============================================================================= 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 2.567 -10.891 9.805 -99.200 -91.000 TYR 17 0.840 -0.511 0.404 -10.752 -99.200 -91.000 HIS 23 0.900 -7.606 10.026 4.456 -99.200 -91.000 PHE 29 1.000 2.162 2.066 -0.814 -99.200 -91.000 PHE 35 1.000 2.263 -1.834 1.035 -99.200 -91.000 HIS 39 0.900 -4.371 -5.439 9.277 -99.200 -91.000 TRP 46 1.040 -9.390 3.865 0.604 -99.200 -91.000 TRP6 46 1.020 -7.325 4.755 -0.073 -99.200 -91.000 TYR 62 0.840 -1.851 3.301 -6.586 -99.200 -91.000 PHE 65 1.000 -4.782 -8.512 0.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugvA20 GLY 1 HA2 0.01 -0.12 0.17 -0.51 4.01 3.56 1ugvA20 GLY 1 HA3 0.01 -0.04 0.12 -0.51 4.01 3.59 1ugvA20 SER 2 H 0.01 0.03 0.04 -0.55 8.46 7.99 1ugvA20 SER 2 HA 0.01 -0.06 0.39 -0.75 4.49 4.08 1ugvA20 SER 2 HB2 0.01 -0.05 -0.08 -0.04 3.95 3.79 1ugvA20 SER 2 HB3 0.01 0.20 0.04 -0.04 3.93 4.15 1ugvA20 SER 3 H 0.01 0.22 0.09 -0.55 8.46 8.23 1ugvA20 SER 3 HA 0.00 0.06 0.50 -0.75 4.49 4.30 1ugvA20 SER 3 HB2 0.00 0.11 -0.51 -0.04 3.95 3.52 1ugvA20 SER 3 HB3 -0.00 -0.03 -0.11 -0.04 3.93 3.75 1ugvA20 GLY 4 H -0.00 0.03 0.07 -0.55 8.43 7.98 1ugvA20 GLY 4 HA2 -0.00 0.02 0.28 -0.51 4.01 3.80 1ugvA20 GLY 4 HA3 0.00 0.18 0.74 -0.51 4.01 4.42 1ugvA20 SER 5 H -0.01 -0.04 0.14 -0.55 8.46 8.00 1ugvA20 SER 5 HA -0.00 0.20 0.78 -0.75 4.49 4.71 1ugvA20 SER 5 HB2 -0.01 -0.12 0.03 -0.04 3.95 3.81 1ugvA20 SER 5 HB3 -0.01 0.13 0.01 -0.04 3.93 4.03 1ugvA20 SER 6 H -0.02 -0.04 0.12 -0.55 8.46 7.97 1ugvA20 SER 6 HA -0.02 0.02 0.35 -0.75 4.49 4.08 1ugvA20 SER 6 HB2 -0.01 0.27 0.09 -0.04 3.95 4.26 1ugvA20 SER 6 HB3 -0.01 -0.03 0.13 -0.04 3.93 3.98 1ugvA20 GLY 7 H -0.02 0.10 0.12 -0.55 8.43 8.09 1ugvA20 GLY 7 HA2 -0.02 0.00 0.40 -0.51 4.01 3.88 1ugvA20 GLY 7 HA3 -0.02 0.15 0.67 -0.51 4.01 4.30 1ugvA20 THR 8 H -0.03 0.39 0.22 -0.55 8.28 8.30 1ugvA20 THR 8 HA -0.07 0.08 0.62 -0.75 4.39 4.26 1ugvA20 THR 8 HB -0.04 -0.02 -0.24 -0.04 4.32 3.98 1ugvA20 THR 8 HG23 -0.03 0.06 -0.04 -0.04 1.22 1.17 1ugvA20 PRO 9 HA -0.14 0.09 0.49 -0.51 4.44 4.37 1ugvA20 PRO 9 HB2 -1.13 -0.09 0.19 -0.04 2.28 1.20 1ugvA20 PRO 9 HB3 -0.31 0.00 0.11 -0.04 2.02 1.78 1ugvA20 PRO 9 HG2 -0.49 0.06 0.03 -0.04 2.03 1.58 1ugvA20 PRO 9 HG3 -0.27 0.01 0.05 -0.04 2.03 1.78 1ugvA20 PRO 9 HD2 -0.17 0.14 0.17 -0.04 3.68 3.77 1ugvA20 PRO 9 HD3 -0.13 0.10 0.15 -0.04 3.65 3.73 1ugvA20 PHE 10 H -0.43 0.01 0.14 -0.55 8.34 7.51 1ugvA20 PHE 10 HA 0.00 0.08 0.36 -0.75 4.62 4.32 1ugvA20 PHE 10 HB2 0.01 -0.08 0.26 -0.04 3.15 3.30 1ugvA20 PHE 10 HB3 -0.03 0.03 