============================================================================= 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 2.688 -10.631 9.116 -99.200 -91.000 TYR 17 0.840 -0.585 0.325 -10.947 -99.200 -91.000 HIS 23 0.900 -6.826 12.024 6.079 -99.200 -91.000 PHE 29 1.000 1.840 2.006 -1.201 -99.200 -91.000 PHE 35 1.000 1.993 -1.772 1.018 -99.200 -91.000 HIS 39 0.900 -5.682 -5.072 9.264 -99.200 -91.000 TRP 46 1.040 -9.522 3.563 0.640 -99.200 -91.000 TRP6 46 1.020 -7.518 4.566 -0.060 -99.200 -91.000 TYR 62 0.840 -1.637 3.225 -6.652 -99.200 -91.000 PHE 65 1.000 -4.609 -8.731 0.029 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugvA18 GLY 1 HA2 0.00 -0.00 0.12 -0.51 4.01 3.61 1ugvA18 GLY 1 HA3 0.00 -0.10 0.17 -0.51 4.01 3.57 1ugvA18 SER 2 H -0.00 0.14 -0.09 -0.55 8.46 7.96 1ugvA18 SER 2 HA -0.01 0.09 0.54 -0.75 4.49 4.36 1ugvA18 SER 2 HB2 -0.02 -0.03 0.06 -0.04 3.95 3.92 1ugvA18 SER 2 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.88 1ugvA18 SER 3 H -0.00 0.03 -0.08 -0.55 8.46 7.86 1ugvA18 SER 3 HA -0.00 0.25 0.87 -0.75 4.49 4.85 1ugvA18 SER 3 HB2 -0.00 -0.01 -0.16 -0.04 3.95 3.74 1ugvA18 SER 3 HB3 -0.00 -0.07 0.06 -0.04 3.93 3.88 1ugvA18 GLY 4 H -0.00 0.05 0.08 -0.55 8.43 8.01 1ugvA18 GLY 4 HA2 -0.00 0.13 0.50 -0.51 4.01 4.13 1ugvA18 GLY 4 HA3 -0.00 0.02 0.37 -0.51 4.01 3.89 1ugvA18 SER 5 H -0.00 0.19 0.06 -0.55 8.46 8.17 1ugvA18 SER 5 HA -0.00 0.14 0.71 -0.75 4.49 4.58 1ugvA18 SER 5 HB2 -0.00 -0.01 -0.21 -0.04 3.95 3.69 1ugvA18 SER 5 HB3 -0.00 0.02 0.03 -0.04 3.93 3.94 1ugvA18 SER 6 H -0.01 0.05 0.04 -0.55 8.46 8.00 1ugvA18 SER 6 HA -0.00 0.17 0.67 -0.75 4.49 4.57 1ugvA18 SER 6 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.89 1ugvA18 SER 6 HB3 -0.01 0.08 0.00 -0.04 3.93 3.97 1ugvA18 GLY 7 H -0.01 0.04 0.12 -0.55 8.43 8.03 1ugvA18 GLY 7 HA2 -0.01 -0.00 0.32 -0.51 4.01 3.81 1ugvA18 GLY 7 HA3 -0.01 0.12 0.67 -0.51 4.01 4.29 1ugvA18 THR 8 H -0.01 0.13 0.21 -0.55 8.28 8.05 1ugvA18 THR 8 HA -0.04 0.15 0.82 -0.75 4.39 4.56 1ugvA18 THR 8 HB -0.01 0.02 0.11 -0.04 4.32 4.40 1ugvA18 THR 8 HG23 -0.03 0.02 0.01 -0.04 1.22 1.18 1ugvA18 PRO 9 HA -0.09 0.13 0.45 -0.51 4.44 4.41 1ugvA18 PRO 9 HB2 -0.73 -0.10 0.19 -0.04 2.28 1.61 1ugvA18 PRO 9 HB3 -0.27 0.03 0.10 -0.04 2.02 1.85 1ugvA18 PRO 9 HG2 -0.27 0.06 0.05 -0.04 2.03 1.83 1ugvA18 PRO 9 HG3 -0.19 0.02 0.07 -0.04 2.03 1.89 1ugvA18 PRO 9 HD2 -0.09 0.07 0.16 -0.04 3.68 3.78 1ugvA18 PRO 9 HD3 -0.09 0.17 0.24 -0.04 3.65 3.94 1ugvA18 PHE 10 H -0.54 0.02 0.14 -0.55 8.34 7.41 1ugvA18 PHE 10 HA 0.04 0.17 0.52 -0.75 4.62 4.60 1ugvA18 PHE 10 HB2 0.07 -0.06 0.25 -0.04 3.15 3.37 