============================================================================= 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. PHE 5 1.000 -2.585 7.412 -3.053 -99.200 -91.000 PHE 11 1.000 0.563 -4.259 -1.513 -99.200 -91.000 HIS 18 0.900 0.012 11.001 -5.767 -99.200 -91.000 TYR 28 0.840 1.975 2.463 7.552 -99.200 -91.000 HIS 50 0.900 3.443 -8.060 4.732 -99.200 -91.000 HIS 68 0.900 -3.855 19.649 2.454 -99.200 -91.000 HIS 69 0.900 1.257 15.333 6.303 -99.200 -91.000 HIS 70 0.900 -2.284 22.233 8.708 -99.200 -91.000 HIS 71 0.900 7.523 24.090 11.096 -99.200 -91.000 HIS 72 0.900 3.298 25.627 16.537 -99.200 -91.000 HIS 73 0.900 -3.682 23.435 16.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5eA3 MET 1 HA 0.00 -0.06 0.18 -0.75 4.52 3.89 2k5eA3 MET 1 HB2 0.00 -0.02 0.12 -0.04 2.15 2.21 2k5eA3 MET 1 HB3 0.00 -0.02 -0.01 -0.04 2.03 1.96 2k5eA3 MET 1 HG2 0.00 0.00 0.03 -0.04 2.63 2.63 2k5eA3 MET 1 HG3 0.00 -0.00 0.02 -0.04 2.56 2.53 2k5eA3 MET 1 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 2k5eA3 THR 2 H 0.00 0.22 0.07 -0.55 8.28 8.03 2k5eA3 THR 2 HA -0.00 0.05 0.56 -0.75 4.39 4.24 2k5eA3 THR 2 HB -0.01 -0.01 -0.12 -0.04 4.32 4.14 2k5eA3 THR 2 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.09 2k5eA3 GLN 3 H -0.00 0.12 0.05 -0.55 8.47 8.09 2k5eA3 GLN 3 HA 0.02 0.05 0.46 -0.75 4.36 4.14 2k5eA3 GLN 3 HB2 0.00 -0.08 0.04 -0.04 2.15 2.08 2k5eA3 GLN 3 HB3 0.03 0.11 -0.10 -0.04 2.02 2.02 2k5eA3 GLN 3 HG2 0.01 0.05 -0.01 -0.04 2.40 2.41 2k5eA3 GLN 3 HG3 0.00 -0.01 0.04 -0.04 2.39 2.38 2k5eA3 GLN 3 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 2k5eA3 GLN 3 HE22 -0.00 0.05 -0.04 -0.04 7.69 7.66 2k5eA3 LYS 4 H 0.03 0.18 0.21 -0.55 8.42 8.29 2k5eA3 LYS 4 HA -0.08 0.09 0.37 -0.75 4.32 3.95 2k5eA3 LYS 4 HB2 0.03 -0.07 0.12 -0.04 1.87 1.91 2k5eA3 LYS 4 HB3 -0.21 0.04 0.03 -0.04 1.79 1.60 2k5eA3 LYS 4 HG2 -0.03 0.03 0.06 -0.04 1.46 1.48 2k5eA3 LYS 4 HG3 0.01 0.01 0.15 -0.04 1.46 1.59 2k5eA3 LYS 4 HD2 0.01 0.03 0.03 -0.04 1.69 1.73 2k5eA3 LYS 4 HD3 0.04 -0.02 0.04 -0.04 1.68 1.70 2k5eA3 LYS 4 HE2 0.04 0.05 0.02 -0.04 2.99 3.05 2k5eA3 LYS 4 HE3 -0.08 -0.02 0.01 -0.04 2.99 2.86 2k5eA3 PHE 5 H 0.24 0.06 -0.18 -0.55 8.34 7.91 2k5eA3 PHE 5 HA -0.05 0.15 0.79 -0.75 4.62 4.75 2k5eA3 PHE 5 HB2 -0.08 -0.04 0.04 -0.04 3.15 3.03 2k5eA3 PHE 5 HB3 -0.08 0.01 -0.03 -0.04 3.06 2.91 2k5eA3 PHE 5 HD2 -0.08 -0.09 -0.06 -0.04 7.28 7.01 2k5eA3 PHE 5 HE2 -0.16 0.03 -0.03 -0.04 7.38 7.18 2k5eA3 PHE 5 HZ -0.35 0.04 -0.17 -0.04 7.32 6.80 2k5eA3 THR 6 H -0.04 0.25 0.00 -0.55 8.28 7.95 2k5eA3 THR 6 HA -0.00 0.16 0.65 -0.75 4.39 4.45 2k5eA3 THR 6 HB -0.02 0.28 0.03 -0.04 4.32 4.56 2k5eA3 THR 6 HG23 -0.05 -0.05 0.03 -0.04 