0.17 -0.04 3.06 3.19 1ugvA20 PHE 10 HD2 0.01 0.16 -0.02 -0.04 7.28 7.39 1ugvA20 PHE 10 HE2 0.01 0.00 -0.01 -0.04 7.38 7.35 1ugvA20 PHE 10 HZ 0.01 0.02 -0.02 -0.04 7.32 7.28 1ugvA20 ARG 11 H 0.29 0.08 0.24 -0.55 8.46 8.51 1ugvA20 ARG 11 HA 0.15 0.31 0.93 -0.75 4.34 4.98 1ugvA20 ARG 11 HB2 0.21 0.03 0.19 -0.04 1.90 2.30 1ugvA20 ARG 11 HB3 0.32 0.03 0.17 -0.04 1.80 2.29 1ugvA20 ARG 11 HG2 0.19 -0.00 0.16 -0.04 1.67 1.97 1ugvA20 ARG 11 HG3 0.11 0.10 0.05 -0.04 1.67 1.89 1ugvA20 ARG 11 HD2 0.11 0.01 0.05 -0.04 3.22 3.34 1ugvA20 ARG 11 HD3 0.09 -0.04 0.02 -0.04 3.22 3.25 1ugvA20 LYS 12 H 0.20 0.28 0.28 -0.55 8.42 8.63 1ugvA20 LYS 12 HA 0.13 0.32 0.81 -0.75 4.32 4.82 1ugvA20 LYS 12 HB2 0.09 0.01 -0.01 -0.04 1.87 1.93 1ugvA20 LYS 12 HB3 0.08 -0.05 0.07 -0.04 1.79 1.85 1ugvA20 LYS 12 HG2 0.23 -0.05 0.07 -0.04 1.46 1.67 1ugvA20 LYS 12 HG3 0.23 -0.03 -0.77 -0.04 1.46 0.85 1ugvA20 LYS 12 HD2 0.08 0.02 -0.12 -0.04 1.69 1.64 1ugvA20 LYS 12 HD3 0.09 -0.02 -0.12 -0.04 1.68 1.59 1ugvA20 LYS 12 HE2 0.24 -0.04 -0.07 -0.04 2.99 3.08 1ugvA20 LYS 12 HE3 0.27 0.03 -0.11 -0.04 2.99 3.13 1ugvA20 ALA 13 H 0.05 0.35 0.25 -0.55 8.40 8.51 1ugvA20 ALA 13 HA -0.09 0.06 0.39 -0.75 4.34 3.95 1ugvA20 ALA 13 HB3 -0.42 0.00 -0.26 -0.04 1.41 0.69 1ugvA20 LYS 14 H -0.03 0.34 -0.03 -0.55 8.42 8.14 1ugvA20 LYS 14 HA -0.08 0.34 0.92 -0.75 4.32 4.74 1ugvA20 LYS 14 HB2 -0.05 -0.01 -0.13 -0.04 1.87 1.64 1ugvA20 LYS 14 HB3 -0.03 0.11 0.05 -0.04 1.79 1.88 1ugvA20 LYS 14 HG2 -0.06 0.01 -0.42 -0.04 1.46 0.95 1ugvA20 LYS 14 HG3 -0.08 -0.07 -0.18 -0.04 1.46 1.09 1ugvA20 LYS 14 HD2 -0.06 -0.00 -0.07 -0.04 1.69 1.51 1ugvA20 LYS 14 HD3 -0.05 -0.01 -0.10 -0.04 1.68 1.48 1ugvA20 LYS 14 HE2 -0.06 0.00 -0.11 -0.04 2.99 2.78 1ugvA20 LYS 14 HE3 -0.05 0.00 -0.05 -0.04 2.99 2.85 1ugvA20 ALA 15 H -0.12 0.60 0.24 -0.55 8.40 8.57 1ugvA20 ALA 15 HA 0.13 0.25 0.68 -0.75 4.34 4.64 1ugvA20 ALA 15 HB3 0.02 0.02 -0.04 -0.04 1.41 1.37 1ugvA20 LEU 16 H 0.02 0.68 0.06 -0.55 8.37 8.58 1ugvA20 LEU 16 HA -0.29 0.09 0.53 -0.75 4.35 3.93 1ugvA20 LEU 16 HB2 -0.26 -0.02 0.00 -0.04 1.64 1.32 1ugvA20 LEU 16 HB3 -0.82 -0.01 -0.04 -0.04 1.64 0.73 1ugvA20 LEU 16 HG -0.05 -0.05 -0.48 -0.04 1.64 1.02 1ugvA20 LEU 16 HD13 0.06 0.01 -0.16 -0.04 0.93 0.80 1ugvA20 LEU 16 HD23 -0.12 0.00 -0.16 -0.04 0.89 0.57 1ugvA20 TYR 17 H -0.10 0.23 0.13 -0.55 8.29 8.00 1ugvA20 TYR 17 HA -0.07 0.16 0.92 -0.75 4.56 4.82 1ugvA20 TYR 17 HB2 -1.28 0.03 -0.01 -0.04 3.06 1.77 1ugvA20 TYR 17 HB3 -0.22 0.03 0.07 -0.04 2.98 2.82 1ugvA20 TYR 17 HD2 -0.47 -0.01 0.04 -0.04 7.15 6.67 1ugvA20 TYR 17 HE2 -0.12 0.03 -0.03 -0.04 