============================================================================= 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 37.126 -16.847 11.744 -99.200 -91.000 PHE 28 1.000 26.213 -30.144 -3.655 -99.200 -91.000 HIS 29 0.900 32.751 -25.059 -3.540 -99.200 -91.000 HIS 30 0.900 33.938 -30.276 0.012 -99.200 -91.000 PHE 44 1.000 31.084 -16.327 3.926 -99.200 -91.000 HIS 47 0.900 37.782 -21.061 -6.566 -99.200 -91.000 TYR 58 0.840 27.296 -22.572 20.470 -99.200 -91.000 HIS 63 0.900 27.249 -10.160 11.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1utvV1 THR 5 HA 0.03 -0.05 0.16 -0.75 4.39 3.78 1utvV1 THR 5 HB 0.02 0.00 0.16 -0.04 4.32 4.46 1utvV1 THR 5 HG23 0.02 -0.01 0.05 -0.04 1.22 1.24 1utvV1 ASN 6 H 0.03 0.20 0.03 -0.55 8.53 8.25 1utvV1 ASN 6 HA 0.05 0.24 0.92 -0.75 4.76 5.22 1utvV1 ASN 6 HB2 0.03 -0.01 0.05 -0.04 2.88 2.91 1utvV1 ASN 6 HB3 0.04 -0.03 0.17 -0.04 2.79 2.93 1utvV1 ASN 6 HD21 0.04 -0.02 0.00 -0.04 7.03 7.01 1utvV1 ASN 6 HD22 0.03 -0.01 0.01 -0.04 7.74 7.72 1utvV1 SER 7 H 0.08 0.15 -0.33 -0.55 8.46 7.81 1utvV1 SER 7 HA 0.08 0.04 0.59 -0.75 4.49 4.45 1utvV1 SER 7 HB2 0.13 0.11 0.08 -0.04 3.95 4.22 1utvV1 SER 7 HB3 0.17 -0.06 0.13 -0.04 3.93 4.13 1utvV1 ASP 8 H 0.13 0.05 0.17 -0.55 8.40 8.20 1utvV1 ASP 8 HA 0.08 0.10 0.52 -0.75 4.63 4.57 1utvV1 ASP 8 HB2 0.15 -0.03 0.13 -0.04 2.71 2.92 1utvV1 ASP 8 HB3 0.11 0.04 -0.05 -0.04 2.70 2.76 1utvV1 PHE 9 H -0.31 0.20 0.21 -0.55 8.34 7.89 1utvV1 PHE 9 HA -0.07 0.19 0.81 -0.75 4.62 4.79 1utvV1 PHE 9 HB2 -0.04 0.00 -0.28 -0.04 3.15 2.79 1utvV1 PHE 9 HB3 -0.01 0.07 -0.32 -0.04 3.06 2.77 1utvV1 PHE 9 HD2 -0.00 0.08 -0.28 -0.04 7.28 7.04 1utvV1 PHE 9 HE2 0.00 -0.00 -0.11 -0.04 7.38 7.23 1utvV1 PHE 9 HZ 0.00 -0.00 -0.08 -0.04 7.32 7.20 1utvV1 VAL 10 H 0.02 0.70 0.29 -0.55 8.24 8.70 1utvV1 VAL 10 HA -0.10 0.22 1.02 -0.75 4.13 4.52 1utvV1 VAL 10 HB -0.04 0.06 0.01 -0.04 2.12 2.11 1utvV1 VAL 10 HG13 -0.10 -0.01 -0.12 -0.04 0.97 0.70 1utvV1 VAL 10 HG23 -0.09 0.03 -0.07 -0.04 0.95 0.78 1utvV1 VAL 11 H 0.02 0.66 0.35 -0.55 8.24 8.72 1utvV1 VAL 11 HA 0.11 0.21 1.01 -0.75 4.13 4.70 1utvV1 VAL 11 HB 0.08 -0.09 0.24 -0.04 2.12 2.32 1utvV1 VAL 11 HG13 0.10 -0.00 -0.16 -0.04 0.97 0.87 1utvV1 VAL 11 HG23 0.26 0.00 -0.09 -0.04 0.95 1.08 1utvV1 ILE 12 H 0.05 0.78 0.29 -0.55 8.25 8.82 1utvV1 ILE 12 HA 0.04 0.26 1.01 -0.75 4.18 4.74 1utvV1 ILE 12 HB 0.02 -0.04 0.09 -0.04 1.89 1.91 1utvV1 ILE 12 HG12 -0.00 -0.01 -0.18 -0.04 1.49 1.25 1utvV1 ILE 12 HG13 0.01 -0.01 -0.66 -0.04 1.21 0.50 1utvV1 ILE 12 HG23 0.02 -0.02 -0.27 -0.04 0.93 0.62 1utvV1 ILE 12 HD13 -0.01 0.01 -0.18 -0.04 0.88 0.66 1utvV1 