============================================================================= 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 34.712 -10.199 37.257 -99.200 -91.000 PHE 28 1.000 55.514 -4.231 34.517 -99.200 -91.000 HIS 29 0.900 51.926 -8.238 41.838 -99.200 -91.000 HIS 30 0.900 52.217 -13.943 38.518 -99.200 -91.000 PHE 44 1.000 41.850 -3.540 38.833 -99.200 -91.000 HIS 47 0.900 49.584 -8.101 48.643 -99.200 -91.000 TYR 58 0.840 36.212 -10.238 23.039 -99.200 -91.000 HIS 63 0.900 34.555 1.203 33.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1utdH1 THR 5 HA 0.03 -0.08 0.15 -0.75 4.39 3.74 1utdH1 THR 5 HB 0.01 0.01 0.16 -0.04 4.32 4.46 1utdH1 THR 5 HG23 0.02 -0.01 0.05 -0.04 1.22 1.24 1utdH1 ASN 6 H 0.03 0.11 0.10 -0.55 8.53 8.23 1utdH1 ASN 6 HA 0.04 0.17 0.38 -0.75 4.76 4.59 1utdH1 ASN 6 HB2 0.03 0.02 0.09 -0.04 2.88 2.97 1utdH1 ASN 6 HB3 0.04 -0.03 -0.01 -0.04 2.79 2.74 1utdH1 ASN 6 HD21 0.04 -0.03 0.04 -0.04 7.03 7.03 1utdH1 ASN 6 HD22 0.05 0.04 0.19 -0.04 7.74 7.97 1utdH1 SER 7 H 0.07 0.04 -0.11 -0.55 8.46 7.92 1utdH1 SER 7 HA 0.09 -0.04 0.20 -0.75 4.49 3.98 1utdH1 SER 7 HB2 0.13 0.11 0.10 -0.04 3.95 4.24 1utdH1 SER 7 HB3 0.19 -0.08 0.16 -0.04 3.93 4.16 1utdH1 ASP 8 H 0.14 0.02 0.18 -0.55 8.40 8.20 1utdH1 ASP 8 HA 0.11 0.17 0.77 -0.75 4.63 4.93 1utdH1 ASP 8 HB2 0.10 -0.03 0.19 -0.04 2.71 2.93 1utdH1 ASP 8 HB3 0.11 0.02 0.03 -0.04 2.70 2.81 1utdH1 PHE 9 H -0.33 0.20 0.25 -0.55 8.34 7.90 1utdH1 PHE 9 HA -0.17 0.20 0.92 -0.75 4.62 4.81 1utdH1 PHE 9 HB2 -0.07 -0.01 -0.25 -0.04 3.15 2.77 1utdH1 PHE 9 HB3 -0.04 0.06 -0.28 -0.04 3.06 2.76 1utdH1 PHE 9 HD2 -0.02 0.07 -0.26 -0.04 7.28 7.03 1utdH1 PHE 9 HE2 -0.01 0.00 -0.10 -0.04 7.38 7.23 1utdH1 PHE 9 HZ -0.01 -0.00 -0.08 -0.04 7.32 7.19 1utdH1 VAL 10 H 0.03 0.67 0.34 -0.55 8.24 8.73 1utdH1 VAL 10 HA -0.14 0.21 0.93 -0.75 4.13 4.38 1utdH1 VAL 10 HB -0.12 -0.01 0.04 -0.04 2.12 1.98 1utdH1 VAL 10 HG13 -0.05 0.01 -0.18 -0.04 0.97 0.71 1utdH1 VAL 10 HG23 -0.22 -0.02 -0.19 -0.04 0.95 0.49 1utdH1 VAL 11 H 0.00 0.67 0.39 -0.55 8.24 8.75 1utdH1 VAL 11 HA 0.10 0.24 1.11 -0.75 4.13 4.83 1utdH1 VAL 11 HB 0.08 -0.10 0.24 -0.04 2.12 2.30 1utdH1 VAL 11 HG13 0.09 -0.00 -0.17 -0.04 0.97 0.85 1utdH1 VAL 11 HG23 0.25 0.00 -0.09 -0.04 0.95 1.07 1utdH1 ILE 12 H 0.04 0.92 0.38 -0.55 8.25 9.04 1utdH1 ILE 12 HA 0.04 0.28 1.15 -0.75 4.18 4.90 1utdH1 ILE 12 HB 0.01 -0.07 0.08 -0.04 1.89 1.87 1utdH1 ILE 12 HG12 -0.01 -0.02 -0.19 -0.04 1.49 1.23 1utdH1 ILE 12 HG13 -0.00 0.08 -0.43 -0.04 1.21 0.81 1utdH1 ILE 12 HG23 0.01 -0.02 -0.30 -0.04 0.93 0.59 1utdH1 ILE 12 HD13 -0.01 0.03 -0.22 -0.04 0.88 0.63 1utdH1 LYS 13 H 0.10 0.75 0.30 -0.55 8.42 9.01 1utdH1 LYS 13 HA 0.03 0.35 1.19 -0.75 4.32 5.14 1utdH1 LYS 13 HB2 0.05 -0.02 -0.01 -0.04 1.87 1.85 1utdH1 LYS 13 HB3 0.10 -0.06 0.18 -0.04 1.79 1.98 1utdH1 LYS 13 HG2 0.01 0.02 -0.41 -0.04 1.46 1.05 1utdH1 LYS 13 HG3 0.01 0.12 -0.16 -0.04 1.46 1.39 1utdH1 LYS 13 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.54 1utdH1 LYS 13 HD3 -0.08 -0.07 -0.06 -0.04 1.68 1.43 1utdH1 LYS 13 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1utdH1 LYS 13 HE3 -0.03 0.10 -0.02 -0.04 2.99 3.00 1utdH1 ALA 14 H 0.02 0.56 0.15 -0.55 8.40 8.58 1utdH1 ALA 14 HA 0.02 0.08 0.60 -0.75 4.34 4.28 1utdH1 ALA 14 HB3 0.00 0.06 -0.05 -0.04 1.41 1.39 1utdH1 LEU 15 H 0.02 0.63 0.35 -0.55 8.37 8.83 1utdH1 LEU 15 HA 0.01 0.15 0.89 -0.75 4.35 4.64 1utdH1 LEU 15 HB2 0.03 -0.03 -0.14 -0.04 1.64 1.46 1utdH1 LEU 15 HB3 0.02 -0.01 0.11 -0.04 1.64 1.72 1utdH1 LEU 15 HG 0.06 0.03 -0.09 -0.04 1.64 1.60 1utdH1 LEU 15 HD13 0.11 -0.00 -0.17 -0.04 0.93 0.82 1utdH1 LEU 15 HD23 -0.00 0.02 -0.07 -0.04 0.89 0.79 1utdH1 GLU 16 H 0.01 0.32 0.00 -0.55 8.60 8.39 1utdH1 GLU 16 HA 0.00 0.09 0.47 -0.75 4.29 4.10 1utdH1 GLU 16 HB2 0.00 -0.01 0.16 -0.04 2.09 2.21 1utdH1 GLU 16 HB3 0.00 0.09 -0.00 -0.04 1.99 2.05 1utdH1 GLU 16 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 1utdH1 GLU 16 HG3 -0.00 0.23 -0.23 -0.04 2.34 2.30 1utdH1 ASP 17 H -0.00 0.14 0.16 -0.55 8.40 8.15 1utdH1 ASP 17 HA -0.00 -0.08 0.71 -0.75 4.63 4.49 1utdH1 ASP 17 HB2 -0.00 0.03 0.13 -0.04 2.71 2.82 1utdH1 ASP 17 HB3 -0.01 0.07 0.07 -0.04 2.70 2.79 1utdH1 GLY 18 H -0.01 0.16 0.20 -0.55 8.43 8.23 1utdH1 GLY 18 HA2 -0.02 -0.00 0.25 -0.51 4.01 3.73 1utdH1 GLY 18 HA3 -0.01 0.04 0.19 -0.51 4.01 3.72 1utdH1 VAL 19 H -0.01 0.27 -0.14 -0.55 8.24 7.82 1utdH1 VAL 19 HA -0.02 0.14 0.66 -0.75 4.13 4.16 1utdH1 VAL 19 HB -0.01 0.02 0.10 -0.04 2.12 2.18 1utdH1 VAL 19 HG13 -0.01 -0.00 -0.34 -0.04 0.97 0.58 1utdH1 VAL 19 HG23 -0.00 -0.01 -0.12 -0.04 0.95 0.78 1utdH1 ASN 20 H -0.04 0.60 0.33 -0.55 8.53 8.87 1utdH1 ASN 20 HA -0.07 0.30 0.96 -0.75 4.76 5.20 1utdH1 ASN 20 HB2 -0.09 -0.05 0.11 -0.04 2.88 2.82 1utdH1 ASN 20 HB3 -0.13 -0.04 -0.14 -0.04 2.79 2.44 1utdH1 ASN 20 HD21 -0.07 -0.02 -0.17 -0.04 7.03 6.74 1utdH1 ASN 20 HD22 -0.10 -0.03 -0.31 -0.04 7.74 7.26 1utdH1 VAL 21 H -0.06 0.73 0.23 -0.55 8.24 8.59 1utdH1 VAL 21 HA -0.07 0.27 1.04 -0.75 4.13 4.61 1utdH1 VAL 21 HB -0.02 -0.05 0.12 -0.04 2.12 2.13 1utdH1 VAL 21 HG13 -0.03 -0.00 -0.21 -0.04 0.97 0.69 1utdH1 VAL 21 HG23 -0.02 0.00 -0.15 -0.04 0.95 0.74 1utdH1 ILE 22 H -0.13 0.82 0.31 -0.55 8.25 8.69 1utdH1 ILE 22 HA -0.23 0.28 1.01 -0.75 4.18 4.49 1utdH1 ILE 22 HB -0.45 -0.08 0.09 -0.04 1.89 1.42 1utdH1 ILE 22 HG12 -0.33 -0.01 -0.21 -0.04 1.49 0.90 1utdH1 ILE 22 HG13 -0.23 -0.03 -0.43 -0.04 1.21 0.47 1utdH1 ILE 22 HG23 -0.93 0.01 -0.14 -0.04 0.93 -0.17 1utdH1 ILE 22 HD13 -0.39 -0.01 -0.14 -0.04 0.88 0.31 1utdH1 GLY 23 H -0.20 0.51 0.36 -0.55 8.43 8.56 1utdH1 GLY 23 HA2 -0.01 0.22 1.00 -0.51 4.01 4.70 1utdH1 GLY 23 HA3 -0.19 -0.00 0.39 -0.51 4.01 3.70 1utdH1 LEU 24 H 0.11 0.71 0.34 -0.55 8.37 8.99 1utdH1 LEU 24 HA 0.23 0.23 0.91 -0.75 4.35 4.97 1utdH1 LEU 24 HB2 0.16 -0.06 0.06 -0.04 1.64 1.76 1utdH1 LEU 24 HB3 0.16 0.07 -0.04 -0.04 1.64 1.79 1utdH1 LEU 24 HG 0.48 -0.01 -0.23 -0.04 1.64 1.83 1utdH1 LEU 24 HD13 0.13 -0.06 -0.40 -0.04 0.93 0.56 1utdH1 LEU 24 HD23 0.20 -0.00 -0.16 -0.04 0.89 0.89 1utdH1 THR 25 H 0.23 0.45 0.34 -0.55 8.28 8.74 1utdH1 THR 25 HA 0.28 0.25 0.52 -0.75 4.39 4.68 1utdH1 THR 25 HB 0.10 0.15 0.03 -0.04 4.32 4.57 1utdH1 THR 25 HG23 0.21 0.02 -0.01 -0.04 1.22 1.39 1utdH1 ARG 26 H 0.09 0.38 0.16 -0.55 8.46 8.54 1utdH1 ARG 26 HA 0.04 0.04 0.64 -0.75 4.34 4.31 1utdH1 ARG 26 HB2 0.03 -0.08 -0.22 -0.04 1.90 1.59 1utdH1 ARG 26 HB3 -0.04 0.15 0.09 -0.04 1.80 1.96 1utdH1 ARG 26 HG2 -0.03 -0.05 -0.14 -0.04 1.67 1.41 1utdH1 ARG 26 HG3 -0.01 -0.07 0.03 -0.04 1.67 1.59 1utdH1 ARG 26 HD2 -0.06 0.14 0.07 -0.04 3.22 3.33 1utdH1 ARG 26 HD3 -0.03 -0.09 -0.01 -0.04 3.22 3.05 1utdH1 GLY 27 H 0.01 0.14 0.14 -0.55 8.43 8.18 1utdH1 GLY 27 HA2 -0.01 -0.02 0.28 -0.51 4.01 3.75 1utdH1 GLY 27 HA3 0.00 0.16 0.88 -0.51 4.01 4.55 1utdH1 ALA 28 H 0.00 0.11 0.14 -0.55 8.40 8.10 1utdH1 ALA 28 HA 0.00 0.08 0.48 -0.75 4.34 4.15 1utdH1 ALA 28 HB3 0.00 -0.00 0.09 -0.04 1.41 1.46 1utdH1 ASP 29 H 0.01 0.03 -0.29 -0.55 8.40 7.60 1utdH1 ASP 29 HA 0.01 0.12 0.68 -0.75 4.63 4.69 1utdH1 ASP 29 HB2 0.01 -0.07 -0.01 -0.04 2.71 2.61 1utdH1 ASP 29 HB3 0.02 0.03 -0.12 -0.04 2.70 2.59 1utdH1 THR 30 H -0.00 0.16 0.09 -0.55 8.28 7.98 1utdH1 THR 30 HA 0.04 0.30 1.03 -0.75 4.39 5.01 1utdH1 THR 30 HB -0.01 -0.05 0.11 -0.04 4.32 4.33 1utdH1 THR 30 HG23 0.04 0.01 -0.12 -0.04 1.22 1.10 1utdH1 ARG 31 H 0.07 0.27 0.22 -0.55 8.46 8.46 1utdH1 ARG 31 HA -0.18 0.11 0.65 -0.75 4.34 4.17 1utdH1 ARG 31 HB2 -0.03 0.03 0.07 -0.04 1.90 1.92 1utdH1 ARG 31 HB3 -0.03 0.07 -0.25 -0.04 1.80 1.55 1utdH1 ARG 31 HG2 0.05 -0.04 -0.22 -0.04 1.67 1.42 1utdH1 ARG 31 HG3 0.11 0.01 -0.33 -0.04 1.67 1.41 1utdH1 ARG 31 HD2 0.04 0.06 -0.08 -0.04 3.22 3.20 1utdH1 ARG 31 HD3 0.03 -0.02 -0.11 -0.04 3.22 3.07 1utdH1 PHE 32 H -0.15 0.14 0.13 -0.55 8.34 7.91 1utdH1 PHE 32 HA -0.04 0.23 0.73 -0.75 4.62 4.78 1utdH1 PHE 32 HB2 -0.01 -0.00 0.10 -0.04 3.15 3.20 1utdH1 PHE 32 HB3 -0.05 0.01 -0.06 -0.04 3.06 2.91 1utdH1 PHE 32 HD2 -0.01 0.02 -0.15 -0.04 7.28 7.10 1utdH1 PHE 32 HE2 -0.00 0.01 -0.11 -0.04 7.38 7.24 1utdH1 PHE 32 HZ -0.00 0.01 -0.08 -0.04 7.32 7.21 1utdH1 HIS 33 H -0.22 0.58 0.37 -0.55 8.41 8.59 1utdH1 HIS 33 HA 0.11 0.21 0.96 -0.75 4.63 5.16 1utdH1 HIS 33 HB2 0.09 -0.02 0.09 -0.04 3.26 3.38 1utdH1 HIS 33 HB3 0.10 0.00 -0.02 -0.04 3.20 3.24 1utdH1 HIS 33 HD2 0.13 -0.02 -0.29 -0.04 6.97 6.74 1utdH1 HIS 33 HE1 0.07 -0.04 -0.11 -0.04 7.75 7.62 1utdH1 HIS 34 H -0.23 0.22 0.22 -0.55 8.41 8.07 1utdH1 HIS 34 HA 0.00 0.13 0.56 -0.75 4.63 4.57 1utdH1 HIS 34 HB2 0.16 0.14 -0.16 -0.04 3.26 3.36 1utdH1 HIS 34 HB3 -0.07 -0.09 -0.02 -0.04 3.20 2.98 1utdH1 HIS 34 HD2 -0.03 -0.03 -0.23 -0.04 6.97 6.64 1utdH1 HIS 34 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69 1utdH1 SER 35 H -0.60 0.26 0.10 -0.55 8.46 7.68 1utdH1 SER 35 HA -0.28 0.24 0.86 -0.75 4.49 4.55 1utdH1 SER 35 HB2 -0.21 -0.01 -0.11 -0.04 3.95 3.57 1utdH1 SER 35 HB3 -0.21 -0.01 0.08 -0.04 3.93 3.75 1utdH1 GLU 36 H -0.15 0.78 0.26 -0.55 8.60 8.95 1utdH1 GLU 36 HA -0.09 0.12 0.90 -0.75 4.29 4.47 1utdH1 GLU 36 HB2 0.25 -0.01 0.02 -0.04 2.09 2.30 1utdH1 GLU 36 HB3 0.03 -0.03 0.14 -0.04 1.99 2.08 1utdH1 GLU 36 HG2 0.06 -0.03 -0.07 -0.04 2.34 2.26 1utdH1 GLU 36 HG3 0.03 0.08 -0.29 -0.04 2.34 2.12 1utdH1 LYS 37 H -0.04 0.16 0.15 -0.55 8.42 8.14 1utdH1 LYS 37 HA -0.04 0.34 0.75 -0.75 4.32 4.62 1utdH1 LYS 37 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.89 1utdH1 LYS 37 HB3 -0.02 -0.04 -0.07 -0.04 1.79 1.62 1utdH1 LYS 37 HG2 -0.05 0.08 -0.13 -0.04 1.46 1.33 1utdH1 LYS 37 HG3 -0.07 -0.00 -0.09 -0.04 1.46 1.26 1utdH1 LYS 37 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.60 1utdH1 LYS 37 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.55 1utdH1 LYS 37 HE2 -0.04 0.02 -0.06 -0.04 2.99 2.87 1utdH1 LYS 37 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 1utdH1 LEU 38 H -0.02 0.79 0.24 -0.55 8.37 8.83 1utdH1 LEU 38 HA -0.00 0.14 0.89 -0.75 4.35 4.62 1utdH1 LEU 38 HB2 -0.00 -0.06 0.03 -0.04 1.64 1.57 1utdH1 LEU 38 HB3 -0.00 0.04 -0.01 -0.04 1.64 1.63 1utdH1 LEU 38 HG -0.01 0.03 -0.18 -0.04 1.64 1.43 1utdH1 LEU 38 HD13 0.00 -0.02 -0.19 -0.04 0.93 0.68 1utdH1 LEU 38 HD23 0.00 -0.01 -0.38 -0.04 0.89 0.46 1utdH1 ASP 39 H -0.00 0.17 0.09 -0.55 8.40 8.11 1utdH1 ASP 39 HA -0.01 -0.06 0.93 -0.75 4.63 4.74 1utdH1 ASP 39 HB2 -0.00 0.07 0.10 -0.04 2.71 2.83 1utdH1 ASP 39 HB3 -0.00 0.00 0.14 -0.04 2.70 2.80 1utdH1 LYS 40 H -0.00 0.02 -0.05 -0.55 8.42 7.83 1utdH1 LYS 40 HA -0.00 0.09 -0.01 -0.75 4.32 3.65 1utdH1 LYS 40 HB2 -0.00 -0.17 -0.12 -0.04 1.87 1.54 1utdH1 LYS 40 HB3 -0.00 0.00 0.03 -0.04 1.79 1.78 1utdH1 LYS 40 HG2 -0.01 0.06 -0.27 -0.04 1.46 1.20 1utdH1 LYS 40 HG3 -0.00 0.04 -0.39 -0.04 1.46 1.07 1utdH1 LYS 40 HD2 -0.00 -0.11 -0.03 -0.04 1.69 1.51 1utdH1 LYS 40 