6.85 6.69 1ugvA20 ALA 18 H 0.17 0.13 0.17 -0.55 8.40 8.31 1ugvA20 ALA 18 HA 0.28 0.04 0.40 -0.75 4.34 4.30 1ugvA20 ALA 18 HB3 0.11 -0.02 0.20 -0.04 1.41 1.66 1ugvA20 CYS 19 H -0.14 0.30 0.27 -0.55 8.50 8.38 1ugvA20 CYS 19 HA 0.01 0.16 0.94 -0.75 4.58 4.94 1ugvA20 CYS 19 HB2 0.09 0.07 -0.07 -0.04 2.97 3.02 1ugvA20 CYS 19 HB3 -0.46 0.02 0.01 -0.04 2.97 2.49 1ugvA20 LYS 20 H -0.10 0.16 0.19 -0.55 8.42 8.12 1ugvA20 LYS 20 HA -0.12 0.16 0.98 -0.75 4.32 4.59 1ugvA20 LYS 20 HB2 -0.03 -0.00 -0.04 -0.04 1.87 1.76 1ugvA20 LYS 20 HB3 -0.03 0.03 -0.11 -0.04 1.79 1.64 1ugvA20 LYS 20 HG2 -0.04 -0.13 0.10 -0.04 1.46 1.36 1ugvA20 LYS 20 HG3 -0.03 0.03 -0.02 -0.04 1.46 1.41 1ugvA20 LYS 20 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 1ugvA20 LYS 20 HD3 -0.02 0.05 -0.08 -0.04 1.68 1.59 1ugvA20 LYS 20 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1ugvA20 LYS 20 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1ugvA20 ALA 21 H -0.05 0.15 -0.00 -0.55 8.40 7.95 1ugvA20 ALA 21 HA -0.03 0.06 0.37 -0.75 4.34 3.98 1ugvA20 ALA 21 HB3 -0.01 0.01 -0.10 -0.04 1.41 1.27 1ugvA20 GLU 22 H -0.01 0.29 0.19 -0.55 8.60 8.52 1ugvA20 GLU 22 HA -0.01 0.24 0.83 -0.75 4.29 4.60 1ugvA20 GLU 22 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 1ugvA20 GLU 22 HB3 0.01 -0.01 0.19 -0.04 1.99 2.14 1ugvA20 GLU 22 HG2 -0.01 0.03 -0.22 -0.04 2.34 2.09 1ugvA20 GLU 22 HG3 -0.01 -0.02 -0.06 -0.04 2.34 2.21 1ugvA20 HIS 23 H 0.02 0.05 -0.33 -0.55 8.41 7.60 1ugvA20 HIS 23 HA -0.11 0.29 0.83 -0.75 4.63 4.89 1ugvA20 HIS 23 HB2 -0.23 0.05 -0.15 -0.04 3.26 2.89 1ugvA20 HIS 23 HB3 -0.20 -0.17 -0.00 -0.04 3.20 2.79 1ugvA20 HIS 23 HD2 -0.16 0.13 0.06 -0.04 6.97 6.95 1ugvA20 HIS 23 HE1 -0.20 0.06 -0.00 -0.04 7.75 7.56 1ugvA20 ASP 24 H -0.68 0.12 0.15 -0.55 8.40 7.44 1ugvA20 ASP 24 HA -0.13 0.28 0.87 -0.75 4.63 4.91 1ugvA20 ASP 24 HB2 -0.34 -0.03 0.07 -0.04 2.71 2.37 1ugvA20 ASP 24 HB3 -0.14 0.05 0.09 -0.04 2.70 2.65 1ugvA20 SER 25 H 0.08 -0.07 -0.03 -0.55 8.46 7.89 1ugvA20 SER 25 HA -0.01 0.32 0.76 -0.75 4.49 4.80 1ugvA20 SER 25 HB2 0.00 -0.05 -0.10 -0.04 3.95 3.76 1ugvA20 SER 25 HB3 -0.02 -0.06 0.20 -0.04 3.93 4.02 1ugvA20 GLU 26 H 0.00 0.18 -0.15 -0.55 8.60 8.08 1ugvA20 GLU 26 HA -0.02 0.22 1.05 -0.75 4.29 4.78 1ugvA20 GLU 26 HB2 -0.00 -0.21 0.01 -0.04 2.09 1.84 1ugvA20 GLU 26 HB3 -0.01 0.19 0.03 -0.04 1.99 2.16 1ugvA20 GLU 26 HG2 -0.19 0.13 -0.06 -0.04 2.34 2.17 1ugvA20 GLU 26 HG3 -0.30 -0.13 -0.17 -0.04 2.34 1.70 1ugvA20 LEU 27 H 0.09 0.38 0.17 -0.55 8.37 8.46 1ugvA20 LEU 27 HA 0.08 0.21 0.84 -0.75 4.35 4.72 1ugvA20 LEU 27 HB2 0.35 0.02 -0.14 -0.04 