.28 7.20 2k5pA1 PHE 49 HE2 0.01 -0.04 -0.07 -0.04 7.38 7.25 2k5pA1 PHE 49 HZ 0.01 0.19 -0.08 -0.04 7.32 7.40 2k5pA1 ASP 50 H 0.12 0.14 -0.33 -0.55 8.40 7.77 2k5pA1 ASP 50 HA 0.08 0.02 0.36 -0.75 4.63 4.34 2k5pA1 ASP 50 HB2 0.04 0.03 0.08 -0.04 2.71 2.82 2k5pA1 ASP 50 HB3 0.04 0.05 -0.02 -0.04 2.70 2.74 2k5pA1 ALA 51 H 0.02 0.11 -0.10 -0.55 8.40 7.88 2k5pA1 ALA 51 HA 0.01 0.07 0.28 -0.75 4.34 3.95 2k5pA1 ALA 51 HB3 -0.01 0.01 0.08 -0.04 1.41 1.46 2k5pA1 THR 52 H 0.01 0.27 -0.33 -0.55 8.28 7.68 2k5pA1 THR 52 HA 0.01 0.06 0.44 -0.75 4.39 4.14 2k5pA1 THR 52 HB 0.02 0.00 0.17 -0.04 4.32 4.47 2k5pA1 THR 52 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 2k5pA1 THR 53 H 0.01 0.27 0.29 -0.55 8.28 8.30 2k5pA1 THR 53 HA 0.03 -0.04 0.70 -0.75 4.39 4.32 2k5pA1 THR 53 HB 0.02 0.04 -0.12 -0.04 4.32 4.21 2k5pA1 THR 53 HG23 0.02 0.04 -0.02 -0.04 1.22 1.21 2k5pA1 VAL 54 H 0.03 0.43 0.25 -0.55 8.24 8.40 2k5pA1 VAL 54 HA 0.02 0.11 0.76 -0.75 4.13 4.27 2k5pA1 VAL 54 HB 0.03 0.18 0.05 -0.04 2.12 2.34 2k5pA1 VAL 54 HG13 0.03 0.02 -0.08 -0.04 0.97 0.89 2k5pA1 VAL 54 HG23 0.04 -0.02 -0.16 -0.04 0.95 0.77 2k5pA1 LYS 55 H 0.02 0.14 0.08 -0.55 8.42 8.10 2k5pA1 LYS 55 HA 0.01 0.15 0.82 -0.75 4.32 4.54 2k5pA1 LYS 55 HB2 0.01 -0.11 0.16 -0.04 1.87 1.89 2k5pA1 LYS 55 HB3 0.01 0.04 -0.13 -0.04 1.79 1.66 2k5pA1 LYS 55 HG2 0.01 -0.01 -0.10 -0.04 1.46 1.31 2k5pA1 LYS 55 HG3 0.01 0.09 -0.17 -0.04 1.46 1.35 2k5pA1 LYS 55 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 2k5pA1 LYS 55 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2k5pA1 LYS 55 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 2k5pA1 LYS 55 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91 2k5pA1 ASP 56 H 0.01 0.10 0.14 -0.55 8.40 8.10 2k5pA1 ASP 56 HA 0.01 0.09 0.48 -0.75 4.63 4.45 2k5pA1 ASP 56 HB2 0.01 0.07 0.19 -0.04 2.71 2.93 2k5pA1 ASP 56 HB3 0.01 0.00 0.16 -0.04 2.70 2.83 2k5pA1 GLY 57 H 0.01 0.46 0.37 -0.55 8.43 8.72 2k5pA1 GLY 57 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 2k5pA1 GLY 57 HA3 0.01 0.06 0.54 -0.51 4.01 4.11 2k5pA1 ASP 