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 1utdH1 LYS 40 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1utdH1 LYS 40 HE3 -0.00 0.17 0.02 -0.04 2.99 3.14 1utdH1 GLY 41 H -0.00 0.73 0.26 -0.55 8.43 8.87 1utdH1 GLY 41 HA2 -0.01 0.01 0.36 -0.51 4.01 3.86 1utdH1 GLY 41 HA3 -0.01 0.07 0.52 -0.51 4.01 4.09 1utdH1 GLU 42 H -0.00 0.42 -0.30 -0.55 8.60 8.17 1utdH1 GLU 42 HA -0.00 0.08 0.63 -0.75 4.29 4.24 1utdH1 GLU 42 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 1utdH1 GLU 42 HB3 0.00 0.02 0.04 -0.04 1.99 2.01 1utdH1 GLU 42 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.31 1utdH1 GLU 42 HG3 -0.00 0.09 -0.15 -0.04 2.34 2.24 1utdH1 VAL 43 H 0.00 0.21 0.20 -0.55 8.24 8.11 1utdH1 VAL 43 HA 0.02 0.36 1.04 -0.75 4.13 4.79 1utdH1 VAL 43 HB 0.00 -0.04 0.12 -0.04 2.12 2.16 1utdH1 VAL 43 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.72 1utdH1 VAL 43 HG23 0.01 0.02 -0.15 -0.04 0.95 0.79 1utdH1 LEU 44 H 0.02 0.71 0.34 -0.55 8.37 8.89 1utdH1 LEU 44 HA 0.00 0.15 0.82 -0.75 4.35 4.58 1utdH1 LEU 44 HB2 0.01 0.01 -0.02 -0.04 1.64 1.59 1utdH1 LEU 44 HB3 0.01 -0.03 0.09 -0.04 1.64 1.67 1utdH1 LEU 44 HG -0.00 0.00 -0.30 -0.04 1.64 1.30 1utdH1 LEU 44 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 1utdH1 LEU 44 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 1utdH1 ILE 45 H -0.01 0.25 0.10 -0.55 8.25 8.04 1utdH1 ILE 45 HA 0.07 0.32 1.05 -0.75 4.18 4.87 1utdH1 ILE 45 HB -0.08 -0.01 0.12 -0.04 1.89 1.88 1utdH1 ILE 45 HG12 -0.01 0.02 -0.08 -0.04 1.49 1.38 1utdH1 ILE 45 HG13 0.02 -0.03 -0.39 -0.04 1.21 0.77 1utdH1 ILE 45 HG23 -0.13 0.00 -0.17 -0.04 0.93 0.60 1utdH1 ILE 45 HD13 -0.04 0.01 -0.06 -0.04 0.88 0.75 1utdH1 ALA 46 H 0.06 0.64 0.26 -0.55 8.40 8.81 1utdH1 ALA 46 HA -0.02 0.13 0.80 -0.75 4.34 4.49 1utdH1 ALA 46 HB3 -0.04 0.01 -0.11 -0.04 1.41 1.22 1utdH1 GLN 47 H -0.02 0.12 0.14 -0.55 8.47 8.16 1utdH1 GLN 47 HA 0.01 0.16 0.84 -0.75 4.36 4.61 1utdH1 GLN 47 HB2 0.03 -0.12 -0.03 -0.04 2.15 1.99 1utdH1 GLN 47 HB3 0.07 0.25 0.01 -0.04 2.02 2.31 1utdH1 GLN 47 HG2 0.10 0.07 -0.17 -0.04 2.40 2.36 1utdH1 GLN 47 HG3 -0.00 -0.10 -0.06 -0.04 2.39 2.19 1utdH1 GLN 47 HE21 0.04 0.20 -0.06 -0.04 6.97 7.11 1utdH1 GLN 47 HE22 0.09 0.19 -0.13 -0.04 7.69 7.79 1utdH1 PHE 48 H -0.01 0.47 0.20 -0.55 8.34 8.45 1utdH1 PHE 48 HA 0.06 0.11 0.72 -0.75 4.62 4.76 1utdH1 PHE 48 HB2 0.03 -0.07 0.14 -0.04 3.15 3.21 1utdH1 PHE 48 HB3 0.03 0.08 0.09 -0.04 3.06 3.23 1utdH1 PHE 48 HD2 0.03 0.01 -0.17 -0.04 7.28 7.11 1utdH1 PHE 48 HE2 -0.00 -0.10 -0.23 -0.04 7.38 7.00 1utdH1 PHE 48 HZ 0.01 -0.02 -0.10 -0.04 7.32 7.16 1utdH1 THR 49 H 0.22 0.71 0.31 -0.55 8.28 8.97 1utdH1 THR 49 HA 0.10 0.24 0.95 -0.75 4.39 4.92 1utdH1 