============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 21.125 41.419 29.232 -99.200 -91.000 PHE 19 1.000 12.015 49.767 19.751 -99.200 -91.000 TYR 20 0.840 11.291 45.544 16.964 -99.200 -91.000 TYR 32 0.840 11.688 52.993 6.486 -99.200 -91.000 PHE 33 1.000 10.836 47.853 11.471 -99.200 -91.000 PHE 46 1.000 17.337 39.109 24.787 -99.200 -91.000 PHE 48 1.000 23.187 46.097 17.821 -99.200 -91.000 TYR 51 0.840 28.340 43.408 20.803 -99.200 -91.000 TRP 59 1.040 25.358 42.245 15.754 -99.200 -91.000 TRP6 59 1.020 23.193 41.311 15.885 -99.200 -91.000 HIS 68 0.900 19.308 49.369 10.602 -99.200 -91.000 HIS 74 0.900 18.995 56.068 0.468 -99.200 -91.000 HIS 79 0.900 12.970 57.854 8.273 -99.200 -91.000 PHE 80 1.000 19.497 56.864 15.707 -99.200 -91.000 HIS 86 0.900 7.682 54.956 18.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uvxA1 SER 1 HA -0.00 -0.00 0.21 -0.75 4.49 3.94 1uvxA1 SER 1 HB2 0.00 0.07 0.19 -0.04 3.95 4.17 1uvxA1 SER 1 HB3 0.01 0.07 0.12 -0.04 3.93 4.09 1uvxA1 LEU 2 H -0.01 0.22 0.13 -0.55 8.37 8.16 1uvxA1 LEU 2 HA -0.02 0.03 0.44 -0.75 4.35 4.05 1uvxA1 LEU 2 HB2 -0.03 0.01 0.14 -0.04 1.64 1.72 1uvxA1 LEU 2 HB3 -0.02 0.14 0.17 -0.04 1.64 1.89 1uvxA1 LEU 2 HG -0.05 -0.02 -0.11 -0.04 1.64 1.43 1uvxA1 LEU 2 HD13 -0.04 0.00 0.06 -0.04 0.93 0.91 1uvxA1 LEU 2 HD23 -0.05 -0.01 -0.20 -0.04 0.89 0.58 1uvxA1 PHE 3 H 0.12 0.62 -0.10 -0.55 8.34 8.42 1uvxA1 PHE 3 HA -0.09 0.00 0.31 -0.75 4.62 4.09 1uvxA1 PHE 3 HB2 -0.11 0.05 -0.23 -0.04 3.15 2.82 1uvxA1 PHE 3 HB3 -0.06 0.05 -0.17 -0.04 3.06 2.84 1uvxA1 PHE 3 HD2 -0.10 0.06 -0.13 -0.04 7.28 7.07 1uvxA1 PHE 3 HE2 -0.21 0.00 -0.07 -0.04 7.38 7.06 1uvxA1 PHE 3 HZ 0.09 -0.02 -0.12 -0.04 7.32 7.22 1uvxA1 ALA 4 H 0.15 0.23 -0.27 -0.55 8.40 7.97 1uvxA1 ALA 4 HA -0.03 -0.08 0.38 -0.75 4.34 3.85 1uvxA1 ALA 4 HB3 0.06 0.06 0.06 -0.04 1.41 1.56 1uvxA1 LYS 5 H -0.01 0.62 -0.15 -0.55 8.42 8.33 1uvxA1 LYS 5 HA -0.03 0.00 0.37 -0.75 4.32 3.91 1uvxA1 LYS 5 HB2 -0.03 0.09 0.20 -0.04 1.87 2.10 1uvxA1 LYS 5 HB3 -0.04 -0.06 -0.04 -0.04 1.79 1.61 1uvxA1 LYS 5 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.37 1uvxA1 LYS 5 HG3 -0.01 0.03 0.01 -0.04 1.46 1.44 1uvxA1 LYS 5 HD2 -0.01 -0.00 -0.07 -0.04 1.69 1.57 1uvxA1 LYS 5 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.50 1uvxA1 LYS 5 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1uvxA1 LYS 5 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1uvxA1 LEU 6 H -0.11 0.56 -0.20 -0.55 8.37 8.07 1uvxA1 LEU 6 HA -0.08 0.01 0.34 -0.75 4.35 3.87 1uvxA1 LEU 6 HB2 -0.20 0.09 0.12 -0.04 1.64 1.61 1uvxA1 LEU 6 HB3 -0.14 -0.07 -0.05 -0.04 1.64 1.34 1uvxA1 LEU 6 HG -0.08 0.07 -0.01 -0.04 1.64 1.58 1uvxA1 LEU 6 HD13 -0.09 -0.03 -0.11 -0.04 0.93 0.65 1uvxA1 LEU 6 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.71 1uvxA1 GLY 7 H -0.17 0.25 -0.28 -0.55 8.43 7.68 1uvxA1 GLY 7 HA2 -0.08 0.08 0.27 -0.51 4.01 3.76 1uvxA1 GLY 7 HA3 -0.09 0.12 0.85 -0.51 4.01 4.37 1uvxA1 GLY 8 H -0.41 0.35 0.15 -0.55 8.43 7.97 1uvxA1 GLY 8 HA2 -0.84 0.08 0.19 -0.51 4.01 2.93 1uvxA1 GLY 8 HA3 -0.15 0.10 0.44 -0.51 4.01 3.88 1uvxA1 ARG 9 H 0.13 0.19 0.13 -0.55 8.46 8.36 1uvxA1 ARG 9 HA 0.54 0.04 0.30 -0.75 4.34 4.47 1uvxA1 ARG 9 HB2 0.27 0.03 0.16 -0.04 1.90 2.33 1uvxA1 ARG 9 HB3 0.13 -0.00 0.11 -0.04 1.80 2.00 1uvxA1 ARG 9 HG2 0.11 -0.01 -0.10 -0.04 1.67 1.63 1uvxA1 ARG 9 HG3 0.38 0.01 0.02 -0.04 1.67 2.04 1uvxA1 ARG 9 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1uvxA1 ARG 9 HD3 0.11 0.02 0.01 -0.04 3.22 3.32 1uvxA1 GLU 10 H 0.04 0.16 -0.20 -0.55 8.60 8.05 1uvxA1 GLU 10 HA 0.05 0.03 0.31 -0.75 4.29 3.92 1uvxA1 GLU 10 HB2 0.00 0.10 0.08 -0.04 2.09 2.23 1uvxA1 GLU 10 HB3 0.01 0.05 -0.04 -0.04 1.99 1.97 1uvxA1 GLU 10 HG2 0.03 -0.08 0.03 -0.04 2.34 2.28 1uvxA1 GLU 10 HG3 0.01 0.05 0.03 -0.04 2.34 2.40 1uvxA1 ALA 11 H -0.05 0.27 -0.34 -0.55 8.40 7.73 1uvxA1 ALA 11 HA -0.02 0.07 0.37 -0.75 4.34 4.00 1uvxA1 ALA 11 HB3 -0.09 0.02 -0.10 -0.04 1.41 1.20 1uvxA1 VAL 12 H -0.07 0.55 -0.25 -0.55 8.24 7.92 1uvxA1 VAL 12 HA -0.02 0.04 0.35 -0.75 4.13 3.75 1uvxA1 VAL 12 HB 0.06 0.07 -0.05 -0.04 2.12 2.16 1uvxA1 VAL 12 HG13 -0.11 -0.02 -0.10 -0.04 0.97 0.71 1uvxA1 VAL 12 HG23 -0.35 0.03 -0.10 -0.04 0.95 0.48 1uvxA1 GLU 13 H 0.24 0.58 -0.19 -0.55 8.60 8.68 1uvxA1 GLU 13 HA 0.28 -0.01 0.49 -0.75 4.29 4.30 1uvxA1 GLU 13 HB2 0.09 0.17 0.18 -0.04 2.09 2.50 1uvxA1 GLU 13 HB3 0.04 -0.04 -0.05 -0.04 1.99 1.91 1uvxA1 GLU 13 HG2 -0.17 -0.05 0.02 -0.04 2.34 2.09 1uvxA1 GLU 13 HG3 -0.12 0.02 0.02 -0.04 2.34 2.22 1uvxA1 ALA 14 H 0.07 0.52 -0.19 -0.55 8.40 8.25 1uvxA1 ALA 14 HA 0.05 -0.00 0.49 -0.75 4.34 4.13 1uvxA1 ALA 14 HB3 0.02 0.05 0.11 -0.04 1.41 1.55 1uvxA1 ALA 15 H 0.05 0.45 -0.16 -0.55 8.40 8.19 1uvxA1 ALA 15 HA 0.03 0.07 0.39 -0.75 4.34 4.08 1uvxA1 ALA 15 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1uvxA1 VAL 16 H 0.11 0.62 -0.10 -0.55 8.24 8.33 1uvxA1 VAL 16 HA 0.12 0.01 0.39 -0.75 4.13 3.90 1uvxA1 VAL 16 HB 0.24 0.13 0.17 -0.04 2.12 2.63 1uvxA1 VAL 16 HG13 0.37 0.03 -0.09 -0.04 0.97 1.23 1uvxA1 VAL 16 HG23 0.15 -0.01 -0.04 -0.04 0.95 1.00 1uvxA1 ASP 17 H 0.13 0.46 -0.28 -0.55 8.40 8.16 1uvxA1 ASP 17 HA 0.15 0.00 0.43 -0.75 4.63 4.46 1uvxA1 ASP 17 HB2 0.08 0.09 0.15 -0.04 2.71 2.98 1uvxA1 ASP 17 HB3 0.07 0.08 0.19 -0.04 2.70 2.99 1uvxA1 LYS 18 H 0.07 0.63 -0.03 -0.55 8.42 8.55 1uvxA1 LYS 18 HA 0.03 -0.01 0.40 -0.75 4.32 3.99 1uvxA1 LYS 18 HB2 0.03 -0.01 0.12 -0.04 1.87 1.98 1uvxA1 LYS 18 HB3 0.05 0.13 0.14 -0.04 1.79 2.08 1uvxA1 LYS 18 HG2 0.04 -0.02 -0.22 -0.04 1.46 1.22 1uvxA1 LYS 18 HG3 0.02 -0.06 0.04 -0.04 1.46 1.41 1uvxA1 LYS 18 HD2 0.03 0.06 -0.03 -0.04 1.69 1.71 1uvxA1 LYS 18 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.65 1uvxA1 LYS 18 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 1uvxA1 LYS 18 HE3 0.01 0.06 -0.09 -0.04 2.99 2.94 1uvxA1 PHE 19 H 0.16 0.50 -0.41 -0.55 8.34 8.04 1uvxA1 PHE 19 HA -0.10 0.05 0.43 -0.75 4.62 4.25 1uvxA1 PHE 19 HB2 -0.11 0.06 0.09 -0.04 3.15 3.15 1uvxA1 PHE 19 HB3 -0.18 0.08 0.19 -0.04 3.06 3.11 1uvxA1 PHE 19 HD2 -0.50 0.07 -0.20 -0.04 7.28 6.60 1uvxA1 PHE 19 HE2 -0.34 0.05 -0.04 -0.04 7.38 7.00 1uvxA1 PHE 19 HZ -0.16 -0.03 -0.05 -0.04 7.32 7.04 1uvxA1 TYR 20 H 0.07 0.57 -0.12 -0.55 8.29 8.26 1uvxA1 TYR 20 HA -0.51 -0.01 0.51 -0.75 4.56 3.79 1uvxA1 TYR 20 HB2 -0.04 0.19 0.18 -0.04 3.06 3.34 1uvxA1 TYR 20 HB3 -0.16 -0.06 0.05 -0.04 2.98 2.77 1uvxA1 TYR 20 HD2 -0.22 0.04 0.01 -0.04 7.15 6.94 1uvxA1 TYR 20 HE2 -0.13 -0.00 -0.07 -0.04 6.85 6.60 1uvxA1 ASN 21 H -0.03 0.41 -0.30 -0.55 8.53 8.07 1uvxA1 ASN 21 HA -0.05 0.02 0.53 -0.75 4.76 4.51 1uvxA1 ASN 21 HB2 -0.03 0.16 0.14 -0.04 2.88 3.12 1uvxA1 ASN 21 HB3 -0.04 -0.03 -0.02 -0.04 2.79 2.67 1uvxA1 ASN 21 HD21 0.01 -0.06 -0.06 -0.04 7.03 6.88 1uvxA1 ASN 21 HD22 0.01 0.00 -0.05 -0.04 7.74 7.66 1uvxA1 LYS 22 H -0.22 0.38 -0.34 -0.55 8.42 7.68 1uvxA1 LYS 22 HA -0.19 0.08 0.53 -0.75 4.32 3.98 1uvxA1 LYS 22 HB2 -0.41 0.24 0.16 -0.04 1.87 1.81 1uvxA1 LYS 22 HB3 -0.64 -0.08 -0.01 -0.04 1.79 1.02 1uvxA1 LYS 22 HG2 -0.05 -0.06 0.00 -0.04 1.46 1.31 1uvxA1 LYS 22 HG3 -0.08 0.04 0.00 -0.04 1.46 1.37 1uvxA1 LYS 22 HD2 0.01 0.08 0.06 -0.04 1.69 1.79 1uvxA1 LYS 22 HD3 0.13 -0.07 0.03 -0.04 1.68 1.72 1uvxA1 LYS 22 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.91 1uvxA1 LYS 22 HE3 0.05 -0.01 -0.11 -0.04 2.99 2.87 1uvxA1 ILE 23 H -0.47 0.29 -0.12 -0.55 8.25 7.40 1uvxA1 ILE 23 HA -0.40 0.00 0.29 -0.75 4.18 3.32 1uvxA1 ILE 23 HB -0.34 0.09 0.19 -0.04 1.89 1.79 1uvxA1 ILE 23 HG12 -1.33 0.24 -0.01 -0.04 1.49 0.35 1uvxA1 ILE 23 HG13 -0.81 -0.04 -0.05 -0.04 1.21 0.27 1uvxA1 ILE 23 HG23 -0.51 -0.01 -0.23 -0.04 0.93 0.14 1uvxA1 ILE 23 HD13 -0.36 -0.02 -0.06 -0.04 0.88 0.39 1uvxA1 VAL 24 H -0.16 0.44 -0.21 -0.55 8.24 7.76 1uvxA1 VAL 24 HA -0.01 0.03 0.40 -0.75 4.13 3.79 1uvxA1 VAL 24 HB -0.02 -0.02 0.09 -0.04 2.12 2.13 1uvxA1 VAL 24 HG13 -0.10 0.07 0.05 -0.04 0.97 0.95 1uvxA1 VAL 24 HG23 -0.05 0.03 -0.14 -0.04 0.95 0.74 1uvxA1 ALA 25 H -0.11 0.26 -0.64 -0.55 8.40 7.36 1uvxA1 ALA 25 HA -0.02 0.10 0.70 -0.75 4.34 4.37 1uvxA1 ALA 25 HB3 -0.05 0.01 0.12 -0.04 1.41 1.44 1uvxA1 ASP 26 H -0.04 0.38 -0.39 -0.55 8.40 7.80 1uvxA1 ASP 26 HA 0.05 0.23 0.99 -0.75 4.63 5.14 1uvxA1 ASP 26 HB2 0.06 0.12 -0.00 -0.04 2.71 2.84 1uvxA1 ASP 26 HB3 0.04 0.07 0.20 -0.04 2.70 2.96 1uvxA1 PRO 27 HA 0.06 0.05 0.35 -0.51 4.44 4.39 1uvxA1 PRO 27 HB2 0.05 0.03 -0.02 -0.04 2.28 2.29 1uvxA1 PRO 27 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1uvxA1 PRO 27 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 1uvxA1 PRO 27 HG3 0.03 0.09 0.03 -0.04 2.03 2.14 1uvxA1 PRO 27 HD2 0.06 0.06 0.20 -0.04 3.68 3.96 1uvxA1 PRO 27 HD3 0.04 0.47 0.27 -0.04 3.65 4.38 1uvxA1 THR 28 H 0.11 0.09 -0.48 -0.55 8.28 7.45 1uvxA1 THR 28 HA 0.15 0.11 0.50 -0.75 4.39 4.39 1uvxA1 THR 28 HB 0.16 0.01 -0.02 -0.04 4.32 4.43 1uvxA1 THR 28 HG23 0.17 0.00 -0.04 -0.04 1.22 1.31 1uvxA1 VAL 29 H 0.18 0.38 -0.10 -0.55 8.24 8.14 1uvxA1 VAL 29 HA 0.43 0.19 0.88 -0.75 4.13 4.87 1uvxA1 VAL 29 HB 0.37 -0.01 -0.02 -0.04 2.12 2.42 1uvxA1 VAL 29 HG13 0.20 0.01 -0.10 -0.04 0.97 