1.64 1.82 1ugvA20 LEU 27 HB3 0.26 -0.02 -0.08 -0.04 1.64 1.76 1ugvA20 LEU 27 HG 0.08 -0.12 -0.46 -0.04 1.64 1.10 1ugvA20 LEU 27 HD13 0.10 0.03 -0.26 -0.04 0.93 0.76 1ugvA20 LEU 27 HD23 0.08 -0.00 -0.51 -0.04 0.89 0.42 1ugvA20 SER 28 H 0.10 0.22 0.10 -0.55 8.46 8.34 1ugvA20 SER 28 HA -0.28 0.29 0.97 -0.75 4.49 4.71 1ugvA20 SER 28 HB2 0.01 0.03 0.12 -0.04 3.95 4.06 1ugvA20 SER 28 HB3 -0.06 0.08 0.15 -0.04 3.93 4.07 1ugvA20 PHE 29 H -0.59 0.53 0.28 -0.55 8.34 8.01 1ugvA20 PHE 29 HA 0.06 0.15 0.64 -0.75 4.62 4.72 1ugvA20 PHE 29 HB2 0.03 -0.01 0.07 -0.04 3.15 3.20 1ugvA20 PHE 29 HB3 0.12 0.06 -0.15 -0.04 3.06 3.04 1ugvA20 PHE 29 HD2 0.31 -0.02 -0.47 -0.04 7.28 7.06 1ugvA20 PHE 29 HE2 0.23 0.09 -0.11 -0.04 7.38 7.54 1ugvA20 PHE 29 HZ 0.12 -0.03 -0.07 -0.04 7.32 7.29 1ugvA20 THR 30 H 0.24 0.24 0.11 -0.55 8.28 8.32 1ugvA20 THR 30 HA 0.18 0.06 0.93 -0.75 4.39 4.80 1ugvA20 THR 30 HB 0.07 0.03 0.04 -0.04 4.32 4.42 1ugvA20 THR 30 HG23 0.07 0.02 -0.21 -0.04 1.22 1.05 1ugvA20 ALA 31 H 0.12 0.02 0.03 -0.55 8.40 8.02 1ugvA20 ALA 31 HA 0.06 0.03 -0.11 -0.75 4.34 3.57 1ugvA20 ALA 31 HB3 -0.02 0.04 0.00 -0.04 1.41 1.39 1ugvA20 GLY 32 H -0.05 0.59 0.21 -0.55 8.43 8.63 1ugvA20 GLY 32 HA2 -0.07 -0.00 0.30 -0.51 4.01 3.72 1ugvA20 GLY 32 HA3 -0.05 0.10 0.62 -0.51 4.01 4.17 1ugvA20 THR 33 H -0.14 0.05 0.14 -0.55 8.28 7.78 1ugvA20 THR 33 HA -0.21 0.18 0.99 -0.75 4.39 4.59 1ugvA20 THR 33 HB -0.29 -0.03 0.10 -0.04 4.32 4.06 1ugvA20 THR 33 HG23 -0.58 0.02 -0.14 -0.04 1.22 0.48 1ugvA20 VAL 34 H -0.24 0.20 0.16 -0.55 8.24 7.81 1ugvA20 VAL 34 HA -0.21 0.25 0.83 -0.75 4.13 4.25 1ugvA20 VAL 34 HB -0.11 0.01 0.13 -0.04 2.12 2.11 1ugvA20 VAL 34 HG13 -0.02 0.00 -0.20 -0.04 0.97 0.71 1ugvA20 VAL 34 HG23 -0.06 0.00 -0.11 -0.04 0.95 0.73 1ugvA20 PHE 35 H 0.03 0.77 0.40 -0.55 8.34 8.98 1ugvA20 PHE 35 HA -0.08 0.25 0.96 -0.75 4.62 4.99 1ugvA20 PHE 35 HB2 -0.15 -0.18 0.08 -0.04 3.15 2.86 1ugvA20 PHE 35 HB3 -0.11 0.08 -0.12 -0.04 3.06 2.88 1ugvA20 PHE 35 HD2 -0.20 0.09 -0.29 -0.04 7.28 6.84 1ugvA20 PHE 35 HE2 -0.46 -0.06 -0.20 -0.04 7.38 6.62 1ugvA20 PHE 35 HZ -3.64 -0.03 -0.16 -0.04 7.32 3.44 1ugvA20 ASP 36 H 0.03 0.25 0.13 -0.55 8.40 8.27 1ugvA20 ASP 36 HA 0.11 0.05 0.52 -0.75 4.63 4.55 1ugvA20 ASP 36 HB2 -0.00 0.01 0.11 -0.04 2.71 2.78 1ugvA20 ASP 36 HB3 -0.13 0.00 -0.07 -0.04 2.70 2.47 1ugvA20 ASN 37 H 0.10 0.32 0.25 -0.55 8.53 8.66 1ugvA20 ASN 37 HA -0.09 0.01 0.45 -0.75 4.76 4.38 1ugvA20 ASN 37 HB2 -0.84 -0.07 -0.29 -0.04 2.88 1.64 1ugvA20 ASN 37 HB3 -0.18 0.04 0.36 -0.04 2.79 2.97 1ugvA20 ASN 37 HD21 -0.16 0.00 0.02 -0.04 7.03 6.85 1ugvA20 ASN 