1.22 1.12 2k5eA3 LYS 7 H -0.03 0.22 0.15 -0.55 8.42 8.21 2k5eA3 LYS 7 HA -0.08 0.10 0.45 -0.75 4.32 4.04 2k5eA3 LYS 7 HB2 -0.04 -0.08 0.11 -0.04 1.87 1.82 2k5eA3 LYS 7 HB3 -0.04 0.05 0.08 -0.04 1.79 1.85 2k5eA3 LYS 7 HG2 -0.02 -0.02 0.11 -0.04 1.46 1.49 2k5eA3 LYS 7 HG3 -0.03 0.05 -0.14 -0.04 1.46 1.31 2k5eA3 LYS 7 HD2 -0.01 0.07 -0.00 -0.04 1.69 1.70 2k5eA3 LYS 7 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 2k5eA3 LYS 7 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.84 2k5eA3 LYS 7 HE3 -0.02 0.03 0.01 -0.04 2.99 2.98 2k5eA3 ASP 8 H -0.04 0.02 -0.30 -0.55 8.40 7.54 2k5eA3 ASP 8 HA -0.03 0.08 0.46 -0.75 4.63 4.38 2k5eA3 ASP 8 HB2 -0.02 0.01 0.06 -0.04 2.71 2.71 2k5eA3 ASP 8 HB3 -0.03 -0.00 0.04 -0.04 2.70 2.67 2k5eA3 MET 9 H -0.06 0.08 -0.23 -0.55 8.47 7.71 2k5eA3 MET 9 HA -0.05 0.08 0.39 -0.75 4.52 4.18 2k5eA3 MET 9 HB2 -0.06 -0.00 0.07 -0.04 2.15 2.11 2k5eA3 MET 9 HB3 -0.06 0.01 0.09 -0.04 2.03 2.03 2k5eA3 MET 9 HG2 -0.06 0.35 0.12 -0.04 2.63 3.00 2k5eA3 MET 9 HG3 -0.07 0.03 -0.17 -0.04 2.56 2.31 2k5eA3 MET 9 HE3 -0.14 0.00 -0.15 -0.04 2.10 1.77 2k5eA3 THR 10 H -0.04 0.09 0.13 -0.55 8.28 7.92 2k5eA3 THR 10 HA -0.10 0.20 0.42 -0.75 4.39 4.16 2k5eA3 THR 10 HB 0.08 0.14 -0.14 -0.04 4.32 4.36 2k5eA3 THR 10 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 2k5eA3 PHE 11 H 0.11 0.56 0.12 -0.55 8.34 8.58 2k5eA3 PHE 11 HA 0.02 0.03 0.43 -0.75 4.62 4.34 2k5eA3 PHE 11 HB2 0.01 0.07 0.23 -0.04 3.15 3.43 2k5eA3 PHE 11 HB3 0.01 -0.03 0.05 -0.04 3.06 3.05 2k5eA3 PHE 11 HD2 -0.00 -0.02 -0.04 -0.04 7.28 7.19 2k5eA3 PHE 11 HE2 -0.02 -0.05 -0.12 -0.04 7.38 7.16 2k5eA3 PHE 11 HZ -0.02 -0.07 -0.05 -0.04 7.32 7.14 2k5eA3 ALA 12 H 0.16 0.53 -0.00 -0.55 8.40 8.54 2k5eA3 ALA 12 HA 0.08 0.06 0.38 -0.75 4.34 4.12 2k5eA3 ALA 12 HB3 0.06 -0.00 0.01 -0.04 1.41 1.43 2k5eA3 GLN 13 H 0.03 0.06 -0.30 -0.55 8.47 7.71 2k5eA3 GLN 13 HA 0.01 0.09 0.38 -0.75 4.36 4.08 2k5eA3 GLN 13 HB2 -0.02 0.09 0.09 -0.04 2.15 2.26 2k5eA3 GLN 13 HB3 -0.03 0.05 0.02 -0.04 2.02 2.01 2k5eA3 GLN 13 HG2 -0.01 0.08 0.03 -0.04 2.40 2.45 2k5eA3 GLN 13 HG3 0.00 -0.06 0.07 -0.04 2.39 2.36 2k5eA3 GLN 13 HE21 -0.02 0.09 0.04 -0.04 6.97 7.04 2k5eA3 GLN 13 HE22 -0.00 0.06 0.05 -0.04 7.69 7.75 2k5eA3 ALA 14 H 0.03 0.52 -0.22 -0.55 8.40 8.19 2k5eA3 ALA 14 HA 0.10 0.02 0.36 -0.75 4.34 4.06 2k5eA3 ALA 14 HB3 0.11 0.02 0.05 -0.04 1.41 1.55 2k5eA3 LEU 15 H 0.10 0.62 -0.09 -0.55 8.37 8.45 2k5eA3 LEU 15 HA 0.10 -0.03 0.37 -0.75 4.35 4.05 2k5eA3 LEU 15 HB2 0.07 0.10 0.11 -0.04 1.64 1.88 2k5eA3 LEU 15 HB3 0.06 -0.03 -0.00 -0.04 1.64 1.63 2k5eA3 LEU 15 HG 0.12 0.22 0.03 -0.04 1.64 1.97 2k5eA3 LEU 15 HD13 0.07 -0.03 -0.08 -0.04 0.93 0.84 2k5eA3 LEU 15 