1ugvA18 PHE 10 HB3 0.04 0.05 0.14 -0.04 3.06 3.25 1ugvA18 PHE 10 HD2 0.04 0.12 -0.25 -0.04 7.28 7.15 1ugvA18 PHE 10 HE2 0.03 0.04 -0.02 -0.04 7.38 7.39 1ugvA18 PHE 10 HZ 0.02 0.03 0.00 -0.04 7.32 7.33 1ugvA18 ARG 11 H 0.34 0.15 0.24 -0.55 8.46 8.64 1ugvA18 ARG 11 HA 0.21 0.27 0.95 -0.75 4.34 5.01 1ugvA18 ARG 11 HB2 0.22 0.03 0.13 -0.04 1.90 2.24 1ugvA18 ARG 11 HB3 0.31 0.01 0.01 -0.04 1.80 2.09 1ugvA18 ARG 11 HG2 0.19 0.03 0.12 -0.04 1.67 1.97 1ugvA18 ARG 11 HG3 0.12 0.05 -0.01 -0.04 1.67 1.79 1ugvA18 ARG 11 HD2 0.13 -0.03 0.01 -0.04 3.22 3.29 1ugvA18 ARG 11 HD3 0.13 0.05 0.02 -0.04 3.22 3.38 1ugvA18 LYS 12 H 0.18 0.25 0.21 -0.55 8.42 8.50 1ugvA18 LYS 12 HA 0.09 0.17 0.84 -0.75 4.32 4.66 1ugvA18 LYS 12 HB2 0.11 -0.05 0.03 -0.04 1.87 1.91 1ugvA18 LYS 12 HB3 0.07 0.10 0.10 -0.04 1.79 2.02 1ugvA18 LYS 12 HG2 0.18 0.22 0.20 -0.04 1.46 2.02 1ugvA18 LYS 12 HG3 0.40 -0.11 -0.49 -0.04 1.46 1.22 1ugvA18 LYS 12 HD2 0.13 0.03 -0.04 -0.04 1.69 1.76 1ugvA18 LYS 12 HD3 0.32 -0.03 -0.05 -0.04 1.68 1.88 1ugvA18 LYS 12 HE2 0.14 -0.05 -0.09 -0.04 2.99 2.96 1ugvA18 LYS 12 HE3 0.08 -0.02 -0.04 -0.04 2.99 2.97 1ugvA18 ALA 13 H 0.04 0.41 0.19 -0.55 8.40 8.48 1ugvA18 ALA 13 HA -0.12 0.12 0.65 -0.75 4.34 4.24 1ugvA18 ALA 13 HB3 -0.49 -0.01 -0.22 -0.04 1.41 0.65 1ugvA18 LYS 14 H -0.04 0.25 -0.08 -0.55 8.42 8.00 1ugvA18 LYS 14 HA -0.06 0.44 1.01 -0.75 4.32 4.96 1ugvA18 LYS 14 HB2 -0.04 0.04 -0.08 -0.04 1.87 1.75 1ugvA18 LYS 14 HB3 -0.02 0.09 0.05 -0.04 1.79 1.87 1ugvA18 LYS 14 HG2 -0.05 -0.06 -0.50 -0.04 1.46 0.80 1ugvA18 LYS 14 HG3 -0.06 -0.01 -0.22 -0.04 1.46 1.13 1ugvA18 LYS 14 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.56 1ugvA18 LYS 14 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.56 1ugvA18 LYS 14 HE2 -0.05 -0.03 -0.11 -0.04 2.99 2.75 1ugvA18 LYS 14 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.84 1ugvA18 ALA 15 H -0.10 0.75 0.09 -0.55 8.40 8.59 1ugvA18 ALA 15 HA 0.15 0.23 0.66 -0.75 4.34 4.62 1ugvA18 ALA 15 HB3 0.12 0.02 -0.08 -0.04 1.41 1.43 1ugvA18 LEU 16 H 0.03 0.43 -0.19 -0.55 8.37 8.09 1ugvA18 LEU 16 HA -0.27 0.08 0.39 -0.75 4.35 3.80 1ugvA18 LEU 16 HB2 -0.07 -0.04 -0.06 -0.04 1.64 1.43 1ugvA18 LEU 16 HB3 -0.71 0.00 -0.07 -0.04 1.64 0.82 1ugvA18 LEU 16 HG -0.03 -0.07 -0.50 -0.04 1.64 0.99 1ugvA18 LEU 16 HD13 0.09 -0.02 -0.13 -0.04 0.93 0.82 1ugvA18 LEU 16 HD23 -0.11 -0.00 -0.13 -0.04 0.89 0.61 1ugvA18 TYR 17 H -0.19 0.23 0.05 -0.55 8.29 7.83 1ugvA18 TYR 17 HA -0.13 0.16 0.89 -0.75 4.56 4.73 1ugvA18 TYR 17 HB2 -1.67 0.02 -0.03 -0.04 3.06 1.34 1ugvA18 TYR 17 HB3 -0.28 0.03 0.06 -0.04 2.98 2.75 1ugvA18 TYR 17 HD2 -0.41 -0.02 0.01 -0.04 7.15 6.69 1ugvA18 TYR 17 HE2 -0.09 0.02 -0.04 -0.04 6.85 6.70 1ugvA18 ALA 18 H 0.11 0.15 0.18 -0.55 8.40 8.28 1ugvA18 ALA 18 HA 0.16 0.06 0.53 -0.75 4.34 4.34 1ugvA18 ALA 18 HB3 0.07 -0.02 0.21 -0.04 1.41 1.63 1ugvA18 CYS 19 H -0.27 0.36 0.31 -0.55 8.50 8.36 1ugvA18 CYS 19 HA 0.01 0.18 0.94 -0.75 4.58 4.96 1ugvA18 CYS 19 HB2 0.01 0.06 -0.08 -0.04 2.97 2.92 1ugvA18 CYS 19 HB3 -0.46 -0.01 -0.02 -0.04 2.97 2.44 1ugvA18 LYS 20 H -0.08 0.22 0.13 -0.55 8.42 8.13 1ugvA18 LYS 20 HA -0.09 0.07 1.06 -0.75 4.32 4.61 1ugvA18 LYS 20 HB2 -0.03 -0.04 -0.05 -0.04 1.87 1.70 1ugvA18 LYS 20 HB3 -0.03 0.04 0.15 -0.04 1.79 1.91 1ugvA18 LYS 20 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.40 1ugvA18 LYS 20 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.41 1ugvA18 LYS 20 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 1ugvA18 LYS 20 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.53 1ugvA18 LYS 20 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1ugvA18 LYS 20 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 1ugvA18 ALA 21 H -0.05 0.10 -0.06 -0.55 8.40 7.84 1ugvA18 ALA 21 HA -0.01 -0.02 0.23 -0.75 4.34 3.78 1ugvA18 ALA 21 HB3 0.01 -0.00 -0.35 -0.04 1.41 1.04 1ugvA18 GLU 22 H 0.02 -0.17 0.05 -0.55 8.60 7.95 1ugvA18 GLU 22 HA -0.00 0.15 0.41 -0.75 4.29 4.09 1ugvA18 GLU 22 HB2 -0.01 -0.00 -0.01 -0.04 2.09 2.03 1ugvA18 GLU 22 HB3 -0.01 0.20 0.06 -0.04 1.99 2.20 1ugvA18 GLU 22 HG2 0.00 0.17 -0.20 -0.04 2.34 2.27 1ugvA18 GLU 22 HG3 0.02 -0.33 0.04 -0.04 2.34 2.02 1ugvA18 HIS 23 H 0.07 -0.03 0.13 -0.55 8.41 8.04 1ugvA18 HIS 23 HA -0.05 0.17 0.47 -0.75 4.63 4.47 1ugvA18 HIS 23 HB2 -0.10 0.08 0.16 -0.04 3.26 3.37 1ugvA18 HIS 23 HB3 -0.11 -0.26 0.27 -0.04 3.20 3.05 1ugvA18 HIS 23 HD2 -0.11 0.04 0.03 -0.04 6.97 6.89 1ugvA18 HIS 23 HE1 -0.06 0.05 -0.03 -0.04 7.75 7.67 1ugvA18 ASP 24 H 0.14 -0.19 0.09 -0.55 8.40 7.89 1ugvA18 ASP 24 HA 0.06 0.16 0.32 -0.75 4.63 4.42 1ugvA18 ASP 24 HB2 0.13 0.25 -0.16 -0.04 2.71 2.89 1ugvA18 ASP 24 HB3 0.23 -0.12 -0.01 -0.04 2.70 2.76 1ugvA18 SER 25 H -0.10 0.06 0.18 -0.55 8.46 8.05 1ugvA18 SER 25 HA -0.06 0.24 0.56 -0.75 4.49 4.48 1ugvA18 SER 25 HB2 -0.18 0.06 0.13 -0.04 3.95 3.91 1ugvA18 SER 25 HB3 -0.36 -0.08 0.14 -0.04 3.93 3.58 1ugvA18 GLU 26 H -0.14 -0.25 -0.02 -0.55 8.60 7.65 1ugvA18 GLU 26 HA -0.07 0.11 0.49 -0.75 4.29 4.08 1ugvA18 GLU 26 HB2 -0.03 -0.22 0.06 -0.04 2.09 1.85 1ugvA18 GLU 26 HB3 0.01 0.17 0.13 -0.04 1.99 2.26 1ugvA18 GLU 26 HG2 -0.40 0.04 0.03 -0.04 2.34 1.97 1ugvA18 GLU 26 HG3 -0.26 -0.16 0.13 -0.04 2.34 2.01 1ugvA18 LEU 27 H 0.14 0.28 0.25 -0.55 8.37 