============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 29 1.000 -12.171 -2.987 -6.598 -99.200 -91.000 HIS 36 0.900 -9.483 -8.398 -4.823 -99.200 -91.000 HIS 38 0.900 -12.925 -0.027 1.134 -99.200 -91.000 TYR 42 0.840 -1.998 0.984 -2.841 -99.200 -91.000 HIS 56 0.900 1.316 -3.600 -2.424 -99.200 -91.000 PHE 57 1.000 8.705 -2.427 -1.635 -99.200 -91.000 PHE 58 1.000 1.683 -8.172 -1.491 -99.200 -91.000 TYR 64 0.840 4.205 -2.931 6.398 -99.200 -91.000 HIS 68 0.900 6.927 3.656 7.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x62A16 GLY 1 HA2 0.01 -0.09 0.21 -0.51 4.01 3.63 1x62A16 GLY 1 HA3 0.00 -0.03 0.16 -0.51 4.01 3.63 1x62A16 SER 2 H 0.01 0.06 0.10 -0.55 8.46 8.07 1x62A16 SER 2 HA 0.00 0.12 0.63 -0.75 4.49 4.48 1x62A16 SER 2 HB2 0.01 -0.05 0.08 -0.04 3.95 3.95 1x62A16 SER 2 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 1x62A16 SER 3 H -0.00 0.22 0.23 -0.55 8.46 8.37 1x62A16 SER 3 HA -0.00 0.13 0.80 -0.75 4.49 4.66 1x62A16 SER 3 HB2 -0.02 0.07 -0.20 -0.04 3.95 3.76 1x62A16 SER 3 HB3 -0.01 0.03 -0.02 -0.04 3.93 3.89 1x62A16 GLY 4 H 0.00 0.14 0.01 -0.55 8.43 8.04 1x62A16 GLY 4 HA2 0.00 0.19 0.66 -0.51 4.01 4.35 1x62A16 GLY 4 HA3 0.01 -0.04 0.38 -0.51 4.01 3.84 1x62A16 SER 5 H 0.01 0.13 0.13 -0.55 8.46 8.19 1x62A16 SER 5 HA 0.02 0.03 0.30 -0.75 4.49 4.09 1x62A16 SER 5 HB2 0.03 0.03 0.15 -0.04 3.95 4.11 1x62A16 SER 5 HB3 0.03 -0.07 -0.08 -0.04 3.93 3.77 1x62A16 SER 6 H 0.01 0.02 -0.24 -0.55 8.46 7.70 1x62A16 SER 6 HA 0.00 0.22 0.91 -0.75 4.49 4.87 1x62A16 SER 6 HB2 0.00 -0.06 -0.01 -0.04 3.95 3.85 1x62A16 SER 6 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.84 1x62A16 GLY 7 H 0.00 0.26 0.04 -0.55 8.43 8.19 1x62A16 GLY 7 HA2 0.00 -0.02 0.36 -0.51 4.01 3.85 1x62A16 GLY 7 HA3 0.00 0.13 0.26 -0.51 4.01 3.89 1x62A16 SER 8 H 0.00 0.14 0.10 -0.55 8.46 8.15 1x62A16 SER 8 HA 0.00 0.09 0.41 -0.75 4.49 4.23 1x62A16 SER 8 HB2 0.00 0.04 0.02 -0.04 3.95 3.97 1x62A16 SER 8 HB3 0.00 0.01 0.12 -0.04 3.93 4.02 1x62A16 ILE 9 H 0.00 0.08 -0.12 -0.55 8.25 7.66 1x62A16 ILE 9 HA 0.00 0.18 0.85 -0.75 4.18 4.46 1x62A16 ILE 9 HB 0.00 0.04 -0.09 -0.04 1.89 1.80 1x62A16 ILE 9 HG12 0.00 -0.01 -0.22 -0.04 1.49 1.22 1x62A16 ILE 9 HG13 0.00 -0.01 -0.04 -0.04 1.21 1.12 1x62A16 ILE 9 HG23 0.00 -0.01 0.07 -0.04 0.93 0.95 1x62A16 ILE 9 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 1x62A16 GLY 10 H 0.00 0.18 -0.09 -0.55 8.43 7.97 1x62A16 GLY 10 HA2 0.00 -0.00 0.29 -0.51 4.01 3.79 1x62A16 GLY 10 HA3 0.00 0.13 0.57 -0.51 4.01 4.20 1x62A16 ASN 11 H 0.00 0.20 0.12 -0.55 8.53 8.31 1x62A16 ASN 11 HA 0.00 0.14 0.81 -0.75 4.76 4.96 1x62A16 ASN 11 HB2 -0.00 0.05 0.05 -0.04 2.88 2.94 1x62A16 ASN 11 HB3 0.00 -0.04 -0.17 -0.04 2.79 2.54 1x62A16 ASN 11 HD21 -0.00 -0.12 0.01 -0.04 7.03 6.87 1x62A16 ASN 11 HD22 -0.00 0.01 -0.00 -0.04 7.74 7.71 1x62A16 ALA 12 H 0.00 0.12 0.05 -0.55 8.40 8.03 1x62A16 ALA 12 HA -0.00 0.06 0.45 -0.75 4.34 4.10 1x62A16 ALA 12 HB3 -0.00 0.03 -0.01 -0.04 1.41 1.38 1x62A16 GLN 13 H -0.01 0.07 0.13 -0.55 8.47 8.12 1x62A16 GLN 13 HA -0.01 0.14 0.51 -0.75 4.36 4.25 1x62A16 GLN 13 HB2 -0.01 -0.08 0.20 -0.04 2.15 2.22 1x62A16 GLN 13 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 1x62A16 GLN 13 HG2 -0.00 -0.03 0.09 -0.04 2.40 2.41 1x62A16 GLN 13 HG3 -0.01 0.01 0.05 -0.04 2.39 2.40 1x62A16 GLN 13 HE21 -0.00 -0.02 -0.07 -0.04 6.97 6.84 1x62A16 GLN 13 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.61 1x62A16 LYS 14 H -0.02 0.09 0.09 -0.55 8.42 8.02 1x62A16 LYS 14 HA -0.04 0.22 0.91 -0.75 4.32 4.66 1x62A16 LYS 14 HB2 -0.03 -0.06 0.06 -0.04 1.87 1.81 1x62A16 LYS 14 HB3 -0.05 0.03 -0.09 -0.04 1.79 1.64 1x62A16 LYS 14 HG2 -0.03 0.00 -0.04 -0.04 1.46 1.35 1x62A16 LYS 14 HG3 -0.03 0.08 0.01 -0.04 1.46 1.48 1x62A16 LYS 14 HD2 -0.02 -0.21 -0.47 -0.04 1.69 0.96 1x62A16 LYS 14 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.53 1x62A16 LYS 14 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1x62A16 LYS 14 HE3 -0.02 0.14 -0.09 -0.04 2.99 2.98 1x62A16 LEU 15 H -0.08 0.25 0.11 -0.55 8.37 8.10 1x62A16 LEU 15 HA -0.13 0.19 0.70 -0.75 4.35 4.36 1x62A16 LEU 15 HB2 -0.08 -0.14 -0.12 -0.04 1.64 1.26 1x62A16 LEU 15 HB3 -0.12 0.36 -0.01 -0.04 1.64 1.83 1x62A16 LEU 15 HG -0.04 -0.17 -0.97 -0.04 1.64 0.42 1x62A16 LEU 15 HD13 -0.02 -0.02 -0.21 -0.04 0.93 0.64 1x62A16 LEU 15 HD23 -0.02 0.07 0.04 -0.04 0.89 0.93 1x62A16 PRO 16 HA -0.33 0.09 0.39 -0.51 4.44 4.08 1x62A16 PRO 16 HB2 -0.59 0.00 -0.02 -0.04 2.28 1.63 1x62A16 PRO 16 HB3 -0.97 0.06 0.01 -0.04 2.02 1.08 1x62A16 PRO 16 HG2 -0.88 -0.03 0.03 -0.04 2.03 1.11 1x62A16 PRO 16 HG3 -0.91 0.06 -0.01 -0.04 2.03 1.13 1x62A16 PRO 16 HD2 -0.30 0.21 0.13 -0.04 3.68 3.68 1x62A16 PRO 16 HD3 -0.29 0.14 0.09 -0.04 3.65 3.55 1x62A16 MET 17 H -0.15 0.25 0.24 -0.55 8.47 8.27 1x62A16 MET 17 HA -0.11 -0.05 0.03 -0.75 4.52 3.63 1x62A16 MET 17 HB2 -0.06 0.00 0.10 -0.04 2.15 2.14 1x62A16 MET 17 HB3 -0.04 0.11 -0.18 -0.04 2.03 1.88 1x62A16 MET 17 HG2 -0.04 -0.15 -0.27 -0.04 2.63 2.13 1x62A16 MET 17 HG3 -0.06 0.07 0.01 -0.04 2.56 2.54 1x62A16 MET 17 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 1x62A16 CYS 18 H -0.10 0.51 0.23 -0.55 8.50 8.58 1x62A16 CYS 18 HA -0.14 0.12 0.31 -0.75 4.58 4.13 1x62A16 CYS 18 HB2 -0.19 0.19 0.20 -0.04 2.97 3.13 1x62A16 CYS 18 HB3 0.07 -0.41 0.20 -0.04 2.97 2.79 1x62A16 ASP 19 H -0.00 -0.03 0.35 -0.55 8.40 8.17 1x62A16 ASP 19 HA 0.01 0.27 0.78 -0.75 4.63 4.94 1x62A16 ASP 19 HB2 0.02 0.12 0.13 -0.04 2.71 2.94 1x62A16 ASP 19 HB3 0.02 -0.11 0.10 -0.04 2.70 2.67 1x62A16 LYS 20 H 0.04 -0.12 0.14 -0.55 8.42 7.92 1x62A16 LYS 20 HA 0.02 0.17 0.42 -0.75 4.32 4.17 1x62A16 LYS 20 HB2 0.04 0.00 0.13 -0.04 1.87 2.00 1x62A16 LYS 20 HB3 0.06 -0.21 0.16 -0.04 1.79 1.76 1x62A16 LYS 20 HG2 0.03 -0.01 -0.08 -0.04 1.46 1.36 1x62A16 LYS 20 HG3 0.02 0.06 0.05 -0.04 1.46 1.54 1x62A16 LYS 20 HD2 0.00 0.07 0.01 -0.04 1.69 1.73 1x62A16 LYS 20 HD3 0.03 -0.15 0.11 -0.04 1.68 1.63 1x62A16 LYS 20 HE2 0.02 -0.08 0.01 -0.04 2.99 2.89 1x62A16 LYS 20 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 1x62A16 CYS 21 H 0.07 -0.16 -0.07 -0.55 8.50 7.79 1x62A16 CYS 21 HA 0.03 0.24 0.66 -0.75 4.58 4.75 1x62A16 CYS 21 HB2 0.04 0.09 -0.11 -0.04 2.97 2.94 1x62A16 CYS 21 HB3 0.03 0.05 0.01 -0.04 2.97 3.02 1x62A16 GLY 22 H 0.06 -0.23 -0.13 -0.55 8.43 7.58 1x62A16 GLY 22 HA2 0.01 0.41 0.14 -0.51 4.01 4.06 1x62A16 GLY 22 HA3 0.02 0.27 0.82 -0.51 4.01 4.61 1x62A16 THR 23 H 0.05 -0.04 0.16 -0.55 8.28 7.91 1x62A16 THR 23 HA 0.02 0.24 0.83 -0.75 4.39 4.73 1x62A16 THR 23 HB 0.07 0.11 -0.05 -0.04 4.32 4.40 1x62A16 THR 23 HG23 0.03 0.02 -0.27 -0.04 1.22 0.96 1x62A16 GLY 24 H 0.00 0.20 0.07 -0.55 8.43 8.15 1x62A16 GLY 24 HA2 -0.07 -0.01 0.16 -0.51 4.01 3.58 1x62A16 GLY 24 HA3 -0.03 0.08 0.25 -0.51 4.01 3.80 1x62A16 ILE 25 H -0.18 0.16 -0.16 -0.55 8.25 7.52 1x62A16 ILE 25 HA 0.02 -0.00 0.40 -0.75 4.18 3.84 1x62A16 ILE 25 HB -0.46 0.02 0.00 -0.04 1.89 1.41 1x62A16 ILE 25 HG12 -1.20 -0.17 -0.05 -0.04 1.49 0.04 1x62A16 ILE 25 HG13 -0.43 0.03 0.13 -0.04 1.21 0.90 1x62A16 ILE 25 HG23 -0.18 -0.01 -0.25 -0.04 0.93 0.45 1x62A16 ILE 25 HD13 -0.46 -0.02 -0.33 -0.04 0.88 0.03 1x62A16 VAL 26 H 0.14 0.18 0.12 -0.55 8.24 8.13 1x62A16 VAL 26 HA 0.06 0.13 0.82 -0.75 4.13 4.38 1x62A16 VAL 26 HB 0.04 0.10 -0.14 -0.04 2.12 2.08 1x62A16 VAL 26 HG13 0.08 -0.00 0.08 -0.04 0.97 1.08 1x62A16 VAL 26 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.85 1x62A16 GLY 27 H 0.11 0.14 0.09 -0.55 8.43 8.22 1x62A16 GLY 27 HA2 0.07 0.01 0.32 -0.51 4.01 3.91 1x62A16 GLY 27 HA3 0.08 0.05 0.61 -0.51 4.01 4.24 1x62A16 VAL 28 H 0.05 0.08 0.20 -0.55 8.24 8.02 1x62A16 VAL 28 HA -0.13 0.06 0.48 -0.75 4.13 3.80 1x62A16 VAL 28 HB -0.02 -0.00 0.14 -0.04 2.12 2.19 1x62A16 VAL 28 HG13 0.04 -0.01 0.09 -0.04 0.97 1.05 1x62A16 VAL 28 HG23 -0.05 -0.02 -0.01 -0.04 0.95 0.83 1x62A16 PHE 29 H -0.35 0.26 0.24 -0.55 8.34 7.93 1x62A16 PHE 29 HA 0.02 -0.04 0.48 -0.75 4.62 4.32 1x62A16 PHE 29 HB2 -0.06 0.22 0.15 -0.04 3.15 3.42 1x62A16 PHE 29 HB3 -0.02 0.13 -0.27 -0.04 3.06 2.87 1x62A16 PHE 29 HD2 -0.01 0.12 -0.57 -0.04 7.28 6.78 1x62A16 PHE 29 HE2 0.06 -0.01 -0.09 -0.04 7.38 7.29 1x62A16 PHE 29 HZ 0.02 -0.00 -0.05 -0.04 7.32 7.25 1x62A16 VAL 30 H 0.19 0.29 -0.06 -0.55 8.24 8.12 1x62A16 VAL 30 HA -0.09 0.14 0.77 -0.75 4.13 4.20 1x62A16 VAL 30 HB -0.09 -0.05 -0.05 -0.04 2.12 1.89 1x62A16 VAL 30 HG13 -0.66 0.04 -0.23 -0.04 0.97 0.07 1x62A16 VAL 30 HG23 -0.05 -0.03 -0.15 -0.04 0.95 0.68 1x62A16 LYS 31 H -0.02 0.21 0.14 -0.55 8.42 8.19 1x62A16 LYS 31 HA 0.14 0.04 0.70 -0.75 4.32 4.45 1x62A16 LYS 31 HB2 0.28 -0.02 0.06 -0.04 1.87 2.15 1x62A16 LYS 31 HB3 0.03 -0.02 0.11 -0.04 1.79 1.87 1x62A16 LYS 31 HG2 0.08 0.02 0.02 -0.04 1.46 1.55 1x62A16 LYS 31 HG3 0.28 -0.05 -0.03 -0.04 1.46 1.62 1x62A16 LYS 31 HD2 0.01 -0.12 -0.14 -0.04 1.69 1.40 1x62A16 LYS 31 HD3 -0.11 0.22 -0.48 -0.04 