HD23 0.08 -0.03 -0.09 -0.04 0.89 0.80 2k5eA3 GLN 16 H 0.05 0.40 -0.33 -0.55 8.47 8.04 2k5eA3 GLN 16 HA 0.02 0.04 0.48 -0.75 4.36 4.15 2k5eA3 GLN 16 HB2 0.01 0.08 0.11 -0.04 2.15 2.30 2k5eA3 GLN 16 HB3 0.00 -0.05 0.03 -0.04 2.02 1.96 2k5eA3 GLN 16 HG2 0.03 0.18 0.03 -0.04 2.40 2.60 2k5eA3 GLN 16 HG3 0.01 -0.08 -0.03 -0.04 2.39 2.25 2k5eA3 GLN 16 HE21 0.03 -0.05 -0.27 -0.04 6.97 6.64 2k5eA3 GLN 16 HE22 0.02 -0.02 -0.08 -0.04 7.69 7.56 2k5eA3 THR 17 H 0.06 0.35 -0.22 -0.55 8.28 7.92 2k5eA3 THR 17 HA -0.01 0.00 0.44 -0.75 4.39 4.07 2k5eA3 THR 17 HB 0.03 0.06 0.17 -0.04 4.32 4.54 2k5eA3 THR 17 HG23 -0.25 -0.03 -0.10 -0.04 1.22 0.80 2k5eA3 HIS 18 H 0.24 0.49 -0.07 -0.55 8.41 8.53 2k5eA3 HIS 18 HA 0.09 0.21 0.62 -0.75 4.63 4.79 2k5eA3 HIS 18 HB2 0.41 -0.04 -0.06 -0.04 3.26 3.53 2k5eA3 HIS 18 HB3 0.11 -0.21 -0.02 -0.04 3.20 3.04 2k5eA3 HIS 18 HD2 0.07 -0.04 0.01 -0.04 6.97 6.96 2k5eA3 HIS 18 HE1 0.07 -0.04 0.00 -0.04 7.75 7.73 2k5eA3 PRO 19 HA 0.05 0.18 0.45 -0.51 4.44 4.61 2k5eA3 PRO 19 HB2 0.03 0.01 0.03 -0.04 2.28 2.30 2k5eA3 PRO 19 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 2k5eA3 PRO 19 HG2 0.05 -0.00 0.08 -0.04 2.03 2.12 2k5eA3 PRO 19 HG3 0.00 0.08 0.09 -0.04 2.03 2.16 2k5eA3 PRO 19 HD2 0.05 0.11 0.24 -0.04 3.68 4.03 2k5eA3 PRO 19 HD3 -0.05 0.24 0.16 -0.04 3.65 3.95 2k5eA3 GLY 20 H 0.12 0.20 -0.16 -0.55 8.43 8.04 2k5eA3 GLY 20 HA2 0.03 0.10 0.49 -0.51 4.01 4.13 2k5eA3 GLY 20 HA3 0.03 0.11 0.28 -0.51 4.01 3.92 2k5eA3 VAL 21 H 0.08 0.35 -0.49 -0.55 8.24 7.63 2k5eA3 VAL 21 HA -0.04 0.02 0.26 -0.75 4.13 3.61 2k5eA3 VAL 21 HB 0.10 0.15 -0.04 -0.04 2.12 2.30 2k5eA3 VAL 21 HG13 0.07 -0.05 -0.21 -0.04 0.97 0.74 2k5eA3 VAL 21 HG23 0.16 0.05 -0.03 -0.04 0.95 1.09 2k5eA3 ALA 22 H 0.05 0.31 -0.29 -0.55 8.40 7.93 2k5eA3 ALA 22 HA 0.04 0.01 0.35 -0.75 4.34 3.99 2k5eA3 ALA 22 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 2k5eA3 GLY 23 H 0.02 0.25 -0.26 -0.55 8.43 7.90 2k5eA3 GLY 23 HA2 0.02 0.04 0.41 -0.51 4.01 3.96 2k5eA3 GLY 23 HA3 0.02 0.10 0.29 -0.51 4.01 3.90 2k5eA3 VAL 24 H 0.01 0.38 -0.19 -0.55 8.24 7.89 2k5eA3 VAL 24 HA 0.10 0.05 0.36 -0.75 4.13 3.89 2k5eA3 VAL 24 HB -0.05 0.07 0.09 -0.04 2.12 2.18 2k5eA3 VAL 24 HG13 -0.12 -0.02 -0.15 -0.04 0.97 0.64 2k5eA3 VAL 24 HG23 -0.07 0.07 -0.09 -0.04 0.95 0.82 2k5eA3 LEU 25 H 0.04 0.72 -0.07 -0.55 8.37 8.51 2k5eA3 LEU 25 HA 0.07 0.01 0.29 -0.75 4.35 3.97 2k5eA3 LEU 25 HB2 0.06 0.11 0.01 -0.04 1.64 1.78 2k5eA3 LEU 25 HB3 0.07 -0.06 -0.23 -0.04 1.64 1.38 2k5eA3 LEU 25 HG 0.07 0.24 -0.03 -0.04 1.64 1.87 2k5eA3 LEU 25 HD13 0.21 -0.01 -0.10 -0.04 0.93 0.99 2k5eA3 LEU 25 HD23 0.14 -0.02 -0.08 -0.04 0.89 0.90 2k5eA3 ARG 26 H 0.04 0.58 -0.22 -0.55 8.46 8.30 