============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 10 1.000 2.956 -11.425 9.188 -99.200 -91.000 TYR 17 0.840 -0.401 0.422 -10.984 -99.200 -91.000 HIS 23 0.900 -6.007 11.536 6.177 -99.200 -91.000 PHE 29 1.000 2.007 2.106 -0.967 -99.200 -91.000 PHE 35 1.000 2.095 -1.718 1.222 -99.200 -91.000 HIS 39 0.900 -5.294 -5.421 9.057 -99.200 -91.000 TRP 46 1.040 -9.782 3.573 0.872 -99.200 -91.000 TRP6 46 1.020 -7.830 4.497 -0.052 -99.200 -91.000 TYR 62 0.840 -1.545 3.298 -6.716 -99.200 -91.000 PHE 65 1.000 -4.799 -8.681 -0.072 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugvA14 GLY 1 HA2 0.00 -0.04 0.14 -0.51 4.01 3.60 1ugvA14 GLY 1 HA3 0.00 -0.06 0.21 -0.51 4.01 3.65 1ugvA14 SER 2 H -0.00 0.27 0.14 -0.55 8.46 8.33 1ugvA14 SER 2 HA -0.00 0.07 0.44 -0.75 4.49 4.25 1ugvA14 SER 2 HB2 0.00 0.14 -0.25 -0.04 3.95 3.80 1ugvA14 SER 2 HB3 -0.00 -0.02 -0.13 -0.04 3.93 3.74 1ugvA14 SER 3 H -0.00 0.09 0.10 -0.55 8.46 8.10 1ugvA14 SER 3 HA -0.00 0.14 0.51 -0.75 4.49 4.39 1ugvA14 SER 3 HB2 -0.00 -0.00 0.10 -0.04 3.95 4.00 1ugvA14 SER 3 HB3 -0.00 -0.00 0.04 -0.04 3.93 3.93 1ugvA14 GLY 4 H -0.00 0.08 0.13 -0.55 8.43 8.09 1ugvA14 GLY 4 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 1ugvA14 GLY 4 HA3 -0.00 0.02 0.39 -0.51 4.01 3.90 1ugvA14 SER 5 H -0.01 0.23 0.13 -0.55 8.46 8.27 1ugvA14 SER 5 HA -0.01 0.09 0.53 -0.75 4.49 4.36 1ugvA14 SER 5 HB2 -0.01 0.10 -0.13 -0.04 3.95 3.87 1ugvA14 SER 5 HB3 -0.01 -0.04 -0.08 -0.04 3.93 3.76 1ugvA14 SER 6 H -0.00 0.14 0.07 -0.55 8.46 8.12 1ugvA14 SER 6 HA -0.00 0.04 0.34 -0.75 4.49 4.11 1ugvA14 SER 6 HB2 0.00 -0.03 0.13 -0.04 3.95 4.01 1ugvA14 SER 6 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 1ugvA14 GLY 7 H -0.01 0.19 -0.10 -0.55 8.43 7.96 1ugvA14 GLY 7 HA2 -0.01 0.13 0.48 -0.51 4.01 4.10 1ugvA14 GLY 7 HA3 -0.00 0.04 0.29 -0.51 4.01 3.82 1ugvA14 THR 8 H -0.01 0.12 0.16 -0.55 8.28 8.00 1ugvA14 THR 8 HA -0.04 0.15 0.80 -0.75 4.39 4.54 1ugvA14 THR 8 HB -0.02 -0.06 0.09 -0.04 4.32 4.29 1ugvA14 THR 8 HG23 -0.01 0.06 -0.02 -0.04 1.22 1.21 1ugvA14 PRO 9 HA -0.02 0.09 0.48 -0.51 4.44 4.48 1ugvA14 PRO 9 HB2 -0.63 -0.09 0.22 -0.04 2.28 1.73 1ugvA14 PRO 9 HB3 -0.12 0.01 0.14 -0.04 2.02 2.00 1ugvA14 PRO 9 HG2 -0.35 0.07 0.07 -0.04 2.03 1.78 1ugvA14 PRO 9 HG3 -0.17 0.01 0.10 -0.04 2.03 1.94 1ugvA14 PRO 9 HD2 -0.12 0.11 0.19 -0.04 3.68 3.81 1ugvA14 PRO 9 HD3 -0.08 0.16 0.28 -0.04 3.65 3.96 1ugvA14 PHE 10 H -0.09 0.02 0.16 -0.55 8.34 7.87 1ugvA14 PHE 10 HA 0.05 0.12 0.44 -0.75 4.62 4.48 1ugvA14 PHE 10 HB2 0.04 -0.07 0.29 -0.04 3.15 3.37 1ugvA14 PHE 10 HB3 0.04 0.03 0.18 -0.04 3.06 3.27 1ugvA14 