1.68 1.27 1x62A16 LYS 31 HE2 -0.05 0.28 -0.03 -0.04 2.99 3.15 1x62A16 LYS 31 HE3 0.03 -0.06 -0.08 -0.04 2.99 2.83 1x62A16 LEU 32 H -0.25 0.43 0.31 -0.55 8.37 8.30 1x62A16 LEU 32 HA -0.07 0.14 0.71 -0.75 4.35 4.38 1x62A16 LEU 32 HB2 -0.09 0.05 -0.28 -0.04 1.64 1.28 1x62A16 LEU 32 HB3 0.10 -0.14 -0.00 -0.04 1.64 1.55 1x62A16 LEU 32 HG -0.18 0.04 -0.31 -0.04 1.64 1.16 1x62A16 LEU 32 HD13 -0.08 -0.01 -0.21 -0.04 0.93 0.58 1x62A16 LEU 32 HD23 -0.34 0.02 -0.12 -0.04 0.89 0.41 1x62A16 ARG 33 H 0.12 0.11 0.09 -0.55 8.46 8.23 1x62A16 ARG 33 HA 0.02 0.08 0.33 -0.75 4.34 4.02 1x62A16 ARG 33 HB2 0.18 -0.11 0.16 -0.04 1.90 2.09 1x62A16 ARG 33 HB3 0.04 0.07 0.03 -0.04 1.80 1.89 1x62A16 ARG 33 HG2 0.09 0.02 0.04 -0.04 1.67 1.78 1x62A16 ARG 33 HG3 0.07 0.04 0.08 -0.04 1.67 1.82 1x62A16 ARG 33 HD2 0.28 -0.09 0.11 -0.04 3.22 3.48 1x62A16 ARG 33 HD3 0.38 0.01 0.04 -0.04 3.22 3.60 1x62A16 ASP 34 H 0.01 -0.03 -0.06 -0.55 8.40 7.77 1x62A16 ASP 34 HA -0.03 0.27 0.90 -0.75 4.63 5.02 1x62A16 ASP 34 HB2 -0.05 -0.07 0.01 -0.04 2.71 2.56 1x62A16 ASP 34 HB3 -0.02 0.02 0.06 -0.04 2.70 2.72 1x62A16 ARG 35 H -0.06 -0.14 -0.26 -0.55 8.46 7.45 1x62A16 ARG 35 HA 0.03 0.28 0.85 -0.75 4.34 4.74 1x62A16 ARG 35 HB2 0.07 -0.10 -0.06 -0.04 1.90 1.78 1x62A16 ARG 35 HB3 0.03 0.03 0.05 -0.04 1.80 1.86 1x62A16 ARG 35 HG2 -0.00 -0.10 -0.26 -0.04 1.67 1.26 1x62A16 ARG 35 HG3 0.06 0.03 -0.09 -0.04 1.67 1.63 1x62A16 ARG 35 HD2 0.03 0.14 -0.01 -0.04 3.22 3.34 1x62A16 ARG 35 HD3 0.01 0.00 -0.06 -0.04 3.22 3.13 1x62A16 HIS 36 H 0.06 0.28 0.13 -0.55 8.41 8.33 1x62A16 HIS 36 HA -0.03 0.07 0.87 -0.75 4.63 4.79 1x62A16 HIS 36 HB2 -0.17 0.07 -0.14 -0.04 3.26 2.97 1x62A16 HIS 36 HB3 -0.29 0.04 -0.03 -0.04 3.20 2.87 1x62A16 HIS 36 HD2 0.03 -0.04 -0.05 -0.04 6.97 6.86 1x62A16 HIS 36 HE1 -0.02 0.05 -0.19 -0.04 7.75 7.54 1x62A16 ARG 37 H 0.03 0.63 0.27 -0.55 8.46 8.84 1x62A16 ARG 37 HA -0.05 -0.08 0.80 -0.75 4.34 4.26 1x62A16 ARG 37 HB2 0.00 0.12 -0.07 -0.04 1.90 1.91 1x62A16 ARG 37 HB3 0.08 -0.05 0.10 -0.04 1.80 1.88 1x62A16 ARG 37 HG2 0.02 -0.43 0.29 -0.04 1.67 1.51 1x62A16 ARG 37 HG3 0.01 0.11 -0.22 -0.04 1.67 1.53 1x62A16 ARG 37 HD2 0.05 0.10 -0.13 -0.04 3.22 3.20 1x62A16 ARG 37 HD3 0.06 -0.06 -0.15 -0.04 3.22 3.03 1x62A16 HIS 38 H 0.11 0.02 0.25 -0.55 8.41 8.24 1x62A16 HIS 38 HA 0.11 0.31 0.76 -0.75 4.63 5.06 1x62A16 HIS 38 HB2 0.05 -0.08 0.25 -0.04 3.26 3.44 1x62A16 HIS 38 HB3 0.06 -0.03 0.19 -0.04 3.20 3.37 1x62A16 HIS 38 HD2 0.06 0.14 0.12 -0.04 6.97 7.25 1x62A16 HIS 38 HE1 -0.01 0.03 -0.04 -0.04 7.75 7.69 1x62A16 PRO 39 HA 0.11 0.10 0.36 -0.51 4.44 4.50 1x62A16 PRO 39 HB2 0.07 0.07 -0.00 -0.04 2.28 2.38 1x62A16 PRO 39 HB3 0.07 0.02 -0.04 -0.04 2.02 2.04 1x62A16 PRO 39 HG2 0.10 0.05 0.02 -0.04 2.03 2.16 1x62A16 PRO 39 HG3 0.12 0.19 -0.01 -0.04 2.03 2.29 1x62A16 PRO 39 HD2 0.33 0.07 0.29 -0.04 3.68 4.33 1x62A16 PRO 39 HD3 0.26 0.32 0.33 -0.04 3.65 4.51 1x62A16 GLU 40 H 0.15 -0.09 -0.41 -0.55 8.60 7.70 