THR 49 HB 0.10 -0.07 0.16 -0.04 4.32 4.46 1utdH1 THR 49 HG23 0.07 0.08 -0.30 -0.04 1.22 1.02 1utdH1 GLU 50 H 0.04 0.17 0.13 -0.55 8.60 8.40 1utdH1 GLU 50 HA -0.06 0.11 0.54 -0.75 4.29 4.13 1utdH1 GLU 50 HB2 -0.04 0.02 0.14 -0.04 2.09 2.18 1utdH1 GLU 50 HB3 -0.05 -0.02 0.09 -0.04 1.99 1.96 1utdH1 GLU 50 HG2 -0.46 0.03 -0.09 -0.04 2.34 1.77 1utdH1 GLU 50 HG3 -0.14 0.01 0.07 -0.04 2.34 2.24 1utdH1 HIS 51 H 0.11 -0.01 -0.24 -0.55 8.41 7.72 1utdH1 HIS 51 HA -0.03 0.26 0.90 -0.75 4.63 5.01 1utdH1 HIS 51 HB2 -0.12 -0.02 0.03 -0.04 3.26 3.11 1utdH1 HIS 51 HB3 -0.31 0.02 0.05 -0.04 3.20 2.93 1utdH1 HIS 51 HD2 -0.08 0.03 0.01 -0.04 6.97 6.88 1utdH1 HIS 51 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 1utdH1 THR 52 H 0.15 0.01 -0.10 -0.55 8.28 7.78 1utdH1 THR 52 HA 0.29 0.41 0.97 -0.75 4.39 5.31 1utdH1 THR 52 HB 0.21 -0.04 0.19 -0.04 4.32 4.63 1utdH1 THR 52 HG23 0.22 -0.02 -0.01 -0.04 1.22 1.37 1utdH1 SER 53 H 0.18 0.47 0.12 -0.55 8.46 8.68 1utdH1 SER 53 HA 0.11 0.14 0.88 -0.75 4.49 4.87 1utdH1 SER 53 HB2 -0.04 -0.02 0.14 -0.04 3.95 3.99 1utdH1 SER 53 HB3 0.03 0.01 -0.03 -0.04 3.93 3.90 1utdH1 ALA 54 H 0.24 0.27 0.15 -0.55 8.40 8.51 1utdH1 ALA 54 HA 0.28 0.10 0.43 -0.75 4.34 4.40 1utdH1 ALA 54 HB3 0.10 0.04 -0.03 -0.04 1.41 1.48 1utdH1 ILE 55 H 0.22 0.29 0.11 -0.55 8.25 8.32 1utdH1 ILE 55 HA 0.05 0.34 1.05 -0.75 4.18 4.86 1utdH1 ILE 55 HB 0.04 -0.03 -0.02 -0.04 1.89 1.84 1utdH1 ILE 55 HG12 -0.02 0.03 -0.18 -0.04 1.49 1.28 1utdH1 ILE 55 HG13 0.13 -0.13 -0.65 -0.04 1.21 0.52 1utdH1 ILE 55 HG23 -0.05 -0.00 -0.27 -0.04 0.93 0.57 1utdH1 ILE 55 HD13 -0.53 0.03 -0.29 -0.04 0.88 0.04 1utdH1 LYS 56 H -0.06 0.70 0.32 -0.55 8.42 8.83 1utdH1 LYS 56 HA 0.00 0.16 0.90 -0.75 4.32 4.62 1utdH1 LYS 56 HB2 0.01 -0.01 -0.07 -0.04 1.87 1.76 1utdH1 LYS 56 HB3 -0.19 -0.04 0.07 -0.04 1.79 1.58 1utdH1 LYS 56 HG2 -0.06 0.03 -0.26 -0.04 1.46 1.13 1utdH1 LYS 56 HG3 0.01 0.03 0.00 -0.04 1.46 1.46 1utdH1 LYS 56 HD2 0.07 -0.02 -0.09 -0.04 1.69 1.60 1utdH1 LYS 56 HD3 -0.07 -0.02 -0.11 -0.04 1.68 1.44 1utdH1 LYS 56 HE2 0.06 0.01 -0.06 -0.04 2.99 2.97 1utdH1 LYS 56 HE3 0.08 0.02 -0.04 -0.04 2.99 3.00 1utdH1 VAL 57 H -0.02 0.23 0.15 -0.55 8.24 8.04 1utdH1 VAL 57 HA -0.05 0.35 1.09 -0.75 4.13 4.76 1utdH1 VAL 57 HB -0.02 -0.03 0.03 -0.04 2.12 2.06 1utdH1 VAL 57 HG13 -0.02 0.01 -0.25 -0.04 0.97 0.67 1utdH1 VAL 57 HG23 -0.02 0.00 -0.24 -0.04 0.95 0.65 1utdH1 ARG 58 H -0.05 0.63 0.26 -0.55 8.46 8.74 1utdH1 ARG 58 HA -0.02 0.13 0.87 -0.75 4.34 4.56 1utdH1 ARG 58 HB2 -0.02 0.03 0.04 -0.04 1.90 1.90 1utdH1 ARG 58 HB3 -0.06 -0.01 -0.15 -0.04 1.80 1.54 1utdH1 ARG 58 HG2 -0.06 0.00 -0.02 -0.04 1.67 1.55 1utdH1 ARG 58 HG3 -0.04 -0.07 -0.03 -0.04 1.67 