PHE 10 HD2 0.03 0.17 0.01 -0.04 7.28 7.44 1ugvA14 PHE 10 HE2 0.01 0.02 0.02 -0.04 7.38 7.39 1ugvA14 PHE 10 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 1ugvA14 ARG 11 H 0.31 0.11 0.25 -0.55 8.46 8.58 1ugvA14 ARG 11 HA 0.09 0.32 1.00 -0.75 4.34 5.00 1ugvA14 ARG 11 HB2 0.19 0.04 0.09 -0.04 1.90 2.19 1ugvA14 ARG 11 HB3 0.26 -0.04 0.00 -0.04 1.80 1.98 1ugvA14 ARG 11 HG2 0.16 0.05 0.11 -0.04 1.67 1.94 1ugvA14 ARG 11 HG3 0.08 0.12 0.04 -0.04 1.67 1.86 1ugvA14 ARG 11 HD2 0.11 -0.02 -0.02 -0.04 3.22 3.24 1ugvA14 ARG 11 HD3 0.06 -0.02 -0.03 -0.04 3.22 3.18 1ugvA14 LYS 12 H 0.14 0.33 0.26 -0.55 8.42 8.60 1ugvA14 LYS 12 HA 0.11 0.16 0.80 -0.75 4.32 4.63 1ugvA14 LYS 12 HB2 0.08 -0.02 0.03 -0.04 1.87 1.92 1ugvA14 LYS 12 HB3 0.07 0.09 0.06 -0.04 1.79 1.96 1ugvA14 LYS 12 HG2 0.20 0.11 0.20 -0.04 1.46 1.92 1ugvA14 LYS 12 HG3 0.33 -0.04 -0.65 -0.04 1.46 1.06 1ugvA14 LYS 12 HD2 0.10 0.02 -0.07 -0.04 1.69 1.70 1ugvA14 LYS 12 HD3 0.29 -0.05 -0.06 -0.04 1.68 1.82 1ugvA14 LYS 12 HE2 0.03 -0.02 -0.13 -0.04 2.99 2.83 1ugvA14 LYS 12 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 1ugvA14 ALA 13 H 0.05 0.32 0.19 -0.55 8.40 8.42 1ugvA14 ALA 13 HA -0.10 0.18 0.81 -0.75 4.34 4.48 1ugvA14 ALA 13 HB3 -0.43 -0.00 -0.18 -0.04 1.41 0.76 1ugvA14 LYS 14 H -0.04 0.26 -0.05 -0.55 8.42 8.04 1ugvA14 LYS 14 HA -0.05 0.40 0.95 -0.75 4.32 4.88 1ugvA14 LYS 14 HB2 -0.04 0.01 -0.17 -0.04 1.87 1.63 1ugvA14 LYS 14 HB3 -0.03 0.09 0.03 -0.04 1.79 1.84 1ugvA14 LYS 14 HG2 -0.06 0.06 -0.52 -0.04 1.46 0.90 1ugvA14 LYS 14 HG3 -0.07 0.02 -0.34 -0.04 1.46 1.02 1ugvA14 LYS 14 HD2 -0.05 -0.01 -0.04 -0.04 1.69 1.55 1ugvA14 LYS 14 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.52 1ugvA14 LYS 14 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.84 1ugvA14 LYS 14 HE3 -0.04 0.01 -0.08 -0.04 2.99 2.84 1ugvA14 ALA 15 H -0.08 0.71 0.14 -0.55 8.40 8.63 1ugvA14 ALA 15 HA 0.14 0.22 0.66 -0.75 4.34 4.60 1ugvA14 ALA 15 HB3 0.14 0.01 -0.04 -0.04 1.41 1.48 1ugvA14 LEU 16 H -0.00 0.59 0.01 -0.55 8.37 8.42 1ugvA14 LEU 16 HA -0.28 0.09 0.48 -0.75 4.35 3.89 1ugvA14 LEU 16 HB2 -0.21 -0.02 -0.05 -0.04 1.64 1.31 1ugvA14 LEU 16 HB3 -0.75 -0.01 -0.05 -0.04 1.64 0.79 1ugvA14 LEU 16 HG -0.05 -0.06 -0.49 -0.04 1.64 1.00 1ugvA14 LEU 16 HD13 0.06 -0.01 -0.15 -0.04 0.93 0.78 1ugvA14 LEU 16 HD23 -0.12 0.00 -0.14 -0.04 0.89 0.60 1ugvA14 TYR 17 H -0.26 0.23 0.10 -0.55 8.29 7.81 1ugvA14 TYR 17 HA -0.14 0.16 0.91 -0.75 4.56 4.73 1ugvA14 TYR 17 HB2 -1.76 0.02 -0.01 -0.04 3.06 1.27 1ugvA14 TYR 17 HB3 -0.30 0.04 0.07 -0.04 2.98 2.75 1ugvA14 TYR 17 HD2 -0.40 -0.01 0.03 -0.04 7.15 6.72 1ugvA14 TYR 17 