8.49 1ugvA18 LEU 27 HA 0.09 0.27 0.87 -0.75 4.35 4.83 1ugvA18 LEU 27 HB2 0.35 -0.03 -0.09 -0.04 1.64 1.83 1ugvA18 LEU 27 HB3 0.25 0.00 0.01 -0.04 1.64 1.86 1ugvA18 LEU 27 HG 0.07 -0.06 -0.36 -0.04 1.64 1.25 1ugvA18 LEU 27 HD13 0.08 -0.02 -0.26 -0.04 0.93 0.69 1ugvA18 LEU 27 HD23 0.07 0.05 -0.31 -0.04 0.89 0.66 1ugvA18 SER 28 H 0.15 0.29 0.13 -0.55 8.46 8.49 1ugvA18 SER 28 HA -0.15 0.23 1.07 -0.75 4.49 4.89 1ugvA18 SER 28 HB2 -0.02 0.11 0.12 -0.04 3.95 4.12 1ugvA18 SER 28 HB3 -0.01 -0.19 0.02 -0.04 3.93 3.70 1ugvA18 PHE 29 H -0.51 0.53 0.34 -0.55 8.34 8.14 1ugvA18 PHE 29 HA 0.02 0.14 0.63 -0.75 4.62 4.67 1ugvA18 PHE 29 HB2 -0.09 -0.03 0.08 -0.04 3.15 3.07 1ugvA18 PHE 29 HB3 0.03 0.08 -0.16 -0.04 3.06 2.97 1ugvA18 PHE 29 HD2 0.27 -0.01 -0.46 -0.04 7.28 7.03 1ugvA18 PHE 29 HE2 0.30 0.10 -0.07 -0.04 7.38 7.68 1ugvA18 PHE 29 HZ 0.26 -0.02 -0.05 -0.04 7.32 7.47 1ugvA18 THR 30 H 0.18 0.20 0.17 -0.55 8.28 8.29 1ugvA18 THR 30 HA 0.12 0.08 0.98 -0.75 4.39 4.81 1ugvA18 THR 30 HB 0.04 0.04 0.07 -0.04 4.32 4.43 1ugvA18 THR 30 HG23 0.04 0.01 -0.18 -0.04 1.22 1.04 1ugvA18 ALA 31 H 0.08 0.03 0.01 -0.55 8.40 7.98 1ugvA18 ALA 31 HA 0.05 0.12 -0.12 -0.75 4.34 3.63 1ugvA18 ALA 31 HB3 -0.05 0.06 -0.03 -0.04 1.41 1.34 1ugvA18 GLY 32 H -0.04 0.95 0.21 -0.55 8.43 8.99 1ugvA18 GLY 32 HA2 -0.06 -0.01 0.33 -0.51 4.01 3.76 1ugvA18 GLY 32 HA3 -0.05 0.12 0.67 -0.51 4.01 4.24 1ugvA18 THR 33 H -0.06 0.68 -0.31 -0.55 8.28 8.05 1ugvA18 THR 33 HA -0.17 -0.01 0.40 -0.75 4.39 3.85 1ugvA18 THR 33 HB -0.19 0.02 0.13 -0.04 4.32 4.24 1ugvA18 THR 33 HG23 -0.60 -0.02 -0.15 -0.04 1.22 0.41 1ugvA18 VAL 34 H -0.21 0.12 0.23 -0.55 8.24 7.84 1ugvA18 VAL 34 HA -0.17 0.31 1.08 -0.75 4.13 4.60 1ugvA18 VAL 34 HB -0.08 -0.06 0.21 -0.04 2.12 2.15 1ugvA18 VAL 34 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 1ugvA18 VAL 34 HG23 -0.06 0.01 -0.03 -0.04 0.95 0.83 1ugvA18 PHE 35 H 0.01 0.65 0.32 -0.55 8.34 8.77 1ugvA18 PHE 35 HA -0.11 0.13 0.57 -0.75 4.62 4.45 1ugvA18 PHE 35 HB2 -0.20 -0.14 -0.02 -0.04 3.15 2.75 1ugvA18 PHE 35 HB3 -0.16 0.04 -0.05 -0.04 3.06 2.84 1ugvA18 PHE 35 HD2 -0.23 0.07 -0.25 -0.04 7.28 6.83 1ugvA18 PHE 35 HE2 -0.48 -0.01 -0.23 -0.04 7.38 6.62 1ugvA18 PHE 35 HZ -3.79 0.00 -0.17 -0.04 7.32 3.33 1ugvA18 ASP 36 H 0.03 0.53 0.33 -0.55 8.40 8.74 1ugvA18 ASP 36 HA -0.03 0.16 0.93 -0.75 4.63 4.94 1ugvA18 ASP 36 HB2 -0.07 0.11 0.21 -0.04 2.71 2.91 1ugvA18 ASP 36 HB3 -0.30 0.00 -0.02 -0.04 2.70 2.35 1ugvA18 ASN 37 H -0.83 0.13 0.11 -0.55 8.53 7.39 1ugvA18 ASN 37 HA -0.35 0.01 0.47 -0.75 4.76 4.13 1ugvA18 ASN 37 HB2 -1.05 -0.07 -0.08 -0.04 2.88 1.64 1ugvA18 ASN 37 