2k5eA3 ARG 26 HA 0.02 -0.18 0.41 -0.75 4.34 3.83 2k5eA3 ARG 26 HB2 0.02 0.14 0.14 -0.04 1.90 2.16 2k5eA3 ARG 26 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 2k5eA3 ARG 26 HG2 0.01 -0.11 0.05 -0.04 1.67 1.58 2k5eA3 ARG 26 HG3 0.02 0.26 0.11 -0.04 1.67 2.01 2k5eA3 ARG 26 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 2k5eA3 ARG 26 HD3 0.01 0.01 -0.07 -0.04 3.22 3.12 2k5eA3 SER 27 H 0.06 0.59 -0.17 -0.55 8.46 8.39 2k5eA3 SER 27 HA -0.01 0.01 0.44 -0.75 4.49 4.17 2k5eA3 SER 27 HB2 0.03 0.02 0.13 -0.04 3.95 4.09 2k5eA3 SER 27 HB3 0.16 0.11 0.18 -0.04 3.93 4.33 2k5eA3 TYR 28 H 0.23 0.44 -0.39 -0.55 8.29 8.01 2k5eA3 TYR 28 HA -0.01 0.16 0.72 -0.75 4.56 4.68 2k5eA3 TYR 28 HB2 -0.01 0.06 0.11 -0.04 3.06 3.18 2k5eA3 TYR 28 HB3 -0.01 -0.08 0.19 -0.04 2.98 3.04 2k5eA3 TYR 28 HD2 -0.01 0.12 -0.01 -0.04 7.15 7.20 2k5eA3 TYR 28 HE2 -0.02 -0.05 -0.11 -0.04 6.85 6.63 2k5eA3 ASN 29 H 0.03 0.47 -0.58 -0.55 8.53 7.91 2k5eA3 ASN 29 HA 0.02 0.05 0.37 -0.75 4.76 4.44 2k5eA3 ASN 29 HB2 0.03 0.01 -0.13 -0.04 2.88 2.75 2k5eA3 ASN 29 HB3 0.05 0.24 0.03 -0.04 2.79 3.07 2k5eA3 ASN 29 HD21 0.04 0.02 0.05 -0.04 7.03 7.10 2k5eA3 ASN 29 HD22 0.07 -0.03 0.04 -0.04 7.74 7.79 2k5eA3 LEU 30 H 0.01 0.30 -0.99 -0.55 8.37 7.13 2k5eA3 LEU 30 HA -0.43 0.06 0.25 -0.75 4.35 3.47 2k5eA3 LEU 30 HB2 0.05 0.00 0.02 -0.04 1.64 1.66 2k5eA3 LEU 30 HB3 -0.02 -0.09 0.04 -0.04 1.64 1.53 2k5eA3 LEU 30 HG 0.00 0.29 0.02 -0.04 1.64 1.91 2k5eA3 LEU 30 HD13 0.15 -0.04 -0.05 -0.04 0.93 0.96 2k5eA3 LEU 30 HD23 -0.24 -0.02 -0.12 -0.04 0.89 0.46 2k5eA3 GLY 31 H -0.02 0.26 -0.84 -0.55 8.43 7.28 2k5eA3 GLY 31 HA2 -0.03 0.01 0.21 -0.51 4.01 3.70 2k5eA3 GLY 31 HA3 -0.01 0.07 0.18 -0.51 4.01 3.75 2k5eA3 CYS 32 H -0.03 0.46 -0.48 -0.55 8.50 7.89 2k5eA3 CYS 32 HA -0.01 0.05 0.45 -0.75 4.58 4.32 2k5eA3 CYS 32 HB2 0.12 0.12 0.02 -0.04 2.97 3.19 2k5eA3 CYS 32 HB3 0.04 -0.08 0.14 -0.04 2.97 3.03 2k5eA3 ILE 33 H -0.14 0.55 -0.57 -0.55 8.25 7.54 2k5eA3 ILE 33 HA -0.17 -0.00 0.35 -0.75 4.18 3.60 2k5eA3 ILE 33 HB -0.34 0.02 -0.07 -0.04 1.89 1.45 2k5eA3 ILE 33 HG12 -0.15 0.16 0.02 -0.04 1.49 1.47 2k5eA3 ILE 33 HG13 -0.11 -0.05 -0.14 -0.04 1.21 0.87 2k5eA3 ILE 33 HG23 -1.00 0.07 0.10 -0.04 0.93 0.05 2k5eA3 ILE 33 HD13 -0.09 -0.02 -0.07 -0.04 0.88 0.66 2k5eA3 GLY 34 H -0.06 0.31 -0.34 -0.55 8.43 7.79 2k5eA3 GLY 34 HA2 -0.03 0.04 0.39 -0.51 4.01 3.90 2k5eA3 GLY 34 HA3 -0.02 0.08 0.24 -0.51 4.01 3.79 2k5eA3 CYS 35 H -0.02 0.14 -0.19 -0.55 8.50 7.88 2k5eA3 CYS 35 HA -0.01 0.09 0.51 -0.75 4.58 4.42 2k5eA3 CYS 35 HB2 -0.01 -0.03 0.09 -0.04 2.97 2.98 2k5eA3 CYS 35 HB3 -0.01 0.08 0.19 -0.04 2.97 3.19 2k5eA3 MET 36 H -0.02 0.52 0.02 -0.55 8.47 8.45 2k5eA3 MET 36 HA -0.01 0.08 0.30 -0.75 4.52 4.14 2k5eA3 MET 36 HB2 -0.01 0.00 0.02 -0.04 2.15 2.12 2k5eA3 MET 36 HB3 -0.01 0.00 0.03 -0.04 2.03 2.02 2k5eA3 MET 36 HG2 -0.02 0.22 -0.05 -0.04 2.63 2.74 2k5eA3 MET 36 HG3 -0.04 -0.08 -0.24 -0.04 2.56 2.16 2k5eA3 MET 36 HE3 0.03 -0.00 -0.09 -0.04 2.10 2.00 2k5eA3 GLY 37 H -0.03 0.18 -0.75 -0.55 8.43 7.29 2k5eA3 GLY 37 HA2 -0.02 0.04 0.25 -0.51 4.01 3.77 2k5eA3 GLY 37 HA3 -0.01 0.09 0.51 -0.51 4.01 4.09 2k5eA3 ALA 38 H -0.08 0.59 0.01 -0.55 8.40 8.38 2k5eA3 ALA 38 HA 0.01 0.15 0.87 -0.75 4.34 4.62 2k5eA3 ALA 38 HB3 -0.18 0.01 0.05 -0.04 1.41 1.24 2k5eA3 GLN 39 H 0.02 0.26 -0.23 -0.55 8.47 7.97 2k5eA3 GLN 39 HA 0.09 0.17 0.85 -0.75 4.36 4.72 2k5eA3 GLN 39 HB2 0.03 0.03 0.04 -0.04 2.15 2.22 2k5eA3 GLN 39 HB3 0.05 -0.00 0.01 -0.04 2.02 2.03 2k5eA3 GLN 39 HG2 -0.01 -0.01 -0.20 -0.04 2.40 2.14 2k5eA3 GLN 39 HG3 0.01 0.07 -0.06 -0.04 2.39 2.37 2k5eA3 GLN 39 HE21 0.02 0.01 -0.10 -0.04 6.97 6.86 2k5eA3 GLN 39 HE22 0.02 0.03 -0.06 -0.04 7.69 7.63 2k5eA3 ASN 40 H 0.06 0.15 0.09 -0.55 8.53 8.29 2k5eA3 ASN 40 HA 0.06 0.10 0.56 -0.75 4.76 4.74 2k5eA3 ASN 40 HB2 0.04 0.06 0.06 -0.04 2.88 3.00 2k5eA3 ASN 40 HB3 0.04 0.04 0.14 -0.04 2.79 2.97 2k5eA3 ASN 40 HD21 0.03 0.02 0.07 -0.04 7.03 7.10 2k5eA3 ASN 40 HD22 0.02 0.06 -0.00 -0.04 7.74 7.78 2k5eA3 GLU 41 H 0.18 -0.03 -0.51 -0.55 8.60 7.70 2k5eA3 GLU 41 HA 0.09 0.17 0.67 -0.75 4.29 4.46 2k5eA3 GLU 41 HB2 0.12 0.06 0.01 -0.04 2.09 2.24 2k5eA3 GLU 41 HB3 0.30 -0.01 -0.04 -0.04 1.99 2.19 2k5eA3 GLU 41 HG2 0.23 0.09 -0.20 -0.04 2.34 2.42 2k5eA3 GLU 41 HG3 0.11 -0.04 0.03 -0.04 2.34 2.40 2k5eA3 SER 42 H 0.04 0.13 0.13 -0.55 8.46 8.22 2k5eA3 SER 42 HA -0.10 0.16 0.19 -0.75 4.49 3.98 2k5eA3 SER 42 HB2 -0.02 -0.20 0.11 -0.04 3.95 3.80 2k5eA3 SER 42 HB3 -0.06 0.25 0.06 -0.04 3.93 4.13 2k5eA3 LEU 43 H -0.26 0.73 0.13 -0.55 8.37 8.42 2k5eA3 LEU 43 HA -0.84 0.04 0.26 -0.75 4.35 3.06 2k5eA3 LEU 43 HB2 -0.18 -0.04 0.15 -0.04 1.64 1.53 2k5eA3 LEU 43 HB3 -0.24 -0.05 -0.04 -0.04 1.64 1.27 2k5eA3 LEU 43 HG -0.30 0.35 -0.04 -0.04 1.64 1.62 2k5eA3 LEU 43 HD13 -0.08 0.06 -0.15 -0.04 0.93 0.72 2k5eA3 LEU 43 HD23 -0.70 -0.02 -0.11 -0.04 0.89 0.01 2k5eA3 GLU 44 H -0.09 0.49 0.00 -0.55 8.60 8.46 2k5eA3 GLU 44 HA -0.02 0.01 0.49 -0.75 4.29 4.02 2k5eA3 GLU 44 HB2 -0.03 -0.06 0.12 -0.04 2.09 2.07 2k5eA3 GLU 44 HB3 -0.02 0.06 0.06 -0.04 1.99 2.05 2k5eA3 GLU 44 HG2 0.01 0.04 -0.22 -0.04 2.34 2.13 2k5eA3 GLU 44 HG3 0.00 -0.06 0.06 -0.04 2.34 2.30 2k5eA3 GLN 45 H -0.00 0.13 -0.23 -0.55 8.47 7.82 2k5eA3 GLN 45 HA 0.05 0.05 0.39 -0.75 4.36 4.09 2k5eA3 GLN 45 HB2 0.07 0.10 0.10 -0.04 2.15 2.38 2k5eA3 GLN 45 HB3 0.07 0.04 0.03 -0.04 2.02 2.12 2k5eA3 GLN 45 HG2 0.03 0.05 