LYS 13 H 0.10 0.74 0.27 -0.55 8.42 8.97 1utvV1 LYS 13 HA 0.04 0.30 0.99 -0.75 4.32 4.89 1utvV1 LYS 13 HB2 0.08 -0.02 0.03 -0.04 1.87 1.91 1utvV1 LYS 13 HB3 0.13 -0.09 0.17 -0.04 1.79 1.96 1utvV1 LYS 13 HG2 0.02 0.05 -0.33 -0.04 1.46 1.15 1utvV1 LYS 13 HG3 0.01 0.11 -0.13 -0.04 1.46 1.41 1utvV1 LYS 13 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 1utvV1 LYS 13 HD3 -0.07 -0.07 -0.05 -0.04 1.68 1.45 1utvV1 LYS 13 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.86 1utvV1 LYS 13 HE3 -0.02 0.08 -0.01 -0.04 2.99 3.00 1utvV1 ALA 14 H 0.02 0.62 0.13 -0.55 8.40 8.62 1utvV1 ALA 14 HA 0.02 0.08 0.62 -0.75 4.34 4.31 1utvV1 ALA 14 HB3 0.01 0.07 -0.11 -0.04 1.41 1.34 1utvV1 LEU 15 H 0.02 0.70 0.40 -0.55 8.37 8.95 1utvV1 LEU 15 HA 0.01 0.14 0.78 -0.75 4.35 4.52 1utvV1 LEU 15 HB2 0.03 0.01 -0.20 -0.04 1.64 1.44 1utvV1 LEU 15 HB3 0.02 -0.02 0.07 -0.04 1.64 1.66 1utvV1 LEU 15 HG 0.07 0.01 -0.12 -0.04 1.64 1.55 1utvV1 LEU 15 HD13 0.10 -0.00 -0.19 -0.04 0.93 0.79 1utvV1 LEU 15 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 1utvV1 GLU 16 H 0.01 0.26 0.07 -0.55 8.60 8.39 1utvV1 GLU 16 HA 0.00 0.11 0.55 -0.75 4.29 4.20 1utvV1 GLU 16 HB2 -0.00 -0.00 0.17 -0.04 2.09 2.22 1utvV1 GLU 16 HB3 0.00 0.05 -0.10 -0.04 1.99 1.90 1utvV1 GLU 16 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 1utvV1 GLU 16 HG3 -0.00 0.34 -0.26 -0.04 2.34 2.37 1utvV1 ASP 17 H -0.00 0.15 0.16 -0.55 8.40 8.17 1utvV1 ASP 17 HA -0.00 -0.11 0.78 -0.75 4.63 4.55 1utvV1 ASP 17 HB2 -0.01 0.03 0.16 -0.04 2.71 2.86 1utvV1 ASP 17 HB3 -0.01 0.07 0.07 -0.04 2.70 2.79 1utvV1 GLY 18 H -0.01 0.21 0.25 -0.55 8.43 8.34 1utvV1 GLY 18 HA2 -0.02 -0.01 0.25 -0.51 4.01 3.72 1utvV1 GLY 18 HA3 -0.02 0.04 0.17 -0.51 4.01 3.70 1utvV1 VAL 19 H -0.01 0.31 -0.05 -0.55 8.24 7.94 1utvV1 VAL 19 HA -0.02 0.15 0.64 -0.75 4.13 4.15 1utvV1 VAL 19 HB -0.00 -0.01 0.07 -0.04 2.12 2.13 1utvV1 VAL 19 HG13 -0.01 0.01 -0.35 -0.04 0.97 0.58 1utvV1 VAL 19 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.74 1utvV1 ASN 20 H -0.04 0.64 0.31 -0.55 8.53 8.89 1utvV1 ASN 20 HA -0.06 0.18 0.73 -0.75 4.76 4.85 1utvV1 ASN 20 HB2 -0.07 0.09 -0.01 -0.04 2.88 2.85 1utvV1 ASN 20 HB3 -0.08 -0.10 0.16 -0.04 2.79 2.73 1utvV1 ASN 20 HD21 -0.22 -0.02 -0.10 -0.04 7.03 6.64 1utvV1 ASN 20 HD22 -0.14 -0.00 -0.07 -0.04 7.74 7.49 1utvV1 VAL 21 H -0.04 0.80 0.22 -0.55 8.24 8.68 1utvV1 VAL 21 HA -0.03 0.21 0.97 -0.75 4.13 4.52 1utvV1 VAL 21 HB -0.00 -0.01 0.16 -0.04 2.12 2.22 1utvV1 VAL 21 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 1utvV1 VAL 21 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.72 1utvV1 ILE 22 