============================================================================= 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 0.122 -11.934 12.208 -99.200 -91.000 TYR 17 0.840 -0.453 0.164 -10.937 -99.200 -91.000 HIS 23 0.900 -6.627 11.870 6.122 -99.200 -91.000 PHE 29 1.000 2.047 2.120 -0.854 -99.200 -91.000 PHE 35 1.000 1.998 -1.664 1.444 -99.200 -91.000 HIS 39 0.900 -5.525 -5.450 9.028 -99.200 -91.000 TRP 46 1.040 -9.741 3.508 0.713 -99.200 -91.000 TRP6 46 1.020 -7.762 4.453 -0.126 -99.200 -91.000 TYR 62 0.840 -1.598 3.206 -6.717 -99.200 -91.000 PHE 65 1.000 -4.652 -8.749 0.029 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugvA19 GLY 1 HA2 0.00 -0.14 0.21 -0.51 4.01 3.57 1ugvA19 GLY 1 HA3 0.00 -0.00 0.13 -0.51 4.01 3.63 1ugvA19 SER 2 H -0.00 -0.00 0.03 -0.55 8.46 7.94 1ugvA19 SER 2 HA -0.00 0.14 0.50 -0.75 4.49 4.37 1ugvA19 SER 2 HB2 -0.00 0.13 -0.35 -0.04 3.95 3.69 1ugvA19 SER 2 HB3 -0.01 -0.15 -0.04 -0.04 3.93 3.69 1ugvA19 SER 3 H -0.00 0.07 0.11 -0.55 8.46 8.09 1ugvA19 SER 3 HA -0.00 -0.01 0.41 -0.75 4.49 4.13 1ugvA19 SER 3 HB2 -0.00 0.18 -0.15 -0.04 3.95 3.93 1ugvA19 SER 3 HB3 -0.00 0.07 0.19 -0.04 3.93 4.14 1ugvA19 GLY 4 H -0.01 0.01 0.03 -0.55 8.43 7.91 1ugvA19 GLY 4 HA2 -0.01 0.13 0.40 -0.51 4.01 4.01 1ugvA19 GLY 4 HA3 -0.02 -0.02 0.24 -0.51 4.01 3.69 1ugvA19 SER 5 H -0.02 -0.06 0.10 -0.55 8.46 7.94 1ugvA19 SER 5 HA -0.01 0.30 0.99 -0.75 4.49 5.02 1ugvA19 SER 5 HB2 -0.01 0.04 0.03 -0.04 3.95 3.97 1ugvA19 SER 5 HB3 -0.01 0.09 0.02 -0.04 3.93 3.98 1ugvA19 SER 6 H -0.02 -0.12 0.16 -0.55 8.46 7.94 1ugvA19 SER 6 HA -0.01 0.25 0.84 -0.75 4.49 4.81 1ugvA19 SER 6 HB2 -0.01 -0.10 -0.03 -0.04 3.95 3.77 1ugvA19 SER 6 HB3 -0.01 0.05 0.05 -0.04 3.93 3.98 1ugvA19 GLY 7 H -0.02 -0.04 0.18 -0.55 8.43 8.01 1ugvA19 GLY 7 HA2 -0.04 -0.00 0.39 -0.51 4.01 3.85 1ugvA19 GLY 7 HA3 -0.06 0.08 0.37 -0.51 4.01 3.89 1ugvA19 THR 8 H -0.08 0.13 0.22 -0.55 8.28 8.00 1ugvA19 THR 8 HA -0.03 0.29 0.89 -0.75 4.39 4.79 1ugvA19 THR 8 HB 0.00 0.14 0.00 -0.04 4.32 4.42 1ugvA19 THR 8 HG23 -0.01 -0.03 -0.22 -0.04 1.22 0.92 1ugvA19 PRO 9 HA -0.06 0.06 0.54 -0.51 4.44 4.47 1ugvA19 PRO 9 HB2 0.17 0.01 0.24 -0.04 2.28 2.66 1ugvA19 PRO 9 HB3 0.10 0.01 0.12 -0.04 2.02 2.21 1ugvA19 PRO 9 HG2 0.06 0.04 0.12 -0.04 2.03 2.21 1ugvA19 PRO 9 HG3 0.04 0.03 0.09 -0.04 2.03 2.16 1ugvA19 PRO 9 HD2 0.02 0.11 0.14 -0.04 3.68 3.91 1ugvA19 PRO 9 HD3 0.00 0.16 0.21 -0.04 3.65 3.98 1ugvA19 PHE 10 H -0.36 0.49 0.09 -0.55 8.34 8.02 1ugvA19 PHE 10 HA 0.04 -0.00 0.37 -0.75 4.62 4.28 1ugvA19 PHE 10 HB2 0.03 0.20 0.02 -0.04 3.15 3.36 1ugvA19 PHE 10 HB3 0.04 -0.07 0.22 -0.04 3.06 3.22 1ugvA19 PHE 10 HD2 0.04 0.02 -0.21 -0.04 7.28 7.10 1ugvA19 PHE 10 HE2 0.03 0.01 -0.02 -0.04 7.38 7.36 1ugvA19 PHE 10 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 1ugvA19 ARG 11 H 0.23 0.11 0.25 -0.55 8.46 8.50 1ugvA19 ARG 11 HA 0.12 0.28 0.96 -0.75 4.34 4.96 1ugvA19 ARG 11 HB2 0.19 0.01 0.14 -0.04 1.90 2.20 1ugvA19 ARG 11 HB3 0.25 0.03 0.08 -0.04 1.80 2.12 1ugvA19 ARG 11 HG2 0.17 0.08 0.10 -0.04 1.67 1.98 1ugvA19 ARG 11 HG3 0.10 0.07 0.04 -0.04 1.67 1.84 1ugvA19 ARG 11 HD2 0.08 -0.06 -0.04 -0.04 3.22 3.16 1ugvA19 ARG 11 HD3 0.07 0.00 0.00 -0.04 3.22 3.26 1ugvA19 LYS 12 H 0.11 0.31 0.31 -0.55 8.42 8.59 1ugvA19 LYS 12 HA 0.02 0.18 0.86 -0.75 4.32 4.63 1ugvA19 LYS 12 HB2 0.03 -0.04 0.02 -0.04 1.87 1.84 1ugvA19 LYS 12 HB3 0.01 0.12 0.14 -0.04 1.79 2.03 1ugvA19 LYS 12 HG2 0.03 -0.13 0.11 -0.04 1.46 1.43 1ugvA19 LYS 12 HG3 0.07 -0.07 -0.68 -0.04 1.46 0.73 1ugvA19 LYS 12 HD2 0.00 -0.01 -0.10 -0.04 1.69 1.54 1ugvA19 LYS 12 HD3 0.02 0.00 -0.05 -0.04 1.68 1.62 1ugvA19 LYS 12 HE2 0.04 -0.04 -0.05 -0.04 2.99 2.89 1ugvA19 LYS 12 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.90 1ugvA19 ALA 13 H 0.02 0.39 0.29 -0.55 8.40 8.55 1ugvA19 ALA 13 HA -0.13 0.16 0.70 -0.75 4.34 4.31 1ugvA19 ALA 13 HB3 -0.45 -0.02 -0.20 -0.04 1.41 0.70 1ugvA19 LYS 14 H -0.03 0.18 -0.06 -0.55 8.42 7.95 1ugvA19 LYS 14 HA 0.00 0.43 1.02 -0.75 4.32 5.02 1ugvA19 LYS 14 HB2 -0.03 0.03 -0.07 -0.04 1.87 1.76 1ugvA19 LYS 14 HB3 -0.01 0.06 0.05 -0.04 1.79 1.84 1ugvA19 LYS 14 HG2 -0.03 -0.04 -0.44 -0.04 1.46 0.91 1ugvA19 LYS 14 HG3 -0.04 0.07 -0.14 -0.04 1.46 1.31 1ugvA19 LYS 14 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1ugvA19 LYS 14 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 1ugvA19 LYS 14 HE2 -0.04 -0.03 -0.09 -0.04 2.99 2.78 1ugvA19 LYS 14 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 1ugvA19 ALA 15 H 0.07 0.70 0.04 -0.55 8.40 8.66 1ugvA19 ALA 15 HA 0.22 0.20 0.57 -0.75 4.34 4.58 1ugvA19 ALA 15 HB3 0.37 0.01 -0.12 -0.04 1.41 1.63 1ugvA19 LEU 16 H 0.04 0.56 -0.03 -0.55 8.37 8.40 1ugvA19 LEU 16 HA -0.25 0.11 0.49 -0.75 4.35 3.95 1ugvA19 LEU 16 HB2 -0.09 -0.05 -0.07 -0.04 1.64 1.39 1ugvA19 LEU 16 HB3 -0.76 -0.01 -0.06 -0.04 1.64 0.77 1ugvA19 LEU 16 HG -0.03 -0.05 -0.52 -0.04 1.64 1.00 1ugvA19 LEU 16 HD13 0.07 -0.03 -0.10 -0.04 0.93 0.84 1ugvA19 LEU 16 HD23 -0.12 -0.00 -0.10 -0.04 0.89 0.63 1ugvA19 TYR 17 H -0.22 0.23 0.09 -0.55 8.29 7.84 1ugvA19 TYR 17 HA -0.14 0.16 0.92 -0.75 4.56 4.74 1ugvA19 TYR 17 HB2 -1.73 0.02 0.01 -0.04 3.06 1.32 1ugvA19 TYR 17 HB3 -0.30 0.04 0.06 -0.04 2.98 2.73 1ugvA19 TYR 17 HD2 -0.40 -0.02 0.02 -0.04 7.15 6.71 1ugvA19 TYR 17 HE2 -0.08 0.02 -0.04 -0.04 6.85 6.70 1ugvA19 ALA 18 H 0.08 0.13 0.18 -0.55 8.40 8.25 1ugvA19 ALA 18 HA 0.11 0.06 0.51 -0.75 4.34 4.27 1ugvA19 ALA 18 HB3 0.06 -0.02 0.20 -0.04 1.41 1.62 1ugvA19 CYS 19 H -0.23 0.43 0.35 -0.55 8.50 8.51 1ugvA19 CYS 19 HA 0.03 0.16 0.95 -0.75 4.58 4.96 1ugvA19 CYS 19 HB2 0.06 0.09 -0.05 -0.04 2.97 3.03 1ugvA19 CYS 19 HB3 -0.41 -0.01 0.03 -0.04 2.97 2.53 1ugvA19 LYS 20 H -0.07 0.21 0.11 -0.55 8.42 8.12 1ugvA19 LYS 20 HA -0.07 0.07 1.04 -0.75 4.32 4.60 1ugvA19 LYS 20 HB2 -0.02 -0.04 -0.02 -0.04 1.87 1.75 1ugvA19 LYS 20 HB3 -0.02 0.03 0.17 -0.04 1.79 1.92 1ugvA19 LYS 20 HG2 -0.01 0.09 -0.04 -0.04 1.46 1.46 1ugvA19 LYS 20 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 1ugvA19 LYS 20 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 1ugvA19 LYS 20 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 1ugvA19 LYS 20 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.89 1ugvA19 LYS 20 HE3 -0.01 -0.02 -0.13 -0.04 2.99 2.79 1ugvA19 ALA 21 H -0.04 0.09 -0.06 -0.55 8.40 7.84 1ugvA19 ALA 21 HA -0.01 -0.01 0.19 -0.75 4.34 3.76 1ugvA19 ALA 21 HB3 0.03 -0.01 -0.35 -0.04 1.41 1.04 1ugvA19 GLU 22 H 0.02 -0.18 0.05 -0.55 8.60 7.95 1ugvA19 GLU 22 HA 0.00 0.17 0.46 -0.75 4.29 4.18 1ugvA19 GLU 22 HB2 -0.01 0.01 -0.00 -0.04 2.09 2.05 1ugvA19 GLU 22 HB3 -0.00 0.21 -0.03 -0.04 1.99 2.13 1ugvA19 GLU 22 HG2 0.00 0.10 -0.10 -0.04 2.34 2.30 1ugvA19 GLU 22 HG3 0.02 -0.29 0.04 -0.04 2.34 2.07 1ugvA19 HIS 23 H 0.08 -0.03 0.12 -0.55 8.41 8.04 1ugvA19 HIS 23 HA -0.05 0.16 0.43 -0.75 4.63 4.42 1ugvA19 HIS 23 HB2 -0.10 0.08 0.16 -0.04 3.26 3.37 1ugvA19 HIS 23 HB3 -0.10 -0.26 0.25 -0.04 3.20 3.06 1ugvA19 HIS 23 HD2 -0.11 0.04 0.03 -0.04 6.97 6.89 1ugvA19 HIS 23 HE1 -0.05 0.06 -0.02 -0.04 7.75 7.68 1ugvA19 ASP 24 H 0.17 -0.18 0.05 -0.55 8.40 7.89 1ugvA19 ASP 24 HA 0.07 0.16 0.30 -0.75 4.63 4.41 1ugvA19 ASP 24 HB2 0.12 0.27 -0.12 -0.04 2.71 2.94 1ugvA19 ASP 24 HB3 0.26 -0.14 -0.01 -0.04 2.70 2.78 1ugvA19 SER 25 H -0.07 0.06 0.17 -0.55 8.46 8.07 1ugvA19 SER 25 HA -0.03 0.23 0.54 -0.75 4.49 4.47 1ugvA19 SER 25 HB2 -0.17 0.03 0.14 -0.04 3.95 3.92 1ugvA19 SER 25 HB3 -0.32 -0.09 0.13 -0.04 3.93 3.60 1ugvA19 GLU 26 H -0.14 -0.23 -0.02 -0.55 8.60 7.66 1ugvA19 GLU 26 HA -0.04 0.08 0.45 -0.75 4.29 4.02 1ugvA19 GLU 26 HB2 -0.02 -0.24 0.04 -0.04 2.09 1.83 1ugvA19 GLU 26 HB3 0.02 0.14 0.11 -0.04 1.99 2.22 1ugvA19 GLU 26 HG2 -0.29 0.08 0.03 -0.04 2.34 2.12 1ugvA19 GLU 26 HG3 -0.29 -0.12 0.10 -0.04 2.34 2.00 1ugvA19 LEU 27 H 0.17 0.31 0.26 -0.55 8.37 8.56 1ugvA19 LEU 27 HA 0.14 0.24 