0.05 -0.04 2.40 2.48 2k5eA3 GLN 45 HG3 0.01 -0.07 0.06 -0.04 2.39 2.35 2k5eA3 GLN 45 HE21 0.00 0.00 0.05 -0.04 6.97 6.98 2k5eA3 GLN 45 HE22 0.01 0.05 0.07 -0.04 7.69 7.78 2k5eA3 GLY 46 H 0.14 0.57 -0.25 -0.55 8.43 8.35 2k5eA3 GLY 46 HA2 0.28 0.06 0.45 -0.51 4.01 4.29 2k5eA3 GLY 46 HA3 0.57 0.06 0.22 -0.51 4.01 4.34 2k5eA3 ALA 47 H 0.11 0.53 -0.13 -0.55 8.40 8.36 2k5eA3 ALA 47 HA 0.12 0.04 0.40 -0.75 4.34 4.15 2k5eA3 ALA 47 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 2k5eA3 ASN 48 H 0.07 0.66 0.01 -0.55 8.53 8.72 2k5eA3 ASN 48 HA 0.05 0.02 0.43 -0.75 4.76 4.51 2k5eA3 ASN 48 HB2 0.05 0.11 0.15 -0.04 2.88 3.15 2k5eA3 ASN 48 HB3 0.04 -0.01 0.04 -0.04 2.79 2.82 2k5eA3 ASN 48 HD21 0.03 -0.01 -0.04 -0.04 7.03 6.97 2k5eA3 ASN 48 HD22 0.02 -0.10 -0.07 -0.04 7.74 7.55 2k5eA3 ALA 49 H 0.11 0.38 -0.30 -0.55 8.40 8.05 2k5eA3 ALA 49 HA 0.02 0.01 0.39 -0.75 4.34 4.01 2k5eA3 ALA 49 HB3 0.08 0.02 0.10 -0.04 1.41 1.57 2k5eA3 HIS 50 H 0.23 0.35 -0.36 -0.55 8.41 8.08 2k5eA3 HIS 50 HA 0.03 0.13 0.76 -0.75 4.63 4.79 2k5eA3 HIS 50 HB2 0.07 0.02 0.10 -0.04 3.26 3.41 2k5eA3 HIS 50 HB3 0.05 -0.03 0.10 -0.04 3.20 3.27 2k5eA3 HIS 50 HD2 0.05 0.21 -0.01 -0.04 6.97 7.17 2k5eA3 HIS 50 HE1 -0.02 -0.05 -0.08 -0.04 7.75 7.56 2k5eA3 GLY 51 H 0.09 0.32 -0.33 -0.55 8.43 7.95 2k5eA3 GLY 51 HA2 0.05 0.00 0.33 -0.51 4.01 3.88 2k5eA3 GLY 51 HA3 0.05 0.01 0.42 -0.51 4.01 3.98 2k5eA3 LEU 52 H 0.10 0.58 -0.08 -0.55 8.37 8.43 2k5eA3 LEU 52 HA 0.08 0.18 0.73 -0.75 4.35 4.60 2k5eA3 LEU 52 HB2 0.10 -0.11 -0.03 -0.04 1.64 1.56 2k5eA3 LEU 52 HB3 0.14 -0.07 -0.02 -0.04 1.64 1.64 2k5eA3 LEU 52 HG 0.16 0.08 -0.29 -0.04 1.64 1.54 2k5eA3 LEU 52 HD13 0.10 -0.01 0.03 -0.04 0.93 1.01 2k5eA3 LEU 52 HD23 0.10 0.02 -0.09 -0.04 0.89 0.88 2k5eA3 ASN 53 H 0.08 0.22 0.10 -0.55 8.53 8.38 2k5eA3 ASN 53 HA 0.04 0.15 0.74 -0.75 4.76 4.93 2k5eA3 ASN 53 HB2 0.04 0.15 0.10 -0.04 2.88 3.13 2k5eA3 ASN 53 HB3 0.07 0.00 0.21 -0.04 2.79 3.03 2k5eA3 ASN 53 HD21 0.04 0.09 0.04 -0.04 7.03 7.16 2k5eA3 ASN 53 HD22 0.02 0.05 -0.01 -0.04 7.74 7.77 2k5eA3 VAL 54 H 0.02 0.33 0.16 -0.55 8.24 8.20 2k5eA3 VAL 54 HA -0.03 0.10 0.25 -0.75 4.13 3.70 2k5eA3 VAL 54 HB -0.00 0.11 0.14 -0.04 2.12 2.33 2k5eA3 VAL 54 HG13 -0.00 0.02 0.05 -0.04 0.97 1.00 2k5eA3 VAL 54 HG23 -0.04 -0.00 -0.09 -0.04 0.95 0.77 2k5eA3 GLU 55 H -0.00 0.12 -0.21 -0.55 8.60 7.97 2k5eA3 GLU 55 HA -0.02 0.07 0.37 -0.75 4.29 3.96 2k5eA3 GLU 55 HB2 0.01 0.01 0.03 -0.04 2.09 2.10 2k5eA3 GLU 55 HB3 -0.00 0.08 0.01 -0.04 1.99 2.03 2k5eA3 GLU 55 HG2 0.00 -0.07 0.05 -0.04 2.34 2.28 2k5eA3 GLU 55 HG3 0.00 0.09 0.02 -0.04 2.34 2.40 2k5eA3 ASP 56 H 0.02 0.15 -0.25 -0.55 8.40 7.77 2k5eA3 ASP 56 HA 0.03 0.08 0.42 -0.75 4.63 