58 H 0.01 0.36 0.27 -0.55 8.40 8.50 2k5pA1 ASP 58 HA 0.01 0.18 0.74 -0.75 4.63 4.82 2k5pA1 ASP 58 HB2 0.02 0.11 -0.30 -0.04 2.71 2.49 2k5pA1 ASP 58 HB3 0.02 0.00 -0.04 -0.04 2.70 2.64 2k5pA1 ALA 59 H 0.02 0.19 0.10 -0.55 8.40 8.17 2k5pA1 ALA 59 HA 0.03 0.17 1.00 -0.75 4.34 4.79 2k5pA1 ALA 59 HB3 0.03 0.00 0.07 -0.04 1.41 1.47 2k5pA1 VAL 60 H 0.05 0.23 -0.06 -0.55 8.24 7.90 2k5pA1 VAL 60 HA 0.07 0.17 1.04 -0.75 4.13 4.66 2k5pA1 VAL 60 HB 0.07 -0.00 -0.05 -0.04 2.12 2.09 2k5pA1 VAL 60 HG13 0.05 -0.00 -0.03 -0.04 0.97 0.95 2k5pA1 VAL 60 HG23 0.13 0.01 -0.23 -0.04 0.95 0.82 2k5pA1 GLU 61 H 0.08 0.72 0.34 -0.55 8.60 9.20 2k5pA1 GLU 61 HA 0.11 -0.02 0.85 -0.75 4.29 4.48 2k5pA1 GLU 61 HB2 0.06 -0.03 0.14 -0.04 2.09 2.22 2k5pA1 GLU 61 HB3 0.07 0.06 -0.00 -0.04 1.99 2.07 2k5pA1 GLU 61 HG2 0.06 -0.08 -0.05 -0.04 2.34 2.23 2k5pA1 GLU 61 HG3 0.05 -0.03 -0.15 -0.04 2.34 2.18 2k5pA1 PHE 62 H 0.24 0.19 0.14 -0.55 8.34 8.36 2k5pA1 PHE 62 HA 0.09 0.10 0.79 -0.75 4.62 4.85 2k5pA1 PHE 62 HB2 0.06 -0.00 -0.07 -0.04 3.15 3.10 2k5pA1 PHE 62 HB3 0.07 0.01 0.10 -0.04 3.06 3.20 2k5pA1 PHE 62 HD2 0.08 -0.06 -0.21 -0.04 7.28 7.05 2k5pA1 PHE 62 HE2 0.03 -0.03 -0.12 -0.04 7.38 7.22 2k5pA1 PHE 62 HZ 0.01 -0.07 -0.13 -0.04 7.32 7.09 2k5pA1 LEU 63 H -0.22 0.27 0.25 -0.55 8.37 8.12 2k5pA1 LEU 63 HA 0.07 0.08 0.68 -0.75 4.35 4.43 2k5pA1 LEU 63 HB2 0.09 0.19 0.25 -0.04 1.64 2.13 2k5pA1 LEU 63 HB3 0.05 -0.11 0.11 -0.04 1.64 1.66 2k5pA1 LEU 63 HG -0.04 0.05 0.09 -0.04 1.64 1.70 2k5pA1 LEU 63 HD13 -0.16 -0.00 -0.03 -0.04 0.93 0.69 2k5pA1 LEU 63 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 2k5pA1 TYR 64 H -0.04 0.14 0.17 -0.55 8.29 8.00 2k5pA1 TYR 64 HA -0.08 0.21 0.78 -0.75 4.56 4.73 2k5pA1 TYR 64 HB2 0.03 0.04 0.19 -0.04 3.06 3.28 2k5pA1 TYR 64 HB3 0.12 0.03 0.02 -0.04 2.98 3.11 2k5pA1 TYR 64 HD2 0.05 0.05 0.06 -0.04 7.15 7.28 2k5pA1 TYR 64 HE2 0.04 -0.01 -0.00 -0.04 6.85 6.84 2k5pA1 PHE 65 H 0.18 -0.01 -0.35 -0.55 8.34 7.61 2k5pA1 PHE 65 HA -0.27 -0.02 0.26 -0.75 4.62 3.84 2k5pA1 PHE 65 HB2 -0.12 -0.04 0.08 -0.04 3.15 3.04 2k5pA1 