============================================================================= 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 -12.031 -3.486 -7.617 -99.200 -91.000 HIS 36 0.900 -9.247 -8.588 -5.019 -99.200 -91.000 HIS 38 0.900 -12.997 0.008 0.644 -99.200 -91.000 TYR 42 0.840 -1.786 0.879 -2.754 -99.200 -91.000 HIS 56 0.900 1.166 -2.988 -2.700 -99.200 -91.000 PHE 57 1.000 8.583 -2.136 -1.883 -99.200 -91.000 PHE 58 1.000 1.709 -8.049 -1.745 -99.200 -91.000 TYR 64 0.840 4.098 -2.808 6.460 -99.200 -91.000 HIS 68 0.900 7.351 3.524 7.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x62A11 GLY 1 HA2 0.00 -0.01 0.13 -0.51 4.01 3.62 1x62A11 GLY 1 HA3 0.00 -0.03 0.20 -0.51 4.01 3.67 1x62A11 SER 2 H 0.00 0.18 0.08 -0.55 8.46 8.18 1x62A11 SER 2 HA 0.00 0.14 0.90 -0.75 4.49 4.77 1x62A11 SER 2 HB2 0.00 -0.03 0.06 -0.04 3.95 3.93 1x62A11 SER 2 HB3 0.00 0.04 0.01 -0.04 3.93 3.94 1x62A11 SER 3 H 0.00 0.15 0.14 -0.55 8.46 8.20 1x62A11 SER 3 HA 0.00 0.02 0.28 -0.75 4.49 4.04 1x62A11 SER 3 HB2 0.00 0.12 -0.34 -0.04 3.95 3.68 1x62A11 SER 3 HB3 0.00 0.00 0.26 -0.04 3.93 4.15 1x62A11 GLY 4 H 0.00 0.07 -0.28 -0.55 8.43 7.68 1x62A11 GLY 4 HA2 0.00 0.12 0.42 -0.51 4.01 4.04 1x62A11 GLY 4 HA3 0.00 0.02 0.23 -0.51 4.01 3.74 1x62A11 SER 5 H 0.00 0.50 0.29 -0.55 8.46 8.70 1x62A11 SER 5 HA 0.00 0.09 0.59 -0.75 4.49 4.42 1x62A11 SER 5 HB2 0.00 -0.04 -0.45 -0.04 3.95 3.43 1x62A11 SER 5 HB3 0.00 -0.01 -0.16 -0.04 3.93 3.72 1x62A11 SER 6 H -0.00 0.23 0.15 -0.55 8.46 8.30 1x62A11 SER 6 HA -0.00 0.17 0.80 -0.75 4.49 4.71 1x62A11 SER 6 HB2 -0.00 0.04 -0.16 -0.04 3.95 3.79 1x62A11 SER 6 HB3 -0.00 0.02 -0.03 -0.04 3.93 3.88 1x62A11 GLY 7 H -0.00 0.11 0.13 -0.55 8.43 8.13 1x62A11 GLY 7 HA2 -0.00 0.03 0.37 -0.51 4.01 3.90 1x62A11 GLY 7 HA3 -0.00 0.08 0.48 -0.51 4.01 4.06 1x62A11 SER 8 H -0.00 -0.01 0.01 -0.55 8.46 7.91 1x62A11 SER 8 HA -0.00 0.14 0.42 -0.75 4.49 4.30 1x62A11 SER 8 HB2 -0.00 0.02 -0.00 -0.04 3.95 3.93 1x62A11 SER 8 HB3 -0.00 -0.03 0.12 -0.04 3.93 3.98 1x62A11 ILE 9 H -0.00 0.09 0.13 -0.55 8.25 7.92 1x62A11 ILE 9 HA -0.00 0.09 0.54 -0.75 4.18 4.05 1x62A11 ILE 9 HB -0.00 0.00 0.12 -0.04 1.89 1.97 1x62A11 ILE 9 HG12 -0.00 0.02 0.04 -0.04 1.49 1.50 1x62A11 ILE 9 HG13 -0.00 0.06 0.00 -0.04 1.21 1.23 1x62A11 ILE 9 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.83 1x62A11 ILE 9 HD13 -0.00 0.01 0.06 -0.04 0.88 0.91 1x62A11 GLY 10 H -0.00 0.13 0.09 -0.55 8.43 8.10 1x62A11 GLY 10 HA2 -0.01 0.06 0.37 -0.51 4.01 3.92 1x62A11 GLY 10 HA3 -0.00 0.08 0.35 -0.51 4.01 3.93 1x62A11 ASN 11 H -0.01 0.18 0.08 -0.55 8.53 8.23 1x62A11 ASN 11 HA -0.01 0.11 0.74 -0.75 4.76 4.85 1x62A11 ASN 11 HB2 -0.01 -0.08 0.03 -0.04 2.88 2.78 1x62A11 ASN 11 HB3 -0.01 0.11 0.00 -0.04 2.79 2.85 1x62A11 ASN 11 HD21 -0.00 -0.09 -0.13 -0.04 7.03 6.76 1x62A11 ASN 11 HD22 -0.00 0.04 -0.08 -0.04 7.74 7.65 1x62A11 ALA 12 H -0.01 0.12 0.11 -0.55 8.40 8.07 1x62A11 ALA 12 HA -0.02 0.01 0.42 -0.75 4.34 3.99 1x62A11 