1.49 1utdH1 ARG 58 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.14 1utdH1 ARG 58 HD3 -0.02 0.02 -0.05 -0.04 3.22 3.13 1utdH1 GLY 59 H -0.01 0.18 0.01 -0.55 8.43 8.07 1utdH1 GLY 59 HA2 -0.00 -0.11 0.29 -0.51 4.01 3.68 1utdH1 GLY 59 HA3 -0.01 0.22 0.72 -0.51 4.01 4.43 1utdH1 LYS 60 H 0.00 0.13 0.03 -0.55 8.42 8.03 1utdH1 LYS 60 HA 0.01 0.31 0.32 -0.75 4.32 4.21 1utdH1 LYS 60 HB2 0.01 -0.15 0.11 -0.04 1.87 1.79 1utdH1 LYS 60 HB3 0.01 -0.03 0.05 -0.04 1.79 1.79 1utdH1 LYS 60 HG2 0.03 0.00 -0.16 -0.04 1.46 1.29 1utdH1 LYS 60 HG3 0.02 0.10 0.08 -0.04 1.46 1.62 1utdH1 LYS 60 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 1utdH1 LYS 60 HD3 0.02 0.08 -0.07 -0.04 1.68 1.66 1utdH1 LYS 60 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 1utdH1 LYS 60 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 1utdH1 ALA 61 H 0.03 0.57 0.32 -0.55 8.40 8.77 1utdH1 ALA 61 HA 0.05 0.07 0.85 -0.75 4.34 4.57 1utdH1 ALA 61 HB3 0.02 0.00 -0.26 -0.04 1.41 1.13 1utdH1 TYR 62 H 0.16 0.65 0.33 -0.55 8.29 8.88 1utdH1 TYR 62 HA 0.00 0.16 0.98 -0.75 4.56 4.95 1utdH1 TYR 62 HB2 0.00 -0.01 0.09 -0.04 3.06 3.10 1utdH1 TYR 62 HB3 0.00 -0.04 0.20 -0.04 2.98 3.10 1utdH1 TYR 62 HD2 0.00 -0.03 -0.11 -0.04 7.15 6.98 1utdH1 TYR 62 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.74 1utdH1 ILE 63 H -0.29 0.68 0.43 -0.55 8.25 8.51 1utdH1 ILE 63 HA -0.00 0.38 1.16 -0.75 4.18 4.96 1utdH1 ILE 63 HB -0.08 0.04 0.08 -0.04 1.89 1.89 1utdH1 ILE 63 HG12 -0.01 0.02 -0.15 -0.04 1.49 1.31 1utdH1 ILE 63 HG13 -0.01 -0.12 -0.60 -0.04 1.21 0.44 1utdH1 ILE 63 HG23 -0.04 -0.00 -0.19 -0.04 0.93 0.66 1utdH1 ILE 63 HD13 -0.02 -0.02 -0.18 -0.04 0.88 0.62 1utdH1 GLN 64 H 0.00 0.48 0.38 -0.55 8.47 8.78 1utdH1 GLN 64 HA -0.08 0.28 1.08 -0.75 4.36 4.89 1utdH1 GLN 64 HB2 0.03 -0.07 0.11 -0.04 2.15 2.17 1utdH1 GLN 64 HB3 -0.01 0.07 0.04 -0.04 2.02 2.07 1utdH1 GLN 64 HG2 0.07 0.01 -0.07 -0.04 2.40 2.37 1utdH1 GLN 64 HG3 0.11 -0.06 -0.26 -0.04 2.39 2.14 1utdH1 GLN 64 HE21 0.11 0.00 -0.05 -0.04 6.97 6.99 1utdH1 GLN 64 HE22 0.20 -0.00 -0.06 -0.04 7.69 7.79 1utdH1 THR 65 H -0.08 0.70 0.32 -0.55 8.28 8.67 1utdH1 THR 65 HA -0.22 0.26 0.76 -0.75 4.39 4.43 1utdH1 THR 65 HB -0.18 -0.02 0.23 -0.04 4.32 4.31 1utdH1 THR 65 HG23 -0.05 0.03 -0.16 -0.04 1.22 1.00 1utdH1 ARG 66 H -0.29 0.21 0.19 -0.55 8.46 8.02 1utdH1 ARG 66 HA -0.14 0.10 0.52 -0.75 4.34 4.06 1utdH1 ARG 66 HB2 -0.25 0.01 0.20 -0.04 1.90 1.81 1utdH1 ARG 66 HB3 -0.49 0.00 0.06 -0.04 1.80 1.33 1utdH1 ARG 66 HG2 -0.05 0.03 0.00 -0.04 1.67 1.61 1utdH1 ARG 66 HG3 -0.09 0.02 0.11 -0.04 1.67 1.67 1utdH1 ARG 66 HD2 -0.11 -0.01 0.02 -0.04 3.22 3.08 1utdH1 ARG 66 HD3 -0.02 0.01 0.02 -0.04 3.22 3.20 1utdH1 