1x62A16 GLU 40 HA 0.07 0.25 0.88 -0.75 4.29 4.73 1x62A16 GLU 40 HB2 0.02 0.09 0.01 -0.04 2.09 2.17 1x62A16 GLU 40 HB3 0.03 0.07 -0.06 -0.04 1.99 1.99 1x62A16 GLU 40 HG2 0.04 -0.20 0.06 -0.04 2.34 2.19 1x62A16 GLU 40 HG3 0.00 0.05 -0.13 -0.04 2.34 2.22 1x62A16 CYS 41 H 0.15 -0.14 -0.06 -0.55 8.50 7.90 1x62A16 CYS 41 HA 0.06 0.25 0.52 -0.75 4.58 4.66 1x62A16 CYS 41 HB2 0.16 -0.22 0.21 -0.04 2.97 3.07 1x62A16 CYS 41 HB3 0.09 0.07 0.12 -0.04 2.97 3.21 1x62A16 TYR 42 H 0.20 0.25 -0.21 -0.55 8.29 7.98 1x62A16 TYR 42 HA -0.05 0.00 0.22 -0.75 4.56 3.99 1x62A16 TYR 42 HB2 -0.00 0.07 0.00 -0.04 3.06 3.09 1x62A16 TYR 42 HB3 0.01 -0.03 -0.17 -0.04 2.98 2.74 1x62A16 TYR 42 HD2 -0.09 -0.01 -0.12 -0.04 7.15 6.89 1x62A16 TYR 42 HE2 -0.21 0.05 -0.53 -0.04 6.85 6.12 1x62A16 VAL 43 H 0.02 0.01 -1.26 -0.55 8.24 6.46 1x62A16 VAL 43 HA -0.19 0.00 0.21 -0.75 4.13 3.40 1x62A16 VAL 43 HB -0.03 -0.30 -0.63 -0.04 2.12 1.12 1x62A16 VAL 43 HG13 -0.00 -0.03 -0.27 -0.04 0.97 0.62 1x62A16 VAL 43 HG23 0.00 0.09 -0.07 -0.04 0.95 0.94 1x62A16 CYS 44 H -0.07 0.14 0.20 -0.55 8.50 8.23 1x62A16 CYS 44 HA -0.04 0.19 0.35 -0.75 4.58 4.32 1x62A16 CYS 44 HB2 0.05 0.07 0.20 -0.04 2.97 3.25 1x62A16 CYS 44 HB3 0.08 -0.40 0.23 -0.04 2.97 2.83 1x62A16 THR 45 H 0.05 0.11 0.38 -0.55 8.28 8.27 1x62A16 THR 45 HA 0.01 0.26 0.67 -0.75 4.39 4.58 1x62A16 THR 45 HB 0.01 -0.12 0.12 -0.04 4.32 4.28 1x62A16 THR 45 HG23 0.06 0.02 -0.04 -0.04 1.22 1.22 1x62A16 ASP 46 H 0.27 -0.13 0.09 -0.55 8.40 8.09 1x62A16 ASP 46 HA 0.02 0.19 0.44 -0.75 4.63 4.52 1x62A16 ASP 46 HB2 -0.14 -0.02 0.14 -0.04 2.71 2.65 1x62A16 ASP 46 HB3 -0.19 -0.21 0.16 -0.04 2.70 2.42 1x62A16 CYS 47 H 0.22 -0.17 -0.03 -0.55 8.50 7.98 1x62A16 CYS 47 HA 0.08 0.26 0.68 -0.75 4.58 4.84 1x62A16 CYS 47 HB2 0.08 0.08 -0.08 -0.04 2.97 3.00 1x62A16 CYS 47 HB3 0.20 0.06 0.03 -0.04 2.97 3.21 1x62A16 GLY 48 H 0.08 -0.26 -0.01 -0.55 8.43 7.69 1x62A16 GLY 48 HA2 0.01 0.38 0.15 -0.51 4.01 4.05 1x62A16 GLY 48 HA3 0.02 0.31 0.85 -0.51 4.01 4.68 1x62A16 THR 49 H 0.00 -0.14 0.20 -0.55 8.28 7.80 1x62A16 THR 49 HA -0.01 0.29 0.87 -0.75 4.39 4.78 1x62A16 THR 49 HB -0.01 0.03 0.01 -0.04 4.32 4.31 1x62A16 THR 49 HG23 -0.03 -0.03 -0.05 -0.04 1.22 1.07 1x62A16 ASN 50 H -0.02 0.19 0.15 -0.55 8.53 8.32 1x62A16 ASN 50 HA -0.04 0.07 0.38 -0.75 4.76 4.41 1x62A16 ASN 50 HB2 0.00 0.01 0.20 -0.04 2.88 3.05 1x62A16 ASN 50 HB3 0.02 -0.07 0.06 -0.04 2.79 2.77 1x62A16 ASN 50 HD21 0.04 -0.03 0.05 -0.04 7.03 7.05 1x62A16 ASN 50 HD22 0.03 0.09 0.06 -0.04 7.74 7.88 1x62A16 LEU 51 H -0.28 0.24 0.03 -0.55 8.37 7.82 1x62A16 LEU 51 HA -0.08 0.11 0.73 -0.75 4.35 4.35 1x62A16 LEU 51 HB2 -1.29 0.10 -0.16 -0.04 1.64 0.24 1x62A16 LEU 51 HB3 -0.22 0.22 -0.08 -0.04 1.64 1.52 1x62A16 LEU 51 HG -0.29 0.15 -0.02 -0.04 1.64 1.44 1x62A16 LEU 51 HD13 -0.27 0.09 -0.20 -0.04 0.93 0.50 1x62A16 LEU 51 HD23 -0.05 -0.06 -0.07 -0.04 0.89 0.66 1x62A16 LYS 52 H 0.08 0.04 -0.35 -0.55 8.42 7.64 1x62A16 LYS 