0.87 -0.75 4.35 4.85 1ugvA19 LEU 27 HB2 0.43 -0.05 -0.09 -0.04 1.64 1.89 1ugvA19 LEU 27 HB3 0.30 0.04 -0.02 -0.04 1.64 1.92 1ugvA19 LEU 27 HG 0.11 -0.13 -0.39 -0.04 1.64 1.19 1ugvA19 LEU 27 HD13 0.12 -0.02 -0.24 -0.04 0.93 0.75 1ugvA19 LEU 27 HD23 0.08 0.09 -0.32 -0.04 0.89 0.70 1ugvA19 SER 28 H 0.17 0.26 0.14 -0.55 8.46 8.48 1ugvA19 SER 28 HA -0.13 0.25 1.10 -0.75 4.49 4.96 1ugvA19 SER 28 HB2 -0.02 0.10 0.17 -0.04 3.95 4.16 1ugvA19 SER 28 HB3 0.01 -0.15 0.05 -0.04 3.93 3.80 1ugvA19 PHE 29 H -0.44 0.64 0.40 -0.55 8.34 8.38 1ugvA19 PHE 29 HA 0.02 0.11 0.53 -0.75 4.62 4.52 1ugvA19 PHE 29 HB2 -0.04 -0.03 0.06 -0.04 3.15 3.11 1ugvA19 PHE 29 HB3 -0.00 0.12 -0.11 -0.04 3.06 3.02 1ugvA19 PHE 29 HD2 0.23 -0.01 -0.58 -0.04 7.28 6.88 1ugvA19 PHE 29 HE2 0.30 0.07 -0.08 -0.04 7.38 7.63 1ugvA19 PHE 29 HZ 0.21 -0.04 -0.05 -0.04 7.32 7.41 1ugvA19 THR 30 H 0.18 0.19 0.16 -0.55 8.28 8.27 1ugvA19 THR 30 HA 0.10 0.07 0.99 -0.75 4.39 4.80 1ugvA19 THR 30 HB 0.04 0.05 0.07 -0.04 4.32 4.44 1ugvA19 THR 30 HG23 0.04 0.02 -0.21 -0.04 1.22 1.03 1ugvA19 ALA 31 H 0.07 0.02 0.02 -0.55 8.40 7.97 1ugvA19 ALA 31 HA 0.06 0.07 -0.18 -0.75 4.34 3.55 1ugvA19 ALA 31 HB3 -0.06 0.04 -0.03 -0.04 1.41 1.32 1ugvA19 GLY 32 H 0.00 0.83 0.14 -0.55 8.43 8.85 1ugvA19 GLY 32 HA2 -0.04 0.00 0.32 -0.51 4.01 3.78 1ugvA19 GLY 32 HA3 -0.03 0.13 0.78 -0.51 4.01 4.37 1ugvA19 THR 33 H -0.01 0.66 -0.21 -0.55 8.28 8.17 1ugvA19 THR 33 HA -0.16 -0.03 0.39 -0.75 4.39 3.84 1ugvA19 THR 33 HB -0.09 -0.02 0.07 -0.04 4.32 4.24 1ugvA19 THR 33 HG23 -0.58 0.02 -0.14 -0.04 1.22 0.48 1ugvA19 VAL 34 H -0.23 0.09 0.25 -0.55 8.24 7.80 1ugvA19 VAL 34 HA -0.16 0.35 1.10 -0.75 4.13 4.66 1ugvA19 VAL 34 HB -0.11 -0.07 0.16 -0.04 2.12 2.06 1ugvA19 VAL 34 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.75 1ugvA19 VAL 34 HG23 -0.06 0.05 -0.04 -0.04 0.95 0.86 1ugvA19 PHE 35 H 0.07 0.75 0.37 -0.55 8.34 8.98 1ugvA19 PHE 35 HA -0.14 0.16 0.81 -0.75 4.62 4.71 1ugvA19 PHE 35 HB2 -0.21 -0.16 0.04 -0.04 3.15 2.78 1ugvA19 PHE 35 HB3 -0.18 0.02 -0.21 -0.04 3.06 2.65 1ugvA19 PHE 35 HD2 -0.24 0.07 -0.29 -0.04 7.28 6.78 1ugvA19 PHE 35 HE2 -0.52 -0.01 -0.21 -0.04 7.38 6.60 1ugvA19 PHE 35 HZ -3.85 0.01 -0.20 -0.04 7.32 3.24 1ugvA19 ASP 36 H -0.01 0.40 0.24 -0.55 8.40 8.48 1ugvA19 ASP 36 HA -0.01 0.10 0.65 -0.75 4.63 4.61 1ugvA19 ASP 36 HB2 -0.05 0.07 0.24 -0.04 2.71 2.94 1ugvA19 ASP 36 HB3 -0.08 0.02 -0.01 -0.04 2.70 2.59 1ugvA19 ASN 37 H 0.01 0.24 0.21 -0.55 8.53 8.44 1ugvA19 ASN 37 HA 0.07 0.06 0.52 -0.75 4.76 4.66 1ugvA19 ASN 37 HB2 -0.27 -0.06 -0.17 -0.04 2.88 2.34 1ugvA19 ASN 37 HB3 -0.16 0.05 0.27 -0.04 2.79 