ALA 12 HB3 -0.02 0.04 0.07 -0.04 1.41 1.45 1x62A11 GLN 13 H -0.03 0.10 0.22 -0.55 8.47 8.21 1x62A11 GLN 13 HA -0.02 0.20 0.83 -0.75 4.36 4.61 1x62A11 GLN 13 HB2 -0.04 -0.09 0.16 -0.04 2.15 2.14 1x62A11 GLN 13 HB3 -0.02 0.07 0.11 -0.04 2.02 2.13 1x62A11 GLN 13 HG2 -0.05 -0.01 0.00 -0.04 2.40 2.30 1x62A11 GLN 13 HG3 -0.05 0.08 0.12 -0.04 2.39 2.50 1x62A11 GLN 13 HE21 -0.05 0.02 0.05 -0.04 6.97 6.95 1x62A11 GLN 13 HE22 -0.03 0.02 0.05 -0.04 7.69 7.69 1x62A11 LYS 14 H -0.03 0.16 0.12 -0.55 8.42 8.12 1x62A11 LYS 14 HA -0.05 0.22 0.77 -0.75 4.32 4.51 1x62A11 LYS 14 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.87 1x62A11 LYS 14 HB3 -0.03 0.02 0.18 -0.04 1.79 1.92 1x62A11 LYS 14 HG2 -0.02 0.01 -0.24 -0.04 1.46 1.16 1x62A11 LYS 14 HG3 -0.02 0.00 -0.02 -0.04 1.46 1.38 1x62A11 LYS 14 HD2 -0.03 0.03 0.03 -0.04 1.69 1.67 1x62A11 LYS 14 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.57 1x62A11 LYS 14 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.96 1x62A11 LYS 14 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.94 1x62A11 LEU 15 H -0.07 0.06 -0.29 -0.55 8.37 7.52 1x62A11 LEU 15 HA -0.14 0.27 0.76 -0.75 4.35 4.49 1x62A11 LEU 15 HB2 -0.06 -0.19 -0.17 -0.04 1.64 1.18 1x62A11 LEU 15 HB3 -0.09 0.40 -0.09 -0.04 1.64 1.81 1x62A11 LEU 15 HG -0.04 -0.22 -0.59 -0.04 1.64 0.75 1x62A11 LEU 15 HD13 -0.01 -0.03 -0.20 -0.04 0.93 0.66 1x62A11 LEU 15 HD23 -0.04 0.06 -0.01 -0.04 0.89 0.86 1x62A11 PRO 16 HA -0.20 0.07 0.41 -0.51 4.44 4.21 1x62A11 PRO 16 HB2 -0.38 0.05 0.02 -0.04 2.28 1.93 1x62A11 PRO 16 HB3 -0.55 0.05 0.03 -0.04 2.02 1.50 1x62A11 PRO 16 HG2 -0.55 0.01 0.07 -0.04 2.03 1.51 1x62A11 PRO 16 HG3 -0.75 0.05 0.02 -0.04 2.03 1.31 1x62A11 PRO 16 HD2 -0.30 0.22 0.19 -0.04 3.68 3.74 1x62A11 PRO 16 HD3 -0.31 0.16 0.09 -0.04 3.65 3.55 1x62A11 MET 17 H -0.10 0.23 0.24 -0.55 8.47 8.29 1x62A11 MET 17 HA -0.07 -0.06 -0.03 -0.75 4.52 3.60 1x62A11 MET 17 HB2 -0.02 -0.11 -0.34 -0.04 2.15 1.64 1x62A11 MET 17 HB3 -0.04 0.00 -0.01 -0.04 2.03 1.95 1x62A11 MET 17 HG2 -0.04 -0.03 0.05 -0.04 2.63 2.56 1x62A11 MET 17 HG3 -0.03 0.16 -0.15 -0.04 2.56 2.49 1x62A11 MET 17 HE3 -0.02 -0.02 -0.03 -0.04 2.10 1.99 1x62A11 CYS 18 H -0.09 0.56 0.24 -0.55 8.50 8.67 1x62A11 CYS 18 HA -0.17 0.25 0.50 -0.75 4.58 4.42 1x62A11 CYS 18 HB2 -0.26 0.21 0.25 -0.04 2.97 3.12 1x62A11 CYS 18 HB3 0.05 -0.35 0.17 -0.04 2.97 2.81 1x62A11 ASP 19 H -0.02 -0.03 0.30 -0.55 8.40 8.10 1x62A11 ASP 19 HA 0.00 0.29 0.81 -0.75 4.63 4.98 1x62A11 ASP 19 HB2 0.01 0.05 0.01 -0.04 2.71 2.74 1x62A11 ASP 19 HB3 0.01 -0.10 0.05 -0.04 2.70 2.61 1x62A11 LYS 20 H 0.02 -0.14 0.15 -0.55 8.42 7.90 1x62A11 LYS 20 HA 0.01 0.19 0.48 -0.75 4.32 4.25 1x62A11 LYS 20 HB2 0.02 0.08 0.15 -0.04 1.87 2.08 1x62A11 LYS 20 HB3 0.06 -0.22 0.18 -0.04 1.79 1.77 1x62A11 LYS 20 HG2 0.03 -0.03 -0.12 -0.04 1.46 1.29 1x62A11 LYS 20 HG3 0.01 0.07 0.05 -0.04 1.46 1.55 1x62A11 LYS 20 HD2 -0.01 0.07 0.05 -0.04 1.69 1.76 1x62A11 LYS 20 HD3 