============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 5 1.000 7.417 5.683 51.184 -99.200 -91.000 PHE 28 1.000 -5.431 -5.222 65.491 -99.200 -91.000 HIS 29 0.900 1.919 -0.014 67.181 -99.200 -91.000 HIS 30 0.900 -2.335 5.086 66.289 -99.200 -91.000 PHE 44 1.000 6.294 -2.349 56.916 -99.200 -91.000 HIS 47 0.900 8.623 1.337 69.434 -99.200 -91.000 TYR 58 0.840 -4.597 3.627 43.709 -99.200 -91.000 HIS 63 0.900 7.366 -5.696 47.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1utdB1 THR 5 HA 0.03 -0.10 0.16 -0.75 4.39 3.72 1utdB1 THR 5 HB 0.02 0.01 0.13 -0.04 4.32 4.44 1utdB1 THR 5 HG23 0.02 -0.01 0.05 -0.04 1.22 1.24 1utdB1 ASN 6 H 0.04 0.04 0.13 -0.55 8.53 8.19 1utdB1 ASN 6 HA 0.04 0.15 0.17 -0.75 4.76 4.36 1utdB1 ASN 6 HB2 0.03 0.05 0.00 -0.04 2.88 2.92 1utdB1 ASN 6 HB3 0.03 -0.04 0.05 -0.04 2.79 2.80 1utdB1 ASN 6 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.99 1utdB1 ASN 6 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 1utdB1 SER 7 H 0.07 0.02 -0.03 -0.55 8.46 7.98 1utdB1 SER 7 HA 0.08 -0.03 0.20 -0.75 4.49 3.99 1utdB1 SER 7 HB2 0.13 0.11 0.12 -0.04 3.95 4.28 1utdB1 SER 7 HB3 0.18 -0.09 0.18 -0.04 3.93 4.17 1utdB1 ASP 8 H 0.12 0.03 0.19 -0.55 8.40 8.19 1utdB1 ASP 8 HA 0.03 0.12 0.70 -0.75 4.63 4.73 1utdB1 ASP 8 HB2 0.21 -0.05 0.14 -0.04 2.71 2.97 1utdB1 ASP 8 HB3 0.10 0.04 -0.01 -0.04 2.70 2.79 1utdB1 PHE 9 H -0.37 0.23 0.24 -0.55 8.34 7.89 1utdB1 PHE 9 HA -0.12 0.19 0.83 -0.75 4.62 4.76 1utdB1 PHE 9 HB2 -0.06 0.00 -0.26 -0.04 3.15 2.79 1utdB1 PHE 9 HB3 -0.03 0.05 -0.27 -0.04 3.06 2.77 1utdB1 PHE 9 HD2 -0.02 0.09 -0.31 -0.04 7.28 7.00 1utdB1 PHE 9 HE2 -0.01 0.01 -0.11 -0.04 7.38 7.23 1utdB1 PHE 9 HZ -0.00 -0.00 -0.08 -0.04 7.32 7.19 1utdB1 VAL 10 H 0.04 0.67 0.32 -0.55 8.24 8.72 1utdB1 VAL 10 HA -0.09 0.20 0.94 -0.75 4.13 4.43 1utdB1 VAL 10 HB -0.09 -0.02 0.03 -0.04 2.12 2.00 1utdB1 VAL 10 HG13 -0.03 0.00 -0.20 -0.04 0.97 0.71 1utdB1 VAL 10 HG23 -0.15 -0.01 -0.13 -0.04 0.95 0.61 1utdB1 VAL 11 H 0.04 0.75 0.38 -0.55 8.24 8.86 1utdB1 VAL 11 HA 0.11 0.24 1.13 -0.75 4.13 4.86 1utdB1 VAL 11 HB 0.10 -0.08 0.23 -0.04 2.12 2.32 1utdB1 VAL 11 HG13 0.09 -0.00 -0.15 -0.04 0.97 0.86 1utdB1 VAL 11 HG23 0.27 0.00 -0.09 -0.04 0.95 1.09 1utdB1 ILE 12 H 0.04 0.86 0.33 -0.55 8.25 8.92 1utdB1 ILE 12 HA 0.04 0.25 1.04 -0.75 4.18 4.75 1utdB1 ILE 12 HB 0.01 -0.06 0.12 -0.04 1.89 1.92 1utdB1 ILE 12 HG12 -0.01 -0.02 -0.17 -0.04 1.49 1.24 1utdB1 ILE 12 HG13 -0.00 0.05 -0.40 -0.04 1.21 0.81 1utdB1 ILE 12 HG23 0.01 -0.02 -0.29 -0.04 0.93 0.59 1utdB1 ILE 12 HD13 -0.02 0.03 -0.19 -0.04 0.88 0.66 1utdB1 LYS 13 H 0.10 0.76 0.29 -0.55 8.42 9.02 1utdB1 LYS 13 HA 0.03 0.34 1.12 -0.75 4.32 5.05 1utdB1 LYS 13 HB2 0.05 -0.02 -0.01 -0.04 1.87 1.86 1utdB1 LYS 13 HB3 0.10 -0.07 0.18 -0.04 1.79 1.95 1utdB1 LYS 13 HG2 0.01 0.04 -0.37 -0.04 1.46 1.10 1utdB1 LYS 13 HG3 0.00 0.12 -0.14 -0.04 1.46 1.40 1utdB1 LYS 13 HD2 -0.04 -0.00 -0.05 -0.04 1.69 1.55 1utdB1 LYS 13 HD3 -0.09 -0.07 -0.05 -0.04 1.68 1.43 1utdB1 LYS 13 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.84 1utdB1 LYS 13 HE3 -0.03 0.08 -0.01 -0.04 2.99 2.99 1utdB1 ALA 14 H 0.02 0.51 0.15 -0.55 8.40 8.53 1utdB1 ALA 14 HA 0.02 0.07 0.55 -0.75 4.34 4.23 1utdB1 ALA 14 HB3 0.01 0.07 -0.01 -0.04 1.41 1.44 1utdB1 LEU 15 H 0.03 0.74 0.44 -0.55 8.37 9.03 1utdB1 LEU 15 HA 0.01 0.13 0.83 -0.75 4.35 4.56 1utdB1 LEU 15 HB2 0.03 -0.02 -0.14 -0.04 1.64 1.48 1utdB1 LEU 15 HB3 0.02 -0.02 0.11 -0.04 1.64 1.71 1utdB1 LEU 15 HG 0.07 0.05 -0.09 -0.04 1.64 1.62 1utdB1 LEU 15 HD13 0.12 -0.01 -0.22 -0.04 0.93 0.79 1utdB1 LEU 15 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 1utdB1 GLU 16 H 0.01 0.31 0.07 -0.55 8.60 8.44 1utdB1 GLU 16 HA 0.00 0.10 0.46 -0.75 4.29 4.10 1utdB1 GLU 16 HB2 0.00 -0.00 0.17 -0.04 2.09 2.22 1utdB1 GLU 16 HB3 0.01 0.09 -0.04 -0.04 1.99 2.00 1utdB1 GLU 16 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 1utdB1 GLU 16 HG3 0.00 0.28 -0.30 -0.04 2.34 2.28 1utdB1 ASP 17 H 0.00 0.15 0.16 -0.55 8.40 8.16 1utdB1 ASP 17 HA -0.00 -0.01 0.75 -0.75 4.63 4.61 1utdB1 ASP 17 HB2 -0.00 0.03 0.11 -0.04 2.71 2.81 1utdB1 ASP 17 HB3 -0.00 0.06 0.05 -0.04 2.70 2.77 1utdB1 GLY 18 H -0.01 0.36 0.27 -0.55 8.43 8.51 1utdB1 GLY 18 HA2 -0.01 0.00 0.24 -0.51 4.01 3.73 1utdB1 GLY 18 HA3 -0.01 0.07 0.38 -0.51 4.01 3.95 1utdB1 VAL 19 H -0.01 0.24 -0.07 -0.55 8.24 7.86 1utdB1 VAL 19 HA -0.01 0.21 0.62 -0.75 4.13 4.19 1utdB1 VAL 19 HB -0.00 -0.06 0.07 -0.04 2.12 2.09 1utdB1 VAL 19 HG13 -0.01 0.01 -0.33 -0.04 0.97 0.60 1utdB1 VAL 19 HG23 0.00 -0.01 -0.16 -0.04 0.95 0.74 1utdB1 ASN 20 H -0.03 0.51 0.31 -0.55 8.53 8.77 1utdB1 ASN 20 HA -0.06 0.22 0.85 -0.75 4.76 5.02 1utdB1 ASN 20 HB2 -0.06 -0.05 0.16 -0.04 2.88 2.90 1utdB1 ASN 20 HB3 -0.11 -0.03 -0.15 -0.04 2.79 2.46 1utdB1 ASN 20 HD21 -0.04 0.00 -0.08 -0.04 7.03 6.87 1utdB1 ASN 20 HD22 -0.07 -0.04 -0.08 -0.04 7.74 7.51 1utdB1 VAL 21 H -0.06 0.73 0.22 -0.55 8.24 8.59 1utdB1 VAL 21 HA -0.07 0.23 0.94 -0.75 4.13 4.48 1utdB1 VAL 21 HB -0.03 -0.04 0.16 -0.04 2.12 2.17 1utdB1 VAL 21 HG13 -0.05 -0.00 -0.20 -0.04 0.97 0.68 1utdB1 VAL 21 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.74 1utdB1 ILE 22 H -0.14 0.72 0.30 -0.55 8.25 8.58 1utdB1 ILE 22 HA -0.27 0.28 0.99 -0.75 4.18 4.42 1utdB1 ILE 22 HB -0.38 -0.05 0.14 -0.04 1.89 1.56 1utdB1 ILE 22 HG12 -0.41 -0.00 -0.14 -0.04 1.49 0.90 1utdB1 ILE 22 HG13 -0.24 -0.07 -0.45 -0.04 1.21 0.41 1utdB1 ILE 22 