HB3 -0.26 0.07 0.20 -0.04 2.79 2.76 1ugvA18 ASN 37 HD21 -0.16 -0.02 0.01 -0.04 7.03 6.81 1ugvA18 ASN 37 HD22 0.14 0.03 0.01 -0.04 7.74 7.87 1ugvA18 VAL 38 H 0.08 0.50 0.08 -0.55 8.24 8.35 1ugvA18 VAL 38 HA -0.09 0.19 0.72 -0.75 4.13 4.20 1ugvA18 VAL 38 HB 0.00 -0.01 -0.31 -0.04 2.12 1.76 1ugvA18 VAL 38 HG13 -0.38 -0.02 -0.32 -0.04 0.97 0.21 1ugvA18 VAL 38 HG23 -0.14 -0.02 -0.38 -0.04 0.95 0.37 1ugvA18 HIS 39 H -0.17 0.29 0.10 -0.55 8.41 8.08 1ugvA18 HIS 39 HA 0.13 0.12 0.55 -0.75 4.63 4.68 1ugvA18 HIS 39 HB2 0.05 0.05 0.08 -0.04 3.26 3.40 1ugvA18 HIS 39 HB3 0.06 0.04 -0.29 -0.04 3.20 2.97 1ugvA18 HIS 39 HD2 0.03 0.23 -0.50 -0.04 6.97 6.69 1ugvA18 HIS 39 HE1 -0.01 -0.05 -0.06 -0.04 7.75 7.59 1ugvA18 PRO 40 HA 0.06 0.02 0.71 -0.51 4.44 4.73 1ugvA18 PRO 40 HB2 0.09 0.07 0.01 -0.04 2.28 2.41 1ugvA18 PRO 40 HB3 0.08 -0.00 0.09 -0.04 2.02 2.15 1ugvA18 PRO 40 HG2 0.10 0.08 0.11 -0.04 2.03 2.28 1ugvA18 PRO 40 HG3 0.07 0.03 0.08 -0.04 2.03 2.17 1ugvA18 PRO 40 HD2 0.22 0.16 0.19 -0.04 3.68 4.20 1ugvA18 PRO 40 HD3 0.17 0.12 0.19 -0.04 3.65 4.08 1ugvA18 SER 41 H 0.00 0.10 0.25 -0.55 8.46 8.26 1ugvA18 SER 41 HA 0.09 0.11 0.33 -0.75 4.49 4.27 1ugvA18 SER 41 HB2 -0.02 -0.02 -0.16 -0.04 3.95 3.71 1ugvA18 SER 41 HB3 0.03 -0.24 0.07 -0.04 3.93 3.74 1ugvA18 GLN 42 H 0.08 0.03 0.03 -0.55 8.47 8.06 1ugvA18 GLN 42 HA 0.06 0.11 0.29 -0.75 4.36 4.06 1ugvA18 GLN 42 HB2 0.03 -0.03 -0.01 -0.04 2.15 2.09 1ugvA18 GLN 42 HB3 0.04 0.26 0.22 -0.04 2.02 2.49 1ugvA18 GLN 42 HG2 0.01 0.08 -0.26 -0.04 2.40 2.20 1ugvA18 GLN 42 HG3 0.01 -0.27 -0.23 -0.04 2.39 1.86 1ugvA18 GLN 42 HE21 -0.01 0.04 -0.08 -0.04 6.97 6.88 1ugvA18 GLN 42 HE22 -0.03 -0.01 -0.06 -0.04 7.69 7.55 1ugvA18 GLU 43 H 0.05 -0.02 0.08 -0.55 8.60 8.17 1ugvA18 GLU 43 HA 0.07 0.15 0.39 -0.75 4.29 4.14 1ugvA18 GLU 43 HB2 -0.04 -0.08 0.07 -0.04 2.09 1.99 1ugvA18 GLU 43 HB3 0.30 0.03 -0.19 -0.04 1.99 2.08 1ugvA18 GLU 43 HG2 0.03 0.07 0.08 -0.04 2.34 2.47 1ugvA18 GLU 43 HG3 -0.13 -0.03 0.00 -0.04 2.34 2.13 1ugvA18 PRO 44 HA 0.09 0.07 0.58 -0.51 4.44 4.67 1ugvA18 PRO 44 HB2 0.07 0.03 0.06 -0.04 2.28 2.40 1ugvA18 PRO 44 HB3 0.06 0.06 0.10 -0.04 2.02 2.20 1ugvA18 PRO 44 HG2 0.13 0.03 0.12 -0.04 2.03 2.27 1ugvA18 PRO 44 HG3 0.08 0.06 0.10 -0.04 2.03 2.22 1ugvA18 PRO 44 HD2 0.20 0.06 0.16 -0.04 3.68 4.05 1ugvA18 PRO 44 HD3 0.09 0.15 0.21 -0.04 3.65 4.06 1ugvA18 GLY 45 H 0.04 0.19 0.23 -0.55 8.43 8.34 1ugvA18 GLY 45 HA2 -0.10 0.01 0.32 -0.51 4.01 3.73 1ugvA18 GLY 45 HA3 -0.23 0.11 0.54 -0.51 4.01 3.92 1ugvA18 TRP 46 H 0.11 0.35 0.07 -0.55 7.97 7.96 1ugvA18 TRP 46 HA -0.03 0.16 0.87 -0.75 4.62 4.87 1ugvA18 TRP 46 