2.91 1ugvA19 ASN 37 HD21 -0.46 -0.01 -0.03 -0.04 7.03 6.49 1ugvA19 ASN 37 HD22 -0.30 -0.01 -0.01 -0.04 7.74 7.37 1ugvA19 VAL 38 H 0.05 0.34 -0.00 -0.55 8.24 8.07 1ugvA19 VAL 38 HA -0.22 0.20 0.71 -0.75 4.13 4.07 1ugvA19 VAL 38 HB -0.07 -0.02 -0.30 -0.04 2.12 1.69 1ugvA19 VAL 38 HG13 -0.35 -0.01 -0.28 -0.04 0.97 0.29 1ugvA19 VAL 38 HG23 -0.13 0.03 -0.29 -0.04 0.95 0.53 1ugvA19 HIS 39 H -0.09 0.18 0.03 -0.55 8.41 7.99 1ugvA19 HIS 39 HA 0.19 0.08 0.42 -0.75 4.63 4.57 1ugvA19 HIS 39 HB2 0.09 0.06 0.08 -0.04 3.26 3.44 1ugvA19 HIS 39 HB3 0.11 0.12 -0.08 -0.04 3.20 3.31 1ugvA19 HIS 39 HD2 0.05 -0.33 -0.33 -0.04 6.97 6.32 1ugvA19 HIS 39 HE1 0.03 -0.06 -0.07 -0.04 7.75 7.61 1ugvA19 PRO 40 HA 0.17 -0.03 0.67 -0.51 4.44 4.75 1ugvA19 PRO 40 HB2 0.08 0.16 0.12 -0.04 2.28 2.60 1ugvA19 PRO 40 HB3 0.11 -0.06 0.09 -0.04 2.02 2.12 1ugvA19 PRO 40 HG2 0.05 0.08 0.16 -0.04 2.03 2.28 1ugvA19 PRO 40 HG3 0.06 0.01 0.10 -0.04 2.03 2.15 1ugvA19 PRO 40 HD2 0.15 0.14 0.20 -0.04 3.68 4.13 1ugvA19 PRO 40 HD3 0.20 0.09 0.19 -0.04 3.65 4.08 1ugvA19 SER 41 H 0.18 0.23 0.48 -0.55 8.46 8.80 1ugvA19 SER 41 HA 0.11 0.08 0.29 -0.75 4.49 4.22 1ugvA19 SER 41 HB2 0.09 -0.00 0.07 -0.04 3.95 4.07 1ugvA19 SER 41 HB3 0.16 0.01 -0.23 -0.04 3.93 3.82 1ugvA19 GLN 42 H 0.04 0.04 0.14 -0.55 8.47 8.15 1ugvA19 GLN 42 HA 0.03 0.26 0.76 -0.75 4.36 4.65 1ugvA19 GLN 42 HB2 0.01 -0.04 0.09 -0.04 2.15 2.16 1ugvA19 GLN 42 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.95 1ugvA19 GLN 42 HG2 0.00 0.06 0.01 -0.04 2.40 2.43 1ugvA19 GLN 42 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.35 1ugvA19 GLN 42 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1ugvA19 GLN 42 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1ugvA19 GLU 43 H 0.09 -0.07 -0.06 -0.55 8.60 8.01 1ugvA19 GLU 43 HA 0.08 0.19 0.60 -0.75 4.29 4.41 1ugvA19 GLU 43 HB2 0.09 -0.09 -0.01 -0.04 2.09 2.04 1ugvA19 GLU 43 HB3 0.23 0.12 -0.09 -0.04 1.99 2.21 1ugvA19 GLU 43 HG2 -0.27 -0.03 -0.03 -0.04 2.34 1.97 1ugvA19 GLU 43 HG3 -0.06 0.07 0.00 -0.04 2.34 2.31 1ugvA19 PRO 44 HA 0.10 0.07 0.52 -0.51 4.44 4.63 1ugvA19 PRO 44 HB2 0.09 0.03 0.01 -0.04 2.28 2.36 1ugvA19 PRO 44 HB3 0.07 0.05 0.07 -0.04 2.02 2.18 1ugvA19 PRO 44 HG2 0.16 0.02 0.10 -0.04 2.03 2.27 1ugvA19 PRO 44 HG3 0.09 0.06 0.08 -0.04 2.03 2.22 1ugvA19 PRO 44 HD2 0.24 0.06 0.15 -0.04 3.68 4.08 1ugvA19 PRO 44 HD3 0.11 0.18 0.21 -0.04 3.65 4.10 1ugvA19 GLY 45 H 0.05 0.19 0.17 -0.55 8.43 8.29 1ugvA19 GLY 45 HA2 -0.07 0.01 0.31 -0.51 4.01 3.75 1ugvA19 GLY 45 HA3 -0.19 0.07 0.43 -0.51 4.01 3.82 1ugvA19 TRP 46 H 0.16 0.35 -0.13 -0.55 7.97 7.81 1ugvA19 