37 HD22 -1.52 -0.02 0.01 -0.04 7.74 6.17 1ugvA20 VAL 38 H 0.20 0.22 -0.09 -0.55 8.24 8.02 1ugvA20 VAL 38 HA 0.14 0.18 0.78 -0.75 4.13 4.47 1ugvA20 VAL 38 HB 0.08 -0.02 -0.25 -0.04 2.12 1.88 1ugvA20 VAL 38 HG13 -0.27 -0.02 -0.33 -0.04 0.97 0.31 1ugvA20 VAL 38 HG23 -0.01 0.00 -0.37 -0.04 0.95 0.53 1ugvA20 HIS 39 H 0.00 0.29 -0.01 -0.55 8.41 8.16 1ugvA20 HIS 39 HA 0.16 0.15 0.62 -0.75 4.63 4.81 1ugvA20 HIS 39 HB2 0.06 0.10 -0.00 -0.04 3.26 3.38 1ugvA20 HIS 39 HB3 0.08 0.03 -0.03 -0.04 3.20 3.25 1ugvA20 HIS 39 HD2 0.03 0.02 -0.10 -0.04 6.97 6.88 1ugvA20 HIS 39 HE1 -0.03 -0.06 -0.00 -0.04 7.75 7.61 1ugvA20 PRO 40 HA 0.08 -0.01 0.67 -0.51 4.44 4.67 1ugvA20 PRO 40 HB2 0.06 0.07 0.01 -0.04 2.28 2.38 1ugvA20 PRO 40 HB3 0.08 -0.00 0.08 -0.04 2.02 2.13 1ugvA20 PRO 40 HG2 0.07 0.08 0.11 -0.04 2.03 2.25 1ugvA20 PRO 40 HG3 0.06 0.03 0.08 -0.04 2.03 2.16 1ugvA20 PRO 40 HD2 0.18 0.15 0.18 -0.04 3.68 4.15 1ugvA20 PRO 40 HD3 0.17 0.13 0.19 -0.04 3.65 4.09 1ugvA20 SER 41 H 0.02 0.09 0.30 -0.55 8.46 8.32 1ugvA20 SER 41 HA -0.04 0.10 0.31 -0.75 4.49 4.10 1ugvA20 SER 41 HB2 -0.00 -0.01 -0.33 -0.04 3.95 3.57 1ugvA20 SER 41 HB3 0.04 -0.24 0.05 -0.04 3.93 3.74 1ugvA20 GLN 42 H 0.07 0.08 0.06 -0.55 8.47 8.13 1ugvA20 GLN 42 HA 0.04 0.08 0.25 -0.75 4.36 3.98 1ugvA20 GLN 42 HB2 0.02 -0.08 -0.41 -0.04 2.15 1.63 1ugvA20 GLN 42 HB3 0.02 -0.06 -0.07 -0.04 2.02 1.88 1ugvA20 GLN 42 HG2 0.03 -0.01 0.22 -0.04 2.40 2.60 1ugvA20 GLN 42 HG3 0.03 0.10 0.21 -0.04 2.39 2.68 1ugvA20 GLN 42 HE21 0.03 0.00 0.07 -0.04 6.97 7.03 1ugvA20 GLN 42 HE22 0.02 -0.04 0.02 -0.04 7.69 7.65 1ugvA20 GLU 43 H 0.06 -0.02 0.08 -0.55 8.60 8.18 1ugvA20 GLU 43 HA 0.07 0.15 0.41 -0.75 4.29 4.16 1ugvA20 GLU 43 HB2 0.05 -0.10 0.04 -0.04 2.09 2.05 1ugvA20 GLU 43 HB3 0.24 0.12 -0.07 -0.04 1.99 2.24 1ugvA20 GLU 43 HG2 -0.24 -0.02 -0.01 -0.04 2.34 2.03 1ugvA20 GLU 43 HG3 -0.03 0.06 0.04 -0.04 2.34 2.37 1ugvA20 PRO 44 HA 0.08 0.07 0.58 -0.51 4.44 4.67 1ugvA20 PRO 44 HB2 0.07 0.03 0.06 -0.04 2.28 2.41 1ugvA20 PRO 44 HB3 0.06 0.05 0.10 -0.04 2.02 2.20 1ugvA20 PRO 44 HG2 0.16 0.03 0.12 -0.04 2.03 2.30 1ugvA20 PRO 44 HG3 0.08 0.06 0.10 -0.04 2.03 2.22 1ugvA20 PRO 44 HD2 0.21 0.07 0.15 -0.04 3.68 4.07 1ugvA20 PRO 44 HD3 0.09 0.15 0.21 -0.04 3.65 4.05 1ugvA20 GLY 45 H 0.02 0.20 0.22 -0.55 8.43 8.33 1ugvA20 GLY 45 HA2 -0.10 0.01 0.33 -0.51 4.01 3.74 1ugvA20 GLY 45 HA3 -0.24 0.08 0.46 -0.51 4.01 3.80 1ugvA20 TRP 46 H 0.11 0.35 -0.03 -0.55 7.97 7.85 1ugvA20 TRP 46 HA -0.04 0.19 0.92 -0.75 4.62 4.94 1ugvA20 TRP 46 HB2 -0.05 -0.12 -0.17 -0.04 3.23 2.85 1ugvA20 TRP 46 HB3 -0.08 -0.00 -0.01 -0.04 