============================================================================= 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 1.064 -11.985 11.894 -99.200 -91.000 TYR 17 0.840 -0.579 0.420 -10.905 -99.200 -91.000 HIS 23 0.900 -7.161 10.589 3.856 -99.200 -91.000 PHE 29 1.000 2.040 2.037 -0.935 -99.200 -91.000 PHE 35 1.000 2.101 -1.738 1.094 -99.200 -91.000 HIS 39 0.900 -6.840 -5.064 8.737 -99.200 -91.000 TRP 46 1.040 -9.550 3.603 0.891 -99.200 -91.000 TRP6 46 1.020 -7.553 4.534 0.078 -99.200 -91.000 TYR 62 0.840 -1.704 3.320 -6.687 -99.200 -91.000 PHE 65 1.000 -4.620 -8.641 0.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugvA3 GLY 1 HA2 0.02 -0.06 0.14 -0.51 4.01 3.60 1ugvA3 GLY 1 HA3 0.02 -0.04 0.15 -0.51 4.01 3.63 1ugvA3 SER 2 H 0.04 0.07 0.07 -0.55 8.46 8.10 1ugvA3 SER 2 HA 0.06 0.20 0.71 -0.75 4.49 4.71 1ugvA3 SER 2 HB2 0.05 -0.06 -0.07 -0.04 3.95 3.82 1ugvA3 SER 2 HB3 0.09 -0.04 -0.04 -0.04 3.93 3.89 1ugvA3 SER 3 H 0.08 0.13 0.20 -0.55 8.46 8.32 1ugvA3 SER 3 HA 0.09 0.29 0.94 -0.75 4.49 5.05 1ugvA3 SER 3 HB2 0.33 0.03 -0.10 -0.04 3.95 4.16 1ugvA3 SER 3 HB3 0.12 -0.01 -0.01 -0.04 3.93 3.99 1ugvA3 GLY 4 H -0.03 0.08 -0.06 -0.55 8.43 7.88 1ugvA3 GLY 4 HA2 -0.00 -0.08 0.35 -0.51 4.01 3.77 1ugvA3 GLY 4 HA3 0.00 0.22 0.75 -0.51 4.01 4.47 1ugvA3 SER 5 H -0.02 0.08 0.10 -0.55 8.46 8.07 1ugvA3 SER 5 HA -0.03 -0.05 0.39 -0.75 4.49 4.05 1ugvA3 SER 5 HB2 -0.02 0.03 0.06 -0.04 3.95 3.98 1ugvA3 SER 5 HB3 -0.01 -0.03 0.02 -0.04 3.93 3.86 1ugvA3 SER 6 H -0.07 -0.03 0.02 -0.55 8.46 7.84 1ugvA3 SER 6 HA -0.06 0.26 0.83 -0.75 4.49 4.76 1ugvA3 SER 6 HB2 -0.20 -0.10 0.01 -0.04 3.95 3.62 1ugvA3 SER 6 HB3 -0.15 0.03 -0.00 -0.04 3.93 3.76 1ugvA3 GLY 7 H -0.11 0.13 0.05 -0.55 8.43 7.96 1ugvA3 GLY 7 HA2 -0.05 0.01 0.34 -0.51 4.01 3.80 1ugvA3 GLY 7 HA3 -0.05 0.18 0.87 -0.51 4.01 4.50 1ugvA3 THR 8 H -0.06 0.15 0.05 -0.55 8.28 7.87 1ugvA3 THR 8 HA -0.03 0.14 0.54 -0.75 4.39 4.28 1ugvA3 THR 8 HB 0.00 0.12 0.03 -0.04 4.32 4.43 1ugvA3 THR 8 HG23 -0.01 0.00 0.03 -0.04 1.22 1.20 1ugvA3 PRO 9 HA -0.08 0.06 0.51 -0.51 4.44 4.41 1ugvA3 PRO 9 HB2 0.18 0.02 0.23 -0.04 2.28 2.66 1ugvA3 PRO 9 HB3 0.10 0.00 0.13 -0.04 2.02 2.21 1ugvA3 PRO 9 HG2 0.06 0.04 0.11 -0.04 2.03 2.21 1ugvA3 PRO 9 HG3 0.04 0.02 0.11 -0.04 2.03 2.16 1ugvA3 PRO 9 HD2 0.02 0.12 0.14 -0.04 3.68 3.93 1ugvA3 PRO 9 HD3 0.00 0.10 0.23 -0.04 3.65 3.95 1ugvA3 PHE 10 H -0.35 0.53 -0.05 -0.55 8.34 7.92 1ugvA3 PHE 10 HA 0.04 0.04 0.30 -0.75 4.62 4.24 1ugvA3 PHE 10 HB2 0.04 0.19 0.03 -0.04 3.15 3.37 1ugvA3 PHE 10 HB3 0.06 -0.07 0.20 -0.04 3.06 3.21 