TRP 46 HA 0.01 0.10 0.90 -0.75 4.62 4.87 1ugvA19 TRP 46 HB2 0.00 -0.06 -0.22 -0.04 3.23 2.91 1ugvA19 TRP 46 HB3 -0.01 -0.02 -0.08 -0.04 3.23 3.08 1ugvA19 TRP 46 HD1 -0.00 0.04 -0.43 -0.04 7.22 6.79 1ugvA19 TRP 46 HE1 -0.01 -0.00 -0.04 -0.04 10.20 10.11 1ugvA19 TRP 46 HE3 -0.02 0.04 -0.52 -0.04 7.59 7.06 1ugvA19 TRP 46 HZ2 -0.03 0.02 -0.02 -0.04 7.44 7.36 1ugvA19 TRP 46 HZ3 -0.03 0.01 -0.17 -0.04 7.13 6.89 1ugvA19 TRP 46 HH2 -0.07 0.01 -0.04 -0.04 7.19 7.05 1ugvA19 LEU 47 H 0.15 0.88 0.34 -0.55 8.37 9.19 1ugvA19 LEU 47 HA 0.14 0.08 0.98 -0.75 4.35 4.80 1ugvA19 LEU 47 HB2 -0.12 -0.03 -0.09 -0.04 1.64 1.35 1ugvA19 LEU 47 HB3 -0.05 0.02 -0.05 -0.04 1.64 1.52 1ugvA19 LEU 47 HG 0.01 -0.09 -0.15 -0.04 1.64 1.37 1ugvA19 LEU 47 HD13 -0.16 0.01 -0.17 -0.04 0.93 0.57 1ugvA19 LEU 47 HD23 0.20 0.01 -0.27 -0.04 0.89 0.79 1ugvA19 GLU 48 H 0.14 1.13 0.40 -0.55 8.60 9.72 1ugvA19 GLU 48 HA 0.01 0.34 1.19 -0.75 4.29 5.08 1ugvA19 GLU 48 HB2 0.16 -0.17 -0.04 -0.04 2.09 2.00 1ugvA19 GLU 48 HB3 0.47 0.02 0.10 -0.04 1.99 2.54 1ugvA19 GLU 48 HG2 0.18 0.01 -0.11 -0.04 2.34 2.38 1ugvA19 GLU 48 HG3 0.06 0.33 0.05 -0.04 2.34 2.73 1ugvA19 GLY 49 H -0.13 0.17 0.07 -0.55 8.43 8.00 1ugvA19 GLY 49 HA2 -0.30 0.53 1.02 -0.51 4.01 4.75 1ugvA19 GLY 49 HA3 -0.16 -0.12 0.21 -0.51 4.01 3.43 1ugvA19 THR 50 H -0.04 0.62 0.14 -0.55 8.28 8.46 1ugvA19 THR 50 HA 0.01 0.21 0.80 -0.75 4.39 4.65 1ugvA19 THR 50 HB -0.06 0.12 0.16 -0.04 4.32 4.50 1ugvA19 THR 50 HG23 -0.03 -0.05 -0.27 -0.04 1.22 0.83 1ugvA19 LEU 51 H 0.07 0.89 0.22 -0.55 8.37 9.01 1ugvA19 LEU 51 HA -0.04 0.07 0.90 -0.75 4.35 4.53 1ugvA19 LEU 51 HB2 0.23 -0.07 -0.10 -0.04 1.64 1.66 1ugvA19 LEU 51 HB3 0.17 0.12 0.07 -0.04 1.64 1.95 1ugvA19 LEU 51 HG 0.07 0.06 -0.17 -0.04 1.64 1.56 1ugvA19 LEU 51 HD13 -0.16 -0.01 0.02 -0.04 0.93 0.73 1ugvA19 LEU 51 HD23 0.16 0.06 -0.18 -0.04 0.89 0.89 1ugvA19 ASN 52 H -0.07 0.17 0.19 -0.55 8.53 8.27 1ugvA19 ASN 52 HA -0.03 0.02 0.37 -0.75 4.76 4.36 1ugvA19 ASN 52 HB2 -0.01 0.01 0.15 -0.04 2.88 2.99 1ugvA19 ASN 52 HB3 -0.02 -0.02 0.04 -0.04 2.79 2.75 1ugvA19 ASN 52 HD21 0.01 -0.04 0.11 -0.04 7.03 7.06 1ugvA19 ASN 52 HD22 0.02 0.00 0.03 -0.04 7.74 7.75 1ugvA19 GLY 53 H -0.03 0.07 -0.24 -0.55 8.43 7.69 1ugvA19 GLY 53 HA2 -0.02 -0.02 0.17 -0.51 4.01 3.63 1ugvA19 GLY 53 HA3 -0.01 0.03 0.31 -0.51 4.01 3.82 1ugvA19 LYS 54 H 0.01 0.24 -0.77 -0.55 8.42 7.35 1ugvA19 LYS 54 HA 0.01 0.07 0.88 -0.75 4.32 4.52 1ugvA19 LYS 54 HB2 0.02 0.09 -0.11 -0.04 1.87 1.84 1ugvA19 LYS 54 HB3 0.04 0.01 0.10 -0.04 1.79 1.90 1ugvA19 LYS 54 HG2 0.03 0.08 -0.12 -0.04 1.46 1.42 1ugvA19 LYS 54 HG3 0.02 -0.03 