4.40 2k5eA3 ASP 56 HB2 0.07 -0.05 0.11 -0.04 2.71 2.80 2k5eA3 ASP 56 HB3 0.15 0.11 0.09 -0.04 2.70 3.00 2k5eA3 ILE 57 H -0.07 0.34 -0.24 -0.55 8.25 7.72 2k5eA3 ILE 57 HA -0.89 0.09 0.45 -0.75 4.18 3.07 2k5eA3 ILE 57 HB -0.17 0.08 0.11 -0.04 1.89 1.86 2k5eA3 ILE 57 HG12 -0.33 0.04 -0.04 -0.04 1.49 1.12 2k5eA3 ILE 57 HG13 -0.05 0.20 -0.06 -0.04 1.21 1.25 2k5eA3 ILE 57 HG23 -0.33 -0.00 -0.15 -0.04 0.93 0.40 2k5eA3 ILE 57 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.68 2k5eA3 LEU 58 H -0.11 0.65 -0.01 -0.55 8.37 8.35 2k5eA3 LEU 58 HA -0.10 0.01 0.34 -0.75 4.35 3.84 2k5eA3 LEU 58 HB2 -0.04 0.07 0.10 -0.04 1.64 1.73 2k5eA3 LEU 58 HB3 -0.02 0.07 0.07 -0.04 1.64 1.71 2k5eA3 LEU 58 HG -0.06 0.27 0.02 -0.04 1.64 1.82 2k5eA3 LEU 58 HD13 -0.03 -0.04 -0.02 -0.04 0.93 0.80 2k5eA3 LEU 58 HD23 -0.05 0.05 -0.29 -0.04 0.89 0.55 2k5eA3 ARG 59 H -0.07 0.41 -0.44 -0.55 8.46 7.81 2k5eA3 ARG 59 HA -0.04 0.00 0.39 -0.75 4.34 3.94 2k5eA3 ARG 59 HB2 -0.01 0.03 0.12 -0.04 1.90 2.01 2k5eA3 ARG 59 HB3 -0.01 0.30 0.17 -0.04 1.80 2.22 2k5eA3 ARG 59 HG2 0.01 -0.01 -0.29 -0.04 1.67 1.34 2k5eA3 ARG 59 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.59 2k5eA3 ARG 59 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.17 2k5eA3 ARG 59 HD3 0.03 -0.04 0.01 -0.04 3.22 3.17 2k5eA3 ASP 60 H -0.11 0.41 -0.14 -0.55 8.40 8.02 2k5eA3 ASP 60 HA -0.03 0.07 0.39 -0.75 4.63 4.31 2k5eA3 ASP 60 HB2 0.05 0.06 0.12 -0.04 2.71 2.91 2k5eA3 ASP 60 HB3 -0.12 0.03 0.06 -0.04 2.70 2.63 2k5eA3 LEU 61 H -0.23 0.50 -0.16 -0.55 8.37 7.94 2k5eA3 LEU 61 HA -0.50 0.02 0.41 -0.75 4.35 3.52 2k5eA3 LEU 61 HB2 -0.23 0.08 0.14 -0.04 1.64 1.59 2k5eA3 LEU 61 HB3 -0.62 -0.05 -0.03 -0.04 1.64 0.90 2k5eA3 LEU 61 HG -0.26 0.20 -0.06 -0.04 1.64 1.48 2k5eA3 LEU 61 HD13 -0.09 -0.03 -0.18 -0.04 0.93 0.59 2k5eA3 LEU 61 HD23 -0.19 -0.01 -0.05 -0.04 0.89 0.59 2k5eA3 ASN 62 H -0.20 0.78 -0.04 -0.55 8.53 8.52 2k5eA3 ASN 62 HA -0.00 -0.01 0.56 -0.75 4.76 4.55 2k5eA3 ASN 62 HB2 -0.04 0.21 0.14 -0.04 2.88 3.15 2k5eA3 ASN 62 HB3 0.01 -0.04 0.07 -0.04 2.79 2.79 2k5eA3 ASN 62 HD21 -0.00 0.54 0.13 -0.04 7.03 7.66 2k5eA3 ASN 62 HD22 0.09 0.28 0.06 -0.04 7.74 8.12 2k5eA3 ALA 63 H -0.15 0.38 -0.39 -0.55 8.40 7.70 2k5eA3 ALA 63 HA -0.16 0.00 0.44 -0.75 4.34 3.87 2k5eA3 ALA 63 HB3 0.03 0.09 0.09 -0.04 1.41 1.58 2k5eA3 LEU 64 H -0.29 0.36 -0.47 -0.55 8.37 7.42 2k5eA3 LEU 64 HA -0.10 0.04 0.44 -0.75 4.35 3.98 2k5eA3 LEU 64 HB2 -0.60 0.20 0.08 -0.04 1.64 1.28 2k5eA3 LEU 64 HB3 -0.19 -0.10 0.02 -0.04 1.64 1.33 2k5eA3 LEU 64 HG -0.29 0.25 0.12 -0.04 1.64 1.68 2k5eA3 LEU 64 HD13 -0.28 -0.05 -0.15 -0.04 0.93 0.40 2k5eA3 LEU 64 HD23 -0.06 -0.03 -0.05 -0.04 0.89 0.71 2k5eA3 ALA 65 H -0.21 