HB2 -0.03 -0.07 -0.17 -0.04 3.23 2.92 1ugvA18 TRP 46 HB3 -0.05 -0.03 -0.02 -0.04 3.23 3.08 1ugvA18 TRP 46 HD1 -0.02 -0.03 -0.59 -0.04 7.22 6.54 1ugvA18 TRP 46 HE1 -0.02 0.02 -0.06 -0.04 10.20 10.10 1ugvA18 TRP 46 HE3 -0.05 -0.02 -0.58 -0.04 7.59 6.90 1ugvA18 TRP 46 HZ2 -0.05 0.02 -0.02 -0.04 7.44 7.35 1ugvA18 TRP 46 HZ3 -0.05 0.01 -0.17 -0.04 7.13 6.88 1ugvA18 TRP 46 HH2 -0.09 0.01 -0.04 -0.04 7.19 7.04 1ugvA18 LEU 47 H 0.13 1.00 0.45 -0.55 8.37 9.41 1ugvA18 LEU 47 HA -0.00 0.08 1.13 -0.75 4.35 4.81 1ugvA18 LEU 47 HB2 -0.18 -0.04 -0.10 -0.04 1.64 1.28 1ugvA18 LEU 47 HB3 -0.10 0.07 -0.07 -0.04 1.64 1.50 1ugvA18 LEU 47 HG 0.01 -0.16 -0.39 -0.04 1.64 1.06 1ugvA18 LEU 47 HD13 -0.12 0.01 -0.21 -0.04 0.93 0.57 1ugvA18 LEU 47 HD23 0.22 0.02 -0.19 -0.04 0.89 0.89 1ugvA18 GLU 48 H -0.33 1.19 0.43 -0.55 8.60 9.35 1ugvA18 GLU 48 HA -0.17 0.37 1.25 -0.75 4.29 4.99 1ugvA18 GLU 48 HB2 -0.21 -0.21 0.03 -0.04 2.09 1.66 1ugvA18 GLU 48 HB3 -0.94 0.03 0.13 -0.04 1.99 1.17 1ugvA18 GLU 48 HG2 -0.05 0.01 -0.07 -0.04 2.34 2.19 1ugvA18 GLU 48 HG3 -0.09 0.30 0.05 -0.04 2.34 2.56 1ugvA18 GLY 49 H -0.18 0.19 0.10 -0.55 8.43 8.00 1ugvA18 GLY 49 HA2 -0.12 0.60 1.06 -0.51 4.01 5.04 1ugvA18 GLY 49 HA3 -0.16 -0.12 0.24 -0.51 4.01 3.46 1ugvA18 THR 50 H -0.04 0.64 0.32 -0.55 8.28 8.65 1ugvA18 THR 50 HA 0.01 0.34 1.10 -0.75 4.39 5.09 1ugvA18 THR 50 HB -0.08 -0.01 0.08 -0.04 4.32 4.26 1ugvA18 THR 50 HG23 -0.01 -0.05 -0.26 -0.04 1.22 0.86 1ugvA18 LEU 51 H 0.05 1.16 0.30 -0.55 8.37 9.34 1ugvA18 LEU 51 HA 0.02 0.06 0.90 -0.75 4.35 4.59 1ugvA18 LEU 51 HB2 0.19 -0.03 -0.21 -0.04 1.64 1.54 1ugvA18 LEU 51 HB3 0.15 0.05 0.04 -0.04 1.64 1.83 1ugvA18 LEU 51 HG 0.02 0.01 -0.14 -0.04 1.64 1.50 1ugvA18 LEU 51 HD13 -0.18 -0.01 -0.04 -0.04 0.93 0.65 1ugvA18 LEU 51 HD23 0.16 -0.02 -0.03 -0.04 0.89 0.95 1ugvA18 ASN 52 H 0.01 0.15 0.12 -0.55 8.53 8.25 1ugvA18 ASN 52 HA 0.01 0.02 0.37 -0.75 4.76 4.41 1ugvA18 ASN 52 HB2 0.03 0.26 0.16 -0.04 2.88 3.28 1ugvA18 ASN 52 HB3 0.02 0.01 0.17 -0.04 2.79 2.95 1ugvA18 ASN 52 HD21 0.02 0.04 -0.01 -0.04 7.03 7.04 1ugvA18 ASN 52 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.69 1ugvA18 GLY 53 H 0.01 0.06 -0.03 -0.55 8.43 7.93 1ugvA18 GLY 53 HA2 0.01 -0.00 0.22 -0.51 4.01 3.73 1ugvA18 GLY 53 HA3 0.01 0.04 0.31 -0.51 4.01 3.87 1ugvA18 LYS 54 H 0.02 -0.03 -0.91 -0.55 8.42 6.94 1ugvA18 LYS 54 HA 0.02 0.12 0.87 -0.75 4.32 4.58 1ugvA18 LYS 54 HB2 0.03 0.16 -0.08 -0.04 1.87 1.94 1ugvA18 LYS 54 HB3 0.04 0.10 0.09 -0.04 1.79 1.97 1ugvA18 LYS 54 HG2 0.03 0.07 -0.03 -0.04 1.46 1.49 1ugvA18 LYS 54 HG3 0.02 -0.02 0.14 -0.04 1.46 1.56 1ugvA18 LYS 54 