H -0.04 0.78 0.31 -0.55 8.25 8.75 1utvV1 ILE 22 HA -0.08 0.23 0.93 -0.75 4.18 4.51 1utvV1 ILE 22 HB -0.07 -0.01 0.14 -0.04 1.89 1.91 1utvV1 ILE 22 HG12 -0.32 -0.00 -0.12 -0.04 1.49 1.01 1utvV1 ILE 22 HG13 -0.14 -0.10 -0.47 -0.04 1.21 0.45 1utvV1 ILE 22 HG23 -0.10 -0.00 -0.20 -0.04 0.93 0.58 1utvV1 ILE 22 HD13 -0.16 0.00 -0.13 -0.04 0.88 0.55 1utvV1 GLY 23 H -0.06 0.67 0.40 -0.55 8.43 8.89 1utvV1 GLY 23 HA2 0.02 0.17 0.78 -0.51 4.01 4.47 1utvV1 GLY 23 HA3 -0.15 -0.01 0.36 -0.51 4.01 3.70 1utvV1 LEU 24 H 0.11 0.68 0.38 -0.55 8.37 8.99 1utvV1 LEU 24 HA 0.15 0.15 0.78 -0.75 4.35 4.69 1utvV1 LEU 24 HB2 0.12 -0.03 0.07 -0.04 1.64 1.76 1utvV1 LEU 24 HB3 0.11 0.09 -0.07 -0.04 1.64 1.73 1utvV1 LEU 24 HG 0.09 0.02 -0.19 -0.04 1.64 1.52 1utvV1 LEU 24 HD13 0.12 -0.02 -0.41 -0.04 0.93 0.57 1utvV1 LEU 24 HD23 0.07 0.00 -0.23 -0.04 0.89 0.69 1utvV1 THR 25 H 0.17 0.40 0.30 -0.55 8.28 8.60 1utvV1 THR 25 HA 0.20 0.24 0.51 -0.75 4.39 4.60 1utvV1 THR 25 HB 0.07 0.15 0.05 -0.04 4.32 4.55 1utvV1 THR 25 HG23 0.12 0.05 0.02 -0.04 1.22 1.36 1utvV1 ARG 26 H 0.08 0.40 0.13 -0.55 8.46 8.51 1utvV1 ARG 26 HA 0.04 0.03 0.67 -0.75 4.34 4.33 1utvV1 ARG 26 HB2 0.04 -0.08 -0.21 -0.04 1.90 1.60 1utvV1 ARG 26 HB3 -0.03 0.13 0.06 -0.04 1.80 1.91 1utvV1 ARG 26 HG2 -0.02 -0.04 -0.14 -0.04 1.67 1.42 1utvV1 ARG 26 HG3 0.00 -0.06 0.04 -0.04 1.67 1.60 1utvV1 ARG 26 HD2 -0.06 0.16 0.06 -0.04 3.22 3.34 1utvV1 ARG 26 HD3 -0.03 -0.08 -0.02 -0.04 3.22 3.06 1utvV1 GLY 27 H 0.01 0.13 0.14 -0.55 8.43 8.16 1utvV1 GLY 27 HA2 -0.00 -0.02 0.28 -0.51 4.01 3.76 1utvV1 GLY 27 HA3 0.00 0.16 0.92 -0.51 4.01 4.58 1utvV1 ALA 28 H 0.00 0.11 0.15 -0.55 8.40 8.12 1utvV1 ALA 28 HA 0.01 0.07 0.37 -0.75 4.34 4.03 1utvV1 ALA 28 HB3 0.00 -0.00 0.09 -0.04 1.41 1.46 1utvV1 ASP 29 H 0.01 0.02 -0.24 -0.55 8.40 7.64 1utvV1 ASP 29 HA 0.02 0.07 0.51 -0.75 4.63 4.48 1utvV1 ASP 29 HB2 0.01 -0.06 0.04 -0.04 2.71 2.66 1utvV1 ASP 29 HB3 0.02 0.02 -0.18 -0.04 2.70 2.52 1utvV1 THR 30 H 0.03 0.17 0.07 -0.55 8.28 7.99 1utvV1 THR 30 HA 0.06 0.29 0.88 -0.75 4.39 4.86 1utvV1 THR 30 HB 0.04 -0.05 0.15 -0.04 4.32 4.42 1utvV1 THR 30 HG23 0.06 -0.00 -0.10 -0.04 1.22 1.14 1utvV1 ARG 31 H 0.07 0.29 0.14 -0.55 8.46 8.40 1utvV1 ARG 31 HA 0.09 0.10 0.34 -0.75 4.34 4.11 1utvV1 ARG 31 HB2 -0.02 -0.01 0.14 -0.04 1.90 1.98 1utvV1 ARG 31 HB3 0.02 0.09 -0.01 -0.04 1.80 1.85 1utvV1 ARG 31 HG2 0.01 -0.09 -0.12 -0.04 1.67 1.43 1utvV1 ARG 31 HG3 -0.08 0.17 -0.20 -0.04 1.67 1.53 1utvV1 ARG 31 HD2 -0.03 0.01 -0.06 -0.04 3.22 3.10 1utvV1 ARG 31 HD3 -0.00 -0.05 -0.14 -0.04 3.22 2.98 1utvV1 PHE 32 H 0.24 0.12 0.10 -0.55 8.34 8.24 1utvV1 PHE 32 