0.24 -0.35 -0.55 8.40 7.54 2k5eA3 ALA 65 HA -0.10 0.10 0.55 -0.75 4.34 4.13 2k5eA3 ALA 65 HB3 0.08 0.01 0.11 -0.04 1.41 1.57 2k5eA3 LEU 66 H -0.16 0.34 -0.07 -0.55 8.37 7.93 2k5eA3 LEU 66 HA -0.22 0.06 0.52 -0.75 4.35 3.95 2k5eA3 LEU 66 HB2 -0.38 0.06 0.04 -0.04 1.64 1.32 2k5eA3 LEU 66 HB3 -0.76 -0.02 0.00 -0.04 1.64 0.81 2k5eA3 LEU 66 HG -0.10 0.14 0.02 -0.04 1.64 1.65 2k5eA3 LEU 66 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.76 2k5eA3 LEU 66 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.82 2k5eA3 GLU 67 H -0.22 0.52 -0.24 -0.55 8.60 8.11 2k5eA3 GLU 67 HA -0.06 0.03 0.33 -0.75 4.29 3.84 2k5eA3 GLU 67 HB2 -0.07 0.14 0.11 -0.04 2.09 2.23 2k5eA3 GLU 67 HB3 -0.01 -0.09 -0.00 -0.04 1.99 1.85 2k5eA3 GLU 67 HG2 0.01 0.04 -0.01 -0.04 2.34 2.33 2k5eA3 GLU 67 HG3 -0.01 0.14 -0.38 -0.04 2.34 2.04 2k5eA3 HIS 68 H -0.38 0.73 0.21 -0.55 8.41 8.43 2k5eA3 HIS 68 HA -0.05 -0.01 0.26 -0.75 4.63 4.07 2k5eA3 HIS 68 HB2 -0.14 -0.06 0.02 -0.04 3.26 3.05 2k5eA3 HIS 68 HB3 -0.04 0.01 0.13 -0.04 3.20 3.25 2k5eA3 HIS 68 HD2 -0.23 -0.05 0.05 -0.04 6.97 6.69 2k5eA3 HIS 68 HE1 -0.03 -0.03 0.08 -0.04 7.75 7.73 2k5eA3 HIS 69 H 0.08 0.25 0.32 -0.55 8.41 8.51 2k5eA3 HIS 69 HA -0.12 0.10 0.88 -0.75 4.63 4.73 2k5eA3 HIS 69 HB2 -0.01 -0.01 0.15 -0.04 3.26 3.36 2k5eA3 HIS 69 HB3 -0.00 0.01 -0.03 -0.04 3.20 3.13 2k5eA3 HIS 69 HD2 -0.06 0.16 0.02 -0.04 6.97 7.05 2k5eA3 HIS 69 HE1 -0.04 -0.05 -0.04 -0.04 7.75 7.58 2k5eA3 HIS 70 H -0.11 0.15 0.02 -0.55 8.41 7.92 2k5eA3 HIS 70 HA 0.11 0.03 0.35 -0.75 4.63 4.37 2k5eA3 HIS 70 HB2 0.08 -0.00 -0.02 -0.04 3.26 3.28 2k5eA3 HIS 70 HB3 0.07 0.00 -0.15 -0.04 3.20 3.08 2k5eA3 HIS 70 HD2 0.04 -0.00 -0.10 -0.04 6.97 6.87 2k5eA3 HIS 70 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70 2k5eA3 HIS 71 H 0.28 0.12 0.17 -0.55 8.41 8.43 2k5eA3 HIS 71 HA 0.10 0.11 0.44 -0.75 4.63 4.53 2k5eA3 HIS 71 HB2 0.08 0.04 0.14 -0.04 3.26 3.48 2k5eA3 HIS 71 HB3 0.10 -0.05 0.14 -0.04 3.20 3.35 2k5eA3 HIS 71 HD2 0.05 0.01 0.03 -0.04 6.97 7.02 2k5eA3 HIS 71 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 2k5eA3 HIS 72 H 0.24 0.11 -0.05 -0.55 8.41 8.16 2k5eA3 HIS 72 HA -0.00 0.15 0.59 -0.75 4.63 4.61 2k5eA3 HIS 72 HB2 -0.05 0.08 -0.14 -0.04 3.26 3.12 2k5eA3 HIS 72 HB3 0.08 -0.04 0.03 -0.04 3.20 3.23 2k5eA3 HIS 72 HD2 -0.03 0.03 0.04 -0.04 6.97 6.97 2k5eA3 HIS 72 HE1 0.02 0.01 -0.06 -0.04 7.75 7.68 2k5eA3 HIS 73 H -0.27 0.20 -0.03 -0.55 8.41 7.76 2k5eA3 HIS 73 HA -0.14 0.12 0.26 -0.75 4.63 4.13 2k5eA3 HIS 73 HB2 -0.10 0.03 0.02 -0.04 3.26 3.17 2k5eA3 HIS 73 HB3 -0.22 0.02 0.07 -0.04 3.20 3.02 2k5eA3 HIS 73 HD2 -0.05 0.00 -0.00 -0.04 6.97 6.87 2k5eA3 HIS 73 HE1 -0.04 0.00 0.01 -0.04 7.75 7.67