PHE 65 HB3 -0.18 -0.04 0.09 -0.04 3.06 2.90 2k5pA1 PHE 65 HD2 -0.11 -0.06 -0.13 -0.04 7.28 6.93 2k5pA1 PHE 65 HE2 -0.08 -0.04 0.07 -0.04 7.38 7.28 2k5pA1 PHE 65 HZ -0.01 0.24 0.12 -0.04 7.32 7.63 2k5pA1 MET 66 H 0.04 -0.01 0.13 -0.55 8.47 8.09 2k5pA1 MET 66 HA 0.00 -0.06 0.34 -0.75 4.52 4.05 2k5pA1 MET 66 HB2 0.04 -0.07 -0.24 -0.04 2.15 1.85 2k5pA1 MET 66 HB3 -0.25 0.22 0.06 -0.04 2.03 2.02 2k5pA1 MET 66 HG2 -0.07 0.05 0.01 -0.04 2.63 2.58 2k5pA1 MET 66 HG3 -0.04 -0.27 0.12 -0.04 2.56 2.33 2k5pA1 MET 66 HE3 0.04 -0.02 0.04 -0.04 2.10 2.12 2k5pA1 GLY 67 H -0.03 0.06 0.00 -0.55 8.43 7.91 2k5pA1 GLY 67 HA2 -0.04 0.12 0.33 -0.51 4.01 3.91 2k5pA1 GLY 67 HA3 -0.01 0.05 0.51 -0.51 4.01 4.04 2k5pA1 GLY 68 H -0.01 0.16 0.04 -0.55 8.43 8.07 2k5pA1 GLY 68 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.81 2k5pA1 GLY 68 HA3 -0.02 0.23 0.72 -0.51 4.01 4.43 2k5pA1 GLY 69 H -0.01 0.18 0.12 -0.55 8.43 8.17 2k5pA1 GLY 69 HA2 -0.01 0.19 0.63 -0.51 4.01 4.31 2k5pA1 GLY 69 HA3 -0.01 0.04 0.35 -0.51 4.01 3.88 2k5pA1 LYS 70 H -0.02 0.07 -0.39 -0.55 8.42 7.52 2k5pA1 LYS 70 HA -0.04 0.03 0.43 -0.75 4.32 3.99 2k5pA1 LYS 70 HB2 -0.03 0.19 0.00 -0.04 1.87 2.00 2k5pA1 LYS 70 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.73 2k5pA1 LYS 70 HG2 -0.08 0.00 -0.16 -0.04 1.46 1.18 2k5pA1 LYS 70 HG3 -0.06 -0.02 0.06 -0.04 1.46 1.39 2k5pA1 LYS 70 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 2k5pA1 LYS 70 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 2k5pA1 LYS 70 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 2k5pA1 LYS 70 HE3 -0.04 0.01 0.01 -0.04 2.99 2.92 2k5pA1 LEU 71 H -0.08 0.16 0.05 -0.55 8.37 7.96 2k5pA1 LEU 71 HA -0.08 0.25 0.75 -0.75 4.35 4.51 2k5pA1 LEU 71 HB2 -0.06 0.01 0.00 -0.04 1.64 1.54 2k5pA1 LEU 71 HB3 -0.04 0.01 0.15 -0.04 1.64 1.71 2k5pA1 LEU 71 HG -0.03 -0.16 -0.42 -0.04 1.64 0.99 2k5pA1 LEU 71 HD13 -0.03 0.04 -0.07 -0.04 0.93 0.83 2k5pA1 LEU 71 HD23 -0.01 0.07 0.03 -0.04 0.89 0.94 2k5pA1 GLU 72 H -0.17 0.05 -0.01 -0.55 8.60 7.92 2k5pA1 GLU 72 HA -0.27 -0.01 0.38 -0.75 4.29 3.64 2k5pA1 