52 HA 0.37 0.09 0.27 -0.75 4.32 4.29 1x62A16 LYS 52 HB2 0.13 0.01 0.06 -0.04 1.87 2.03 1x62A16 LYS 52 HB3 0.08 -0.08 0.03 -0.04 1.79 1.78 1x62A16 LYS 52 HG2 0.05 0.01 -0.03 -0.04 1.46 1.44 1x62A16 LYS 52 HG3 0.05 0.05 -0.19 -0.04 1.46 1.34 1x62A16 LYS 52 HD2 0.08 -0.01 0.02 -0.04 1.69 1.74 1x62A16 LYS 52 HD3 0.05 0.01 -0.00 -0.04 1.68 1.70 1x62A16 LYS 52 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1x62A16 LYS 52 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 1x62A16 GLN 53 H 0.06 -0.01 -0.24 -0.55 8.47 7.73 1x62A16 GLN 53 HA 0.05 0.24 0.76 -0.75 4.36 4.66 1x62A16 GLN 53 HB2 0.03 -0.10 0.10 -0.04 2.15 2.13 1x62A16 GLN 53 HB3 0.02 0.06 -0.03 -0.04 2.02 2.04 1x62A16 GLN 53 HG2 0.02 0.08 -0.07 -0.04 2.40 2.39 1x62A16 GLN 53 HG3 0.03 -0.09 -0.08 -0.04 2.39 2.21 1x62A16 GLN 53 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.90 1x62A16 GLN 53 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1x62A16 LYS 54 H 0.03 0.01 0.00 -0.55 8.42 7.90 1x62A16 LYS 54 HA 0.02 0.02 0.35 -0.75 4.32 3.96 1x62A16 LYS 54 HB2 0.00 0.00 0.14 -0.04 1.87 1.97 1x62A16 LYS 54 HB3 0.02 -0.07 0.08 -0.04 1.79 1.78 1x62A16 LYS 54 HG2 0.01 0.01 0.09 -0.04 1.46 1.53 1x62A16 LYS 54 HG3 0.01 -0.07 0.14 -0.04 1.46 1.50 1x62A16 LYS 54 HD2 -0.02 0.20 0.06 -0.04 1.69 1.88 1x62A16 LYS 54 HD3 -0.01 -0.10 0.03 -0.04 1.68 1.56 1x62A16 LYS 54 HE2 -0.00 -0.00 0.06 -0.04 2.99 3.00 1x62A16 LYS 54 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.93 1x62A16 GLY 55 H 0.05 0.12 -0.46 -0.55 8.43 7.60 1x62A16 GLY 55 HA2 0.10 0.11 0.28 -0.51 4.01 3.98 1x62A16 GLY 55 HA3 -0.02 0.18 0.90 -0.51 4.01 4.57 1x62A16 HIS 56 H -0.08 0.23 0.20 -0.55 8.41 8.22 1x62A16 HIS 56 HA 0.00 0.27 0.98 -0.75 4.63 5.12 1x62A16 HIS 56 HB2 -0.10 0.01 0.07 -0.04 3.26 3.20 1x62A16 HIS 56 HB3 0.08 -0.00 -0.15 -0.04 3.20 3.08 1x62A16 HIS 56 HD2 0.03 0.02 -0.02 -0.04 6.97 6.96 1x62A16 HIS 56 HE1 -2.11 -0.04 -0.17 -0.04 7.75 5.38 1x62A16 PHE 57 H 0.19 0.23 0.29 -0.55 8.34 8.50 1x62A16 PHE 57 HA -0.29 0.25 0.95 -0.75 4.62 4.77 1x62A16 PHE 57 HB2 0.08 -0.12 -0.06 -0.04 3.15 3.01 1x62A16 PHE 57 HB3 0.06 0.06 -0.04 -0.04 3.06 3.10 1x62A16 PHE 57 HD2 0.00 -0.02 -0.18 -0.04 7.28 7.05 1x62A16 PHE 57 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.29 1x62A16 PHE 57 HZ -0.01 0.04 -0.02 -0.04 7.32 7.29 1x62A16 PHE 58 H 0.25 0.20 0.12 -0.55 8.34 8.36 1x62A16 PHE 58 HA 0.16 0.37 1.04 -0.75 4.62 5.44 1x62A16 PHE 58 HB2 0.07 -0.00 0.16 -0.04 3.15 3.33 1x62A16 PHE 58 HB3 0.09 -0.01 0.01 -0.04 3.06 3.11 1x62A16 PHE 58 HD2 0.06 0.05 -0.02 -0.04 7.28 7.33 1x62A16 PHE 58 HE2 0.08 -0.00 -0.08 -0.04 7.38 7.34 1x62A16 PHE 58 HZ 0.13 -0.13 -0.06 -0.04 7.32 7.22 1x62A16 VAL 59 H 0.33 0.56 0.10 -0.55 8.24 8.69 1x62A16 VAL 59 HA 0.20 0.11 0.66 -0.75 4.13 4.34 1x62A16 VAL 59 HB 0.17 0.12 -0.05 -0.04 2.12 2.33 1x62A16 VAL 59 HG13 0.42 0.00 -0.27 -0.04 0.97 1.09 1x62A16 VAL 59 HG23 0.13 0.02 -0.27 -0.04 0.95 0.78 1x62A16 GLU 60 