1.03 1uvxA1 VAL 29 HG23 0.18 0.03 -0.05 -0.04 0.95 1.07 1uvxA1 SER 30 H 0.15 0.57 0.28 -0.55 8.46 8.91 1uvxA1 SER 30 HA 0.25 0.04 0.24 -0.75 4.49 4.27 1uvxA1 SER 30 HB2 0.07 0.02 0.08 -0.04 3.95 4.08 1uvxA1 SER 30 HB3 0.06 0.10 -0.04 -0.04 3.93 4.01 1uvxA1 THR 31 H 0.08 0.14 -0.35 -0.55 8.28 7.60 1uvxA1 THR 31 HA 0.01 0.06 0.33 -0.75 4.39 4.03 1uvxA1 THR 31 HB -0.18 0.06 -0.02 -0.04 4.32 4.14 1uvxA1 THR 31 HG23 -0.12 0.00 0.01 -0.04 1.22 1.07 1uvxA1 TYR 32 H 0.13 0.36 -0.33 -0.55 8.29 7.89 1uvxA1 TYR 32 HA -0.14 0.10 0.47 -0.75 4.56 4.24 1uvxA1 TYR 32 HB2 -0.34 0.18 0.08 -0.04 3.06 2.94 1uvxA1 TYR 32 HB3 -0.47 -0.04 0.04 -0.04 2.98 2.46 1uvxA1 TYR 32 HD2 -0.10 -0.03 0.05 -0.04 7.15 7.04 1uvxA1 TYR 32 HE2 -0.22 0.05 -0.25 -0.04 6.85 6.39 1uvxA1 PHE 33 H 0.24 0.48 -0.41 -0.55 8.34 8.10 1uvxA1 PHE 33 HA 0.06 0.13 0.70 -0.75 4.62 4.75 1uvxA1 PHE 33 HB2 0.04 0.15 0.03 -0.04 3.15 3.33 1uvxA1 PHE 33 HB3 0.01 -0.09 0.09 -0.04 3.06 3.03 1uvxA1 PHE 33 HD2 0.07 0.05 -0.08 -0.04 7.28 7.29 1uvxA1 PHE 33 HE2 0.15 -0.02 -0.09 -0.04 7.38 7.38 1uvxA1 PHE 33 HZ 0.19 -0.02 -0.08 -0.04 7.32 7.37 1uvxA1 SER 34 H 0.05 0.41 -0.33 -0.55 8.46 8.05 1uvxA1 SER 34 HA 0.06 0.05 0.35 -0.75 4.49 4.19 1uvxA1 SER 34 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 1uvxA1 SER 34 HB3 0.01 0.03 0.16 -0.04 3.93 4.08 1uvxA1 ASN 35 H 0.02 0.16 -0.29 -0.55 8.53 7.88 1uvxA1 ASN 35 HA 0.01 0.19 0.79 -0.75 4.76 5.00 1uvxA1 ASN 35 HB2 0.00 0.04 0.05 -0.04 2.88 2.92 1uvxA1 ASN 35 HB3 0.00 -0.03 0.17 -0.04 2.79 2.89 1uvxA1 ASN 35 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1uvxA1 ASN 35 HD22 -0.01 0.02 0.01 -0.04 7.74 7.71 1uvxA1 THR 36 H 0.07 0.57 -0.46 -0.55 8.28 7.91 1uvxA1 THR 36 HA 0.04 0.12 0.85 -0.75 4.39 4.64 1uvxA1 THR 36 HB 0.20 0.20 0.09 -0.04 4.32 4.77 1uvxA1 THR 36 HG23 0.12 -0.06 -0.26 -0.04 1.22 0.97 1uvxA1 ASP 37 H 0.02 0.16 0.15 -0.55 8.40 8.19 1uvxA1 ASP 37 HA -0.00 0.17 0.78 -0.75 4.63 4.82 1uvxA1 ASP 37 HB2 0.01 0.15 0.17 -0.04 2.71 3.00 1uvxA1 ASP 37 HB3 0.00 -0.10 0.24 -0.04 2.70 2.80 1uvxA1 MET 38 H -0.03 0.30 0.17 -0.55 8.47 8.36 1uvxA1 MET 38 HA -0.18 0.11 0.38 -0.75 4.52 4.08 1uvxA1 MET 38 HB2 -0.07 0.01 0.08 -0.04 2.15 2.13 1uvxA1 MET 38 HB3 -0.15 0.03 0.08 -0.04 2.03 1.94 1uvxA1 MET 38 HG2 -0.03 0.13 0.05 -0.04 2.63 2.73 1uvxA1 MET 38 HG3 -0.10 0.04 0.01 -0.04 2.56 2.48 1uvxA1 MET 38 HE3 -0.60 -0.01 -0.02 -0.04 2.10 1.44 1uvxA1 LYS 39 H -0.04 0.04 -0.19 -0.55 8.42 7.68 1uvxA1 LYS 39 HA -0.02 0.22 0.76 -0.75 4.32 4.52 1uvxA1 LYS 39 HB2 -0.01 -0.05 0.09 -0.04 1.87 1.86 1uvxA1 LYS 39 HB3 -0.01 0.05 -0.03 -0.04 1.79 1.77 1uvxA1 LYS 39 HG2 -0.01 0.06 0.02 -0.04 1.46 1.49 1uvxA1 LYS 39 HG3 -0.02 -0.02 -0.04 -0.04 1.46 1.34 1uvxA1 LYS 39 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1uvxA1 LYS 39 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1uvxA1 LYS 39 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1uvxA1 LYS 39 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.95 1uvxA1 VAL 40 H -0.01 0.05 -0.11 -0.55 8.24 7.62 1uvxA1 VAL 40 HA 0.02 0.09 0.52 -0.75 4.13 4.01 1uvxA1 VAL 40 HB 0.01 0.08 0.16 -0.04 2.12 2.33 1uvxA1 VAL 40 HG13 0.04 0.01 -0.08 -0.04 0.97 0.90 1uvxA1 VAL 40 HG23 0.01 0.01 0.06 -0.04 0.95 0.98 1uvxA1 GLN 41 H -0.05 0.60 -0.08 -0.55 8.47 8.39 1uvxA1 GLN 41 HA 0.04 0.02 0.40 -0.75 4.36 4.06 1uvxA1 GLN 41 HB2 -0.07 0.13 0.06 -0.04 2.15 2.22 1uvxA1 GLN 41 HB3 -0.43 0.04 0.01 -0.04 2.02 1.60 1uvxA1 GLN 41 HG2 -0.20 0.05 -0.06 -0.04 2.40 2.15 1uvxA1 GLN 41 HG3 -0.38 -0.02 -0.13 -0.04 2.39 1.82 1uvxA1 GLN 41 HE21 0.26 0.02 -0.04 -0.04 6.97 7.17 1uvxA1 GLN 41 HE22 0.48 0.02 -0.05 -0.04 7.69 8.11 1uvxA1 ARG 42 H -0.10 0.24 -0.57 -0.55 8.46 7.48 1uvxA1 ARG 42 HA 0.21 0.04 0.41 -0.75 4.34 4.25 1uvxA1 ARG 42 HB2 0.02 0.10 0.19 -0.04 1.90 2.17 1uvxA1 ARG 42 HB3 0.10 -0.04 -0.05 -0.04 1.80 1.76 1uvxA1 ARG 42 HG2 0.22 -0.03 -0.08 -0.04 1.67 1.75 1uvxA1 ARG 42 HG3 -0.04 0.15 0.11 -0.04 1.67 1.85 1uvxA1 ARG 42 HD2 0.01 -0.03 0.06 -0.04 3.22 3.22 1uvxA1 ARG 42 HD3 0.06 -0.04 0.02 -0.04 3.22 3.21 1uvxA1 SER 43 H 0.06 0.45 -0.25 -0.55 8.46 8.18 1uvxA1 SER 43 HA 0.11 0.00 0.39 -0.75 4.49 4.23 1uvxA1 SER 43 HB2 0.05 0.08 0.21 -0.04 3.95 4.25 1uvxA1 SER 43 HB3 0.10 0.04 0.13 -0.04 3.93 4.16 1uvxA1 LYS 44 H 0.16 0.63 -0.04 -0.55 8.42 8.61 1uvxA1 LYS 44 HA 0.37 -0.03 0.35 -0.75 4.32 4.26 1uvxA1 LYS 44 HB2 0.21 0.09 0.13 -0.04 1.87 2.26 1uvxA1 LYS 44 HB3 0.38 -0.05 0.01 -0.04 1.79 2.09 1uvxA1 LYS 44 HG2 0.20 -0.06 0.02 -0.04 1.46 1.58 1uvxA1 LYS 44 HG3 0.14 0.16 0.04 -0.04 