0.03 -0.05 0.15 -0.04 1.68 1.76 1x62A11 LYS 20 HE2 0.00 0.02 0.00 -0.04 2.99 2.98 1x62A11 LYS 20 HE3 -0.00 0.09 -0.01 -0.04 2.99 3.02 1x62A11 CYS 21 H 0.06 -0.19 -0.08 -0.55 8.50 7.74 1x62A11 CYS 21 HA 0.03 0.27 0.73 -0.75 4.58 4.86 1x62A11 CYS 21 HB2 0.05 0.08 -0.14 -0.04 2.97 2.93 1x62A11 CYS 21 HB3 0.05 0.06 -0.00 -0.04 2.97 3.03 1x62A11 GLY 22 H 0.05 -0.25 -0.19 -0.55 8.43 7.49 1x62A11 GLY 22 HA2 0.01 0.40 0.17 -0.51 4.01 4.08 1x62A11 GLY 22 HA3 0.01 0.25 0.73 -0.51 4.01 4.49 1x62A11 THR 23 H 0.03 -0.01 0.14 -0.55 8.28 7.89 1x62A11 THR 23 HA 0.02 0.19 0.71 -0.75 4.39 4.55 1x62A11 THR 23 HB 0.06 0.08 -0.07 -0.04 4.32 4.36 1x62A11 THR 23 HG23 0.03 0.11 -0.10 -0.04 1.22 1.22 1x62A11 GLY 24 H 0.01 0.19 0.09 -0.55 8.43 8.17 1x62A11 GLY 24 HA2 -0.04 0.04 0.18 -0.51 4.01 3.67 1x62A11 GLY 24 HA3 -0.01 0.05 0.26 -0.51 4.01 3.80 1x62A11 ILE 25 H -0.10 0.15 -0.49 -0.55 8.25 7.27 1x62A11 ILE 25 HA 0.15 -0.02 0.47 -0.75 4.18 4.03 1x62A11 ILE 25 HB -0.23 0.10 0.07 -0.04 1.89 1.79 1x62A11 ILE 25 HG12 -1.00 -0.19 -0.00 -0.04 1.49 0.26 1x62A11 ILE 25 HG13 -0.28 -0.13 0.14 -0.04 1.21 0.90 1x62A11 ILE 25 HG23 0.02 -0.02 -0.26 -0.04 0.93 0.62 1x62A11 ILE 25 HD13 -0.23 -0.05 -0.35 -0.04 0.88 0.22 1x62A11 VAL 26 H 0.18 0.19 0.19 -0.55 8.24 8.24 1x62A11 VAL 26 HA 0.05 0.14 0.85 -0.75 4.13 4.41 1x62A11 VAL 26 HB 0.04 0.01 -0.06 -0.04 2.12 2.07 1x62A11 VAL 26 HG13 0.06 0.00 0.13 -0.04 0.97 1.12 1x62A11 VAL 26 HG23 0.03 -0.00 -0.12 -0.04 0.95 0.82 1x62A11 GLY 27 H 0.10 0.20 0.09 -0.55 8.43 8.27 1x62A11 GLY 27 HA2 0.09 0.01 0.29 -0.51 4.01 3.89 1x62A11 GLY 27 HA3 0.09 0.11 0.85 -0.51 4.01 4.55 1x62A11 VAL 28 H 0.08 0.08 0.15 -0.55 8.24 8.00 1x62A11 VAL 28 HA -0.02 0.06 0.40 -0.75 4.13 3.81 1x62A11 VAL 28 HB 0.06 -0.04 0.05 -0.04 2.12 2.16 1x62A11 VAL 28 HG13 -0.03 -0.02 0.03 -0.04 0.97 0.90 1x62A11 VAL 28 HG23 0.01 -0.00 0.09 -0.04 0.95 1.01 1x62A11 PHE 29 H -0.24 0.23 0.21 -0.55 8.34 7.98 1x62A11 PHE 29 HA 0.03 -0.05 0.47 -0.75 4.62 4.33 1x62A11 PHE 29 HB2 -0.03 0.00 -0.10 -0.04 3.15 2.98 1x62A11 PHE 29 HB3 0.01 0.20 -0.40 -0.04 3.06 2.84 1x62A11 PHE 29 HD2 0.03 0.17 -0.39 -0.04 7.28 7.04 1x62A11 PHE 29 HE2 0.06 -0.01 -0.05 -0.04 7.38 7.34 1x62A11 PHE 29 HZ 0.02 0.01 -0.02 -0.04 7.32 7.28 1x62A11 VAL 30 H 0.14 0.76 0.17 -0.55 8.24 8.76 1x62A11 VAL 30 HA -0.12 0.15 0.85 -0.75 4.13 4.26 1x62A11 VAL 30 HB -0.17 -0.04 0.06 -0.04 2.12 1.94 1x62A11 VAL 30 HG13 -0.41 0.02 -0.18 -0.04 0.97 0.36 1x62A11 VAL 30 HG23 -0.11 -0.00 -0.20 -0.04 0.95 0.60 1x62A11 LYS 31 H 0.00 0.21 0.08 -0.55 8.42 8.16 1x62A11 LYS 31 HA 0.15 0.03 0.48 -0.75 4.32 4.23 1x62A11 LYS 31 HB2 0.34 -0.02 0.11 -0.04 1.87 2.26 1x62A11 LYS 31 HB3 0.06 -0.02 0.18 -0.04 1.79 1.96 1x62A11 LYS 31 HG2 0.24 0.01 -0.01 -0.04 1.46 1.66 1x62A11 LYS 31 HG3 0.25 -0.05 -0.01 -0.04 1.46 1.61 1x62A11 LYS 31 HD2 0.04 -0.11 -0.08 -0.04 1.69 1.51 1x62A11 LYS 31 HD3 -0.06 0.09 -0.51 -0.04 1.68 1.15 1x62A11 LYS 31 HE2 -0.06 0.29 -0.03 -0.04 2.99 3.15 1x62A11 LYS 31 HE3 -0.13 -0.05 -0.11 -0.04 2.99 2.67 1x62A11 LEU 32 H -0.24 0.29 0.47 -0.55 8.37 8.34 1x62A11 LEU 32 HA -0.05 0.08 0.53 -0.75 4.35 4.15 1x62A11 LEU 32 HB2 -0.09 -0.03 -0.20 -0.04 1.64 1.28 1x62A11 LEU 32 HB3 0.09 -0.13 0.03 -0.04 1.64 1.59 1x62A11 LEU 32 HG -0.15 0.22 -0.02 -0.04 1.64 1.66 1x62A11 LEU 32 HD13 -0.06 -0.04 -0.20 -0.04 0.93 0.60 1x62A11 LEU 32 HD23 -0.38 -0.00 -0.11 -0.04 0.89 0.36 1x62A11 ARG 33 H 0.21 0.09 0.10 -0.55 8.46 8.30 1x62A11 ARG 33 HA 0.04 0.09 0.34 -0.75 4.34 4.06 1x62A11 ARG 33 HB2 0.32 0.02 0.15 -0.04 1.90 2.35 1x62A11 ARG 33 HB3 0.03 -0.20 0.15 -0.04 1.80 1.74 1x62A11 ARG 33 HG2 -0.04 0.06 -0.16 -0.04 1.67 1.49 1x62A11 ARG 33 HG3 0.03 0.03 0.03 -0.04 1.67 1.71 1x62A11 ARG 33 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.15 1x62A11 ARG 33 HD3 -0.32 -0.03 -0.01 -0.04 3.22 2.81 1x62A11 ASP 34 H -0.01 -0.00 -0.07 -0.55 8.40 7.77 1x62A11 ASP 34 HA -0.03 0.28 0.88 -0.75 4.63 5.01 1x62A11 ASP 34 HB2 -0.07 -0.02 -0.05 -0.04 2.71 2.53 1x62A11 ASP 34 HB3 -0.07 -0.03 -0.01 -0.04 2.70 2.55 1x62A11 ARG 35 H -0.09 -0.01 -0.39 -0.55 8.46 7.42 1x62A11 ARG 35 HA 0.06 0.27 0.80 -0.75 4.34 4.72 1x62A11 ARG 35 HB2 0.05 -0.09 -0.10 -0.04 1.90 1.72 1x62A11 ARG 35 HB3 0.03 -0.04 0.03 -0.04 1.80 1.78 1x62A11 ARG 35 HG2 0.02 -0.12 -0.44 -0.04 1.67 1.08 1x62A11 ARG 35 HG3 0.06 0.03 -0.12 -0.04 1.67 1.60 1x62A11 ARG 35 HD2 0.05 0.22 0.05 -0.04 3.22 3.49 1x62A11 ARG 35 HD3 0.02 0.00 -0.08 -0.04 3.22 3.12 1x62A11 HIS 36 H 0.10 0.25 0.05 -0.55 8.41 8.25 1x62A11 HIS 36 HA 0.00 0.12 0.84 -0.75 4.63 4.83 1x62A11 HIS 36 HB2 -0.15 0.05 -0.02 -0.04 3.26 3.10 1x62A11 HIS 36 HB3 -0.14 0.02 -0.10 -0.04 3.20 2.94 1x62A11 HIS 36 HD2 -0.01 -0.05 -0.08 -0.04 6.97 6.79 1x62A11 HIS 36 HE1 -0.03 0.05 -0.24 -0.04 7.75 7.48 1x62A11 ARG 37 H 0.02 0.49 0.20 -0.55 8.46 8.61 1x62A11 ARG 37 HA -0.06 0.04 1.02 -0.75 4.34 4.58 1x62A11 ARG 37 HB2 -0.02 0.09 0.01 -0.04 1.90 1.94 1x62A11 ARG 37 HB3 0.05 0.03 -0.04 -0.04 1.80 1.81 1x62A11 ARG 37 HG2 0.00 -0.43 0.20 -0.04 1.67 1.40 1x62A11 ARG 37 HG3 -0.00 0.08 -0.14 -0.04 1.67 1.57 1x62A11 ARG 37 HD2 0.04 0.11 -0.11 -0.04 3.22 3.22 1x62A11 ARG 37 HD3 0.04 -0.06 0.03 -0.04 3.22 3.18 1x62A11 HIS 38 H 0.03 0.01 0.21 -0.55 8.41 8.11 1x62A11 HIS 38 HA 0.10 0.30 0.52 -0.75 4.63 4.80 1x62A11 HIS 38 HB2 0.05 -0.11 0.21 -0.04 3.26 3.37 1x62A11 HIS 38 HB3 0.05 -0.01 0.13 -0.04 3.20 3.33 1x62A11 HIS 38 HD2 0.07 0.25 0.03 -0.04 6.97 7.28 1x62A11 HIS 38 HE1 0.01 0.04 0.02 -0.04 7.75 7.78 1x62A11 PRO 39 HA 0.07 0.13 0.33 -0.51 4.44 4.47 1x62A11 PRO 39 HB2 0.05 0.06 -0.00 -0.04 2.28 2.35 1x62A11 PRO 39 HB3 0.03 0.05 -0.02 -0.04 2.02 2.04 1x62A11 PRO 39 HG2 0.07 0.04 -0.05 -0.04 2.03 2.05 1x62A11 PRO 39 HG3 0.07 0.05 -0.10 -0.04 2.03 2.01 1x62A11 PRO 39 HD2 0.25 0.09 0.16 -0.04 3.68 4.14 1x62A11 PRO 39 HD3 0.20 0.30 -0.17 -0.04 3.65 3.94 1x62A11 GLU 40 H 0.13 -0.08 -0.56 -0.55 8.60 7.54 1x62A11 GLU 40 HA 