H 0.13 0.20 0.10 -0.55 8.60 8.49 1x62A16 GLU 60 HA 0.09 0.06 0.30 -0.75 4.29 3.99 1x62A16 GLU 60 HB2 0.23 0.17 -0.14 -0.04 2.09 2.31 1x62A16 GLU 60 HB3 0.11 0.04 0.17 -0.04 1.99 2.28 1x62A16 GLU 60 HG2 0.06 0.03 0.00 -0.04 2.34 2.39 1x62A16 GLU 60 HG3 0.09 -0.06 -0.15 -0.04 2.34 2.17 1x62A16 ASP 61 H 0.12 0.02 -0.20 -0.55 8.40 7.79 1x62A16 ASP 61 HA 0.09 -0.02 0.22 -0.75 4.63 4.16 1x62A16 ASP 61 HB2 0.04 -0.08 -0.17 -0.04 2.71 2.47 1x62A16 ASP 61 HB3 0.05 0.19 0.08 -0.04 2.70 2.98 1x62A16 GLN 62 H 0.16 0.05 -0.56 -0.55 8.47 7.58 1x62A16 GLN 62 HA -0.02 0.20 0.77 -0.75 4.36 4.55 1x62A16 GLN 62 HB2 -0.02 0.14 -0.04 -0.04 2.15 2.19 1x62A16 GLN 62 HB3 -0.39 -0.14 0.10 -0.04 2.02 1.55 1x62A16 GLN 62 HG2 0.07 0.26 -0.47 -0.04 2.40 2.21 1x62A16 GLN 62 HG3 0.11 -0.06 -0.05 -0.04 2.39 2.34 1x62A16 GLN 62 HE21 0.05 -0.04 -0.00 -0.04 6.97 6.94 1x62A16 GLN 62 HE22 0.02 0.03 0.03 -0.04 7.69 7.73 1x62A16 ILE 63 H -0.38 0.23 0.15 -0.55 8.25 7.70 1x62A16 ILE 63 HA -0.11 0.44 1.08 -0.75 4.18 4.83 1x62A16 ILE 63 HB -0.09 -0.00 0.01 -0.04 1.89 1.77 1x62A16 ILE 63 HG12 -0.09 -0.04 -0.02 -0.04 1.49 1.29 1x62A16 ILE 63 HG13 -0.18 -0.06 0.15 -0.04 1.21 1.09 1x62A16 ILE 63 HG23 -0.21 0.04 -0.17 -0.04 0.93 0.56 1x62A16 ILE 63 HD13 -0.07 0.08 -0.10 -0.04 0.88 0.74 1x62A16 TYR 64 H 0.10 0.24 0.24 -0.55 8.29 8.32 1x62A16 TYR 64 HA 0.07 -0.00 1.00 -0.75 4.56 4.88 1x62A16 TYR 64 HB2 0.09 0.02 -0.09 -0.04 3.06 3.04 1x62A16 TYR 64 HB3 0.13 -0.13 0.16 -0.04 2.98 3.10 1x62A16 TYR 64 HD2 0.06 -0.16 -0.08 -0.04 7.15 6.92 1x62A16 TYR 64 HE2 0.04 0.14 -0.11 -0.04 6.85 6.88 1x62A16 CYS 65 H 0.24 0.04 0.25 -0.55 8.50 8.49 1x62A16 CYS 65 HA 0.11 0.42 0.80 -0.75 4.58 5.16 1x62A16 CYS 65 HB2 -0.01 0.07 0.10 -0.04 2.97 3.09 1x62A16 CYS 65 HB3 0.00 0.09 0.14 -0.04 2.97 3.16 1x62A16 GLU 66 H 0.19 0.40 0.07 -0.55 8.60 8.71 1x62A16 GLU 66 HA -0.04 0.05 0.24 -0.75 4.29 3.79 1x62A16 GLU 66 HB2 0.34 0.15 0.06 -0.04 2.09 2.61 1x62A16 GLU 66 HB3 0.09 -0.04 0.04 -0.04 1.99 2.04 1x62A16 GLU 66 HG2 0.01 0.00 -0.23 -0.04 2.34 2.09 1x62A16 GLU 66 HG3 0.12 -0.01 0.03 -0.04 2.34 2.44 1x62A16 LYS 67 H -0.04 -0.05 -0.71 -0.55 8.42 7.07 1x62A16 LYS 67 HA -0.08 0.14 0.41 -0.75 4.32 4.03 1x62A16 LYS 67 HB2 -0.10 0.03 0.05 -0.04 1.87 1.81 1x62A16 LYS 67 HB3 -0.24 -0.15 0.10 -0.04 1.79 1.45 1x62A16 LYS 67 HG2 -0.12 0.05 -0.21 -0.04 1.46 1.13 1x62A16 LYS 67 HG3 -0.09 0.05 -0.00 -0.04 1.46 1.37 1x62A16 LYS 67 HD2 -0.46 -0.10 -0.02 -0.04 1.69 1.07 1x62A16 LYS 67 HD3 -0.15 0.06 -0.05 -0.04 1.68 1.50 1x62A16 LYS 67 HE2 -0.12 -0.04 0.00 -0.04 2.99 2.79 1x62A16 LYS 67 HE3 -0.12 0.01 -0.01 -0.04 2.99 2.82 1x62A16 HIS 68 H -0.11 0.02 0.09 -0.55 8.41 7.87 1x62A16 HIS 68 HA -0.08 0.16 0.47 -0.75 4.63 4.42 1x62A16 HIS 68 HB2 0.04 -0.23 0.24 -0.04 3.26 3.27 1x62A16 HIS 68 HB3 -0.12 0.08 0.01 -0.04 3.20 3.12 1x62A16 HIS 68 HD2 -0.05 0.10 -0.02 -0.04 6.97 6.96 1x62A16 HIS 68 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 