1.46 1.76 1uvxA1 LYS 44 HD2 0.14 0.03 -0.04 -0.04 1.69 1.77 1uvxA1 LYS 44 HD3 0.18 -0.04 -0.00 -0.04 1.68 1.77 1uvxA1 LYS 44 HE2 0.07 -0.01 -0.03 -0.04 2.99 2.98 1uvxA1 LYS 44 HE3 0.06 -0.01 -0.06 -0.04 2.99 2.94 1uvxA1 GLN 45 H 0.26 0.69 -0.13 -0.55 8.47 8.75 1uvxA1 GLN 45 HA 0.19 -0.02 0.39 -0.75 4.36 4.16 1uvxA1 GLN 45 HB2 0.47 0.08 0.11 -0.04 2.15 2.76 1uvxA1 GLN 45 HB3 0.41 0.08 0.11 -0.04 2.02 2.58 1uvxA1 GLN 45 HG2 0.15 0.03 -0.03 -0.04 2.40 2.51 1uvxA1 GLN 45 HG3 0.10 -0.05 -0.13 -0.04 2.39 2.27 1uvxA1 GLN 45 HE21 0.15 -0.00 -0.04 -0.04 6.97 7.04 1uvxA1 GLN 45 HE22 0.33 0.04 -0.03 -0.04 7.69 7.99 1uvxA1 PHE 46 H 0.37 0.60 -0.17 -0.55 8.34 8.59 1uvxA1 PHE 46 HA 0.13 -0.01 0.41 -0.75 4.62 4.39 1uvxA1 PHE 46 HB2 0.13 0.05 0.09 -0.04 3.15 3.38 1uvxA1 PHE 46 HB3 0.14 0.17 0.16 -0.04 3.06 3.49 1uvxA1 PHE 46 HD2 0.12 0.05 -0.33 -0.04 7.28 7.08 1uvxA1 PHE 46 HE2 0.12 0.07 -0.05 -0.04 7.38 7.49 1uvxA1 PHE 46 HZ 0.27 -0.08 -0.02 -0.04 7.32 7.46 1uvxA1 ALA 47 H 0.43 0.56 -0.11 -0.55 8.40 8.73 1uvxA1 ALA 47 HA 0.34 -0.00 0.36 -0.75 4.34 4.29 1uvxA1 ALA 47 HB3 0.50 0.02 0.11 -0.04 1.41 1.99 1uvxA1 PHE 48 H 0.19 0.60 -0.12 -0.55 8.34 8.45 1uvxA1 PHE 48 HA -0.38 0.01 0.51 -0.75 4.62 4.00 1uvxA1 PHE 48 HB2 -1.97 -0.03 0.08 -0.04 3.15 1.19 1uvxA1 PHE 48 HB3 -0.46 0.10 0.14 -0.04 3.06 2.81 1uvxA1 PHE 48 HD2 -1.45 0.00 -0.08 -0.04 7.28 5.71 1uvxA1 PHE 48 HE2 -0.23 0.01 -0.04 -0.04 7.38 7.07 1uvxA1 PHE 48 HZ -0.11 0.01 -0.02 -0.04 7.32 7.17 1uvxA1 LEU 49 H 0.01 0.82 0.03 -0.55 8.37 8.68 1uvxA1 LEU 49 HA -0.27 0.01 0.41 -0.75 4.35 3.74 1uvxA1 LEU 49 HB2 -0.10 0.12 0.15 -0.04 1.64 1.76 1uvxA1 LEU 49 HB3 -0.12 -0.07 -0.04 -0.04 1.64 1.37 1uvxA1 LEU 49 HG 0.03 0.14 0.05 -0.04 1.64 1.81 1uvxA1 LEU 49 HD13 -0.14 -0.01 -0.08 -0.04 0.93 0.66 1uvxA1 LEU 49 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.73 1uvxA1 ALA 50 H -0.23 0.80 -0.19 -0.55 8.40 8.23 1uvxA1 ALA 50 HA -0.24 -0.03 0.35 -0.75 4.34 3.66 1uvxA1 ALA 50 HB3 -0.47 0.04 0.00 -0.04 1.41 0.93 1uvxA1 TYR 51 H -0.05 0.47 -0.25 -0.55 8.29 7.91 1uvxA1 TYR 51 HA -0.16 0.06 0.53 -0.75 4.56 4.23 1uvxA1 TYR 51 HB2 0.03 0.08 -0.11 -0.04 3.06 3.02 1uvxA1 TYR 51 HB3 -0.17 0.10 0.17 -0.04 2.98 3.04 1uvxA1 TYR 51 HD2 -0.23 0.10 -0.20 -0.04 7.15 6.77 1uvxA1 TYR 51 HE2 0.01 0.03 -0.08 -0.04 6.85 6.77 1uvxA1 ALA 52 H -0.52 0.81 0.04 -0.55 8.40 8.18 1uvxA1 ALA 52 HA -0.72 0.03 0.40 -0.75 4.34 3.29 1uvxA1 ALA 52 HB3 -0.66 -0.01 0.06 -0.04 1.41 0.76 1uvxA1 LEU 53 H -0.24 0.70 -0.26 -0.55 8.37 8.02 1uvxA1 LEU 53 HA -0.12 0.11 0.59 -0.75 4.35 4.17 1uvxA1 LEU 53 HB2 0.07 0.03 0.04 -0.04 1.64 1.74 1uvxA1 LEU 53 HB3 0.03 -0.19 0.06 -0.04 1.64 1.49 1uvxA1 LEU 53 HG -0.13 0.15 0.01 -0.04 1.64 1.63 1uvxA1 LEU 53 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.69 1uvxA1 LEU 53 HD23 -0.09 -0.00 -0.07 -0.04 0.89 0.68 1uvxA1 GLY 54 H -0.25 0.45 -0.57 -0.55 8.43 7.51 1uvxA1 GLY 54 HA2 -0.16 0.15 0.31 -0.51 4.01 3.80 1uvxA1 GLY 54 HA3 -0.09 -0.02 0.48 -0.51 4.01 3.88 1uvxA1 GLY 55 H -0.31 0.96 0.18 -0.55 8.43 8.71 1uvxA1 GLY 55 HA2 -0.32 0.11 0.73 -0.51 4.01 4.03 1uvxA1 GLY 55 HA3 -1.47 -0.10 0.25 -0.51 4.01 2.18 1uvxA1 ALA 56 H -0.19 0.31 -0.04 -0.55 8.40 7.94 1uvxA1 ALA 56 HA -0.07 0.16 0.74 -0.75 4.34 4.41 1uvxA1 ALA 56 HB3 -0.01 -0.01 -0.07 -0.04 1.41 1.29 1uvxA1 SER 57 H 0.03 0.13 0.12 -0.55 8.46 8.19 1uvxA1 SER 57 HA 0.11 0.18 0.48 -0.75 4.49 4.51 1uvxA1 SER 57 HB2 0.04 0.02 0.09 -0.04 3.95 4.07 1uvxA1 SER 57 HB3 0.03 0.02 0.05 -0.04 3.93 3.98 1uvxA1 GLU 58 H 0.06 0.09 -0.13 -0.55 8.60 8.07 1uvxA1 GLU 58 HA -0.19 0.23 0.91 -0.75 4.29 4.48 1uvxA1 GLU 58 HB2 -0.02 -0.08 -0.08 -0.04 2.09 1.86 1uvxA1 GLU 58 HB3 -0.08 -0.01 -0.19 -0.04 1.99 1.67 1uvxA1 GLU 58 HG2 -0.07 0.03 -0.01 -0.04 2.34 2.24 1uvxA1 GLU 58 HG3 -0.02 0.16 -0.16 -0.04 2.34 2.28 1uvxA1 TRP 59 H -0.39 0.27 0.09 -0.55 7.97 7.40 1uvxA1 TRP 59 HA -0.14 0.12 0.75 -0.75 4.62 4.59 1uvxA1 TRP 59 HB2 -0.35 0.06 0.02 -0.04 3.23 2.92 1uvxA1 TRP 59 HB3 -0.57 0.03 0.10 -0.04 3.23 2.74 1uvxA1 TRP 59 HD1 0.13 -0.02 -0.15 -0.04 7.22 7.15 1uvxA1 TRP 59 HE1 0.06 0.34 -0.48 -0.04 10.20 10.08 1uvxA1 TRP 59 HE3 0.13 0.13 -0.10 -0.04 7.59 7.71 1uvxA1 TRP 59 HZ2 -0.01 0.09 -0.05 -0.04 7.44 7.44 1uvxA1 TRP 59 HZ3 0.17 0.03 0.00 -0.04 7.13 7.30 1uvxA1 TRP 59 HH2 0.10 0.01 0.01 -0.04 7.19 7.27 1uvxA1 LYS 60 H -0.51 0.12 0.03 -0.55 8.42 7.50 1uvxA1 LYS 60 HA -0.41 0.24 0.72 -0.75 4.32 4.11 1uvxA1 LYS 60 HB2 -0.28 -0.03 0.00 -0.04 1.87 1.53 1uvxA1 LYS 60 HB3 -0.25 0.03 0.07 -0.04 1.79 1.60 1uvxA1 LYS 60 HG2 -0.15 