0.06 0.25 0.88 -0.75 4.29 4.73 1x62A11 GLU 40 HB2 0.02 0.07 0.02 -0.04 2.09 2.16 1x62A11 GLU 40 HB3 0.02 0.05 -0.07 -0.04 1.99 1.95 1x62A11 GLU 40 HG2 -0.01 0.00 -0.01 -0.04 2.34 2.28 1x62A11 GLU 40 HG3 0.04 -0.07 -0.08 -0.04 2.34 2.19 1x62A11 CYS 41 H 0.15 -0.08 -0.11 -0.55 8.50 7.91 1x62A11 CYS 41 HA 0.05 0.26 0.60 -0.75 4.58 4.74 1x62A11 CYS 41 HB2 0.15 -0.15 0.16 -0.04 2.97 3.08 1x62A11 CYS 41 HB3 0.08 0.06 0.20 -0.04 2.97 3.26 1x62A11 TYR 42 H 0.17 0.08 -0.60 -0.55 8.29 7.39 1x62A11 TYR 42 HA -0.07 0.10 0.35 -0.75 4.56 4.19 1x62A11 TYR 42 HB2 -0.03 0.10 -0.05 -0.04 3.06 3.04 1x62A11 TYR 42 HB3 -0.01 -0.01 -0.16 -0.04 2.98 2.76 1x62A11 TYR 42 HD2 -0.12 -0.00 -0.12 -0.04 7.15 6.88 1x62A11 TYR 42 HE2 -0.40 0.10 -0.36 -0.04 6.85 6.15 1x62A11 VAL 43 H -0.00 0.05 -1.09 -0.55 8.24 6.64 1x62A11 VAL 43 HA -0.18 0.04 0.40 -0.75 4.13 3.64 1x62A11 VAL 43 HB -0.04 -0.19 -0.53 -0.04 2.12 1.32 1x62A11 VAL 43 HG13 -0.01 0.05 -0.23 -0.04 0.97 0.74 1x62A11 VAL 43 HG23 -0.01 0.06 -0.11 -0.04 0.95 0.85 1x62A11 CYS 44 H -0.08 0.30 0.22 -0.55 8.50 8.40 1x62A11 CYS 44 HA -0.07 0.12 0.26 -0.75 4.58 4.13 1x62A11 CYS 44 HB2 0.05 0.11 0.21 -0.04 2.97 3.29 1x62A11 CYS 44 HB3 0.06 -0.39 0.21 -0.04 2.97 2.81 1x62A11 THR 45 H -0.04 0.08 0.31 -0.55 8.28 8.09 1x62A11 THR 45 HA -0.03 0.26 0.69 -0.75 4.39 4.55 1x62A11 THR 45 HB -0.09 -0.08 0.16 -0.04 4.32 4.28 1x62A11 THR 45 HG23 0.04 0.02 -0.00 -0.04 1.22 1.23 1x62A11 ASP 46 H 0.15 -0.14 0.11 -0.55 8.40 7.98 1x62A11 ASP 46 HA -0.04 0.20 0.45 -0.75 4.63 4.48 1x62A11 ASP 46 HB2 -0.38 0.03 0.13 -0.04 2.71 2.44 1x62A11 ASP 46 HB3 -0.60 -0.27 0.19 -0.04 2.70 1.98 1x62A11 CYS 47 H 0.10 -0.16 -0.01 -0.55 8.50 7.89 1x62A11 CYS 47 HA 0.06 0.25 0.62 -0.75 4.58 4.76 1x62A11 CYS 47 HB2 0.08 0.08 -0.09 -0.04 2.97 3.00 1x62A11 CYS 47 HB3 0.20 0.07 0.03 -0.04 2.97 3.22 1x62A11 GLY 48 H 0.06 -0.25 -0.06 -0.55 8.43 7.63 1x62A11 GLY 48 HA2 0.00 0.38 0.12 -0.51 4.01 3.99 1x62A11 GLY 48 HA3 0.01 0.31 0.82 -0.51 4.01 4.64 1x62A11 THR 49 H 0.01 -0.12 0.19 -0.55 8.28 7.81 1x62A11 THR 49 HA -0.01 0.31 0.93 -0.75 4.39 4.86 1x62A11 THR 49 HB 0.01 0.05 -0.03 -0.04 4.32 4.30 1x62A11 THR 49 HG23 -0.00 -0.03 -0.02 -0.04 1.22 1.12 1x62A11 ASN 50 H -0.02 0.21 0.14 -0.55 8.53 8.32 1x62A11 ASN 50 HA -0.06 0.08 0.34 -0.75 4.76 4.37 1x62A11 ASN 50 HB2 -0.00 0.03 0.22 -0.04 2.88 3.09 1x62A11 ASN 50 HB3 0.01 -0.10 0.07 -0.04 2.79 2.73 1x62A11 ASN 50 HD21 0.05 -0.09 0.01 -0.04 7.03 6.96 1x62A11 ASN 50 HD22 0.04 0.10 0.06 -0.04 7.74 7.90 1x62A11 LEU 51 H -0.33 0.33 0.08 -0.55 8.37 7.91 1x62A11 LEU 51 HA -0.10 0.05 0.58 -0.75 4.35 4.12 1x62A11 LEU 51 HB2 -1.59 0.17 -0.06 -0.04 1.64 0.12 1x62A11 LEU 51 HB3 -0.26 0.09 -0.29 -0.04 1.64 1.14 1x62A11 LEU 51 HG -0.33 0.06 0.15 -0.04 1.64 1.47 1x62A11 LEU 51 HD13 -0.28 0.01 -0.27 -0.04 0.93 0.35 1x62A11 LEU 51 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 1x62A11 LYS 52 H 0.03 -0.00 -0.58 -0.55 8.42 7.32 1x62A11 LYS 52 