HA 0.00 0.24 0.78 -0.75 4.62 4.89 1utvV1 PHE 32 HB2 -0.06 0.06 -0.01 -0.04 3.15 3.10 1utvV1 PHE 32 HB3 -0.01 -0.04 0.01 -0.04 3.06 2.97 1utvV1 PHE 32 HD2 -0.04 -0.04 -0.24 -0.04 7.28 6.92 1utvV1 PHE 32 HE2 -0.03 -0.00 -0.12 -0.04 7.38 7.19 1utvV1 PHE 32 HZ -0.02 0.01 -0.07 -0.04 7.32 7.20 1utvV1 HIS 33 H -0.09 0.55 0.40 -0.55 8.41 8.73 1utvV1 HIS 33 HA -0.12 0.19 0.92 -0.75 4.63 4.87 1utvV1 HIS 33 HB2 0.02 -0.02 0.10 -0.04 3.26 3.31 1utvV1 HIS 33 HB3 0.02 0.02 0.00 -0.04 3.20 3.21 1utvV1 HIS 33 HD2 0.10 0.01 -0.36 -0.04 6.97 6.68 1utvV1 HIS 33 HE1 0.04 -0.03 -0.12 -0.04 7.75 7.60 1utvV1 HIS 34 H -0.14 0.21 0.27 -0.55 8.41 8.20 1utvV1 HIS 34 HA 0.10 0.16 0.65 -0.75 4.63 4.79 1utvV1 HIS 34 HB2 0.07 0.08 -0.19 -0.04 3.26 3.18 1utvV1 HIS 34 HB3 -0.19 -0.07 0.01 -0.04 3.20 2.91 1utvV1 HIS 34 HD2 -0.01 -0.03 -0.22 -0.04 6.97 6.66 1utvV1 HIS 34 HE1 0.03 -0.00 0.00 -0.04 7.75 7.73 1utvV1 SER 35 H -0.44 0.26 0.09 -0.55 8.46 7.82 1utvV1 SER 35 HA -0.17 0.23 0.80 -0.75 4.49 4.59 1utvV1 SER 35 HB2 -0.35 0.01 -0.04 -0.04 3.95 3.53 1utvV1 SER 35 HB3 -0.15 -0.01 0.08 -0.04 3.93 3.81 1utvV1 GLU 36 H -0.06 0.76 0.22 -0.55 8.60 8.97 1utvV1 GLU 36 HA -0.04 0.13 0.95 -0.75 4.29 4.58 1utvV1 GLU 36 HB2 0.25 -0.03 0.02 -0.04 2.09 2.29 1utvV1 GLU 36 HB3 0.06 -0.02 0.14 -0.04 1.99 2.13 1utvV1 GLU 36 HG2 0.07 -0.03 -0.05 -0.04 2.34 2.29 1utvV1 GLU 36 HG3 0.04 0.12 -0.19 -0.04 2.34 2.28 1utvV1 LYS 37 H -0.03 0.14 0.14 -0.55 8.42 8.12 1utvV1 LYS 37 HA -0.04 0.31 0.75 -0.75 4.32 4.59 1utvV1 LYS 37 HB2 -0.02 -0.04 0.08 -0.04 1.87 1.85 1utvV1 LYS 37 HB3 -0.02 -0.04 -0.08 -0.04 1.79 1.61 1utvV1 LYS 37 HG2 -0.06 -0.01 -0.07 -0.04 1.46 1.28 1utvV1 LYS 37 HG3 -0.03 -0.02 -0.03 -0.04 1.46 1.34 1utvV1 LYS 37 HD2 -0.04 -0.02 -0.15 -0.04 1.69 1.45 1utvV1 LYS 37 HD3 -0.06 0.04 -0.21 -0.04 1.68 1.41 1utvV1 LYS 37 HE2 -0.06 0.03 -0.10 -0.04 2.99 2.82 1utvV1 LYS 37 HE3 -0.07 -0.02 -0.09 -0.04 2.99 2.76 1utvV1 LEU 38 H -0.01 0.80 0.27 -0.55 8.37 8.88 1utvV1 LEU 38 HA 0.00 0.14 0.86 -0.75 4.35 4.60 1utvV1 LEU 38 HB2 -0.00 -0.03 0.01 -0.04 1.64 1.58 1utvV1 LEU 38 HB3 0.01 0.07 -0.05 -0.04 1.64 1.62 1utvV1 LEU 38 HG 0.01 0.02 -0.39 -0.04 1.64 1.23 1utvV1 LEU 38 HD13 0.01 -0.00 -0.19 -0.04 0.93 0.71 1utvV1 LEU 38 HD23 0.01 -0.00 -0.23 -0.04 0.89 0.63 1utvV1 ASP 39 H 0.00 0.18 0.13 -0.55 8.40 8.16 1utvV1 ASP 39 HA -0.00 -0.04 1.08 -0.75 4.63 4.91 1utvV1 ASP 39 HB2 -0.00 0.06 0.09 -0.04 2.71 2.82 1utvV1 ASP 39 HB3 -0.00 0.01 0.13 -0.04 2.70 2.80 1utvV1 LYS 40 H -0.00 0.01 -0.05 -0.55 8.42 7.82 1utvV1 LYS 40 HA 0.00 0.08 -0.10 -0.75 4.32 3.54 1utvV1 LYS 40 HB2 -0.00 -0.16 -0.15 -0.04 