HE2 -0.07 0.02 -0.03 -0.04 6.85 6.73 1ugvA14 ALA 18 H 0.10 0.14 0.18 -0.55 8.40 8.27 1ugvA14 ALA 18 HA 0.17 0.06 0.51 -0.75 4.34 4.32 1ugvA14 ALA 18 HB3 0.07 -0.02 0.20 -0.04 1.41 1.62 1ugvA14 CYS 19 H -0.18 0.40 0.33 -0.55 8.50 8.50 1ugvA14 CYS 19 HA 0.05 0.17 0.86 -0.75 4.58 4.91 1ugvA14 CYS 19 HB2 0.21 0.07 -0.13 -0.04 2.97 3.08 1ugvA14 CYS 19 HB3 -0.38 0.01 -0.03 -0.04 2.97 2.53 1ugvA14 LYS 20 H -0.08 0.23 0.09 -0.55 8.42 8.11 1ugvA14 LYS 20 HA -0.11 0.07 1.00 -0.75 4.32 4.53 1ugvA14 LYS 20 HB2 -0.03 -0.02 -0.13 -0.04 1.87 1.65 1ugvA14 LYS 20 HB3 -0.03 0.03 0.06 -0.04 1.79 1.81 1ugvA14 LYS 20 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.40 1ugvA14 LYS 20 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.37 1ugvA14 LYS 20 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.55 1ugvA14 LYS 20 HD3 -0.02 0.19 -0.10 -0.04 1.68 1.71 1ugvA14 LYS 20 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1ugvA14 LYS 20 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1ugvA14 ALA 21 H -0.06 0.11 -0.16 -0.55 8.40 7.74 1ugvA14 ALA 21 HA -0.03 -0.04 0.19 -0.75 4.34 3.71 1ugvA14 ALA 21 HB3 -0.03 -0.00 -0.30 -0.04 1.41 1.03 1ugvA14 GLU 22 H -0.00 0.01 0.10 -0.55 8.60 8.17 1ugvA14 GLU 22 HA -0.00 0.27 0.86 -0.75 4.29 4.67 1ugvA14 GLU 22 HB2 0.00 -0.05 0.08 -0.04 2.09 2.07 1ugvA14 GLU 22 HB3 0.01 -0.01 0.22 -0.04 1.99 2.16 1ugvA14 GLU 22 HG2 -0.01 0.10 0.03 -0.04 2.34 2.42 1ugvA14 GLU 22 HG3 -0.01 0.13 -0.07 -0.04 2.34 2.34 1ugvA14 HIS 23 H -0.00 0.01 -0.16 -0.55 8.41 7.71 1ugvA14 HIS 23 HA -0.05 0.27 0.80 -0.75 4.63 4.89 1ugvA14 HIS 23 HB2 -0.08 0.16 0.03 -0.04 3.26 3.33 1ugvA14 HIS 23 HB3 -0.11 -0.14 0.04 -0.04 3.20 2.95 1ugvA14 HIS 23 HD2 -0.18 0.01 0.08 -0.04 6.97 6.83 1ugvA14 HIS 23 HE1 -0.06 0.09 -0.04 -0.04 7.75 7.69 1ugvA14 ASP 24 H -0.55 -0.12 0.09 -0.55 8.40 7.28 1ugvA14 ASP 24 HA -0.24 0.14 0.37 -0.75 4.63 4.15 1ugvA14 ASP 24 HB2 -0.56 0.02 -0.42 -0.04 2.71 1.71 1ugvA14 ASP 24 HB3 -0.48 -0.01 -0.00 -0.04 2.70 2.16 1ugvA14 SER 25 H -1.24 0.10 0.16 -0.55 8.46 6.94 1ugvA14 SER 25 HA -0.13 0.20 0.49 -0.75 4.49 4.29 1ugvA14 SER 25 HB2 0.05 0.03 0.15 -0.04 3.95 4.15 1ugvA14 SER 25 HB3 0.01 -0.05 0.08 -0.04 3.93 3.93 1ugvA14 GLU 26 H -0.15 -0.25 -0.12 -0.55 8.60 7.53 1ugvA14 GLU 26 HA -0.02 0.17 0.53 -0.75 4.29 4.22 1ugvA14 GLU 26 HB2 -0.04 -0.27 0.06 -0.04 2.09 1.80 1ugvA14 GLU 26 HB3 0.01 0.15 0.04 -0.04 1.99 2.16 1ugvA14 GLU 26 HG2 -0.23 0.02 -0.04 -0.04 2.34 2.06 1ugvA14 GLU 26 HG3 -0.14 -0.07 0.02 -0.04 2.34 2.10 1ugvA14 LEU 27 H 0.15 0.36 0.26 -0.55 8.37 8.59 1ugvA14 LEU 27 HA 0.08 0.24 0.92 -0.75 4.35 4.85 1ugvA14 