3.23 3.10 1ugvA20 TRP 46 HD1 -0.06 -0.02 -0.43 -0.04 7.22 6.67 1ugvA20 TRP 46 HE1 -0.09 0.00 -0.03 -0.04 10.20 10.04 1ugvA20 TRP 46 HE3 -0.09 -0.02 -0.52 -0.04 7.59 6.92 1ugvA20 TRP 46 HZ2 -0.12 0.02 -0.02 -0.04 7.44 7.27 1ugvA20 TRP 46 HZ3 -0.11 0.01 -0.17 -0.04 7.13 6.82 1ugvA20 TRP 46 HH2 -0.16 0.02 -0.03 -0.04 7.19 6.97 1ugvA20 LEU 47 H 0.15 1.06 0.44 -0.55 8.37 9.47 1ugvA20 LEU 47 HA 0.05 -0.01 1.14 -0.75 4.35 4.77 1ugvA20 LEU 47 HB2 -0.10 -0.02 -0.09 -0.04 1.64 1.38 1ugvA20 LEU 47 HB3 -0.02 0.09 -0.03 -0.04 1.64 1.64 1ugvA20 LEU 47 HG 0.04 -0.15 -0.32 -0.04 1.64 1.16 1ugvA20 LEU 47 HD13 -0.11 0.02 -0.20 -0.04 0.93 0.59 1ugvA20 LEU 47 HD23 0.25 0.02 -0.20 -0.04 0.89 0.92 1ugvA20 GLU 48 H -0.17 1.14 0.37 -0.55 8.60 9.39 1ugvA20 GLU 48 HA -0.12 0.46 1.18 -0.75 4.29 5.05 1ugvA20 GLU 48 HB2 -0.14 -0.18 -0.07 -0.04 2.09 1.67 1ugvA20 GLU 48 HB3 -0.50 0.02 0.09 -0.04 1.99 1.56 1ugvA20 GLU 48 HG2 -0.15 -0.01 -0.12 -0.04 2.34 2.01 1ugvA20 GLU 48 HG3 -0.09 0.23 -0.03 -0.04 2.34 2.41 1ugvA20 GLY 49 H -0.13 0.20 0.05 -0.55 8.43 8.01 1ugvA20 GLY 49 HA2 0.03 0.46 1.01 -0.51 4.01 5.01 1ugvA20 GLY 49 HA3 -0.04 -0.07 0.25 -0.51 4.01 3.63 1ugvA20 THR 50 H 0.06 0.59 0.15 -0.55 8.28 8.53 1ugvA20 THR 50 HA 0.08 0.33 1.02 -0.75 4.39 5.06 1ugvA20 THR 50 HB -0.01 0.16 0.09 -0.04 4.32 4.51 1ugvA20 THR 50 HG23 0.02 -0.08 -0.17 -0.04 1.22 0.94 1ugvA20 LEU 51 H 0.10 0.22 0.19 -0.55 8.37 8.33 1ugvA20 LEU 51 HA 0.04 0.22 0.96 -0.75 4.35 4.82 1ugvA20 LEU 51 HB2 0.35 0.03 -0.16 -0.04 1.64 1.82 1ugvA20 LEU 51 HB3 0.23 -0.01 0.03 -0.04 1.64 1.84 1ugvA20 LEU 51 HG 0.08 0.02 -0.20 -0.04 1.64 1.50 1ugvA20 LEU 51 HD13 -0.13 -0.00 -0.07 -0.04 0.93 0.68 1ugvA20 LEU 51 HD23 0.34 -0.04 -0.07 -0.04 0.89 1.08 1ugvA20 ASN 52 H 0.07 0.16 0.11 -0.55 8.53 8.33 1ugvA20 ASN 52 HA 0.02 0.27 1.02 -0.75 4.76 5.31 1ugvA20 ASN 52 HB2 0.05 -0.01 0.19 -0.04 2.88 3.07 1ugvA20 ASN 52 HB3 0.03 0.04 0.14 -0.04 2.79 2.96 1ugvA20 ASN 52 HD21 0.04 0.00 0.03 -0.04 7.03 7.06 1ugvA20 ASN 52 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 1ugvA20 GLY 53 H 0.02 0.21 -0.07 -0.55 8.43 8.04 1ugvA20 GLY 53 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 1ugvA20 GLY 53 HA3 0.02 0.08 0.37 -0.51 4.01 3.97 1ugvA20 LYS 54 H 0.04 -0.10 -0.40 -0.55 8.42 7.41 1ugvA20 LYS 54 HA 0.03 0.18 0.76 -0.75 4.32 4.54 1ugvA20 LYS 54 HB2 0.03 0.17 -0.21 -0.04 1.87 1.83 1ugvA20 LYS 54 HB3 0.05 -0.13 -0.05 -0.04 1.79 1.63 1ugvA20 LYS 54 HG2 0.03 0.11 -0.05 -0.04 1.46 1.52 1ugvA20 LYS 54 HG3 0.02 0.03 0.12 -0.04 1.46 1.59 1ugvA20 LYS 54 HD2 0.02 0.00 0.01 -0.04 1.69 1.69 1ugvA20 LYS 