1.87 1.51 1utvV1 LYS 40 HB3 -0.00 0.00 0.00 -0.04 1.79 1.75 1utvV1 LYS 40 HG2 -0.00 0.07 -0.28 -0.04 1.46 1.20 1utvV1 LYS 40 HG3 -0.00 0.05 -0.46 -0.04 1.46 1.00 1utvV1 LYS 40 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.56 1utvV1 LYS 40 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.54 1utvV1 LYS 40 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1utvV1 LYS 40 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 1utvV1 GLY 41 H 0.00 0.72 0.21 -0.55 8.43 8.81 1utvV1 GLY 41 HA2 -0.01 0.01 0.37 -0.51 4.01 3.87 1utvV1 GLY 41 HA3 -0.00 0.09 0.58 -0.51 4.01 4.17 1utvV1 GLU 42 H 0.00 0.54 -0.26 -0.55 8.60 8.33 1utvV1 GLU 42 HA 0.00 0.09 0.65 -0.75 4.29 4.28 1utvV1 GLU 42 HB2 0.01 -0.07 0.09 -0.04 2.09 2.07 1utvV1 GLU 42 HB3 0.01 0.02 0.09 -0.04 1.99 2.06 1utvV1 GLU 42 HG2 0.00 0.02 -0.02 -0.04 2.34 2.30 1utvV1 GLU 42 HG3 0.00 0.17 -0.11 -0.04 2.34 2.36 1utvV1 VAL 43 H 0.01 0.18 0.22 -0.55 8.24 8.10 1utvV1 VAL 43 HA 0.02 0.36 1.13 -0.75 4.13 4.89 1utvV1 VAL 43 HB 0.01 -0.03 0.10 -0.04 2.12 2.16 1utvV1 VAL 43 HG13 0.04 -0.02 -0.24 -0.04 0.97 0.71 1utvV1 VAL 43 HG23 0.02 0.02 -0.15 -0.04 0.95 0.80 1utvV1 LEU 44 H 0.03 0.71 0.31 -0.55 8.37 8.87 1utvV1 LEU 44 HA 0.01 0.14 0.86 -0.75 4.35 4.60 1utvV1 LEU 44 HB2 0.01 0.01 -0.11 -0.04 1.64 1.51 1utvV1 LEU 44 HB3 0.01 -0.03 0.08 -0.04 1.64 1.67 1utvV1 LEU 44 HG 0.01 0.02 -0.30 -0.04 1.64 1.32 1utvV1 LEU 44 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 1utvV1 LEU 44 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.74 1utvV1 ILE 45 H -0.00 0.24 0.10 -0.55 8.25 8.04 1utvV1 ILE 45 HA 0.08 0.34 1.05 -0.75 4.18 4.89 1utvV1 ILE 45 HB -0.07 -0.01 0.15 -0.04 1.89 1.92 1utvV1 ILE 45 HG12 0.03 0.01 -0.07 -0.04 1.49 1.42 1utvV1 ILE 45 HG13 0.03 -0.08 -0.40 -0.04 1.21 0.72 1utvV1 ILE 45 HG23 -0.08 0.00 -0.14 -0.04 0.93 0.68 1utvV1 ILE 45 HD13 -0.03 0.01 -0.05 -0.04 0.88 0.78 1utvV1 ALA 46 H 0.06 0.63 0.24 -0.55 8.40 8.78 1utvV1 ALA 46 HA -0.01 0.14 0.93 -0.75 4.34 4.65 1utvV1 ALA 46 HB3 -0.04 0.00 -0.11 -0.04 1.41 1.22 1utvV1 GLN 47 H -0.01 0.11 0.14 -0.55 8.47 8.17 1utvV1 GLN 47 HA 0.06 0.13 0.60 -0.75 4.36 4.39 1utvV1 GLN 47 HB2 0.03 -0.12 0.03 -0.04 2.15 2.05 1utvV1 GLN 47 HB3 0.09 0.31 0.00 -0.04 2.02 2.38 1utvV1 GLN 47 HG2 0.14 0.08 -0.18 -0.04 2.40 2.40 1utvV1 GLN 47 HG3 0.02 -0.10 -0.06 -0.04 2.39 2.21 1utvV1 GLN 47 HE21 0.04 0.41 0.10 -0.04 6.97 7.49 1utvV1 GLN 47 HE22 0.10 0.13 -0.04 -0.04 7.69 7.84 1utvV1 PHE 48 H 0.14 0.47 0.23 -0.55 8.34 8.63 1utvV1 PHE 48 HA 0.06 0.15 0.75 -0.75 4.62 4.82 1utvV1 PHE 48 HB2 0.03 -0.06 0.15 -0.04 3.15 3.22 1utvV1 PHE 48 HB3 0.03 