LEU 27 HB2 0.38 -0.04 -0.08 -0.04 1.64 1.86 1ugvA14 LEU 27 HB3 0.26 0.05 0.01 -0.04 1.64 1.92 1ugvA14 LEU 27 HG 0.08 -0.07 -0.28 -0.04 1.64 1.33 1ugvA14 LEU 27 HD13 0.10 -0.02 -0.18 -0.04 0.93 0.79 1ugvA14 LEU 27 HD23 0.06 0.06 -0.33 -0.04 0.89 0.63 1ugvA14 SER 28 H 0.11 0.27 0.18 -0.55 8.46 8.47 1ugvA14 SER 28 HA -0.24 0.22 1.03 -0.75 4.49 4.75 1ugvA14 SER 28 HB2 0.01 0.05 0.14 -0.04 3.95 4.11 1ugvA14 SER 28 HB3 -0.05 0.14 0.22 -0.04 3.93 4.19 1ugvA14 PHE 29 H -0.53 0.57 0.37 -0.55 8.34 8.20 1ugvA14 PHE 29 HA 0.03 0.13 0.58 -0.75 4.62 4.60 1ugvA14 PHE 29 HB2 -0.05 -0.04 0.08 -0.04 3.15 3.10 1ugvA14 PHE 29 HB3 0.02 0.11 -0.12 -0.04 3.06 3.03 1ugvA14 PHE 29 HD2 0.26 0.00 -0.51 -0.04 7.28 7.00 1ugvA14 PHE 29 HE2 0.30 0.08 -0.08 -0.04 7.38 7.65 1ugvA14 PHE 29 HZ 0.25 -0.03 -0.05 -0.04 7.32 7.44 1ugvA14 THR 30 H 0.19 0.21 0.16 -0.55 8.28 8.28 1ugvA14 THR 30 HA 0.12 0.08 0.99 -0.75 4.39 4.82 1ugvA14 THR 30 HB 0.04 0.05 0.05 -0.04 4.32 4.42 1ugvA14 THR 30 HG23 0.04 -0.02 -0.20 -0.04 1.22 1.00 1ugvA14 ALA 31 H 0.08 0.04 0.01 -0.55 8.40 7.98 1ugvA14 ALA 31 HA 0.04 0.07 -0.12 -0.75 4.34 3.58 1ugvA14 ALA 31 HB3 -0.05 0.06 -0.06 -0.04 1.41 1.32 1ugvA14 GLY 32 H -0.04 0.86 0.21 -0.55 8.43 8.91 1ugvA14 GLY 32 HA2 -0.06 0.00 0.30 -0.51 4.01 3.74 1ugvA14 GLY 32 HA3 -0.05 0.12 0.68 -0.51 4.01 4.25 1ugvA14 THR 33 H -0.06 0.48 -0.09 -0.55 8.28 8.07 1ugvA14 THR 33 HA -0.18 0.03 0.50 -0.75 4.39 3.98 1ugvA14 THR 33 HB -0.17 -0.01 0.14 -0.04 4.32 4.24 1ugvA14 THR 33 HG23 -0.65 0.00 -0.13 -0.04 1.22 0.40 1ugvA14 VAL 34 H -0.22 0.15 0.25 -0.55 8.24 7.87 1ugvA14 VAL 34 HA -0.18 0.29 0.98 -0.75 4.13 4.47 1ugvA14 VAL 34 HB -0.09 -0.05 0.17 -0.04 2.12 2.11 1ugvA14 VAL 34 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 1ugvA14 VAL 34 HG23 -0.06 0.01 -0.08 -0.04 0.95 0.77 1ugvA14 PHE 35 H 0.06 0.80 0.37 -0.55 8.34 9.02 1ugvA14 PHE 35 HA -0.10 0.15 0.70 -0.75 4.62 4.61 1ugvA14 PHE 35 HB2 -0.17 -0.18 0.01 -0.04 3.15 2.77 1ugvA14 PHE 35 HB3 -0.15 0.03 -0.11 -0.04 3.06 2.79 1ugvA14 PHE 35 HD2 -0.21 0.05 -0.26 -0.04 7.28 6.82 1ugvA14 PHE 35 HE2 -0.46 -0.01 -0.21 -0.04 7.38 6.66 1ugvA14 PHE 35 HZ -3.78 -0.00 -0.17 -0.04 7.32 3.33 1ugvA14 ASP 36 H 0.04 0.48 0.29 -0.55 8.40 8.66 1ugvA14 ASP 36 HA 0.06 0.15 0.82 -0.75 4.63 4.91 1ugvA14 ASP 36 HB2 -0.06 0.13 0.26 -0.04 2.71 3.00 1ugvA14 ASP 36 HB3 -0.22 -0.00 0.01 -0.04 2.70 2.44 1ugvA14 ASN 37 H -0.10 0.16 0.19 -0.55 8.53 8.23 1ugvA14 ASN 37 HA 0.07 0.01 0.52 -0.75 4.76 4.61 1ugvA14 ASN 37 HB2 -0.64 -0.07 -0.04 -0.04 2.88 2.09 1ugvA14 ASN 37 HB3 -0.24 0.06 0.19 -0.04 2.79 2.76 1ugvA14 ASN 37 HD21 -0.03 0.08 -0.28 -0.04 7.03 6.77 1ugvA14 ASN 37 HD22 0.16 -0.00 -0.04 -0.04 7.74 7.81 1ugvA14 VAL 38 H 0.10 0.24 -0.03 -0.55 8.24 7.99 1ugvA14 VAL 38 HA -0.23 0.23 0.73 -0.75 4.13 4.11 1ugvA14 VAL 38 HB 0.02 -0.04 -0.30 -0.04 2.12 1.75 1ugvA14 VAL 38 HG13 -0.27 -0.00 -0.27 -0.04 0.97 0.39 1ugvA14 VAL 38 HG23 -0.09 -0.01 -0.34 -0.04 0.95 0.47 1ugvA14 HIS 39 H -0.09 0.20 0.04 -0.55 8.41 8.01 1ugvA14 HIS 39 HA 0.18 0.07 0.39 -0.75 4.63 4.52 1ugvA14 HIS 39 HB2 0.07 0.06 0.07 -0.04 3.26 3.42 1ugvA14 HIS 39 HB3 0.09 0.15 -0.02 -0.04 3.20 3.38 1ugvA14 HIS 39 HD2 0.05 -0.34 -0.29 -0.04 6.97 6.34 1ugvA14 HIS 39 HE1 0.01 -0.07 -0.08 -0.04 7.75 7.57 1ugvA14 PRO 40 HA 0.18 -0.02 0.70 -0.51 4.44 4.79 1ugvA14 PRO 40 HB2 0.09 0.16 0.12 -0.04 2.28 2.61 1ugvA14 PRO 40 HB3 0.12 -0.06 0.10 -0.04 2.02 2.13 1ugvA14 PRO 40 HG2 0.06 0.08 0.15 -0.04 2.03 2.27 1ugvA14 PRO 40 HG3 0.07 0.01 0.09 -0.04 2.03 2.16 1ugvA14 PRO 40 HD2 0.15 0.15 0.20 -0.04 3.68 4.13 1ugvA14 PRO 40 HD3 0.19 0.09 0.18 -0.04 3.65 4.07 1ugvA14 SER 41 H 0.19 0.19 0.47 -0.55 8.46 8.77 1ugvA14 SER 41 HA 0.11 0.08 0.29 -0.75 4.49 4.22 1ugvA14 SER 41 HB2 0.17 -0.01 -0.21 -0.04 3.95 3.86 1ugvA14 SER 41 HB3 0.15 -0.14 0.04 -0.04 3.93 3.93 1ugvA14 GLN 42 H 0.06 0.05 0.13 -0.55 8.47 8.16 1ugvA14 GLN 42 HA 0.04 0.24 0.68 -0.75 4.36 4.56 1ugvA14 GLN 42 HB2 0.02 -0.06 0.10 -0.04 2.15 2.17 1ugvA14 GLN 42 HB3 0.02 0.00 0.01 -0.04 2.02 2.00 1ugvA14 GLN 42 HG2 0.00 0.06 -0.03 -0.04 2.40 2.38 1ugvA14 GLN 42 HG3 0.00 -0.02 0.01 -0.04 2.39 2.34 1ugvA14 GLN 42 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 1ugvA14 GLN 42 HE22 0.00 -0.01 0.01 -0.04 7.69 7.66 1ugvA14 GLU 43 H 0.11 -0.06 -0.13 -0.55 8.60 7.97 1ugvA14 GLU 43 HA 0.10 0.22 0.69 -0.75 4.29 4.54 1ugvA14 GLU 43 HB2 0.13 -0.10 -0.02 -0.04 2.09 2.06 1ugvA14 GLU 43 HB3 0.28 0.13 -0.06 -0.04 1.99 2.29 1ugvA14 GLU 43 HG2 -0.18 -0.03 -0.04 -0.04 2.34 2.04 1ugvA14 GLU 43 HG3 -0.02 0.07 -0.02 -0.04 2.34 2.33 1ugvA14 PRO 44 HA 0.10 0.08 0.53 -0.51 4.44 4.64 1ugvA14 PRO 44 HB2 0.07 0.02 -0.01 -0.04 2.28 2.32 1ugvA14 PRO 44 HB3 0.07 0.06 0.07 -0.04 2.02 2.17 1ugvA14 PRO 44 HG2 0.14 0.02 0.09 -0.04 2.03 2.24 1ugvA14 PRO 44 HG3 0.08 0.06 0.08 -0.04 2.03 2.21 1ugvA14 PRO 44 HD2 0.24 0.06 0.16 -0.04 3.68 4.10 1ugvA14 PRO 44 HD3 0.11 0.19 0.22 -0.04 3.65 4.14 1ugvA14 GLY 45 H 0.03 0.18 0.17 -0.55 8.43 8.26 1ugvA14 GLY 45 HA2 -0.08 0.01 0.31 -0.51 4.01 3.74 1ugvA14 GLY 45 HA3 -0.22 0.07 0.42 -0.51 4.01 3.77 1ugvA14 TRP 46 H 0.16 0.35 -0.19 -0.55 7.97 7.74 1ugvA14 TRP 46 HA 0.02 0.17 0.94 -0.75 4.62 5.00 1ugvA14 TRP 46 HB2 0.02 -0.03 -0.23 -0.04 3.23 2.95 1ugvA14 TRP 