HG23 -1.22 -0.01 -0.17 -0.04 0.93 -0.50 1utdB1 ILE 22 HD13 -0.35 -0.00 -0.11 -0.04 0.88 0.37 1utdB1 GLY 23 H -0.27 0.62 0.40 -0.55 8.43 8.63 1utdB1 GLY 23 HA2 -0.08 0.20 0.98 -0.51 4.01 4.61 1utdB1 GLY 23 HA3 -0.30 0.00 0.38 -0.51 4.01 3.58 1utdB1 LEU 24 H 0.06 0.70 0.37 -0.55 8.37 8.95 1utdB1 LEU 24 HA 0.14 0.24 1.01 -0.75 4.35 4.98 1utdB1 LEU 24 HB2 0.13 -0.03 0.02 -0.04 1.64 1.72 1utdB1 LEU 24 HB3 0.16 0.03 -0.08 -0.04 1.64 1.71 1utdB1 LEU 24 HG 0.30 -0.03 -0.26 -0.04 1.64 1.61 1utdB1 LEU 24 HD13 0.00 -0.06 -0.40 -0.04 0.93 0.43 1utdB1 LEU 24 HD23 0.16 -0.00 -0.18 -0.04 0.89 0.83 1utdB1 THR 25 H 0.24 0.43 0.30 -0.55 8.28 8.70 1utdB1 THR 25 HA 0.26 0.25 0.40 -0.75 4.39 4.54 1utdB1 THR 25 HB 0.10 0.16 0.01 -0.04 4.32 4.55 1utdB1 THR 25 HG23 0.20 0.02 -0.01 -0.04 1.22 1.39 1utdB1 ARG 26 H 0.08 0.33 0.07 -0.55 8.46 8.39 1utdB1 ARG 26 HA 0.05 0.04 0.67 -0.75 4.34 4.34 1utdB1 ARG 26 HB2 0.03 -0.08 -0.20 -0.04 1.90 1.61 1utdB1 ARG 26 HB3 -0.03 0.13 0.05 -0.04 1.80 1.91 1utdB1 ARG 26 HG2 -0.03 -0.04 -0.23 -0.04 1.67 1.34 1utdB1 ARG 26 HG3 -0.00 -0.06 0.02 -0.04 1.67 1.58 1utdB1 ARG 26 HD2 -0.07 0.12 0.05 -0.04 3.22 3.28 1utdB1 ARG 26 HD3 -0.03 -0.08 -0.02 -0.04 3.22 3.05 1utdB1 GLY 27 H 0.01 0.15 0.14 -0.55 8.43 8.19 1utdB1 GLY 27 HA2 -0.00 -0.02 0.27 -0.51 4.01 3.75 1utdB1 GLY 27 HA3 0.01 0.16 0.89 -0.51 4.01 4.56 1utdB1 ALA 28 H 0.01 0.10 0.14 -0.55 8.40 8.10 1utdB1 ALA 28 HA 0.01 0.09 0.47 -0.75 4.34 4.15 1utdB1 ALA 28 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 1utdB1 ASP 29 H 0.02 0.02 -0.21 -0.55 8.40 7.69 1utdB1 ASP 29 HA 0.02 0.14 0.73 -0.75 4.63 4.77 1utdB1 ASP 29 HB2 0.03 -0.00 -0.03 -0.04 2.71 2.67 1utdB1 ASP 29 HB3 0.03 0.02 -0.11 -0.04 2.70 2.60 1utdB1 THR 30 H 0.03 0.16 0.08 -0.55 8.28 8.00 1utdB1 THR 30 HA 0.08 0.28 0.90 -0.75 4.39 4.89 1utdB1 THR 30 HB 0.04 -0.05 0.12 -0.04 4.32 4.39 1utdB1 THR 30 HG23 0.09 0.01 -0.13 -0.04 1.22 1.14 1utdB1 ARG 31 H 0.13 0.23 0.16 -0.55 8.46 8.43 1utdB1 ARG 31 HA 0.03 0.13 0.77 -0.75 4.34 4.51 1utdB1 ARG 31 HB2 0.07 0.10 0.03 -0.04 1.90 2.07 1utdB1 ARG 31 HB3 0.03 0.04 -0.15 -0.04 1.80 1.68 1utdB1 ARG 31 HG2 0.09 -0.07 -0.21 -0.04 1.67 1.44 1utdB1 ARG 31 HG3 0.14 0.04 -0.17 -0.04 1.67 1.63 1utdB1 ARG 31 HD2 0.06 0.04 -0.07 -0.04 3.22 3.21 1utdB1 ARG 31 HD3 0.05 -0.04 -0.13 -0.04 3.22 3.06 1utdB1 PHE 32 H 0.12 0.12 0.13 -0.55 8.34 8.16 1utdB1 PHE 32 HA -0.04 0.15 0.62 -0.75 4.62 4.60 1utdB1 PHE 32 HB2 0.00 -0.00 0.12 -0.04 3.15 3.22 1utdB1 PHE 32 HB3 -0.03 -0.00 -0.07 -0.04 3.06 2.91 1utdB1 PHE 32 HD2 -0.01 -0.02 -0.11 -0.04 7.28 7.10 1utdB1 PHE 32 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.25 1utdB1 PHE 32 HZ -0.01 0.01 -0.07 -0.04 7.32 7.21 1utdB1 