HIS 67 H -0.19 0.01 -0.38 -0.55 8.41 7.30 1utdH1 HIS 67 HA -0.02 0.16 0.47 -0.75 4.63 4.49 1utdH1 HIS 67 HB2 -0.02 0.01 -0.01 -0.04 3.26 3.20 1utdH1 HIS 67 HB3 -0.02 0.03 0.10 -0.04 3.20 3.26 1utdH1 HIS 67 HD2 -0.00 0.02 -0.02 -0.04 6.97 6.92 1utdH1 HIS 67 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 1utdH1 GLY 68 H -0.02 0.33 -0.30 -0.55 8.43 7.89 1utdH1 GLY 68 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 1utdH1 GLY 68 HA3 0.00 0.20 0.89 -0.51 4.01 4.59 1utdH1 VAL 69 H -0.04 0.13 0.20 -0.55 8.24 7.98 1utdH1 VAL 69 HA -0.16 0.30 0.91 -0.75 4.13 4.42 1utdH1 VAL 69 HB -0.09 -0.03 0.15 -0.04 2.12 2.11 1utdH1 VAL 69 HG13 -0.51 -0.00 -0.08 -0.04 0.97 0.33 1utdH1 VAL 69 HG23 -0.03 -0.01 0.01 -0.04 0.95 0.88 1utdH1 ILE 70 H -0.22 0.73 0.45 -0.55 8.25 8.66 1utdH1 ILE 70 HA -0.10 0.09 0.46 -0.75 4.18 3.87 1utdH1 ILE 70 HB -0.05 0.08 -0.13 -0.04 1.89 1.74 1utdH1 ILE 70 HG12 -0.03 -0.01 -0.07 -0.04 1.49 1.34 1utdH1 ILE 70 HG13 -0.04 -0.15 0.15 -0.04 1.21 1.12 1utdH1 ILE 70 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.67 1utdH1 ILE 70 HD13 -0.02 0.01 0.03 -0.04 0.88 0.87 1utdH1 GLU 71 H -0.06 0.22 0.16 -0.55 8.60 8.37 1utdH1 GLU 71 HA -0.07 0.28 1.23 -0.75 4.29 4.97 1utdH1 GLU 71 HB2 -0.03 -0.07 0.13 -0.04 2.09 2.08 1utdH1 GLU 71 HB3 0.00 0.07 -0.04 -0.04 1.99 1.97 1utdH1 GLU 71 HG2 -0.02 0.06 0.18 -0.04 2.34 2.52 1utdH1 GLU 71 HG3 -0.02 -0.06 -0.06 -0.04 2.34 2.16 1utdH1 SER 72 H -0.01 0.26 0.20 -0.55 8.46 8.37 1utdH1 SER 72 HA -0.01 0.12 0.87 -0.75 4.49 4.72 1utdH1 SER 72 HB2 -0.00 0.08 -0.01 -0.04 3.95 3.97 1utdH1 SER 72 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 1utdH1 GLU 73 H 0.00 0.23 0.15 -0.55 8.60 8.43 1utdH1 GLU 73 HA 0.01 0.07 0.83 -0.75 4.29 4.45 1utdH1 GLU 73 HB2 0.00 0.00 0.08 -0.04 2.09 2.14 1utdH1 GLU 73 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 1utdH1 GLU 73 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 1utdH1 GLU 73 HG3 0.01 0.05 -0.40 -0.04 2.34 1.95 1utdH1 GLY 74 H 0.01 0.10 0.01 -0.55 8.43 8.00 1utdH1 GLY 74 HA2 -0.00 0.02 0.43 -0.51 4.01 3.95 1utdH1 GLY 74 HA3 0.00 -0.01 0.31 -0.51 4.01 3.80 1utdH1 LYS 75 H -0.00 0.13 0.06 -0.55 8.42 8.05 1utdH1 LYS 75 HA 0.00 0.05 0.18 -0.75 4.32 3.80 1utdH1 LYS 75 HB2 0.00 -0.00 0.03 -0.04 1.87 1.86 1utdH1 LYS 75 HB3 0.00 -0.01 -0.37 -0.04 1.79 1.37 1utdH1 LYS 75 HG2 0.00 0.18 0.18 -0.04 1.46 1.78 1utdH1 LYS 75 HG3 0.00 -0.03 0.07 -0.04 1.46 1.46 1utdH1 LYS 75 HD2 0.00 -0.01 0.01 -0.04 1.69 1.66 1utdH1 LYS 75 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 1utdH1 LYS 75 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1utdH1 LYS 75 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92