GLU 72 HB2 -0.04 -0.01 0.09 -0.04 2.09 2.09 2k5pA1 GLU 72 HB3 -0.11 0.02 0.15 -0.04 1.99 2.01 2k5pA1 GLU 72 HG2 0.03 0.07 -0.27 -0.04 2.34 2.12 2k5pA1 GLU 72 HG3 0.20 -0.02 -0.07 -0.04 2.34 2.41 2k5pA1 HIS 73 H -0.28 0.03 0.30 -0.55 8.41 7.91 2k5pA1 HIS 73 HA 0.03 0.15 0.51 -0.75 4.63 4.58 2k5pA1 HIS 73 HB2 -0.03 -0.06 0.05 -0.04 3.26 3.18 2k5pA1 HIS 73 HB3 0.01 0.04 -0.01 -0.04 3.20 3.20 2k5pA1 HIS 73 HD2 -0.02 -0.00 -0.16 -0.04 6.97 6.74 2k5pA1 HIS 73 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.65 2k5pA1 HIS 74 H -0.10 0.04 0.18 -0.55 8.41 7.98 2k5pA1 HIS 74 HA 0.10 -0.03 0.44 -0.75 4.63 4.38 2k5pA1 HIS 74 HB2 0.06 0.26 0.02 -0.04 3.26 3.57 2k5pA1 HIS 74 HB3 0.07 -0.01 0.03 -0.04 3.20 3.25 2k5pA1 HIS 74 HD2 0.01 0.06 -0.23 -0.04 6.97 6.76 2k5pA1 HIS 74 HE1 0.00 0.03 -0.01 -0.04 7.75 7.73 2k5pA1 HIS 75 H 0.24 0.11 0.09 -0.55 8.41 8.30 2k5pA1 HIS 75 HA 0.07 0.16 0.29 -0.75 4.63 4.40 2k5pA1 HIS 75 HB2 0.04 -0.04 0.11 -0.04 3.26 3.33 2k5pA1 HIS 75 HB3 0.06 0.01 0.17 -0.04 3.20 3.39 2k5pA1 HIS 75 HD2 0.02 -0.00 0.10 -0.04 6.97 7.04 2k5pA1 HIS 75 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.67 2k5pA1 HIS 76 H 0.20 0.52 -0.45 -0.55 8.41 8.13 2k5pA1 HIS 76 HA 0.03 0.07 0.56 -0.75 4.63 4.54 2k5pA1 HIS 76 HB2 0.02 -0.06 -0.02 -0.04 3.26 3.16 2k5pA1 HIS 76 HB3 0.02 0.06 0.08 -0.04 3.20 3.31 2k5pA1 HIS 76 HD2 -0.07 0.00 -0.01 -0.04 6.97 6.85 2k5pA1 HIS 76 HE1 -0.41 -0.03 -0.11 -0.04 7.75 7.16 2k5pA1 HIS 77 H -0.35 0.27 0.22 -0.55 8.41 8.01 2k5pA1 HIS 77 HA -0.23 0.07 0.62 -0.75 4.63 4.33 2k5pA1 HIS 77 HB2 -0.16 0.09 -0.19 -0.04 3.26 2.97 2k5pA1 HIS 77 HB3 -0.13 0.04 -0.01 -0.04 3.20 3.05 2k5pA1 HIS 77 HD2 -0.04 0.09 -0.16 -0.04 6.97 6.82 2k5pA1 HIS 77 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 2k5pA1 HIS 78 H -0.57 0.12 0.04 -0.55 8.41 7.46 2k5pA1 HIS 78 HA -0.23 0.18 0.44 -0.75 4.63 4.27 2k5pA1 HIS 78 HB2 -0.29 0.01 0.09 -0.04 3.26 3.04 2k5pA1 HIS 78 HB3 -0.15 0.03 0.07 -0.04 3.20 3.11 2k5pA1 HIS 78 HD2 -0.18 0.01 -0.01 -0.04 6.97 6.75 2k5pA1 HIS 78 HE1 0.08 0.01 -0.03 -0.04 7.75 7.75