HIS 33 H -0.23 0.59 0.41 -0.55 8.41 8.63 1utdB1 HIS 33 HA 0.11 0.21 0.86 -0.75 4.63 5.06 1utdB1 HIS 33 HB2 0.08 -0.03 0.11 -0.04 3.26 3.39 1utdB1 HIS 33 HB3 0.10 0.02 -0.04 -0.04 3.20 3.24 1utdB1 HIS 33 HD2 0.11 -0.03 -0.35 -0.04 6.97 6.65 1utdB1 HIS 33 HE1 0.05 -0.04 -0.13 -0.04 7.75 7.58 1utdB1 HIS 34 H -0.29 0.19 0.29 -0.55 8.41 8.06 1utdB1 HIS 34 HA -0.02 0.15 0.60 -0.75 4.63 4.60 1utdB1 HIS 34 HB2 0.13 0.13 -0.18 -0.04 3.26 3.31 1utdB1 HIS 34 HB3 -0.11 -0.09 -0.03 -0.04 3.20 2.93 1utdB1 HIS 34 HD2 -0.05 -0.04 -0.30 -0.04 6.97 6.53 1utdB1 HIS 34 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.71 1utdB1 SER 35 H -0.67 0.27 0.13 -0.55 8.46 7.64 1utdB1 SER 35 HA -0.27 0.24 0.91 -0.75 4.49 4.62 1utdB1 SER 35 HB2 -0.22 -0.01 -0.09 -0.04 3.95 3.59 1utdB1 SER 35 HB3 -0.21 -0.00 0.08 -0.04 3.93 3.76 1utdB1 GLU 36 H -0.11 0.82 0.28 -0.55 8.60 9.05 1utdB1 GLU 36 HA -0.04 0.14 0.97 -0.75 4.29 4.60 1utdB1 GLU 36 HB2 0.19 -0.01 0.02 -0.04 2.09 2.25 1utdB1 GLU 36 HB3 0.02 -0.04 0.15 -0.04 1.99 2.08 1utdB1 GLU 36 HG2 0.05 -0.02 -0.05 -0.04 2.34 2.27 1utdB1 GLU 36 HG3 0.03 0.05 -0.21 -0.04 2.34 2.17 1utdB1 LYS 37 H -0.04 0.18 0.13 -0.55 8.42 8.13 1utdB1 LYS 37 HA -0.04 0.38 0.86 -0.75 4.32 4.77 1utdB1 LYS 37 HB2 -0.04 -0.01 -0.01 -0.04 1.87 1.77 1utdB1 LYS 37 HB3 -0.02 -0.03 0.09 -0.04 1.79 1.79 1utdB1 LYS 37 HG2 -0.02 0.04 -0.17 -0.04 1.46 1.27 1utdB1 LYS 37 HG3 -0.02 0.03 -0.11 -0.04 1.46 1.32 1utdB1 LYS 37 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.59 1utdB1 LYS 37 HD3 -0.01 -0.03 -0.15 -0.04 1.68 1.45 1utdB1 LYS 37 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.86 1utdB1 LYS 37 HE3 -0.01 -0.10 -0.05 -0.04 2.99 2.79 1utdB1 LEU 38 H -0.02 0.76 0.27 -0.55 8.37 8.83 1utdB1 LEU 38 HA -0.00 0.14 0.89 -0.75 4.35 4.62 1utdB1 LEU 38 HB2 -0.00 -0.08 0.03 -0.04 1.64 1.55 1utdB1 LEU 38 HB3 -0.00 0.06 -0.02 -0.04 1.64 1.64 1utdB1 LEU 38 HG -0.01 0.07 -0.17 -0.04 1.64 1.49 1utdB1 LEU 38 HD13 0.00 -0.01 -0.19 -0.04 0.93 0.70 1utdB1 LEU 38 HD23 -0.00 -0.00 -0.43 -0.04 0.89 0.42 1utdB1 ASP 39 H -0.00 0.17 0.16 -0.55 8.40 8.19 1utdB1 ASP 39 HA -0.00 -0.05 0.76 -0.75 4.63 4.59 1utdB1 ASP 39 HB2 -0.00 0.02 0.10 -0.04 2.71 2.78 1utdB1 ASP 39 HB3 -0.00 0.09 0.03 -0.04 2.70 2.78 1utdB1 LYS 40 H -0.00 0.03 -0.00 -0.55 8.42 7.89 1utdB1 LYS 40 HA 0.00 0.10 0.01 -0.75 4.32 3.68 1utdB1 LYS 40 HB2 -0.00 -0.18 -0.17 -0.04 1.87 1.48 1utdB1 LYS 40 HB3 -0.00 -0.00 0.02 -0.04 1.79 1.76 1utdB1 LYS 40 HG2 -0.00 0.07 -0.31 -0.04 1.46 1.17 1utdB1 LYS 40 HG3 -0.00 0.04 -0.45 -0.04 1.46 1.01 1utdB1 LYS 40 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 1utdB1 LYS 40 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.54 1utdB1 LYS 