0.07 0.13 -0.04 3.06 3.25 1utvV1 PHE 48 HD2 0.03 0.05 -0.15 -0.04 7.28 7.16 1utvV1 PHE 48 HE2 -0.00 -0.10 -0.26 -0.04 7.38 6.97 1utvV1 PHE 48 HZ 0.00 -0.03 -0.09 -0.04 7.32 7.17 1utvV1 THR 49 H 0.21 0.73 0.31 -0.55 8.28 8.98 1utvV1 THR 49 HA 0.09 0.22 0.87 -0.75 4.39 4.82 1utvV1 THR 49 HB 0.09 -0.05 0.12 -0.04 4.32 4.44 1utvV1 THR 49 HG23 0.07 0.09 -0.34 -0.04 1.22 1.00 1utvV1 GLU 50 H 0.04 0.19 0.14 -0.55 8.60 8.42 1utvV1 GLU 50 HA -0.07 0.11 0.44 -0.75 4.29 4.02 1utvV1 GLU 50 HB2 -0.05 0.02 0.14 -0.04 2.09 2.16 1utvV1 GLU 50 HB3 -0.16 -0.01 0.04 -0.04 1.99 1.81 1utvV1 GLU 50 HG2 -0.41 0.02 -0.04 -0.04 2.34 1.88 1utvV1 GLU 50 HG3 -0.13 0.01 0.07 -0.04 2.34 2.25 1utvV1 HIS 51 H 0.08 -0.02 -0.28 -0.55 8.41 7.65 1utvV1 HIS 51 HA -0.05 0.24 0.87 -0.75 4.63 4.94 1utvV1 HIS 51 HB2 -0.13 -0.02 0.02 -0.04 3.26 3.09 1utvV1 HIS 51 HB3 -0.34 0.02 0.05 -0.04 3.20 2.89 1utvV1 HIS 51 HD2 -0.10 0.03 0.01 -0.04 6.97 6.87 1utvV1 HIS 51 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.65 1utvV1 THR 52 H 0.13 0.03 -0.16 -0.55 8.28 7.74 1utvV1 THR 52 HA 0.25 0.42 1.00 -0.75 4.39 5.31 1utvV1 THR 52 HB 0.17 -0.03 0.16 -0.04 4.32 4.58 1utvV1 THR 52 HG23 0.16 -0.01 -0.06 -0.04 1.22 1.27 1utvV1 SER 53 H 0.18 0.41 0.13 -0.55 8.46 8.63 1utvV1 SER 53 HA 0.23 0.14 0.90 -0.75 4.49 5.01 1utvV1 SER 53 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 1utvV1 SER 53 HB3 0.06 0.01 -0.05 -0.04 3.93 3.90 1utvV1 ALA 54 H 0.22 0.26 0.16 -0.55 8.40 8.49 1utvV1 ALA 54 HA 0.36 0.13 0.40 -0.75 4.34 4.49 1utvV1 ALA 54 HB3 0.11 0.03 -0.01 -0.04 1.41 1.50 1utvV1 ILE 55 H 0.22 0.26 0.12 -0.55 8.25 8.30 1utvV1 ILE 55 HA 0.05 0.28 1.00 -0.75 4.18 4.75 1utvV1 ILE 55 HB -0.03 -0.03 -0.03 -0.04 1.89 1.77 1utvV1 ILE 55 HG12 -0.08 0.02 -0.16 -0.04 1.49 1.22 1utvV1 ILE 55 HG13 -0.11 -0.10 -0.59 -0.04 1.21 0.37 1utvV1 ILE 55 HG23 -0.04 -0.00 -0.27 -0.04 0.93 0.58 1utvV1 ILE 55 HD13 -0.53 0.02 -0.26 -0.04 0.88 0.08 1utvV1 LYS 56 H 0.01 0.67 0.30 -0.55 8.42 8.84 1utvV1 LYS 56 HA 0.02 0.19 0.98 -0.75 4.32 4.75 1utvV1 LYS 56 HB2 0.02 0.01 -0.13 -0.04 1.87 1.73 1utvV1 LYS 56 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.76 1utvV1 LYS 56 HG2 -0.02 0.05 -0.26 -0.04 1.46 1.19 1utvV1 LYS 56 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 1utvV1 LYS 56 HD2 -0.05 -0.04 -0.12 -0.04 1.69 1.44 1utvV1 LYS 56 HD3 -0.03 0.00 -0.14 -0.04 1.68 1.47 1utvV1 LYS 56 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.91 1utvV1 LYS 56 HE3 0.01 -0.00 -0.09 -0.04 2.99 2.87 1utvV1 VAL 57 H -0.01 0.25 0.15 -0.55 8.24 8.08 1utvV1 VAL 57 HA -0.03 0.33 1.05 -0.75 4.13 4.73 1utvV1 VAL 57 HB -0.01 -0.03 0.05 -0.04 2.12 2.09 1utvV1 VAL 57 HG13 -0.01 0.01 -0.28 -0.04 0.97 0.66 1utvV1 VAL 57 HG23 -0.01 -0.01 -0.25 -0.04 0.95 0.64 1utvV1 ARG 58 H -0.04 0.67 0.32 -0.55 8.46 8.86 1utvV1 ARG 58 HA -0.02 0.15 0.89 -0.75 4.34 4.60 1utvV1 ARG 58 HB2 -0.06 0.04 0.14 -0.04 1.90 1.98 1utvV1 ARG 58 HB3 -0.04 -0.00 -0.02 -0.04 1.80 1.69 1utvV1 ARG 58 HG2 -0.03 0.04 0.02 -0.04 1.67 1.65 1utvV1 ARG 58 HG3 -0.05 -0.02 -0.18 -0.04 1.67 1.38 1utvV1 ARG 58 HD2 -0.08 -0.00 -0.04 -0.04 3.22 3.06 1utvV1 ARG 58 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1utvV1 GLY 59 H -0.02 0.14 0.00 -0.55 8.43 8.01 1utvV1 GLY 59 HA2 -0.01 -0.07 0.26 -0.51 4.01 3.68 1utvV1 GLY 59 HA3 -0.01 0.22 0.75 -0.51 4.01 4.45 1utvV1 LYS 60 H 0.00 0.13 0.01 -0.55 8.42 8.01 1utvV1 LYS 60 HA 0.01 0.35 0.32 -0.75 4.32 4.24 1utvV1 LYS 60 HB2 0.01 -0.13 0.10 -0.04 1.87 1.80 1utvV1 LYS 60 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 1utvV1 LYS 60 HG2 0.03 -0.05 -0.19 -0.04 1.46 1.21 1utvV1 LYS 60 HG3 0.03 0.18 0.05 -0.04 1.46 1.68 1utvV1 LYS 60 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 1utvV1 LYS 60 HD3 0.01 0.04 -0.05 -0.04 1.68 1.64 1utvV1 LYS 60 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1utvV1 LYS 60 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1utvV1 ALA 61 H 0.03 0.55 0.28 -0.55 8.40 8.71 1utvV1 ALA 61 HA 0.06 0.11 0.86 -0.75 4.34 4.62 1utvV1 ALA 61 HB3 0.02 -0.00 -0.26 -0.04 1.41 1.13 1utvV1 TYR 62 H 0.16 0.60 0.30 -0.55 8.29 8.80 1utvV1 TYR 62 HA 0.00 0.13 0.92 -0.75 4.56 4.85 1utvV1 TYR 62 HB2 0.00 -0.00 0.09 -0.04 3.06 3.11 1utvV1 TYR 62 HB3 0.01 -0.06 0.18 -0.04 2.98 3.07 1utvV1 TYR 62 HD2 0.01 -0.02 -0.10 -0.04 7.15 7.00 1utvV1 TYR 62 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 1utvV1 ILE 63 H -0.30 0.58 0.39 -0.55 8.25 8.38 1utvV1 ILE 63 HA -0.01 0.37 1.18 -0.75 4.18 4.97 1utvV1 ILE 63 HB -0.08 0.04 0.12 -0.04 1.89 1.93 1utvV1 ILE 63 HG12 -0.01 0.02 -0.16 -0.04 1.49 1.31 1utvV1 ILE 63 HG13 -0.01 -0.13 -0.54 -0.04 1.21 0.49 1utvV1 ILE 63 HG23 -0.03 0.00 -0.17 -0.04 0.93 0.69 1utvV1 ILE 63 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 1utvV1 GLN 64 H -0.01 0.52 0.39 -0.55 8.47 8.82 1utvV1 GLN 64 HA -0.09 0.26 1.04 -0.75 4.36 4.82 1utvV1 GLN 64 HB2 0.03 -0.07 0.13 -0.04 2.15 2.20 1utvV1 GLN 64 HB3 -0.01 0.06 0.02 -0.04 2.02 2.05 1utvV1 GLN 64 HG2 0.03 0.02 -0.07 -0.04 2.40 2.33 1utvV1 GLN 64 HG3 0.07 -0.05 -0.25 -0.04 2.39 2.12 1utvV1 GLN 64 HE21 0.13 0.00 -0.06 -0.04 6.97 7.00 1utvV1 GLN 64 HE22 0.21 -0.00 -0.07 -0.04 7.69 7.79 1utvV1 THR 65 H -0.08 0.70 0.32 -0.55 8.28 8.67 1utvV1 THR 65 HA -0.20 0.24 