0.06 -0.09 -0.04 1.46 1.23 1uvxA1 LYS 60 HG3 -0.15 -0.09 -0.26 -0.04 1.46 0.92 1uvxA1 LYS 60 HD2 -0.09 -0.01 -0.05 -0.04 1.69 1.50 1uvxA1 LYS 60 HD3 -0.10 0.02 -0.03 -0.04 1.68 1.52 1uvxA1 LYS 60 HE2 -0.06 0.01 -0.07 -0.04 2.99 2.82 1uvxA1 LYS 60 HE3 -0.05 -0.02 -0.08 -0.04 2.99 2.80 1uvxA1 GLY 61 H -2.77 -0.07 -0.11 -0.55 8.43 4.94 1uvxA1 GLY 61 HA2 -0.55 0.10 0.44 -0.51 4.01 3.49 1uvxA1 GLY 61 HA3 -1.27 -0.00 0.30 -0.51 4.01 2.53 1uvxA1 LYS 62 H 0.06 0.08 0.08 -0.55 8.42 8.08 1uvxA1 LYS 62 HA 0.00 0.11 0.53 -0.75 4.32 4.21 1uvxA1 LYS 62 HB2 0.08 0.00 -0.03 -0.04 1.87 1.89 1uvxA1 LYS 62 HB3 0.04 0.01 -0.01 -0.04 1.79 1.78 1uvxA1 LYS 62 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.43 1uvxA1 LYS 62 HG3 -0.01 -0.10 0.04 -0.04 1.46 1.35 1uvxA1 LYS 62 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1uvxA1 LYS 62 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1uvxA1 LYS 62 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 1uvxA1 LYS 62 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1uvxA1 ASP 63 H 0.11 0.12 0.13 -0.55 8.40 8.21 1uvxA1 ASP 63 HA 0.35 0.13 0.48 -0.75 4.63 4.83 1uvxA1 ASP 63 HB2 0.15 -0.01 0.11 -0.04 2.71 2.91 1uvxA1 ASP 63 HB3 0.14 0.12 0.13 -0.04 2.70 3.05 1uvxA1 MET 64 H 0.13 0.17 0.13 -0.55 8.47 8.36 1uvxA1 MET 64 HA 0.07 0.12 0.21 -0.75 4.52 4.17 1uvxA1 MET 64 HB2 0.08 -0.07 0.11 -0.04 2.15 2.23 1uvxA1 MET 64 HB3 0.09 0.06 -0.04 -0.04 2.03 2.09 1uvxA1 MET 64 HG2 -0.12 -0.01 0.09 -0.04 2.63 2.55 1uvxA1 MET 64 HG3 -0.02 0.06 0.06 -0.04 2.56 2.62 1uvxA1 MET 64 HE3 -0.27 -0.02 -0.12 -0.04 2.10 1.65 1uvxA1 ARG 65 H 0.09 0.02 -0.25 -0.55 8.46 7.77 1uvxA1 ARG 65 HA 0.07 0.39 0.32 -0.75 4.34 4.37 1uvxA1 ARG 65 HB2 0.05 -0.09 0.10 -0.04 1.90 1.91 1uvxA1 ARG 65 HB3 0.05 -0.06 0.02 -0.04 1.80 1.77 1uvxA1 ARG 65 HG2 0.02 0.00 -0.06 -0.04 1.67 1.59 1uvxA1 ARG 65 HG3 0.02 0.17 0.16 -0.04 1.67 1.98 1uvxA1 ARG 65 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 1uvxA1 ARG 65 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 1uvxA1 THR 66 H 0.06 0.05 -0.21 -0.55 8.28 7.63 1uvxA1 THR 66 HA 0.02 0.06 0.38 -0.75 4.39 4.10 1uvxA1 THR 66 HB 0.04 0.06 0.06 -0.04 4.32 4.43 1uvxA1 THR 66 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1uvxA1 ALA 67 H 0.02 0.40 -0.41 -0.55 8.40 7.85 1uvxA1 ALA 67 HA -0.09 -0.00 0.28 -0.75 4.34 3.76 1uvxA1 ALA 67 HB3 -0.25 0.01 -0.04 -0.04 1.41 1.09 1uvxA1 HIS 68 H 0.06 0.37 -0.11 -0.55 8.41 8.18 1uvxA1 HIS 68 HA -0.01 0.15 0.84 -0.75 4.63 4.85 1uvxA1 HIS 68 HB2 -0.00 0.28 0.15 -0.04 3.26 3.65 1uvxA1 HIS 68 HB3 -0.03 -0.05 0.12 -0.04 3.20 3.19 1uvxA1 HIS 68 HD2 -0.05 0.00 -0.05 -0.04 6.97 6.83 1uvxA1 HIS 68 HE1 -0.08 -0.08 -0.02 -0.04 7.75 7.52 1uvxA1 LYS 69 H 0.06 0.41 0.02 -0.55 8.42 8.35 1uvxA1 LYS 69 HA 0.04 0.08 0.21 -0.75 4.32 3.89 1uvxA1 LYS 69 HB2 -0.00 -0.04 0.13 -0.04 1.87 1.91 1uvxA1 LYS 69 HB3 0.03 0.42 0.23 -0.04 1.79 2.43 1uvxA1 LYS 69 HG2 0.03 -0.02 -0.10 -0.04 1.46 1.32 1uvxA1 LYS 69 HG3 0.02 -0.04 -0.18 -0.04 1.46 1.21 1uvxA1 LYS 69 HD2 0.02 0.03 -0.17 -0.04 1.69 1.53 1uvxA1 LYS 69 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 1uvxA1 LYS 69 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 1uvxA1 LYS 69 HE3 0.01 -0.07 -0.05 -0.04 2.99 2.84 1uvxA1 ASP 70 H 0.04 0.12 -0.39 -0.55 8.40 7.62 1uvxA1 ASP 70 HA 0.11 0.18 0.75 -0.75 4.63 4.92 1uvxA1 ASP 70 HB2 0.03 0.03 0.00 -0.04 2.71 2.73 1uvxA1 ASP 70 HB3 0.04 -0.04 0.11 -0.04 2.70 2.77 1uvxA1 LEU 71 H 0.09 0.50 -0.22 -0.55 8.37 8.19 1uvxA1 LEU 71 HA 0.08 0.00 0.56 -0.75 4.35 4.23 1uvxA1 LEU 71 HB2 0.07 0.10 0.12 -0.04 1.64 1.88 1uvxA1 LEU 71 HB3 0.20 -0.00 -0.00 -0.04 1.64 1.79 1uvxA1 LEU 71 HG 0.03 0.01 0.14 -0.04 1.64 1.77 1uvxA1 LEU 71 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.88 1uvxA1 LEU 71 HD23 0.01 -0.00 0.03 -0.04 0.89 0.88 1uvxA1 VAL 72 H 0.08 0.18 0.17 -0.55 8.24 8.11 1uvxA1 VAL 72 HA 0.03 0.01 0.59 -0.75 4.13 4.01 1uvxA1 VAL 72 HB -0.08 -0.06 0.04 -0.04 2.12 1.99 1uvxA1 VAL 72 HG13 -0.06 0.04 -0.17 -0.04 0.97 0.75 1uvxA1 VAL 72 HG23 -0.05 -0.00 -0.02 -0.04 0.95 0.84 1uvxA1 PRO 73 HA -0.06 0.02 0.39 -0.51 4.44 4.28 1uvxA1 PRO 73 HB2 0.13 0.10 -0.06 -0.04 2.28 2.42 1uvxA1 PRO 73 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 1uvxA1 PRO 73 HG2 0.02 0.02 0.07 -0.04 2.03 2.09 1uvxA1 PRO 73 HG3 -0.04 0.01 0.06 -0.04 2.03 2.01 1uvxA1 PRO 73 HD2 -0.18 0.07 0.22 -0.04 3.68 3.75 1uvxA1 PRO 73 HD3 -0.23 0.12 0.25 -0.04 3.65 3.75 1uvxA1 HIS 74 H -0.12 0.02 0.14 -0.55 8.41 7.90 1uvxA1 HIS 74 HA 0.07 0.27 0.42 -0.75 4.63 