40 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1utdB1 LYS 40 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.86 1utdB1 GLY 41 H -0.00 0.73 0.24 -0.55 8.43 8.86 1utdB1 GLY 41 HA2 -0.01 0.01 0.37 -0.51 4.01 3.88 1utdB1 GLY 41 HA3 -0.01 0.08 0.54 -0.51 4.01 4.11 1utdB1 GLU 42 H -0.00 0.43 -0.37 -0.55 8.60 8.11 1utdB1 GLU 42 HA -0.00 0.09 0.69 -0.75 4.29 4.32 1utdB1 GLU 42 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.08 1utdB1 GLU 42 HB3 -0.00 0.02 0.03 -0.04 1.99 1.99 1utdB1 GLU 42 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 1utdB1 GLU 42 HG3 -0.00 0.09 -0.08 -0.04 2.34 2.30 1utdB1 VAL 43 H -0.00 0.19 0.17 -0.55 8.24 8.05 1utdB1 VAL 43 HA 0.01 0.34 1.07 -0.75 4.13 4.79 1utdB1 VAL 43 HB 0.00 -0.04 0.12 -0.04 2.12 2.16 1utdB1 VAL 43 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.72 1utdB1 VAL 43 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 1utdB1 LEU 44 H 0.01 0.64 0.30 -0.55 8.37 8.77 1utdB1 LEU 44 HA -0.01 0.15 0.86 -0.75 4.35 4.61 1utdB1 LEU 44 HB2 0.00 -0.01 -0.02 -0.04 1.64 1.57 1utdB1 LEU 44 HB3 0.00 -0.03 0.09 -0.04 1.64 1.66 1utdB1 LEU 44 HG -0.01 0.01 -0.29 -0.04 1.64 1.31 1utdB1 LEU 44 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 1utdB1 LEU 44 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.73 1utdB1 ILE 45 H -0.02 0.26 0.09 -0.55 8.25 8.03 1utdB1 ILE 45 HA 0.05 0.31 1.04 -0.75 4.18 4.82 1utdB1 ILE 45 HB -0.10 -0.01 0.13 -0.04 1.89 1.87 1utdB1 ILE 45 HG12 -0.01 0.01 -0.08 -0.04 1.49 1.37 1utdB1 ILE 45 HG13 -0.00 -0.08 -0.48 -0.04 1.21 0.61 1utdB1 ILE 45 HG23 -0.23 0.00 -0.14 -0.04 0.93 0.53 1utdB1 ILE 45 HD13 -0.06 0.01 -0.06 -0.04 0.88 0.73 1utdB1 ALA 46 H 0.06 0.62 0.25 -0.55 8.40 8.79 1utdB1 ALA 46 HA -0.03 0.14 0.81 -0.75 4.34 4.50 1utdB1 ALA 46 HB3 -0.06 0.00 -0.12 -0.04 1.41 1.20 1utdB1 GLN 47 H -0.02 0.12 0.14 -0.55 8.47 8.17 1utdB1 GLN 47 HA 0.04 0.15 0.85 -0.75 4.36 4.64 1utdB1 GLN 47 HB2 0.03 -0.12 0.02 -0.04 2.15 2.03 1utdB1 GLN 47 HB3 0.08 0.29 0.02 -0.04 2.02 2.37 1utdB1 GLN 47 HG2 0.14 0.10 -0.20 -0.04 2.40 2.41 1utdB1 GLN 47 HG3 0.01 -0.09 -0.09 -0.04 2.39 2.18 1utdB1 GLN 47 HE21 0.04 0.21 -0.08 -0.04 6.97 7.10 1utdB1 GLN 47 HE22 0.10 0.15 -0.14 -0.04 7.69 7.76 1utdB1 PHE 48 H 0.08 0.45 0.23 -0.55 8.34 8.55 1utdB1 PHE 48 HA 0.05 0.12 0.72 -0.75 4.62 4.76 1utdB1 PHE 48 HB2 0.03 -0.07 0.15 -0.04 3.15 3.22 1utdB1 PHE 48 HB3 0.03 0.08 0.13 -0.04 3.06 3.26 1utdB1 PHE 48 HD2 0.02 0.02 -0.16 -0.04 7.28 7.13 1utdB1 PHE 48 HE2 -0.00 -0.10 -0.25 -0.04 7.38 6.99 1utdB1 PHE 48 HZ 0.00 -0.02 -0.09 -0.04 7.32 7.17 1utdB1 THR 49 H 0.20 0.72 0.32 -0.55 8.28 8.97 1utdB1 THR 49 HA 0.09 0.20 0.85 -0.75 4.39 4.78 1utdB1 THR 49 HB 0.09 -0.05 0.13 -0.04 4.32 4.45 1utdB1 THR 49 HG23 0.06 0.09 -0.32 -0.04 1.22 1.01 1utdB1 GLU 50 H 0.04 0.18 0.14 -0.55 8.60 8.41 1utdB1 GLU 50 HA -0.06 0.11 0.47 -0.75 4.29 4.04 1utdB1 GLU 50 HB2 -0.03 0.02 0.14 -0.04 2.09 2.18 1utdB1 GLU 50 HB3 -0.04 -0.02 0.09 -0.04 1.99 1.98 1utdB1 GLU 50 HG2 -0.55 0.03 -0.14 -0.04 2.34 1.64 1utdB1 GLU 50 HG3 -0.15 0.01 0.07 -0.04 2.34 2.23 1utdB1 HIS 51 H 0.09 -0.00 -0.28 -0.55 8.41 7.68 1utdB1 HIS 51 HA -0.04 0.25 0.84 -0.75 4.63 4.93 1utdB1 HIS 51 HB2 -0.13 -0.02 0.01 -0.04 3.26 3.09 1utdB1 HIS 51 HB3 -0.32 0.02 0.06 -0.04 3.20 2.92 1utdB1 HIS 51 HD2 -0.08 0.03 0.01 -0.04 6.97 6.88 1utdB1 HIS 51 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 1utdB1 THR 52 H 0.12 0.13 -0.21 -0.55 8.28 7.78 1utdB1 THR 52 HA 0.28 0.39 0.98 -0.75 4.39 5.29 1utdB1 THR 52 HB 0.17 -0.04 0.16 -0.04 4.32 4.58 1utdB1 THR 52 HG23 0.17 -0.02 -0.06 -0.04 1.22 1.28 1utdB1 SER 53 H 0.18 0.47 0.12 -0.55 8.46 8.69 1utdB1 SER 53 HA 0.19 0.15 0.95 -0.75 4.49 5.02 1utdB1 SER 53 HB2 -0.02 -0.02 0.15 -0.04 3.95 4.03 1utdB1 SER 53 HB3 0.04 -0.00 -0.02 -0.04 3.93 3.91 1utdB1 ALA 54 H 0.24 0.27 0.12 -0.55 8.40 8.48 1utdB1 ALA 54 HA 0.31 0.10 0.48 -0.75 4.34 4.49 1utdB1 ALA 54 HB3 0.10 0.03 -0.05 -0.04 1.41 1.45 1utdB1 ILE 55 H 0.21 0.27 0.11 -0.55 8.25 8.29 1utdB1 ILE 55 HA -0.00 0.36 1.04 -0.75 4.18 4.82 1utdB1 ILE 55 HB -0.02 -0.03 -0.00 -0.04 1.89 1.79 1utdB1 ILE 55 HG12 -0.10 0.03 -0.17 -0.04 1.49 1.22 1utdB1 ILE 55 HG13 -0.02 -0.13 -0.59 -0.04 1.21 0.43 1utdB1 ILE 55 HG23 -0.07 -0.01 -0.25 -0.04 0.93 0.56 1utdB1 ILE 55 HD13 -0.61 0.02 -0.27 -0.04 0.88 -0.02 1utdB1 LYS 56 H -0.08 0.59 0.30 -0.55 8.42 8.67 1utdB1 LYS 56 HA -0.00 0.18 0.93 -0.75 4.32 4.67 1utdB1 LYS 56 HB2 -0.01 0.00 -0.06 -0.04 1.87 1.75 1utdB1 LYS 56 HB3 -0.14 -0.05 0.04 -0.04 1.79 1.60 1utdB1 LYS 56 HG2 -0.01 0.04 -0.17 -0.04 1.46 1.29 1utdB1 LYS 56 HG3 0.03 0.03 0.00 -0.04 1.46 1.48 1utdB1 LYS 56 HD2 0.10 -0.03 -0.09 -0.04 1.69 1.63 1utdB1 LYS 56 HD3 0.07 -0.01 -0.11 -0.04 1.68 1.58 1utdB1 LYS 56 HE2 0.07 0.02 -0.04 -0.04 2.99 3.00 1utdB1 LYS 56 HE3 0.11 0.01 -0.06 -0.04 2.99 3.01 1utdB1 VAL 57 H -0.01 0.21 0.12 -0.55 8.24 8.01 1utdB1 VAL 57 HA -0.04 0.34 1.14 -0.75 4.13 4.81 1utdB1 VAL 57 HB -0.01 -0.02 0.05 -0.04 2.12 2.10 1utdB1 VAL 57 HG13 -0.01 0.01 -0.25 -0.04 0.97 0.68 1utdB1 VAL 57 HG23 -0.02 -0.00 -0.24 -0.04 0.95 0.64 1utdB1 ARG 58 H -0.04 0.66 0.28 -0.55 8.46 8.81 1utdB1 ARG 58 HA -0.00 0.16 0.95 -0.75 4.34 4.70 1utdB1 ARG 58 HB2 -0.03 0.02 0.16 -0.04 1.90 2.01 1utdB1 ARG 58 HB3 -0.01 -0.01 -0.05 -0.04 1.80 1.69 1utdB1 ARG 58 HG2 0.01 0.03 0.00 -0.04 1.67 1.68 1utdB1 ARG 58 HG3 -0.01 -0.02 -0.19 -0.04 1.67 1.41 1utdB1 ARG 58 