1x62A16 ALA 69 H 0.02 0.61 -0.22 -0.55 8.40 8.27 1x62A16 ALA 69 HA -0.08 0.02 0.22 -0.75 4.34 3.74 1x62A16 ALA 69 HB3 -0.45 0.00 -0.22 -0.04 1.41 0.70 1x62A16 ARG 70 H -0.37 0.45 -0.18 -0.55 8.46 7.81 1x62A16 ARG 70 HA -0.24 -0.02 0.31 -0.75 4.34 3.64 1x62A16 ARG 70 HB2 -0.12 -0.03 0.05 -0.04 1.90 1.76 1x62A16 ARG 70 HB3 -0.23 0.03 0.15 -0.04 1.80 1.71 1x62A16 ARG 70 HG2 -0.12 0.25 0.20 -0.04 1.67 1.97 1x62A16 ARG 70 HG3 -0.09 0.05 -0.20 -0.04 1.67 1.39 1x62A16 ARG 70 HD2 -0.06 -0.03 -0.04 -0.04 3.22 3.05 1x62A16 ARG 70 HD3 -0.07 -0.05 -0.00 -0.04 3.22 3.06 1x62A16 GLU 71 H -0.10 0.19 -0.59 -0.55 8.60 7.55 1x62A16 GLU 71 HA -0.06 0.03 0.44 -0.75 4.29 3.95 1x62A16 GLU 71 HB2 -0.02 0.08 0.22 -0.04 2.09 2.33 1x62A16 GLU 71 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.90 1x62A16 GLU 71 HG2 -0.03 -0.03 0.03 -0.04 2.34 2.28 1x62A16 GLU 71 HG3 -0.03 0.28 0.12 -0.04 2.34 2.68 1x62A16 ARG 72 H -0.13 0.46 -0.06 -0.55 8.46 8.18 1x62A16 ARG 72 HA -0.11 0.07 0.49 -0.75 4.34 4.04 1x62A16 ARG 72 HB2 -0.20 -0.03 0.14 -0.04 1.90 1.76 1x62A16 ARG 72 HB3 -0.15 -0.05 -0.09 -0.04 1.80 1.46 1x62A16 ARG 72 HG2 -0.24 0.01 -0.04 -0.04 1.67 1.35 1x62A16 ARG 72 HG3 -0.26 0.03 -0.04 -0.04 1.67 1.35 1x62A16 ARG 72 HD2 -0.87 -0.10 -0.11 -0.04 3.22 2.09 1x62A16 ARG 72 HD3 -0.98 -0.08 -0.16 -0.04 3.22 1.96 1x62A16 VAL 73 H -0.10 0.58 0.07 -0.55 8.24 8.24 1x62A16 VAL 73 HA -0.01 -0.06 0.26 -0.75 4.13 3.57 1x62A16 VAL 73 HB -0.08 0.03 0.01 -0.04 2.12 2.03 1x62A16 VAL 73 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.85 1x62A16 VAL 73 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.82 1x62A16 SER 74 H -0.06 0.33 -0.40 -0.55 8.46 7.78 1x62A16 SER 74 HA -0.02 -0.02 0.57 -0.75 4.49 4.27 1x62A16 SER 74 HB2 -0.04 -0.10 0.08 -0.04 3.95 3.85 1x62A16 SER 74 HB3 -0.04 0.12 0.11 -0.04 3.93 4.08 1x62A16 GLY 75 H -0.02 0.21 0.19 -0.55 8.43 8.26 1x62A16 GLY 75 HA2 -0.02 -0.03 0.30 -0.51 4.01 3.75 1x62A16 GLY 75 HA3 -0.02 0.15 0.55 -0.51 4.01 4.17 1x62A16 PRO 76 HA -0.01 0.06 0.48 -0.51 4.44 4.46 1x62A16 PRO 76 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 1x62A16 PRO 76 HB3 -0.01 0.00 0.12 -0.04 2.02 2.09 1x62A16 PRO 76 HG2 -0.01 0.00 0.08 -0.04 2.03 2.06 1x62A16 PRO 76 HG3 -0.01 0.03 0.09 -0.04 2.03 2.09 1x62A16 PRO 76 HD2 -0.02 0.21 0.22 -0.04 3.68 4.04 1x62A16 PRO 76 HD3 -0.02 0.11 0.20 -0.04 3.65 3.90 1x62A16 SER 77 H -0.01 0.09 -0.18 -0.55 8.46 7.82 1x62A16 SER 77 HA 0.00 0.07 0.53 -0.75 4.49 4.34 1x62A16 SER 77 HB2 -0.00 0.08 -0.02 -0.04 3.95 3.97 1x62A16 SER 77 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 1x62A16 SER 78 H 0.01 0.05 0.13 -0.55 8.46 8.10 1x62A16 SER 78 HA 0.01 0.12 0.57 -0.75 4.49 4.42 1x62A16 SER 78 HB2 0.01 0.01 0.05 -0.04 3.95 3.99 1x62A16 SER 78 HB3 0.01 0.01 0.12 -0.04 3.93 4.02 1x62A16 GLY 79 H 0.01 0.13 0.10 -0.55 8.43 8.12 1x62A16 GLY 79 HA2 0.01 0.33 0.19 -0.51 4.01 4.03 1x62A16 GLY 79 HA3 0.02 -0.01 0.18 -0.51 4.01 3.68