HA 0.37 0.10 0.29 -0.75 4.32 4.33 1x62A11 LYS 52 HB2 0.14 0.02 0.05 -0.04 1.87 2.03 1x62A11 LYS 52 HB3 0.07 -0.08 0.05 -0.04 1.79 1.79 1x62A11 LYS 52 HG2 0.06 0.03 -0.20 -0.04 1.46 1.31 1x62A11 LYS 52 HG3 0.08 0.03 -0.01 -0.04 1.46 1.52 1x62A11 LYS 52 HD2 0.06 0.02 0.01 -0.04 1.69 1.74 1x62A11 LYS 52 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 1x62A11 LYS 52 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 1x62A11 LYS 52 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1x62A11 GLN 53 H 0.05 0.03 -0.15 -0.55 8.47 7.86 1x62A11 GLN 53 HA 0.05 0.22 0.69 -0.75 4.36 4.56 1x62A11 GLN 53 HB2 0.03 -0.07 0.11 -0.04 2.15 2.17 1x62A11 GLN 53 HB3 0.02 0.06 -0.05 -0.04 2.02 2.01 1x62A11 GLN 53 HG2 0.02 0.07 -0.02 -0.04 2.40 2.43 1x62A11 GLN 53 HG3 0.03 -0.06 -0.06 -0.04 2.39 2.26 1x62A11 GLN 53 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.92 1x62A11 GLN 53 HE22 0.01 0.01 -0.01 -0.04 7.69 7.67 1x62A11 LYS 54 H 0.03 0.02 -0.01 -0.55 8.42 7.90 1x62A11 LYS 54 HA 0.03 0.05 0.38 -0.75 4.32 4.03 1x62A11 LYS 54 HB2 0.01 -0.01 0.16 -0.04 1.87 1.98 1x62A11 LYS 54 HB3 0.03 -0.08 0.07 -0.04 1.79 1.77 1x62A11 LYS 54 HG2 0.01 0.02 0.07 -0.04 1.46 1.52 1x62A11 LYS 54 HG3 0.01 -0.01 0.13 -0.04 1.46 1.55 1x62A11 LYS 54 HD2 -0.01 0.07 -0.03 -0.04 1.69 1.69 1x62A11 LYS 54 HD3 0.00 -0.09 0.02 -0.04 1.68 1.56 1x62A11 LYS 54 HE2 -0.00 0.02 0.03 -0.04 2.99 3.00 1x62A11 LYS 54 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1x62A11 GLY 55 H 0.04 0.04 -0.28 -0.55 8.43 7.70 1x62A11 GLY 55 HA2 0.13 0.14 0.29 -0.51 4.01 4.06 1x62A11 GLY 55 HA3 0.03 0.20 0.86 -0.51 4.01 4.60 1x62A11 HIS 56 H -0.03 0.24 0.21 -0.55 8.41 8.28 1x62A11 HIS 56 HA 0.08 0.30 0.98 -0.75 4.63 5.25 1x62A11 HIS 56 HB2 -0.07 -0.06 0.08 -0.04 3.26 3.17 1x62A11 HIS 56 HB3 -0.03 0.01 -0.13 -0.04 3.20 3.00 1x62A11 HIS 56 HD2 -0.43 0.23 -0.15 -0.04 6.97 6.58 1x62A11 HIS 56 HE1 -0.17 -0.02 -0.04 -0.04 7.75 7.48 1x62A11 PHE 57 H 0.27 0.16 0.33 -0.55 8.34 8.56 1x62A11 PHE 57 HA -0.26 0.24 0.94 -0.75 4.62 4.78 1x62A11 PHE 57 HB2 0.08 -0.08 -0.07 -0.04 3.15 3.03 1x62A11 PHE 57 HB3 0.05 0.05 -0.02 -0.04 3.06 3.10 1x62A11 PHE 57 HD2 0.00 -0.01 -0.23 -0.04 7.28 7.00 1x62A11 PHE 57 HE2 -0.01 -0.01 -0.06 -0.04 7.38 7.26 1x62A11 PHE 57 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 1x62A11 PHE 58 H 0.24 0.19 0.12 -0.55 8.34 8.35 1x62A11 PHE 58 HA 0.18 0.41 1.02 -0.75 4.62 5.48 1x62A11 PHE 58 HB2 0.07 0.00 0.17 -0.04 3.15 3.36 1x62A11 PHE 58 HB3 0.09 -0.03 0.02 -0.04 3.06 3.10 1x62A11 PHE 58 HD2 0.05 0.05 -0.02 -0.04 7.28 7.33 1x62A11 PHE 58 HE2 0.06 0.01 -0.07 -0.04 7.38 7.34 1x62A11 PHE 58 HZ 0.11 -0.16 -0.02 -0.04 7.32 7.20 1x62A11 VAL 59 H 0.35 0.56 0.07 -0.55 8.24 8.66 1x62A11 VAL 59 HA 0.20 0.15 0.80 -0.75 4.13 4.53 1x62A11 VAL 59 HB 0.41 -0.04 -0.10 -0.04 2.12 2.35 1x62A11 VAL 59 HG13 0.05 0.02 -0.19 -0.04 0.97 0.82 1x62A11 VAL 59 HG23 0.18 0.03 -0.45 -0.04 0.95 0.67 1x62A11 GLU 60 H 0.13 0.21 