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.15 1utdB1 ARG 58 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.18 1utdB1 GLY 59 H 0.00 0.16 0.01 -0.55 8.43 8.06 1utdB1 GLY 59 HA2 0.00 -0.07 0.24 -0.51 4.01 3.67 1utdB1 GLY 59 HA3 -0.00 0.21 0.70 -0.51 4.01 4.42 1utdB1 LYS 60 H 0.01 0.13 -0.00 -0.55 8.42 8.00 1utdB1 LYS 60 HA 0.02 0.32 0.29 -0.75 4.32 4.20 1utdB1 LYS 60 HB2 0.01 -0.12 0.10 -0.04 1.87 1.82 1utdB1 LYS 60 HB3 0.02 -0.04 0.04 -0.04 1.79 1.76 1utdB1 LYS 60 HG2 0.04 0.02 -0.13 -0.04 1.46 1.34 1utdB1 LYS 60 HG3 0.02 0.09 0.10 -0.04 1.46 1.63 1utdB1 LYS 60 HD2 0.02 -0.04 0.01 -0.04 1.69 1.63 1utdB1 LYS 60 HD3 0.02 0.06 -0.05 -0.04 1.68 1.67 1utdB1 LYS 60 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1utdB1 LYS 60 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 1utdB1 ALA 61 H 0.03 0.53 0.31 -0.55 8.40 8.72 1utdB1 ALA 61 HA 0.06 0.12 0.96 -0.75 4.34 4.72 1utdB1 ALA 61 HB3 0.03 -0.01 -0.28 -0.04 1.41 1.11 1utdB1 TYR 62 H 0.16 0.68 0.33 -0.55 8.29 8.91 1utdB1 TYR 62 HA 0.00 0.15 1.03 -0.75 4.56 5.00 1utdB1 TYR 62 HB2 0.00 -0.00 0.12 -0.04 3.06 3.14 1utdB1 TYR 62 HB3 0.00 -0.05 0.19 -0.04 2.98 3.08 1utdB1 TYR 62 HD2 0.01 -0.02 -0.10 -0.04 7.15 6.99 1utdB1 TYR 62 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 1utdB1 ILE 63 H -0.28 0.62 0.41 -0.55 8.25 8.46 1utdB1 ILE 63 HA 0.01 0.36 1.23 -0.75 4.18 5.03 1utdB1 ILE 63 HB -0.08 0.06 0.10 -0.04 1.89 1.93 1utdB1 ILE 63 HG12 -0.00 0.02 -0.17 -0.04 1.49 1.30 1utdB1 ILE 63 HG13 -0.00 -0.14 -0.59 -0.04 1.21 0.44 1utdB1 ILE 63 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.67 1utdB1 ILE 63 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.64 1utdB1 GLN 64 H 0.02 0.58 0.40 -0.55 8.47 8.92 1utdB1 GLN 64 HA -0.07 0.34 1.22 -0.75 4.36 5.10 1utdB1 GLN 64 HB2 0.04 -0.07 0.09 -0.04 2.15 2.17 1utdB1 GLN 64 HB3 -0.00 0.06 0.04 -0.04 2.02 2.08 1utdB1 GLN 64 HG2 0.06 0.01 -0.09 -0.04 2.40 2.34 1utdB1 GLN 64 HG3 0.10 -0.07 -0.32 -0.04 2.39 2.06 1utdB1 GLN 64 HE21 0.13 0.00 -0.06 -0.04 6.97 7.00 1utdB1 GLN 64 HE22 0.22 -0.00 -0.06 -0.04 7.69 7.80 1utdB1 THR 65 H -0.07 0.68 0.32 -0.55 8.28 8.66 1utdB1 THR 65 HA -0.19 0.25 0.83 -0.75 4.39 4.53 1utdB1 THR 65 HB -0.18 -0.01 0.21 -0.04 4.32 4.30 1utdB1 THR 65 HG23 -0.04 0.03 -0.15 -0.04 1.22 1.01 1utdB1 ARG 66 H -0.29 0.22 0.20 -0.55 8.46 8.03 1utdB1 ARG 66 HA -0.14 0.10 0.45 -0.75 4.34 3.99 1utdB1 ARG 66 HB2 -0.25 0.02 0.19 -0.04 1.90 1.82 1utdB1 ARG 66 HB3 -0.44 -0.01 0.07 -0.04 1.80 1.38 1utdB1 ARG 66 HG2 -0.07 0.03 0.03 -0.04 1.67 1.62 1utdB1 ARG 66 HG3 -0.10 0.02 0.10 -0.04 1.67 1.65 1utdB1 ARG 66 HD2 -0.14 -0.02 0.00 -0.04 3.22 3.02 1utdB1 ARG 66 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 1utdB1 