46 HB3 0.02 -0.06 -0.08 -0.04 3.23 3.07 1ugvA14 TRP 46 HD1 0.01 0.06 -0.33 -0.04 7.22 6.92 1ugvA14 TRP 46 HE1 -0.00 -0.01 -0.05 -0.04 10.20 10.09 1ugvA14 TRP 46 HE3 0.01 0.05 -0.52 -0.04 7.59 7.09 1ugvA14 TRP 46 HZ2 -0.02 0.02 -0.04 -0.04 7.44 7.36 1ugvA14 TRP 46 HZ3 -0.01 -0.00 -0.20 -0.04 7.13 6.88 1ugvA14 TRP 46 HH2 -0.05 0.01 -0.05 -0.04 7.19 7.05 1ugvA14 LEU 47 H 0.18 0.88 0.33 -0.55 8.37 9.22 1ugvA14 LEU 47 HA 0.15 0.08 1.06 -0.75 4.35 4.89 1ugvA14 LEU 47 HB2 -0.10 -0.03 -0.08 -0.04 1.64 1.38 1ugvA14 LEU 47 HB3 -0.03 0.03 -0.08 -0.04 1.64 1.51 1ugvA14 LEU 47 HG 0.03 -0.09 -0.19 -0.04 1.64 1.36 1ugvA14 LEU 47 HD13 -0.18 0.01 -0.17 -0.04 0.93 0.55 1ugvA14 LEU 47 HD23 0.24 0.02 -0.24 -0.04 0.89 0.87 1ugvA14 GLU 48 H 0.17 1.10 0.41 -0.55 8.60 9.74 1ugvA14 GLU 48 HA 0.03 0.38 1.23 -0.75 4.29 5.17 1ugvA14 GLU 48 HB2 0.18 -0.19 -0.00 -0.04 2.09 2.04 1ugvA14 GLU 48 HB3 0.47 0.02 0.11 -0.04 1.99 2.55 1ugvA14 GLU 48 HG2 0.18 0.01 -0.11 -0.04 2.34 2.38 1ugvA14 GLU 48 HG3 0.06 0.33 0.05 -0.04 2.34 2.75 1ugvA14 GLY 49 H -0.13 0.20 0.11 -0.55 8.43 8.06 1ugvA14 GLY 49 HA2 -0.30 0.53 1.04 -0.51 4.01 4.77 1ugvA14 GLY 49 HA3 -0.18 -0.11 0.24 -0.51 4.01 3.45 1ugvA14 THR 50 H -0.06 0.67 0.24 -0.55 8.28 8.58 1ugvA14 THR 50 HA 0.00 0.29 0.94 -0.75 4.39 4.86 1ugvA14 THR 50 HB -0.09 -0.01 0.09 -0.04 4.32 4.27 1ugvA14 THR 50 HG23 -0.03 -0.05 -0.25 -0.04 1.22 0.85 1ugvA14 LEU 51 H 0.07 1.02 0.22 -0.55 8.37 9.13 1ugvA14 LEU 51 HA 0.03 0.09 1.03 -0.75 4.35 4.74 1ugvA14 LEU 51 HB2 0.28 -0.06 -0.13 -0.04 1.64 1.70 1ugvA14 LEU 51 HB3 0.18 0.07 0.10 -0.04 1.64 1.95 1ugvA14 LEU 51 HG 0.04 0.03 -0.19 -0.04 1.64 1.47 1ugvA14 LEU 51 HD13 -0.22 -0.02 -0.05 -0.04 0.93 0.60 1ugvA14 LEU 51 HD23 0.24 -0.02 -0.04 -0.04 0.89 1.03 1ugvA14 ASN 52 H -0.01 0.15 0.09 -0.55 8.53 8.22 1ugvA14 ASN 52 HA -0.01 0.00 0.37 -0.75 4.76 4.37 1ugvA14 ASN 52 HB2 0.02 0.22 -0.16 -0.04 2.88 2.92 1ugvA14 ASN 52 HB3 0.01 0.03 0.20 -0.04 2.79 2.98 1ugvA14 ASN 52 HD21 0.00 -0.01 -0.18 -0.04 7.03 6.80 1ugvA14 ASN 52 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.68 1ugvA14 GLY 53 H -0.01 0.07 -0.02 -0.55 8.43 7.92 1ugvA14 GLY 53 HA2 -0.01 -0.01 0.22 -0.51 4.01 3.70 1ugvA14 GLY 53 HA3 -0.01 0.04 0.31 -0.51 4.01 3.84 1ugvA14 LYS 54 H 0.01 -0.05 -0.93 -0.55 8.42 6.89 1ugvA14 LYS 54 HA 0.01 0.08 0.78 -0.75 4.32 4.43 1ugvA14 LYS 54 HB2 0.01 0.17 -0.10 -0.04 1.87 1.91 1ugvA14 LYS 54 HB3 0.03 0.13 0.12 -0.04 1.79 2.03 1ugvA14 LYS 54 HG2 0.02 0.04 -0.11 -0.04 1.46 1.37 1ugvA14 LYS 54 HG3 0.00 -0.03 0.13 -0.04 1.46 1.52 1ugvA14 LYS 54 HD2 0.00 -0.04 0.04 -0.04 1.69 1.65 1ugvA14 LYS 54 HD3 