0.11 -0.04 1.46 1.51 1ugvA19 LYS 54 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 1ugvA19 LYS 54 HD3 0.04 -0.06 0.00 -0.04 1.68 1.62 1ugvA19 LYS 54 HE2 0.03 0.07 0.02 -0.04 2.99 3.07 1ugvA19 LYS 54 HE3 0.02 0.00 0.03 -0.04 2.99 3.01 1ugvA19 THR 55 H 0.01 0.14 0.13 -0.55 8.28 8.02 1ugvA19 THR 55 HA 0.01 0.28 0.98 -0.75 4.39 4.91 1ugvA19 THR 55 HB 0.01 -0.04 0.11 -0.04 4.32 4.37 1ugvA19 THR 55 HG23 0.02 0.01 -0.07 -0.04 1.22 1.15 1ugvA19 GLY 56 H 0.02 0.45 0.32 -0.55 8.43 8.67 1ugvA19 GLY 56 HA2 0.00 0.03 0.50 -0.51 4.01 4.03 1ugvA19 GLY 56 HA3 0.03 0.25 0.34 -0.51 4.01 4.12 1ugvA19 LEU 57 H -0.03 0.24 -0.10 -0.55 8.37 7.94 1ugvA19 LEU 57 HA 0.05 0.29 0.92 -0.75 4.35 4.86 1ugvA19 LEU 57 HB2 -0.22 -0.13 -0.00 -0.04 1.64 1.25 1ugvA19 LEU 57 HB3 -0.11 0.02 -0.02 -0.04 1.64 1.49 1ugvA19 LEU 57 HG -0.12 -0.00 -0.14 -0.04 1.64 1.34 1ugvA19 LEU 57 HD13 -0.36 -0.01 -0.04 -0.04 0.93 0.47 1ugvA19 LEU 57 HD23 -0.00 0.02 -0.12 -0.04 0.89 0.75 1ugvA19 ILE 58 H 0.20 0.90 0.39 -0.55 8.25 9.18 1ugvA19 ILE 58 HA 0.30 0.21 0.87 -0.75 4.18 4.81 1ugvA19 ILE 58 HB -0.25 -0.09 -0.13 -0.04 1.89 1.38 1ugvA19 ILE 58 HG12 -0.30 0.04 -0.22 -0.04 1.49 0.96 1ugvA19 ILE 58 HG13 0.01 0.06 -0.99 -0.04 1.21 0.24 1ugvA19 ILE 58 HG23 -0.37 0.02 -0.26 -0.04 0.93 0.28 1ugvA19 ILE 58 HD13 -0.52 -0.00 -0.26 -0.04 0.88 0.05 1ugvA19 PRO 59 HA -0.78 0.18 0.66 -0.51 4.44 3.99 1ugvA19 PRO 59 HB2 -0.22 -0.02 -0.04 -0.04 2.28 1.95 1ugvA19 PRO 59 HB3 -0.62 0.10 0.07 -0.04 2.02 1.52 1ugvA19 PRO 59 HG2 0.10 0.06 0.05 -0.04 2.03 2.20 1ugvA19 PRO 59 HG3 0.00 0.08 0.04 -0.04 2.03 2.10 1ugvA19 PRO 59 HD2 0.43 0.13 0.11 -0.04 3.68 4.31 1ugvA19 PRO 59 HD3 0.42 0.19 0.17 -0.04 3.65 4.39 1ugvA19 GLU 60 H -0.33 0.42 0.15 -0.55 8.60 8.29 1ugvA19 GLU 60 HA -0.04 0.04 0.27 -0.75 4.29 3.79 1ugvA19 GLU 60 HB2 0.00 -0.03 -0.09 -0.04 2.09 1.93 1ugvA19 GLU 60 HB3 -0.14 0.08 -0.06 -0.04 1.99 1.83 1ugvA19 GLU 60 HG2 -0.00 0.05 -0.23 -0.04 2.34 2.12 1ugvA19 GLU 60 HG3 0.09 -0.01 0.05 -0.04 2.34 2.43 1ugvA19 ASN 61 H -0.19 0.08 -0.46 -0.55 8.53 7.42 1ugvA19 ASN 61 HA 0.03 0.19 0.62 -0.75 4.76 4.85 1ugvA19 ASN 61 HB2 0.01 0.04 0.18 -0.04 2.88 3.06 1ugvA19 ASN 61 HB3 -0.08 0.00 0.06 -0.04 2.79 2.73 1ugvA19 ASN 61 HD21 0.05 0.02 -0.01 -0.04 7.03 7.04 1ugvA19 ASN 61 HD22 -0.16 -0.00 -0.06 -0.04 7.74 7.47 1ugvA19 TYR 62 H 0.14 0.32 -0.63 -0.55 8.29 7.56 1ugvA19 TYR 62 HA 0.27 0.13 0.74 -0.75 4.56 4.94 1ugvA19 TYR 62 HB2 0.05 -0.09 -0.10 -0.04 3.06 2.88 1ugvA19 TYR 62 HB3 0.26 -0.02 0.08 -0.04 2.98 3.25 1ugvA19 TYR 62 HD2 0.09 0.12 -0.06 -0.04 7.15 7.26 1ugvA19 TYR 62 HE2 -0.07 0.05 -0.49 -0.04 