HIS 67 H -0.23 0.01 -0.40 -0.55 8.41 7.25 1utdB1 HIS 67 HA -0.03 0.19 0.74 -0.75 4.63 4.78 1utdB1 HIS 67 HB2 -0.02 0.01 -0.03 -0.04 3.26 3.17 1utdB1 HIS 67 HB3 -0.02 0.02 0.12 -0.04 3.20 3.28 1utdB1 HIS 67 HD2 -0.01 0.01 -0.03 -0.04 6.97 6.90 1utdB1 HIS 67 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.66 1utdB1 GLY 68 H -0.03 0.40 -0.20 -0.55 8.43 8.06 1utdB1 GLY 68 HA2 -0.01 0.03 0.27 -0.51 4.01 3.79 1utdB1 GLY 68 HA3 0.00 0.18 0.87 -0.51 4.01 4.56 1utdB1 VAL 69 H -0.04 0.13 0.20 -0.55 8.24 7.98 1utdB1 VAL 69 HA -0.17 0.32 0.86 -0.75 4.13 4.39 1utdB1 VAL 69 HB -0.10 -0.04 0.16 -0.04 2.12 2.11 1utdB1 VAL 69 HG13 -0.52 -0.01 -0.09 -0.04 0.97 0.31 1utdB1 VAL 69 HG23 -0.05 -0.01 0.01 -0.04 0.95 0.86 1utdB1 ILE 70 H -0.20 0.69 0.44 -0.55 8.25 8.64 1utdB1 ILE 70 HA -0.09 0.10 0.44 -0.75 4.18 3.87 1utdB1 ILE 70 HB -0.04 0.08 -0.07 -0.04 1.89 1.82 1utdB1 ILE 70 HG12 -0.02 -0.02 -0.07 -0.04 1.49 1.33 1utdB1 ILE 70 HG13 -0.04 -0.07 0.13 -0.04 1.21 1.19 1utdB1 ILE 70 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 1utdB1 ILE 70 HD13 -0.01 0.01 0.03 -0.04 0.88 0.86 1utdB1 GLU 71 H -0.06 0.20 0.16 -0.55 8.60 8.35 1utdB1 GLU 71 HA -0.06 0.25 1.20 -0.75 4.29 4.91 1utdB1 GLU 71 HB2 -0.01 -0.06 0.13 -0.04 2.09 2.11 1utdB1 GLU 71 HB3 0.02 0.12 0.07 -0.04 1.99 2.15 1utdB1 GLU 71 HG2 -0.04 0.02 0.12 -0.04 2.34 2.40 1utdB1 GLU 71 HG3 -0.13 -0.08 -0.20 -0.04 2.34 1.88 1utdB1 SER 72 H -0.00 0.29 0.23 -0.55 8.46 8.42 1utdB1 SER 72 HA -0.00 0.13 0.86 -0.75 4.49 4.73 1utdB1 SER 72 HB2 0.00 0.06 0.04 -0.04 3.95 4.01 1utdB1 SER 72 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.91 1utdB1 GLU 73 H 0.01 0.23 0.16 -0.55 8.60 8.45 1utdB1 GLU 73 HA 0.01 0.11 0.90 -0.75 4.29 4.56 1utdB1 GLU 73 HB2 0.01 0.00 0.01 -0.04 2.09 2.06 1utdB1 GLU 73 HB3 0.01 0.04 -0.00 -0.04 1.99 2.00 1utdB1 GLU 73 HG2 0.01 0.04 -0.16 -0.04 2.34 2.20 1utdB1 GLU 73 HG3 0.01 0.04 -0.49 -0.04 2.34 1.85 1utdB1 GLY 74 H 0.01 0.17 0.08 -0.55 8.43 8.15 1utdB1 GLY 74 HA2 0.01 0.11 0.66 -0.51 4.01 4.27 1utdB1 GLY 74 HA3 0.01 -0.02 0.25 -0.51 4.01 3.74 1utdB1 LYS 75 H 0.01 0.13 0.07 -0.55 8.42 8.08 1utdB1 LYS 75 HA 0.01 0.14 0.18 -0.75 4.32 3.89 1utdB1 LYS 75 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 1utdB1 LYS 75 HB3 0.01 0.05 0.07 -0.04 1.79 1.87 1utdB1 LYS 75 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 1utdB1 LYS 75 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 1utdB1 LYS 75 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1utdB1 LYS 75 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1utdB1 LYS 75 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1utdB1 LYS 75 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91