0.01 0.02 0.04 -0.04 1.68 1.72 1ugvA14 LYS 54 HE2 0.03 0.03 -0.03 -0.04 2.99 2.97 1ugvA14 LYS 54 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1ugvA14 THR 55 H 0.01 0.17 0.13 -0.55 8.28 8.04 1ugvA14 THR 55 HA 0.01 0.32 1.09 -0.75 4.39 5.07 1ugvA14 THR 55 HB 0.01 -0.04 0.08 -0.04 4.32 4.32 1ugvA14 THR 55 HG23 0.03 0.01 -0.06 -0.04 1.22 1.15 1ugvA14 GLY 56 H 0.02 0.42 0.31 -0.55 8.43 8.63 1ugvA14 GLY 56 HA2 0.00 0.01 0.55 -0.51 4.01 4.06 1ugvA14 GLY 56 HA3 0.02 0.23 0.39 -0.51 4.01 4.13 1ugvA14 LEU 57 H -0.01 0.38 -0.04 -0.55 8.37 8.15 1ugvA14 LEU 57 HA 0.07 0.23 0.78 -0.75 4.35 4.68 1ugvA14 LEU 57 HB2 -0.18 -0.12 -0.07 -0.04 1.64 1.24 1ugvA14 LEU 57 HB3 -0.12 0.01 -0.04 -0.04 1.64 1.45 1ugvA14 LEU 57 HG -0.06 0.00 -0.10 -0.04 1.64 1.44 1ugvA14 LEU 57 HD13 -0.28 -0.01 -0.06 -0.04 0.93 0.54 1ugvA14 LEU 57 HD23 0.03 0.02 -0.14 -0.04 0.89 0.76 1ugvA14 ILE 58 H 0.26 0.57 0.37 -0.55 8.25 8.90 1ugvA14 ILE 58 HA 0.33 0.19 0.86 -0.75 4.18 4.80 1ugvA14 ILE 58 HB -0.18 -0.06 -0.07 -0.04 1.89 1.54 1ugvA14 ILE 58 HG12 -0.01 0.04 -0.20 -0.04 1.49 1.29 1ugvA14 ILE 58 HG13 -0.01 -0.01 -0.92 -0.04 1.21 0.23 1ugvA14 ILE 58 HG23 -0.30 0.01 -0.23 -0.04 0.93 0.37 1ugvA14 ILE 58 HD13 -0.76 -0.02 -0.22 -0.04 0.88 -0.16 1ugvA14 PRO 59 HA -0.73 0.20 0.67 -0.51 4.44 4.07 1ugvA14 PRO 59 HB2 -0.16 -0.03 -0.04 -0.04 2.28 2.01 1ugvA14 PRO 59 HB3 -0.44 0.10 0.07 -0.04 2.02 1.70 1ugvA14 PRO 59 HG2 0.17 0.05 0.04 -0.04 2.03 2.26 1ugvA14 PRO 59 HG3 0.04 0.07 0.03 -0.04 2.03 2.13 1ugvA14 PRO 59 HD2 0.47 0.13 0.11 -0.04 3.68 4.34 1ugvA14 PRO 59 HD3 0.44 0.18 0.16 -0.04 3.65 4.39 1ugvA14 GLU 60 H -0.32 0.48 0.18 -0.55 8.60 8.40 1ugvA14 GLU 60 HA -0.04 0.04 0.28 -0.75 4.29 3.81 1ugvA14 GLU 60 HB2 0.00 -0.03 -0.10 -0.04 2.09 1.92 1ugvA14 GLU 60 HB3 -0.14 0.08 -0.02 -0.04 1.99 1.88 1ugvA14 GLU 60 HG2 0.00 0.05 -0.21 -0.04 2.34 2.13 1ugvA14 GLU 60 HG3 0.08 -0.00 0.06 -0.04 2.34 2.44 1ugvA14 ASN 61 H -0.16 0.08 -0.44 -0.55 8.53 7.47 1ugvA14 ASN 61 HA 0.05 0.20 0.62 -0.75 4.76 4.87 1ugvA14 ASN 61 HB2 0.03 0.04 0.17 -0.04 2.88 3.08 1ugvA14 ASN 61 HB3 -0.07 -0.00 0.06 -0.04 2.79 2.74 1ugvA14 ASN 61 HD21 0.13 0.02 -0.02 -0.04 7.03 7.12 1ugvA14 ASN 61 HD22 -0.11 -0.00 -0.09 -0.04 7.74 7.50 1ugvA14 TYR 62 H 0.16 0.33 -0.62 -0.55 8.29 7.61 1ugvA14 TYR 62 HA 0.29 0.14 0.76 -0.75 4.56 4.99 1ugvA14 TYR 62 HB2 0.10 -0.07 -0.08 -0.04 3.06 2.97 1ugvA14 TYR 62 HB3 0.31 -0.02 0.07 -0.04 2.98 3.30 1ugvA14 TYR 62 HD2 0.19 0.13 -0.10 -0.04 7.15 7.33 1ugvA14 TYR 62 HE2 -0.04 0.07 -0.44 -0.04 6.85 6.40 1ugvA14 VAL 63 H 0.09 0.30 -0.01 -0.55 8.24 8.07 1ugvA14 VAL 63 HA 0.03 0.22 0.84 -0.75 4.13 4.47 1ugvA14 VAL 63 HB -0.22 -0.13 -0.15 -0.04 2.12 1.58 1ugvA14 VAL 63 HG13 -0.22 0.05 -0.37 -0.04 0.97 0.39 1ugvA14 VAL 63 HG23 -0.15 0.04 -0.12 -0.04 0.95 0.67 1ugvA14 GLU 64 H -0.06 0.14 0.05 -0.55 8.60 8.18 1ugvA14 GLU 64 HA 0.05 0.13 0.78 -0.75 4.29 4.50 1ugvA14 GLU 64 HB2 -0.00 0.05 -0.07 -0.04 2.09 2.03 1ugvA14 GLU 64 HB3 -0.02 0.06 0.02 -0.04 1.99 2.00 1ugvA14 GLU 64 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.24 1ugvA14 GLU 64 HG3 0.05 0.15 -0.18 -0.04 2.34 2.32 1ugvA14 PHE 65 H 0.19 0.13 0.03 -0.55 8.34 8.13 1ugvA14 PHE 65 HA 0.03 0.01 0.46 -0.75 4.62 4.36 1ugvA14 PHE 65 HB2 0.01 -0.00 0.07 -0.04 3.15 3.19 1ugvA14 PHE 65 HB3 0.02 0.07 -0.10 -0.04 3.06 3.00 1ugvA14 PHE 65 HD2 0.02 0.04 -0.05 -0.04 7.28 7.25 1ugvA14 PHE 65 HE2 0.02 0.02 -0.17 -0.04 7.38 7.21 1ugvA14 PHE 65 HZ 0.02 -0.03 -0.19 -0.04 7.32 7.08 1ugvA14 LEU 66 H 0.13 0.56 0.36 -0.55 8.37 8.87 1ugvA14 LEU 66 HA 0.06 0.16 0.91 -0.75 4.35 4.72 1ugvA14 LEU 66 HB2 0.04 -0.05 0.13 -0.04 1.64 1.73 1ugvA14 LEU 66 HB3 0.03 0.03 0.00 -0.04 1.64 1.66 1ugvA14 LEU 66 HG 0.02 0.03 -0.08 -0.04 1.64 1.57 1ugvA14 LEU 66 HD13 0.01 -0.05 -0.40 -0.04 0.93 0.45 1ugvA14 LEU 66 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 1ugvA14 SER 67 H 0.05 0.21 0.12 -0.55 8.46 8.29 1ugvA14 SER 67 HA 0.04 0.09 0.75 -0.75 4.49 4.61 1ugvA14 SER 67 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 1ugvA14 SER 67 HB3 0.01 0.07 0.01 -0.04 3.93 3.97 1ugvA14 GLY 68 H 0.01 0.10 0.13 -0.55 8.43 8.12 1ugvA14 GLY 68 HA2 0.00 0.10 0.52 -0.51 4.01 4.12 1ugvA14 GLY 68 HA3 -0.01 0.06 0.31 -0.51 4.01 3.87 1ugvA14 PRO 69 HA -0.00 0.06 0.49 -0.51 4.44 4.47 1ugvA14 PRO 69 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 1ugvA14 PRO 69 HB3 -0.00 0.02 0.09 -0.04 2.02 2.08 1ugvA14 PRO 69 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 1ugvA14 PRO 69 HG3 -0.01 0.03 0.07 -0.04 2.03 2.09 1ugvA14 PRO 69 HD2 -0.01 0.11 0.20 -0.04 3.68 3.93 1ugvA14 PRO 69 HD3 -0.01 0.13 0.20 -0.04 3.65 3.93 1ugvA14 SER 70 H -0.00 0.07 0.10 -0.55 8.46 8.08 1ugvA14 SER 70 HA -0.01 -0.03 0.36 -0.75 4.49 4.06 1ugvA14 SER 70 HB2 -0.01 -0.02 -0.39 -0.04 3.95 3.49 1ugvA14 SER 70 HB3 -0.01 0.04 0.21 -0.04 3.93 4.13 1ugvA14 SER 71 H -0.01 0.11 0.01 -0.55 8.46 8.03 1ugvA14 SER 71 HA -0.01 0.24 0.86 -0.75 4.49 4.83 1ugvA14 SER 71 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.98 1ugvA14 SER 71 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 1ugvA14 GLY 72 H -0.01 0.30 -0.08 -0.55 8.43 8.09 1ugvA14 GLY 72 HA2 -0.01 0.11 0.28 -0.51 4.01 3.88 1ugvA14 GLY 72 HA3 -0.01 0.07 0.14 -0.51 4.01 3.71