0.65 -0.75 4.39 4.32 1utvV1 THR 65 HB -0.18 -0.01 0.22 -0.04 4.32 4.31 1utvV1 THR 65 HG23 -0.05 0.03 -0.17 -0.04 1.22 1.00 1utvV1 ARG 66 H -0.30 0.20 0.18 -0.55 8.46 8.00 1utvV1 ARG 66 HA -0.13 0.13 0.56 -0.75 4.34 4.15 1utvV1 ARG 66 HB2 -0.10 0.04 0.17 -0.04 1.90 1.97 1utvV1 ARG 66 HB3 -0.20 0.01 0.17 -0.04 1.80 1.73 1utvV1 ARG 66 HG2 -0.43 -0.05 0.09 -0.04 1.67 1.24 1utvV1 ARG 66 HG3 -0.34 0.04 -0.13 -0.04 1.67 1.20 1utvV1 ARG 66 HD2 -0.12 -0.02 0.05 -0.04 3.22 3.10 1utvV1 ARG 66 HD3 -0.07 0.01 0.01 -0.04 3.22 3.13 1utvV1 HIS 67 H -0.23 -0.01 -0.41 -0.55 8.41 7.21 1utvV1 HIS 67 HA -0.03 0.17 0.62 -0.75 4.63 4.64 1utvV1 HIS 67 HB2 -0.03 0.01 -0.05 -0.04 3.26 3.16 1utvV1 HIS 67 HB3 -0.02 0.03 0.09 -0.04 3.20 3.25 1utvV1 HIS 67 HD2 -0.02 0.02 -0.03 -0.04 6.97 6.90 1utvV1 HIS 67 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.65 1utvV1 GLY 68 H -0.02 0.35 -0.19 -0.55 8.43 8.02 1utvV1 GLY 68 HA2 -0.01 0.03 0.24 -0.51 4.01 3.76 1utvV1 GLY 68 HA3 0.00 0.21 0.90 -0.51 4.01 4.61 1utvV1 VAL 69 H -0.05 0.12 0.20 -0.55 8.24 7.96 1utvV1 VAL 69 HA -0.17 0.34 1.10 -0.75 4.13 4.65 1utvV1 VAL 69 HB -0.44 0.02 0.05 -0.04 2.12 1.71 1utvV1 VAL 69 HG13 -0.09 -0.01 0.00 -0.04 0.97 0.83 1utvV1 VAL 69 HG23 -0.05 -0.01 0.06 -0.04 0.95 0.91 1utvV1 ILE 70 H -0.21 0.72 0.43 -0.55 8.25 8.64 1utvV1 ILE 70 HA -0.08 0.09 0.58 -0.75 4.18 4.02 1utvV1 ILE 70 HB -0.04 0.07 -0.20 -0.04 1.89 1.67 1utvV1 ILE 70 HG12 -0.02 -0.02 -0.06 -0.04 1.49 1.35 1utvV1 ILE 70 HG13 -0.03 0.02 -0.07 -0.04 1.21 1.09 1utvV1 ILE 70 HG23 -0.05 -0.00 -0.13 -0.04 0.93 0.70 1utvV1 ILE 70 HD13 -0.02 0.00 0.06 -0.04 0.88 0.88 1utvV1 GLU 71 H -0.05 0.22 0.15 -0.55 8.60 8.37 1utvV1 GLU 71 HA -0.05 0.26 1.18 -0.75 4.29 4.92 1utvV1 GLU 71 HB2 -0.02 -0.07 0.12 -0.04 2.09 2.08 1utvV1 GLU 71 HB3 0.01 0.05 -0.02 -0.04 1.99 1.99 1utvV1 GLU 71 HG2 0.09 0.15 0.10 -0.04 2.34 2.64 1utvV1 GLU 71 HG3 -0.05 -0.08 -0.04 -0.04 2.34 2.14 1utvV1 SER 72 H -0.01 0.27 0.20 -0.55 8.46 8.38 1utvV1 SER 72 HA -0.01 0.11 0.83 -0.75 4.49 4.67 1utvV1 SER 72 HB2 -0.00 0.09 0.02 -0.04 3.95 4.01 1utvV1 SER 72 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 1utvV1 GLU 73 H -0.00 0.24 0.17 -0.55 8.60 8.46 1utvV1 GLU 73 HA 0.01 0.08 0.76 -0.75 4.29 4.39 1utvV1 GLU 73 HB2 0.00 0.06 -0.05 -0.04 2.09 2.06 1utvV1 GLU 73 HB3 0.01 -0.00 0.05 -0.04 1.99 2.00 1utvV1 GLU 73 HG2 0.00 -0.06 -0.24 -0.04 2.34 2.00 1utvV1 GLU 73 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 1utvV1 GLY 74 H 0.00 0.13 -0.05 -0.55 8.43 7.96 1utvV1 GLY 74 HA2 -0.01 -0.02 0.13 -0.51 4.01 3.60 1utvV1 GLY 74 HA3 -0.00 0.07 0.17 -0.51 4.01 3.73