54 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1ugvA20 LYS 54 HE2 0.02 0.10 -0.06 -0.04 2.99 3.01 1ugvA20 LYS 54 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1ugvA20 THR 55 H 0.03 0.22 0.13 -0.55 8.28 8.11 1ugvA20 THR 55 HA 0.04 0.34 0.97 -0.75 4.39 4.98 1ugvA20 THR 55 HB 0.02 -0.02 -0.01 -0.04 4.32 4.27 1ugvA20 THR 55 HG23 0.02 0.04 -0.19 -0.04 1.22 1.04 1ugvA20 GLY 56 H 0.00 0.48 0.19 -0.55 8.43 8.55 1ugvA20 GLY 56 HA2 -0.01 0.06 0.36 -0.51 4.01 3.91 1ugvA20 GLY 56 HA3 0.02 0.02 0.15 -0.51 4.01 3.68 1ugvA20 LEU 57 H -0.03 0.86 0.50 -0.55 8.37 9.16 1ugvA20 LEU 57 HA 0.00 0.28 0.88 -0.75 4.35 4.75 1ugvA20 LEU 57 HB2 -0.23 -0.07 0.09 -0.04 1.64 1.39 1ugvA20 LEU 57 HB3 -0.19 -0.06 0.04 -0.04 1.64 1.39 1ugvA20 LEU 57 HG -0.10 0.12 0.07 -0.04 1.64 1.68 1ugvA20 LEU 57 HD13 -0.40 -0.03 -0.04 -0.04 0.93 0.42 1ugvA20 LEU 57 HD23 -0.05 -0.00 -0.10 -0.04 0.89 0.69 1ugvA20 ILE 58 H 0.21 0.55 0.42 -0.55 8.25 8.88 1ugvA20 ILE 58 HA 0.27 0.20 0.79 -0.75 4.18 4.69 1ugvA20 ILE 58 HB -0.15 -0.12 -0.16 -0.04 1.89 1.42 1ugvA20 ILE 58 HG12 0.05 0.04 -0.23 -0.04 1.49 1.31 1ugvA20 ILE 58 HG13 -0.02 0.02 -0.98 -0.04 1.21 0.20 1ugvA20 ILE 58 HG23 -0.34 0.01 -0.29 -0.04 0.93 0.27 1ugvA20 ILE 58 HD13 -0.58 0.03 -0.29 -0.04 0.88 0.00 1ugvA20 PRO 59 HA -1.01 0.24 0.69 -0.51 4.44 3.85 1ugvA20 PRO 59 HB2 -0.32 -0.03 -0.01 -0.04 2.28 1.87 1ugvA20 PRO 59 HB3 -0.90 0.11 0.09 -0.04 2.02 1.27 1ugvA20 PRO 59 HG2 0.02 0.05 0.06 -0.04 2.03 2.11 1ugvA20 PRO 59 HG3 -0.14 0.09 0.05 -0.04 2.03 1.99 1ugvA20 PRO 59 HD2 0.34 0.12 0.09 -0.04 3.68 4.19 1ugvA20 PRO 59 HD3 0.35 0.19 0.14 -0.04 3.65 4.29 1ugvA20 GLU 60 H -0.35 0.42 0.03 -0.55 8.60 8.15 1ugvA20 GLU 60 HA -0.06 0.04 0.23 -0.75 4.29 3.75 1ugvA20 GLU 60 HB2 -0.00 -0.01 -0.12 -0.04 2.09 1.92 1ugvA20 GLU 60 HB3 -0.13 -0.01 -0.10 -0.04 1.99 1.71 1ugvA20 GLU 60 HG2 -0.01 0.04 -0.21 -0.04 2.34 2.12 1ugvA20 GLU 60 HG3 0.08 0.01 0.06 -0.04 2.34 2.45 1ugvA20 ASN 61 H -0.21 0.09 -0.50 -0.55 8.53 7.37 1ugvA20 ASN 61 HA 0.02 0.19 0.62 -0.75 4.76 4.84 1ugvA20 ASN 61 HB2 0.02 0.03 0.18 -0.04 2.88 3.07 1ugvA20 ASN 61 HB3 -0.08 -0.00 0.07 -0.04 2.79 2.74 1ugvA20 ASN 61 HD21 0.16 0.02 -0.04 -0.04 7.03 7.13 1ugvA20 ASN 61 HD22 -0.15 -0.00 -0.06 -0.04 7.74 7.49 1ugvA20 TYR 62 H 0.12 0.37 -0.57 -0.55 8.29 7.66 1ugvA20 TYR 62 HA 0.27 0.12 0.79 -0.75 4.56 4.99 1ugvA20 TYR 62 HB2 0.03 0.01 -0.00 -0.04 3.06 3.05 1ugvA20 TYR 62 HB3 0.26 -0.04 0.10 -0.04 2.98 3.27 1ugvA20 TYR 62 HD2 0.15 0.11 -0.22 -0.04 7.15 7.15 1ugvA20 TYR 62 HE2 -0.02 0.13 -0.31 -0.04 6.85 6.61 1ugvA20 VAL 63 H 0.06 0.31 -0.00 -0.55 