4.63 1uvxA1 HIS 74 HB2 0.07 -0.13 0.11 -0.04 3.26 3.27 1uvxA1 HIS 74 HB3 0.06 0.13 0.00 -0.04 3.20 3.34 1uvxA1 HIS 74 HD2 0.03 -0.07 0.05 -0.04 6.97 6.94 1uvxA1 HIS 74 HE1 0.03 0.02 0.05 -0.04 7.75 7.80 1uvxA1 LEU 75 H 0.12 0.20 0.16 -0.55 8.37 8.31 1uvxA1 LEU 75 HA 0.17 -0.02 0.51 -0.75 4.35 4.26 1uvxA1 LEU 75 HB2 0.03 0.09 0.13 -0.04 1.64 1.85 1uvxA1 LEU 75 HB3 0.06 -0.08 0.01 -0.04 1.64 1.59 1uvxA1 LEU 75 HG -0.07 0.13 0.06 -0.04 1.64 1.72 1uvxA1 LEU 75 HD13 -0.12 -0.00 -0.02 -0.04 0.93 0.74 1uvxA1 LEU 75 HD23 -0.71 0.01 -0.05 -0.04 0.89 0.10 1uvxA1 SER 76 H 0.68 0.01 0.24 -0.55 8.46 8.84 1uvxA1 SER 76 HA 0.06 0.34 0.84 -0.75 4.49 4.98 1uvxA1 SER 76 HB2 0.01 -0.03 0.21 -0.04 3.95 4.10 1uvxA1 SER 76 HB3 0.09 0.22 -0.01 -0.04 3.93 4.19 1uvxA1 ASP 77 H -0.01 0.25 0.16 -0.55 8.40 8.25 1uvxA1 ASP 77 HA 0.07 0.11 0.47 -0.75 4.63 4.53 1uvxA1 ASP 77 HB2 -0.01 0.03 0.11 -0.04 2.71 2.80 1uvxA1 ASP 77 HB3 0.02 0.03 0.08 -0.04 2.70 2.78 1uvxA1 VAL 78 H -0.14 0.08 -0.24 -0.55 8.24 7.40 1uvxA1 VAL 78 HA -0.06 0.14 0.57 -0.75 4.13 4.03 1uvxA1 VAL 78 HB -0.43 -0.00 0.07 -0.04 2.12 1.72 1uvxA1 VAL 78 HG13 -0.09 0.03 -0.10 -0.04 0.97 0.78 1uvxA1 VAL 78 HG23 -0.07 0.01 0.02 -0.04 0.95 0.87 1uvxA1 HIS 79 H -0.38 0.12 -0.14 -0.55 8.41 7.47 1uvxA1 HIS 79 HA 0.07 0.13 0.52 -0.75 4.63 4.60 1uvxA1 HIS 79 HB2 -0.00 0.08 0.06 -0.04 3.26 3.36 1uvxA1 HIS 79 HB3 -0.03 0.06 0.06 -0.04 3.20 3.25 1uvxA1 HIS 79 HD2 0.16 0.19 0.03 -0.04 6.97 7.30 1uvxA1 HIS 79 HE1 0.14 0.18 0.01 -0.04 7.75 8.03 1uvxA1 PHE 80 H 0.22 0.38 -0.06 -0.55 8.34 8.33 1uvxA1 PHE 80 HA 0.02 0.09 0.40 -0.75 4.62 4.37 1uvxA1 PHE 80 HB2 -0.01 0.11 0.02 -0.04 3.15 3.24 1uvxA1 PHE 80 HB3 -0.01 -0.01 0.04 -0.04 3.06 3.03 1uvxA1 PHE 80 HD2 -0.04 0.02 -0.15 -0.04 7.28 7.07 1uvxA1 PHE 80 HE2 -0.04 0.01 -0.11 -0.04 7.38 7.21 1uvxA1 PHE 80 HZ -0.02 0.20 -0.07 -0.04 7.32 7.38 1uvxA1 GLN 81 H 0.11 0.41 -0.34 -0.55 8.47 8.10 1uvxA1 GLN 81 HA 0.01 0.03 0.45 -0.75 4.36 4.10 1uvxA1 GLN 81 HB2 0.03 0.23 0.20 -0.04 2.15 2.57 1uvxA1 GLN 81 HB3 -0.00 -0.03 -0.03 -0.04 2.02 1.92 1uvxA1 GLN 81 HG2 0.09 0.03 0.07 -0.04 2.40 2.55 1uvxA1 GLN 81 HG3 0.03 -0.02 0.02 -0.04 2.39 2.38 1uvxA1 GLN 81 HE21 0.12 0.00 -0.04 -0.04 6.97 7.02 1uvxA1 GLN 81 HE22 0.21 -0.01 -0.06 -0.04 7.69 7.79 1uvxA1 ALA 82 H 0.01 0.32 -0.37 -0.55 8.40 7.83 1uvxA1 ALA 82 HA -0.12 0.03 0.46 -0.75 4.34 3.96 1uvxA1 ALA 82 HB3 0.07 0.05 0.09 -0.04 1.41 1.58 1uvxA1 VAL 83 H 0.01 0.58 -0.15 -0.55 8.24 8.13 1uvxA1 VAL 83 HA 0.20 0.03 0.33 -0.75 4.13 3.93 1uvxA1 VAL 83 HB -0.16 0.10 0.12 -0.04 2.12 2.14 1uvxA1 VAL 83 HG13 0.09 -0.01 -0.18 -0.04 0.97 0.83 1uvxA1 VAL 83 HG23 0.12 0.02 -0.00 -0.04 0.95 1.05 1uvxA1 ALA 84 H -0.21 0.54 -0.23 -0.55 8.40 7.95 1uvxA1 ALA 84 HA -0.16 0.01 0.43 -0.75 4.34 3.86 1uvxA1 ALA 84 HB3 -0.18 0.02 0.08 -0.04 1.41 1.30 1uvxA1 ARG 85 H -0.09 0.66 -0.15 -0.55 8.46 8.32 1uvxA1 ARG 85 HA -0.05 -0.03 0.38 -0.75 4.34 3.88 1uvxA1 ARG 85 HB2 -0.09 -0.04 0.11 -0.04 1.90 1.84 1uvxA1 ARG 85 HB3 -0.18 0.17 0.22 -0.04 1.80 1.97 1uvxA1 ARG 85 HG2 -0.31 0.02 -0.10 -0.04 1.67 1.24 1uvxA1 ARG 85 HG3 -0.12 -0.08 -0.21 -0.04 1.67 1.22 1uvxA1 ARG 85 HD2 -0.06 -0.03 0.01 -0.04 3.22 3.10 1uvxA1 ARG 85 HD3 -0.09 0.00 -0.01 -0.04 3.22 3.08 1uvxA1 HIS 86 H -0.00 0.52 -0.32 -0.55 8.41 8.07 1uvxA1 HIS 86 HA 0.03 0.02 0.42 -0.75 4.63 4.34 1uvxA1 HIS 86 HB2 0.10 0.11 0.12 -0.04 3.26 3.56 1uvxA1 HIS 86 HB3 -0.05 -0.01 -0.01 -0.04 3.20 3.09 1uvxA1 HIS 86 HD2 -0.04 -0.07 -0.27 -0.04 6.97 6.55 1uvxA1 HIS 86 HE1 -0.02 -0.01 -0.06 -0.04 7.75 7.62 1uvxA1 LEU 87 H 0.18 0.48 -0.16 -0.55 8.37 8.32 1uvxA1 LEU 87 HA 0.05 0.04 0.53 -0.75 4.35 4.23 1uvxA1 LEU 87 HB2 -0.47 0.03 0.09 -0.04 1.64 1.24 1uvxA1 LEU 87 HB3 -0.13 0.11 0.17 -0.04 1.64 1.74 1uvxA1 LEU 87 HG -0.16 -0.01 -0.19 -0.04 1.64 1.23 1uvxA1 LEU 87 HD13 -0.20 -0.03 -0.00 -0.04 0.93 0.65 1uvxA1 LEU 87 HD23 -0.40 -0.01 -0.06 -0.04 0.89 0.38 1uvxA1 SER 88 H -0.02 0.65 0.01 -0.55 8.46 8.56 1uvxA1 SER 88 HA -0.03 -0.02 0.41 -0.75 4.49 4.09 1uvxA1 SER 88 HB2 -0.03 0.08 0.11 -0.04 3.95 4.06 1uvxA1 SER 88 HB3 -0.02 0.08 0.13 -0.04 3.93 4.08 1uvxA1 ASP 89 H 0.02 0.69 -0.12 -0.55 8.40 8.45 1uvxA1 ASP 89 HA 0.01 -0.03 0.38 -0.75 4.63 4.24 1uvxA1 ASP 89 HB2 0.09 0.12 0.15 -0.04 2.71 3.02 1uvxA1 ASP 89 HB3 0.05 -0.03 -0.03 -0.04 2.70 2.65 1uvxA1 THR 90 H 0.08 0.46 -0.36 -0.55 8.28 7.91 1uvxA1 THR 90 HA 0.05 -0.01 0.37 -0.75 4.39 4.05 1uvxA1 THR 90 HB 0.06 0.16 0.30 -0.04 4.32 4.80 1uvxA1 THR 90 HG23 0.05 0.01 -0.10 -0.04 1.22 1.13 1uvxA1 LEU 91 H -0.01 0.69 0.00 -0.55 8.37 8.52 1uvxA1 LEU 91 HA -0.02 0.01 0.36 -0.75 4.35 3.94 1uvxA1 LEU 91 HB2 -0.03 0.09 0.10 -0.04 1.64 1.76 1uvxA1 LEU 91 HB3 -0.04 -0.07 -0.01 -0.04 1.64 1.49 1uvxA1 LEU 91 HG -0.06 0.24 0.03 -0.04 1.64 1.82 1uvxA1 LEU 91 HD13 -0.07 -0.03 -0.08 -0.04 0.93 0.72 1uvxA1 LEU 91 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.71 1uvxA1 THR 92 H -0.00 0.68 -0.13 -0.55 8.28 8.28 1uvxA1 THR 92 HA -0.01 0.03 0.41 -0.75 4.39 4.07 1uvxA1 THR 92 HB 0.00 0.14 0.15 -0.04 4.32 4.58 1uvxA1 THR 92 HG23 -0.00 -0.02 -0.13 -0.04 1.22 1.03 1uvxA1 GLU 93 H 0.01 0.53 -0.29 -0.55 8.60 8.31 1uvxA1 GLU 93 HA 0.00 0.03 0.52 -0.75 4.29 4.09 1uvxA1 GLU 93 HB2 0.02 0.19 0.17 -0.04 2.09 2.43 1uvxA1 GLU 93 HB3 0.01 -0.07 0.07 -0.04 1.99 1.95 1uvxA1 GLU 93 HG2 0.01 -0.07 0.04 -0.04 2.34 2.29 1uvxA1 GLU 93 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.24 1uvxA1 LEU 94 H -0.00 0.32 -0.37 -0.55 8.37 7.77 1uvxA1 LEU 94 HA -0.00 0.10 0.72 -0.75 4.35 4.42 1uvxA1 LEU 94 HB2 -0.01 0.02 0.11 -0.04 1.64 1.72 1uvxA1 LEU 94 HB3 -0.01 -0.06 0.13 -0.04 1.64 1.66 1uvxA1 LEU 94 HG 0.01 0.22 -0.07 -0.04 1.64 1.76 1uvxA1 LEU 94 HD13 0.01 -0.02 -0.20 -0.04 0.93 0.67 1uvxA1 LEU 94 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 1uvxA1 GLY 95 H -0.01 0.29 -0.36 -0.55 8.43 7.80 1uvxA1 GLY 95 HA2 -0.01 0.03 0.22 -0.51 4.01 3.74 1uvxA1 GLY 95 HA3 -0.01 0.05 0.34 -0.51 4.01 3.88 1uvxA1 VAL 96 H -0.02 0.36 -0.04 -0.55 8.24 8.00 1uvxA1 VAL 96 HA -0.03 0.16 0.50 -0.75 4.13 4.01 1uvxA1 VAL 96 HB -0.03 -0.05 -0.08 -0.04 2.12 1.93 1uvxA1 VAL 96 HG13 -0.04 0.03 -0.22 -0.04 0.97 0.71 1uvxA1 VAL 96 HG23 -0.04 0.02 -0.06 -0.04 0.95 0.84 1uvxA1 PRO 97 HA -0.02 0.15 0.49 -0.51 4.44 4.55 1uvxA1 PRO 97 HB2 -0.02 -0.24 0.08 -0.04 2.28 2.06 1uvxA1 PRO 97 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 1uvxA1 PRO 97 HG2 -0.02 0.05 0.11 -0.04 2.03 2.13 1uvxA1 PRO 97 HG3 -0.02 0.09 0.14 -0.04 2.03 2.20 1uvxA1 PRO 97 HD2 -0.03 0.08 0.23 -0.04 3.68 3.92 1uvxA1 PRO 97 HD3 -0.02 0.38 0.31 -0.04 3.65 4.28 1uvxA1 PRO 98 HA -0.02 0.13 0.37 -0.51 4.44 4.41 1uvxA1 PRO 98 HB2 -0.01 -0.00 0.03 -0.04 2.28 2.26 1uvxA1 PRO 98 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1uvxA1 PRO 98 HG2 -0.01 0.05 0.10 -0.04 2.03 2.12 1uvxA1 PRO 98 HG3 -0.01 0.12 0.11 -0.04 2.03 2.21 1uvxA1 PRO 98 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 1uvxA1 PRO 98 HD3 -0.01 0.24 0.25 -0.04 3.65 4.09 1uvxA1 GLU 99 H -0.02 0.16 -0.20 -0.55 8.60 8.01 1uvxA1 GLU 99 HA -0.02 0.09 0.43 -0.75 4.29 4.04 1uvxA1 GLU 99 HB2 -0.02 0.04 0.05 -0.04 2.09 2.12 1uvxA1 GLU 99 HB3 -0.01 0.03 0.08 -0.04 1.99 2.04 1uvxA1 GLU 99 HG2 -0.02 0.00 -0.14 -0.04 2.34 2.14 1uvxA1 GLU 99 HG3 -0.02 0.05 -0.07 -0.04 2.34 2.26 1uvxA1 ASP 100 H -0.02 0.23 -0.36 -0.55 8.40 7.70 1uvxA1 ASP 100 HA -0.03 0.05 0.52 -0.75 4.63 4.41 1uvxA1 ASP 100 HB2 -0.03 0.23 0.05 -0.04 2.71 2.92 1uvxA1 ASP 100 HB3 -0.04 -0.00 -0.06 -0.04 2.70 2.55 1uvxA1 ILE 101 H -0.03 0.44 -0.22 -0.55 8.25 7.89 1uvxA1 ILE 101 HA -0.04 0.02 0.43 -0.75 4.18 3.84 1uvxA1 ILE 101 HB -0.02 0.15 0.09 -0.04 1.89 2.06 1uvxA1 ILE 101 HG12 -0.03 -0.07 -0.12 -0.04 1.49 1.22 1uvxA1 ILE 101 HG13 -0.03 0.25 -0.24 -0.04 1.21 1.16 1uvxA1 ILE 101 HG23 -0.03 -0.01 -0.03 -0.04 0.93 0.81 1uvxA1 ILE 101 HD13 -0.02 0.02 -0.12 -0.04 0.88 0.73 1uvxA1 THR 102 H -0.02 0.37 -0.36 -0.55 8.28 7.72 1uvxA1 THR 102 HA -0.02 0.03 0.42 -0.75 4.39 4.06 1uvxA1 THR 102 HB -0.02 0.26 0.19 -0.04 4.32 4.70 1uvxA1 THR 102 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.06 1uvxA1 ASP 103 H -0.03 0.36 -0.20 -0.55 8.40 7.98 1uvxA1 ASP 103 HA -0.03 0.05 0.46 -0.75 4.63 4.35 1uvxA1 ASP 103 HB2 -0.03 0.10 0.15 -0.04 2.71 2.89 1uvxA1 ASP 103 HB3 -0.04 -0.03 0.04 -0.04 2.70 2.63 1uvxA1 ALA 104 H -0.04 0.52 -0.15 -0.55 8.40 8.18 1uvxA1 ALA 104 HA -0.07 0.04 0.45 -0.75 4.34 4.01 1uvxA1 ALA 104 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 1uvxA1 MET 105 H -0.04 0.59 -0.21 -0.55 8.47 8.25 1uvxA1 MET 105 HA -0.05 0.01 0.46 -0.75 4.52 4.18 1uvxA1 MET 105 HB2 -0.03 0.15 0.15 -0.04 2.15 2.38 1uvxA1 MET 105 HB3 -0.02 -0.07 -0.00 -0.04 2.03 1.90 1uvxA1 MET 105 HG2 -0.04 0.33 0.09 -0.04 2.63 2.97 1uvxA1 MET 105 HG3 -0.03 -0.06 -0.01 -0.04 2.56 2.43 1uvxA1 MET 105 HE3 -0.06 0.01 -0.03 -0.04 2.10 1.98 1uvxA1 ALA 106 H -0.03 0.42 -0.32 -0.55 8.40 7.93 1uvxA1 ALA 106 HA 0.00 -0.00 0.41 -0.75 4.34 3.99 1uvxA1 ALA 106 HB3 -0.02 0.06 0.11 -0.04 1.41 1.52 1uvxA1 VAL 107 H -0.04 0.39 -0.28 -0.55 8.24 7.77 1uvxA1 VAL 107 HA -0.04 0.05 0.45 -0.75 4.13 3.83 1uvxA1 