0.07 -0.55 8.60 8.46 1x62A11 GLU 60 HA 0.08 0.06 0.30 -0.75 4.29 3.97 1x62A11 GLU 60 HB2 0.15 0.18 -0.06 -0.04 2.09 2.33 1x62A11 GLU 60 HB3 0.08 0.03 0.16 -0.04 1.99 2.22 1x62A11 GLU 60 HG2 0.05 0.02 -0.00 -0.04 2.34 2.37 1x62A11 GLU 60 HG3 0.08 -0.09 -0.17 -0.04 2.34 2.12 1x62A11 ASP 61 H 0.13 0.02 -0.23 -0.55 8.40 7.77 1x62A11 ASP 61 HA 0.11 -0.03 0.21 -0.75 4.63 4.17 1x62A11 ASP 61 HB2 0.04 -0.07 -0.16 -0.04 2.71 2.49 1x62A11 ASP 61 HB3 0.06 0.26 0.09 -0.04 2.70 3.07 1x62A11 GLN 62 H 0.22 -0.02 -0.48 -0.55 8.47 7.64 1x62A11 GLN 62 HA 0.01 0.19 0.80 -0.75 4.36 4.61 1x62A11 GLN 62 HB2 0.22 0.32 -0.03 -0.04 2.15 2.62 1x62A11 GLN 62 HB3 -0.41 -0.11 0.06 -0.04 2.02 1.53 1x62A11 GLN 62 HG2 0.05 0.17 -0.23 -0.04 2.40 2.34 1x62A11 GLN 62 HG3 0.11 0.00 -0.06 -0.04 2.39 2.41 1x62A11 GLN 62 HE21 -0.02 0.01 0.03 -0.04 6.97 6.95 1x62A11 GLN 62 HE22 0.07 -0.00 -0.00 -0.04 7.69 7.71 1x62A11 ILE 63 H -0.39 0.23 0.16 -0.55 8.25 7.70 1x62A11 ILE 63 HA -0.04 0.53 1.10 -0.75 4.18 5.02 1x62A11 ILE 63 HB -0.10 -0.03 0.00 -0.04 1.89 1.73 1x62A11 ILE 63 HG12 -0.15 -0.01 0.02 -0.04 1.49 1.31 1x62A11 ILE 63 HG13 -0.24 -0.08 -0.03 -0.04 1.21 0.82 1x62A11 ILE 63 HG23 -0.16 0.03 -0.20 -0.04 0.93 0.56 1x62A11 ILE 63 HD13 -0.09 0.04 -0.19 -0.04 0.88 0.60 1x62A11 TYR 64 H 0.15 0.23 0.31 -0.55 8.29 8.43 1x62A11 TYR 64 HA 0.04 -0.06 0.81 -0.75 4.56 4.60 1x62A11 TYR 64 HB2 0.07 0.05 -0.10 -0.04 3.06 3.03 1x62A11 TYR 64 HB3 0.07 -0.12 0.13 -0.04 2.98 3.01 1x62A11 TYR 64 HD2 0.01 -0.17 -0.10 -0.04 7.15 6.85 1x62A11 TYR 64 HE2 0.01 0.14 -0.10 -0.04 6.85 6.86 1x62A11 CYS 65 H 0.25 0.02 0.24 -0.55 8.50 8.46 1x62A11 CYS 65 HA 0.13 0.43 0.69 -0.75 4.58 5.08 1x62A11 CYS 65 HB2 0.04 0.08 0.10 -0.04 2.97 3.15 1x62A11 CYS 65 HB3 0.06 0.03 0.16 -0.04 2.97 3.18 1x62A11 GLU 66 H 0.18 0.37 0.05 -0.55 8.60 8.66 1x62A11 GLU 66 HA -0.38 0.07 0.22 -0.75 4.29 3.44 1x62A11 GLU 66 HB2 0.33 0.15 0.06 -0.04 2.09 2.59 1x62A11 GLU 66 HB3 0.07 -0.07 0.05 -0.04 1.99 2.00 1x62A11 GLU 66 HG2 -0.04 -0.00 -0.24 -0.04 2.34 2.02 1x62A11 GLU 66 HG3 0.08 0.01 -0.00 -0.04 2.34 2.39 1x62A11 LYS 67 H -0.04 0.00 -0.43 -0.55 8.42 7.40 1x62A11 LYS 67 HA -0.11 0.12 0.35 -0.75 4.32 3.93 1x62A11 LYS 67 HB2 -0.10 0.05 0.07 -0.04 1.87 1.84 1x62A11 LYS 67 HB3 -0.18 -0.17 0.09 -0.04 1.79 1.49 1x62A11 LYS 67 HG2 -0.25 0.06 -0.34 -0.04 1.46 0.89 1x62A11 LYS 67 HG3 -0.14 0.05 -0.02 -0.04 1.46 1.31 1x62A11 LYS 67 HD2 -0.45 -0.12 -0.01 -0.04 1.69 1.07 1x62A11 LYS 67 HD3 -0.36 0.06 -0.05 -0.04 1.68 1.28 1x62A11 LYS 67 HE2 -0.12 -0.02 -0.00 -0.04 2.99 2.81 1x62A11 LYS 67 HE3 -0.14 0.00 -0.01 -0.04 2.99 2.80 1x62A11 HIS 68 H -0.10 -0.03 -0.03 -0.55 8.41 7.71 1x62A11 HIS 68 HA -0.08 0.13 0.41 -0.75 4.63 4.33 1x62A11 HIS 68 HB2 0.02 -0.18 0.22 -0.04 3.26 3.28 1x62A11 HIS 68 HB3 -0.11 0.08 -0.02 -0.04 3.20 3.10 1x62A11 HIS 68 HD2 -0.06 0.11 0.00 -0.04 6.97 6.98 1x62A11 HIS 68 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 1x62A11 ALA 