8.24 8.05 1ugvA20 VAL 63 HA 0.02 0.24 0.83 -0.75 4.13 4.46 1ugvA20 VAL 63 HB -0.23 -0.12 -0.15 -0.04 2.12 1.58 1ugvA20 VAL 63 HG13 -0.29 0.04 -0.35 -0.04 0.97 0.33 1ugvA20 VAL 63 HG23 -0.16 0.06 -0.15 -0.04 0.95 0.66 1ugvA20 GLU 64 H -0.06 0.10 0.04 -0.55 8.60 8.14 1ugvA20 GLU 64 HA 0.06 0.15 0.79 -0.75 4.29 4.54 1ugvA20 GLU 64 HB2 -0.00 0.07 -0.07 -0.04 2.09 2.04 1ugvA20 GLU 64 HB3 -0.02 0.05 0.03 -0.04 1.99 2.00 1ugvA20 GLU 64 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.22 1ugvA20 GLU 64 HG3 0.05 0.14 -0.18 -0.04 2.34 2.32 1ugvA20 PHE 65 H 0.21 0.14 0.04 -0.55 8.34 8.18 1ugvA20 PHE 65 HA 0.04 0.10 0.56 -0.75 4.62 4.57 1ugvA20 PHE 65 HB2 0.02 -0.02 0.11 -0.04 3.15 3.21 1ugvA20 PHE 65 HB3 0.03 0.06 -0.05 -0.04 3.06 3.05 1ugvA20 PHE 65 HD2 0.03 0.05 0.05 -0.04 7.28 7.37 1ugvA20 PHE 65 HE2 0.03 0.03 -0.13 -0.04 7.38 7.27 1ugvA20 PHE 65 HZ 0.02 -0.05 -0.20 -0.04 7.32 7.05 1ugvA20 LEU 66 H 0.12 0.17 0.02 -0.55 8.37 8.13 1ugvA20 LEU 66 HA 0.06 0.17 0.86 -0.75 4.35 4.70 1ugvA20 LEU 66 HB2 0.05 -0.05 0.03 -0.04 1.64 1.63 1ugvA20 LEU 66 HB3 0.03 0.05 -0.02 -0.04 1.64 1.67 1ugvA20 LEU 66 HG 0.02 0.10 -0.08 -0.04 1.64 1.64 1ugvA20 LEU 66 HD13 0.01 -0.04 -0.22 -0.04 0.93 0.64 1ugvA20 LEU 66 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 1ugvA20 SER 67 H 0.05 0.22 0.15 -0.55 8.46 8.33 1ugvA20 SER 67 HA 0.05 0.19 0.91 -0.75 4.49 4.89 1ugvA20 SER 67 HB2 0.03 -0.01 0.03 -0.04 3.95 3.96 1ugvA20 SER 67 HB3 0.02 0.02 -0.02 -0.04 3.93 3.91 1ugvA20 GLY 68 H 0.02 0.28 0.12 -0.55 8.43 8.30 1ugvA20 GLY 68 HA2 0.01 0.18 0.75 -0.51 4.01 4.44 1ugvA20 GLY 68 HA3 0.01 0.01 0.15 -0.51 4.01 3.67 1ugvA20 PRO 69 HA -0.00 0.13 0.56 -0.51 4.44 4.62 1ugvA20 PRO 69 HB2 -0.00 0.05 0.02 -0.04 2.28 2.31 1ugvA20 PRO 69 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 1ugvA20 PRO 69 HG2 -0.00 0.03 0.11 -0.04 2.03 2.12 1ugvA20 PRO 69 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 1ugvA20 PRO 69 HD2 0.00 0.11 0.14 -0.04 3.68 3.90 1ugvA20 PRO 69 HD3 0.00 0.19 0.13 -0.04 3.65 3.92 1ugvA20 SER 70 H -0.00 0.15 -0.01 -0.55 8.46 8.05 1ugvA20 SER 70 HA -0.01 0.25 0.95 -0.75 4.49 4.94 1ugvA20 SER 70 HB2 -0.00 -0.06 0.10 -0.04 3.95 3.94 1ugvA20 SER 70 HB3 -0.01 0.05 0.06 -0.04 3.93 3.99 1ugvA20 SER 71 H -0.01 0.28 -0.12 -0.55 8.46 8.07 1ugvA20 SER 71 HA -0.01 0.05 0.53 -0.75 4.49 4.30 1ugvA20 SER 71 HB2 -0.02 0.07 0.06 -0.04 3.95 4.02 1ugvA20 SER 71 HB3 -0.02 0.01 0.11 -0.04 3.93 3.99 1ugvA20 GLY 72 H -0.01 0.21 0.11 -0.55 8.43 8.20 1ugvA20 GLY 72 HA2 -0.01 0.04 0.17 -0.51 4.01 3.70 1ugvA20 GLY 72 HA3 -0.01 0.07 0.16 -0.51 4.01 3.72