VAL 107 HB -0.07 0.11 0.14 -0.04 2.12 2.26 1uvxA1 VAL 107 HG13 -0.13 -0.01 -0.21 -0.04 0.97 0.57 1uvxA1 VAL 107 HG23 -0.08 0.05 0.05 -0.04 0.95 0.93 1uvxA1 VAL 108 H -0.03 0.48 -0.16 -0.55 8.24 7.97 1uvxA1 VAL 108 HA 0.03 0.03 0.42 -0.75 4.13 3.85 1uvxA1 VAL 108 HB -0.06 0.11 0.14 -0.04 2.12 2.27 1uvxA1 VAL 108 HG13 -0.15 -0.02 -0.12 -0.04 0.97 0.64 1uvxA1 VAL 108 HG23 -0.11 0.07 0.02 -0.04 0.95 0.89 1uvxA1 ALA 109 H 0.05 0.62 -0.17 -0.55 8.40 8.35 1uvxA1 ALA 109 HA 0.35 -0.00 0.41 -0.75 4.34 4.35 1uvxA1 ALA 109 HB3 0.08 0.02 0.09 -0.04 1.41 1.55 1uvxA1 SER 110 H 0.04 0.43 -0.42 -0.55 8.46 7.96 1uvxA1 SER 110 HA 0.01 0.00 0.41 -0.75 4.49 4.16 1uvxA1 SER 110 HB2 0.00 -0.08 0.15 -0.04 3.95 3.98 1uvxA1 SER 110 HB3 0.00 0.22 0.19 -0.04 3.93 4.31 1uvxA1 THR 111 H 0.12 0.40 -0.79 -0.55 8.28 7.47 1uvxA1 THR 111 HA 0.07 0.10 0.81 -0.75 4.39 4.62 1uvxA1 THR 111 HB 0.14 -0.14 0.13 -0.04 4.32 4.41 1uvxA1 THR 111 HG23 0.15 0.04 -0.03 -0.04 1.22 1.34 1uvxA1 ARG 112 H -0.04 0.55 -0.19 -0.55 8.46 8.23 1uvxA1 ARG 112 HA -0.77 0.04 0.30 -0.75 4.34 3.16 1uvxA1 ARG 112 HB2 -0.56 0.07 0.15 -0.04 1.90 1.51 1uvxA1 ARG 112 HB3 -0.22 0.02 0.15 -0.04 1.80 1.71 1uvxA1 ARG 112 HG2 -0.31 -0.00 -0.30 -0.04 1.67 1.03 1uvxA1 ARG 112 HG3 -0.79 -0.05 -0.09 -0.04 1.67 0.70 1uvxA1 ARG 112 HD2 -0.35 -0.01 -0.02 -0.04 3.22 2.80 1uvxA1 ARG 112 HD3 -0.18 0.03 -0.02 -0.04 3.22 3.01 1uvxA1 THR 113 H -0.11 0.18 -0.14 -0.55 8.28 7.67 1uvxA1 THR 113 HA -0.11 0.07 0.15 -0.75 4.39 3.75 1uvxA1 THR 113 HB -0.04 -0.03 0.03 -0.04 4.32 4.24 1uvxA1 THR 113 HG23 -0.03 0.02 -0.23 -0.04 1.22 0.93 1uvxA1 GLU 114 H -0.02 0.11 -0.26 -0.55 8.60 7.88 1uvxA1 GLU 114 HA 0.00 0.12 0.49 -0.75 4.29 4.15 1uvxA1 GLU 114 HB2 0.04 0.07 0.10 -0.04 2.09 2.26 1uvxA1 GLU 114 HB3 0.05 -0.20 0.00 -0.04 1.99 1.80 1uvxA1 GLU 114 HG2 0.03 0.04 0.03 -0.04 2.34 2.39 1uvxA1 GLU 114 HG3 0.06 -0.01 0.04 -0.04 2.34 2.38 1uvxA1 VAL 115 H -0.01 0.51 -0.06 -0.55 8.24 8.12 1uvxA1 VAL 115 HA 0.06 0.02 0.17 -0.75 4.13 3.62 1uvxA1 VAL 115 HB -0.01 0.14 0.08 -0.04 2.12 2.30 1uvxA1 VAL 115 HG13 -0.23 -0.01 -0.17 -0.04 0.97 0.51 1uvxA1 VAL 115 HG23 0.01 -0.02 0.04 -0.04 0.95 0.93 1uvxA1 LEU 116 H -0.10 0.48 -0.44 -0.55 8.37 7.76 1uvxA1 LEU 116 HA -0.03 0.10 0.51 -0.75 4.35 4.18 1uvxA1 LEU 116 HB2 -0.15 0.09 -0.06 -0.04 1.64 1.48 1uvxA1 LEU 116 HB3 -0.08 -0.01 -0.01 -0.04 1.64 1.50 1uvxA1 LEU 116 HG -0.32 0.01 -0.11 -0.04 1.64 1.17 1uvxA1 LEU 116 HD13 -0.16 -0.05 -0.21 -0.04 0.93 0.47 1uvxA1 LEU 116 HD23 0.05 0.03 -0.30 -0.04 0.89 0.63 1uvxA1 ASN 117 H -0.02 0.47 -0.45 -0.55 8.53 7.98 1uvxA1 ASN 117 HA -0.02 -0.05 0.38 -0.75 4.76 4.31 1uvxA1 ASN 117 HB2 -0.01 -0.02 -0.04 -0.04 2.88 2.77 1uvxA1 ASN 117 HB3 -0.07 0.17 -0.07 -0.04 2.79 2.78 1uvxA1 ASN 117 HD21 -0.09 -0.08 0.06 -0.04 7.03 6.88 1uvxA1 ASN 117 HD22 -0.17 0.10 0.12 -0.04 7.74 7.75 1uvxA1 MET 118 H -0.04 0.53 -0.00 -0.55 8.47 8.41 1uvxA1 MET 118 HA -0.04 0.19 0.75 -0.75 4.52 4.67 1uvxA1 MET 118 HB2 -0.07 -0.03 0.01 -0.04 2.15 2.02 1uvxA1 MET 118 HB3 -0.05 0.03 -0.02 -0.04 2.03 1.95 1uvxA1 MET 118 HG2 -0.05 -0.00 -0.01 -0.04 2.63 2.54 1uvxA1 MET 118 HG3 -0.06 0.16 -0.24 -0.04 2.56 2.38 1uvxA1 MET 118 HE3 -0.06 0.00 -0.04 -0.04 2.10 1.96 1uvxA1 PRO 119 HA -0.02 0.06 0.40 -0.51 4.44 4.38 1uvxA1 PRO 119 HB2 -0.02 -0.06 0.07 -0.04 2.28 2.23 1uvxA1 PRO 119 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 1uvxA1 PRO 119 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 1uvxA1 PRO 119 HG3 -0.02 0.09 0.09 -0.04 2.03 2.14 1uvxA1 PRO 119 HD2 -0.03 0.07 0.20 -0.04 3.68 3.87 1uvxA1 PRO 119 HD3 -0.03 0.24 0.25 -0.04 3.65 4.07 1uvxA1 GLN 120 H -0.01 0.16 -0.13 -0.55 8.47 7.95 1uvxA1 GLN 120 HA -0.01 0.11 0.37 -0.75 4.36 4.07 1uvxA1 GLN 120 HB2 -0.00 -0.02 0.01 -0.04 2.15 2.10 1uvxA1 GLN 120 HB3 -0.00 0.03 0.15 -0.04 2.02 2.16 1uvxA1 GLN 120 HG2 -0.00 -0.02 -0.00 -0.04 2.40 2.33 1uvxA1 GLN 120 HG3 -0.01 0.10 -0.07 -0.04 2.39 2.37 1uvxA1 GLN 120 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.93 1uvxA1 GLN 120 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.62 1uvxA1 GLN 121 H -0.01 -0.03 -1.19 -0.55 8.47 6.70 1uvxA1 GLN 121 HA -0.01 -0.01 -0.06 -0.75 4.36 3.53 1uvxA1 GLN 121 HB2 -0.01 -0.01 -0.24 -0.04 2.15 1.85 1uvxA1 GLN 121 HB3 -0.01 0.05 -0.56 -0.04 2.02 1.46 1uvxA1 GLN 121 HG2 -0.01 0.02 -0.13 -0.04 2.40 2.25 1uvxA1 GLN 121 HG3 -0.01 -0.01 -0.10 -0.04 2.39 2.23 1uvxA1 GLN 121 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1uvxA1 GLN 121 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60