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 1ugvA18 LYS 54 HD3 0.04 -0.03 0.02 -0.04 1.68 1.66 1ugvA18 LYS 54 HE2 0.03 0.09 0.01 -0.04 2.99 3.08 1ugvA18 LYS 54 HE3 0.02 -0.02 0.04 -0.04 2.99 2.99 1ugvA18 THR 55 H 0.02 0.21 0.18 -0.55 8.28 8.14 1ugvA18 THR 55 HA 0.01 0.31 1.14 -0.75 4.39 5.10 1ugvA18 THR 55 HB 0.01 -0.04 0.06 -0.04 4.32 4.32 1ugvA18 THR 55 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 1ugvA18 GLY 56 H -0.01 0.45 0.29 -0.55 8.43 8.61 1ugvA18 GLY 56 HA2 -0.03 0.02 0.55 -0.51 4.01 4.04 1ugvA18 GLY 56 HA3 0.00 0.23 0.39 -0.51 4.01 4.12 1ugvA18 LEU 57 H -0.06 0.38 -0.03 -0.55 8.37 8.11 1ugvA18 LEU 57 HA -0.02 0.28 0.88 -0.75 4.35 4.73 1ugvA18 LEU 57 HB2 -0.27 -0.12 -0.05 -0.04 1.64 1.15 1ugvA18 LEU 57 HB3 -0.17 -0.01 -0.01 -0.04 1.64 1.41 1ugvA18 LEU 57 HG -0.18 0.01 -0.12 -0.04 1.64 1.31 1ugvA18 LEU 57 HD13 -0.43 -0.01 -0.05 -0.04 0.93 0.40 1ugvA18 LEU 57 HD23 -0.06 0.02 -0.15 -0.04 0.89 0.66 1ugvA18 ILE 58 H 0.18 0.57 0.43 -0.55 8.25 8.88 1ugvA18 ILE 58 HA 0.29 0.21 0.85 -0.75 4.18 4.78 1ugvA18 ILE 58 HB -0.25 -0.09 -0.10 -0.04 1.89 1.41 1ugvA18 ILE 58 HG12 -0.11 0.04 -0.24 -0.04 1.49 1.15 1ugvA18 ILE 58 HG13 -0.07 -0.00 -0.91 -0.04 1.21 0.19 1ugvA18 ILE 58 HG23 -0.49 0.01 -0.27 -0.04 0.93 0.15 1ugvA18 ILE 58 HD13 -0.70 -0.02 -0.23 -0.04 0.88 -0.10 1ugvA18 PRO 59 HA -1.01 0.23 0.65 -0.51 4.44 3.81 1ugvA18 PRO 59 HB2 -0.30 -0.01 -0.03 -0.04 2.28 1.90 1ugvA18 PRO 59 HB3 -0.86 0.10 0.07 -0.04 2.02 1.29 1ugvA18 PRO 59 HG2 0.12 0.06 0.04 -0.04 2.03 2.21 1ugvA18 PRO 59 HG3 -0.04 0.08 0.03 -0.04 2.03 2.05 1ugvA18 PRO 59 HD2 0.42 0.13 0.08 -0.04 3.68 4.27 1ugvA18 PRO 59 HD3 0.43 0.17 0.15 -0.04 3.65 4.36 1ugvA18 GLU 60 H -0.34 0.36 -0.01 -0.55 8.60 8.07 1ugvA18 GLU 60 HA -0.07 0.03 0.19 -0.75 4.29 3.69 1ugvA18 GLU 60 HB2 -0.01 -0.00 -0.13 -0.04 2.09 1.90 1ugvA18 GLU 60 HB3 -0.14 -0.02 -0.13 -0.04 1.99 1.66 1ugvA18 GLU 60 HG2 -0.01 0.05 -0.25 -0.04 2.34 2.09 1ugvA18 GLU 60 HG3 0.08 0.00 0.04 -0.04 2.34 2.42 1ugvA18 ASN 61 H -0.22 0.07 -0.64 -0.55 8.53 7.19 1ugvA18 ASN 61 HA 0.02 0.19 0.62 -0.75 4.76 4.83 1ugvA18 ASN 61 HB2 -0.00 0.03 0.16 -0.04 2.88 3.03 1ugvA18 ASN 61 HB3 -0.11 -0.01 0.04 -0.04 2.79 2.68 1ugvA18 ASN 61 HD21 -0.43 -0.00 0.02 -0.04 7.03 6.58 1ugvA18 ASN 61 HD22 -0.56 0.01 -0.01 -0.04 7.74 7.14 1ugvA18 TYR 62 H 0.12 0.41 -0.52 -0.55 8.29 7.75 1ugvA18 TYR 62 HA 0.27 0.12 0.74 -0.75 4.56 4.94 1ugvA18 TYR 62 HB2 0.05 -0.04 -0.06 -0.04 3.06 2.97 1ugvA18 TYR 62 HB3 0.32 -0.04 0.09 -0.04 2.98 3.31 1ugvA18 TYR 62 HD2 0.16 0.13 -0.10 -0.04 7.15 7.30 1ugvA18 TYR 62 HE2 -0.07 0.05 -0.52 -0.04 6.85 6.27 