69 H 0.01 0.51 -0.19 -0.55 8.40 8.18 1x62A11 ALA 69 HA -0.09 -0.02 0.17 -0.75 4.34 3.64 1x62A11 ALA 69 HB3 -0.50 0.01 -0.21 -0.04 1.41 0.68 1x62A11 ARG 70 H -0.28 0.48 -0.43 -0.55 8.46 7.68 1x62A11 ARG 70 HA -0.17 -0.05 0.39 -0.75 4.34 3.76 1x62A11 ARG 70 HB2 -0.13 0.22 0.18 -0.04 1.90 2.13 1x62A11 ARG 70 HB3 -0.10 -0.03 0.02 -0.04 1.80 1.66 1x62A11 ARG 70 HG2 -0.16 -0.07 0.04 -0.04 1.67 1.44 1x62A11 ARG 70 HG3 -0.29 0.17 0.09 -0.04 1.67 1.61 1x62A11 ARG 70 HD2 -0.07 -0.00 0.01 -0.04 3.22 3.11 1x62A11 ARG 70 HD3 -0.07 -0.05 -0.01 -0.04 3.22 3.05 1x62A11 GLU 71 H -0.09 0.31 -0.03 -0.55 8.60 8.25 1x62A11 GLU 71 HA -0.05 0.12 0.40 -0.75 4.29 4.01 1x62A11 GLU 71 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.16 1x62A11 GLU 71 HB3 -0.02 0.00 0.01 -0.04 1.99 1.94 1x62A11 GLU 71 HG2 -0.03 -0.01 0.05 -0.04 2.34 2.31 1x62A11 GLU 71 HG3 -0.05 0.12 0.14 -0.04 2.34 2.51 1x62A11 ARG 72 H -0.10 0.40 -0.35 -0.55 8.46 7.86 1x62A11 ARG 72 HA -0.10 0.07 0.25 -0.75 4.34 3.81 1x62A11 ARG 72 HB2 -0.15 0.07 0.02 -0.04 1.90 1.79 1x62A11 ARG 72 HB3 -0.13 -0.05 -0.13 -0.04 1.80 1.44 1x62A11 ARG 72 HG2 -0.25 0.06 -0.12 -0.04 1.67 1.32 1x62A11 ARG 72 HG3 -0.33 -0.07 -0.22 -0.04 1.67 1.01 1x62A11 ARG 72 HD2 -1.20 -0.12 -0.18 -0.04 3.22 1.67 1x62A11 ARG 72 HD3 -0.39 0.03 -0.14 -0.04 3.22 2.67 1x62A11 VAL 73 H -0.07 0.54 -0.07 -0.55 8.24 8.09 1x62A11 VAL 73 HA -0.01 -0.05 0.40 -0.75 4.13 3.72 1x62A11 VAL 73 HB -0.05 0.04 0.17 -0.04 2.12 2.25 1x62A11 VAL 73 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.84 1x62A11 VAL 73 HG23 -0.00 0.03 -0.00 -0.04 0.95 0.94 1x62A11 SER 74 H -0.05 0.68 0.02 -0.55 8.46 8.56 1x62A11 SER 74 HA -0.02 0.03 0.84 -0.75 4.49 4.59 1x62A11 SER 74 HB2 -0.03 0.05 0.16 -0.04 3.95 4.08 1x62A11 SER 74 HB3 -0.02 -0.06 0.02 -0.04 3.93 3.83 1x62A11 GLY 75 H -0.02 0.11 0.09 -0.55 8.43 8.07 1x62A11 GLY 75 HA2 -0.02 -0.11 0.32 -0.51 4.01 3.70 1x62A11 GLY 75 HA3 -0.02 0.29 0.78 -0.51 4.01 4.55 1x62A11 PRO 76 HA -0.01 -0.03 0.47 -0.51 4.44 4.37 1x62A11 PRO 76 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.23 1x62A11 PRO 76 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.04 1x62A11 PRO 76 HG2 -0.01 0.15 0.07 -0.04 2.03 2.19 1x62A11 PRO 76 HG3 -0.01 -0.02 0.08 -0.04 2.03 2.04 1x62A11 PRO 76 HD2 -0.02 0.15 0.21 -0.04 3.68 3.99 1x62A11 PRO 76 HD3 -0.01 0.05 0.17 -0.04 3.65 3.81 1x62A11 SER 77 H -0.01 0.04 0.17 -0.55 8.46 8.11 1x62A11 SER 77 HA -0.03 0.15 0.35 -0.75 4.49 4.22 1x62A11 SER 77 HB2 -0.01 -0.09 0.19 -0.04 3.95 4.00 1x62A11 SER 77 HB3 -0.01 -0.02 -0.03 -0.04 3.93 3.83 1x62A11 SER 78 H -0.01 -0.01 -0.03 -0.55 8.46 7.86 1x62A11 SER 78 HA -0.01 -0.04 0.34 -0.75 4.49 4.03 1x62A11 SER 78 HB2 -0.01 0.01 -0.02 -0.04 3.95 3.90 1x62A11 SER 78 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.96 1x62A11 GLY 79 H -0.01 0.04 0.10 -0.55 8.43 8.01 1x62A11 GLY 79 HA2 -0.01 -0.00 0.13 -0.51 4.01 3.62 1x62A11 GLY 79 HA3 -0.01 0.26 0.42 -0.51 4.01 4.17