6.85 6.30 1ugvA19 VAL 63 H 0.09 0.29 -0.01 -0.55 8.24 8.06 1ugvA19 VAL 63 HA 0.05 0.20 0.76 -0.75 4.13 4.38 1ugvA19 VAL 63 HB -0.22 -0.15 -0.13 -0.04 2.12 1.58 1ugvA19 VAL 63 HG13 -0.23 0.03 -0.47 -0.04 0.97 0.27 1ugvA19 VAL 63 HG23 -0.14 0.03 -0.11 -0.04 0.95 0.70 1ugvA19 GLU 64 H -0.06 -0.02 -0.03 -0.55 8.60 7.95 1ugvA19 GLU 64 HA 0.07 0.13 0.72 -0.75 4.29 4.45 1ugvA19 GLU 64 HB2 0.00 0.06 -0.05 -0.04 2.09 2.06 1ugvA19 GLU 64 HB3 -0.01 0.11 0.02 -0.04 1.99 2.07 1ugvA19 GLU 64 HG2 0.01 -0.05 0.01 -0.04 2.34 2.28 1ugvA19 GLU 64 HG3 0.05 0.13 -0.15 -0.04 2.34 2.34 1ugvA19 PHE 65 H 0.21 0.11 0.03 -0.55 8.34 8.14 1ugvA19 PHE 65 HA 0.02 0.06 0.54 -0.75 4.62 4.49 1ugvA19 PHE 65 HB2 0.01 -0.02 0.09 -0.04 3.15 3.18 1ugvA19 PHE 65 HB3 0.01 0.09 -0.06 -0.04 3.06 3.06 1ugvA19 PHE 65 HD2 0.01 0.06 0.00 -0.04 7.28 7.31 1ugvA19 PHE 65 HE2 0.01 0.02 -0.15 -0.04 7.38 7.21 1ugvA19 PHE 65 HZ 0.02 -0.04 -0.20 -0.04 7.32 7.06 1ugvA19 LEU 66 H 0.11 0.39 0.32 -0.55 8.37 8.64 1ugvA19 LEU 66 HA 0.06 0.20 0.94 -0.75 4.35 4.80 1ugvA19 LEU 66 HB2 0.04 -0.05 0.04 -0.04 1.64 1.63 1ugvA19 LEU 66 HB3 0.03 0.02 0.05 -0.04 1.64 1.70 1ugvA19 LEU 66 HG 0.02 0.04 -0.09 -0.04 1.64 1.56 1ugvA19 LEU 66 HD13 0.00 -0.05 -0.28 -0.04 0.93 0.56 1ugvA19 LEU 66 HD23 0.00 0.01 -0.04 -0.04 0.89 0.83 1ugvA19 SER 67 H 0.04 0.35 0.23 -0.55 8.46 8.54 1ugvA19 SER 67 HA 0.04 0.08 0.49 -0.75 4.49 4.35 1ugvA19 SER 67 HB2 0.06 0.08 -0.31 -0.04 3.95 3.75 1ugvA19 SER 67 HB3 0.03 -0.00 -0.16 -0.04 3.93 3.76 1ugvA19 GLY 68 H 0.02 0.22 0.14 -0.55 8.43 8.26 1ugvA19 GLY 68 HA2 0.01 0.18 0.77 -0.51 4.01 4.46 1ugvA19 GLY 68 HA3 0.01 0.08 0.23 -0.51 4.01 3.82 1ugvA19 PRO 69 HA 0.00 -0.01 0.56 -0.51 4.44 4.47 1ugvA19 PRO 69 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 1ugvA19 PRO 69 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 1ugvA19 PRO 69 HG2 0.00 0.06 0.12 -0.04 2.03 2.16 1ugvA19 PRO 69 HG3 0.00 0.03 0.08 -0.04 2.03 2.11 1ugvA19 PRO 69 HD2 0.01 0.14 0.21 -0.04 3.68 4.00 1ugvA19 PRO 69 HD3 0.01 0.14 0.21 -0.04 3.65 3.96 1ugvA19 SER 70 H 0.00 0.05 0.14 -0.55 8.46 8.11 1ugvA19 SER 70 HA -0.00 -0.12 0.40 -0.75 4.49 4.02 1ugvA19 SER 70 HB2 -0.00 -0.05 -0.29 -0.04 3.95 3.57 1ugvA19 SER 70 HB3 0.00 0.15 0.14 -0.04 3.93 4.18 1ugvA19 SER 71 H -0.00 -0.07 0.09 -0.55 8.46 7.93 1ugvA19 SER 71 HA 0.00 0.33 0.92 -0.75 4.49 4.99 1ugvA19 SER 71 HB2 0.00 -0.08 0.07 -0.04 3.95 3.90 1ugvA19 SER 71 HB3 0.00 0.04 -0.05 -0.04 3.93 3.88 1ugvA19 GLY 72 H -0.00 -0.00 0.05 -0.55 8.43 7.93 1ugvA19 GLY 72 HA2 -0.00 0.29 0.61 -0.51 4.01 4.40 1ugvA19 GLY 72 HA3 -0.00 0.05 0.17 -0.51 4.01 3.71