1ugvA18 VAL 63 H 0.07 0.36 0.01 -0.55 8.24 8.13 1ugvA18 VAL 63 HA 0.03 0.22 0.84 -0.75 4.13 4.47 1ugvA18 VAL 63 HB -0.24 -0.12 -0.15 -0.04 2.12 1.57 1ugvA18 VAL 63 HG13 -0.30 0.05 -0.38 -0.04 0.97 0.30 1ugvA18 VAL 63 HG23 -0.15 0.06 -0.17 -0.04 0.95 0.64 1ugvA18 GLU 64 H -0.05 0.16 0.08 -0.55 8.60 8.24 1ugvA18 GLU 64 HA 0.07 0.14 0.78 -0.75 4.29 4.53 1ugvA18 GLU 64 HB2 0.00 0.06 -0.07 -0.04 2.09 2.04 1ugvA18 GLU 64 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 1ugvA18 GLU 64 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.25 1ugvA18 GLU 64 HG3 0.05 0.14 -0.15 -0.04 2.34 2.34 1ugvA18 PHE 65 H 0.23 0.12 0.05 -0.55 8.34 8.20 1ugvA18 PHE 65 HA 0.03 0.03 0.58 -0.75 4.62 4.50 1ugvA18 PHE 65 HB2 0.01 -0.08 0.16 -0.04 3.15 3.20 1ugvA18 PHE 65 HB3 0.02 0.19 0.08 -0.04 3.06 3.30 1ugvA18 PHE 65 HD2 0.01 0.07 0.02 -0.04 7.28 7.34 1ugvA18 PHE 65 HE2 0.00 0.03 -0.14 -0.04 7.38 7.23 1ugvA18 PHE 65 HZ -0.01 -0.04 -0.20 -0.04 7.32 7.02 1ugvA18 LEU 66 H 0.12 0.29 0.28 -0.55 8.37 8.51 1ugvA18 LEU 66 HA 0.07 0.18 0.86 -0.75 4.35 4.71 1ugvA18 LEU 66 HB2 0.06 -0.03 0.02 -0.04 1.64 1.65 1ugvA18 LEU 66 HB3 0.03 -0.07 0.16 -0.04 1.64 1.72 1ugvA18 LEU 66 HG 0.02 0.03 -0.08 -0.04 1.64 1.57 1ugvA18 LEU 66 HD13 0.02 -0.04 -0.26 -0.04 0.93 0.61 1ugvA18 LEU 66 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1ugvA18 SER 67 H 0.04 0.04 0.13 -0.55 8.46 8.12 1ugvA18 SER 67 HA 0.03 -0.02 0.41 -0.75 4.49 4.16 1ugvA18 SER 67 HB2 0.06 -0.03 -0.40 -0.04 3.95 3.55 1ugvA18 SER 67 HB3 0.04 0.07 0.02 -0.04 3.93 4.02 1ugvA18 GLY 68 H 0.02 0.00 0.10 -0.55 8.43 8.01 1ugvA18 GLY 68 HA2 0.01 -0.03 0.27 -0.51 4.01 3.76 1ugvA18 GLY 68 HA3 0.02 0.58 0.45 -0.51 4.01 4.54 1ugvA18 PRO 69 HA 0.00 0.03 0.46 -0.51 4.44 4.43 1ugvA18 PRO 69 HB2 -0.00 0.06 0.19 -0.04 2.28 2.49 1ugvA18 PRO 69 HB3 0.00 -0.03 0.09 -0.04 2.02 2.04 1ugvA18 PRO 69 HG2 -0.00 0.07 0.06 -0.04 2.03 2.11 1ugvA18 PRO 69 HG3 -0.00 -0.01 0.06 -0.04 2.03 2.03 1ugvA18 PRO 69 HD2 -0.00 0.19 -0.03 -0.04 3.68 3.79 1ugvA18 PRO 69 HD3 0.00 0.03 0.11 -0.04 3.65 3.75 1ugvA18 SER 70 H 0.01 0.47 -0.07 -0.55 8.46 8.32 1ugvA18 SER 70 HA 0.02 -0.07 0.28 -0.75 4.49 3.97 1ugvA18 SER 70 HB2 0.01 -0.01 -0.42 -0.04 3.95 3.49 1ugvA18 SER 70 HB3 0.01 0.03 0.22 -0.04 3.93 4.14 1ugvA18 SER 71 H 0.04 0.10 -0.15 -0.55 8.46 7.90 1ugvA18 SER 71 HA 0.07 0.12 0.27 -0.75 4.49 4.20 1ugvA18 SER 71 HB2 0.03 0.07 -0.44 -0.04 3.95 3.57 1ugvA18 SER 71 HB3 0.02 -0.04 -0.03 -0.04 3.93 3.85 1ugvA18 GLY 72 H 0.00 0.09 -0.06 -0.55 8.43 7.91 1ugvA18 GLY 72 HA2 -0.14 -0.00 0.14 -0.51 4.01 3.50 1ugvA18 GLY 72 HA3 -0.07 0.16 0.27 -0.51 4.01 3.86