1ugvA3 PHE 10 HD2 0.03 0.05 -0.24 -0.04 7.28 7.08 1ugvA3 PHE 10 HE2 0.02 0.06 -0.05 -0.04 7.38 7.37 1ugvA3 PHE 10 HZ 0.02 -0.05 -0.07 -0.04 7.32 7.18 1ugvA3 ARG 11 H 0.25 0.12 0.20 -0.55 8.46 8.49 1ugvA3 ARG 11 HA 0.14 0.23 0.90 -0.75 4.34 4.86 1ugvA3 ARG 11 HB2 0.21 0.05 0.14 -0.04 1.90 2.26 1ugvA3 ARG 11 HB3 0.28 0.05 0.00 -0.04 1.80 2.09 1ugvA3 ARG 11 HG2 0.13 0.07 0.03 -0.04 1.67 1.86 1ugvA3 ARG 11 HG3 0.10 -0.07 -0.12 -0.04 1.67 1.53 1ugvA3 ARG 11 HD2 0.09 0.01 0.00 -0.04 3.22 3.28 1ugvA3 ARG 11 HD3 0.14 0.04 -0.00 -0.04 3.22 3.36 1ugvA3 LYS 12 H 0.13 0.27 0.22 -0.55 8.42 8.48 1ugvA3 LYS 12 HA 0.06 0.19 0.88 -0.75 4.32 4.69 1ugvA3 LYS 12 HB2 0.05 -0.06 0.02 -0.04 1.87 1.84 1ugvA3 LYS 12 HB3 0.02 0.05 0.08 -0.04 1.79 1.91 1ugvA3 LYS 12 HG2 0.04 0.16 0.15 -0.04 1.46 1.76 1ugvA3 LYS 12 HG3 0.09 -0.04 -0.52 -0.04 1.46 0.95 1ugvA3 LYS 12 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.60 1ugvA3 LYS 12 HD3 0.06 0.00 -0.05 -0.04 1.68 1.65 1ugvA3 LYS 12 HE2 0.08 -0.02 -0.12 -0.04 2.99 2.89 1ugvA3 LYS 12 HE3 0.04 -0.05 -0.05 -0.04 2.99 2.89 1ugvA3 ALA 13 H 0.03 0.37 0.23 -0.55 8.40 8.48 1ugvA3 ALA 13 HA -0.10 0.17 0.71 -0.75 4.34 4.37 1ugvA3 ALA 13 HB3 -0.47 -0.01 -0.22 -0.04 1.41 0.67 1ugvA3 LYS 14 H -0.05 0.31 -0.02 -0.55 8.42 8.10 1ugvA3 LYS 14 HA -0.08 0.42 0.99 -0.75 4.32 4.90 1ugvA3 LYS 14 HB2 -0.06 0.03 -0.12 -0.04 1.87 1.68 1ugvA3 LYS 14 HB3 -0.04 0.08 0.03 -0.04 1.79 1.83 1ugvA3 LYS 14 HG2 -0.07 -0.02 -0.55 -0.04 1.46 0.78 1ugvA3 LYS 14 HG3 -0.08 -0.05 -0.22 -0.04 1.46 1.06 1ugvA3 LYS 14 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.55 1ugvA3 LYS 14 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.52 1ugvA3 LYS 14 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.82 1ugvA3 LYS 14 HE3 -0.05 0.01 -0.09 -0.04 2.99 2.82 1ugvA3 ALA 15 H -0.12 0.67 0.10 -0.55 8.40 8.50 1ugvA3 ALA 15 HA 0.11 0.24 0.67 -0.75 4.34 4.62 1ugvA3 ALA 15 HB3 0.07 0.00 -0.10 -0.04 1.41 1.34 1ugvA3 LEU 16 H -0.01 0.63 -0.04 -0.55 8.37 8.40 1ugvA3 LEU 16 HA -0.30 0.08 0.45 -0.75 4.35 3.82 1ugvA3 LEU 16 HB2 -0.21 -0.02 -0.05 -0.04 1.64 1.32 1ugvA3 LEU 16 HB3 -0.82 -0.01 -0.06 -0.04 1.64 0.71 1ugvA3 LEU 16 HG -0.06 -0.05 -0.51 -0.04 1.64 0.98 1ugvA3 LEU 16 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.79 1ugvA3 LEU 16 HD23 -0.13 -0.01 -0.15 -0.04 0.89 0.57 1ugvA3 TYR 17 H -0.24 0.25 0.09 -0.55 8.29 7.84 1ugvA3 TYR 17 HA -0.13 0.14 0.89 -0.75 4.56 4.71 1ugvA3 TYR 17 HB2 -1.68 0.02 -0.00 -0.04 3.06 1.36 1ugvA3 TYR 17 HB3 -0.28 0.03 0.05 -0.04 2.98 2.74 1ugvA3 TYR 17 HD2 -0.45 -0.01 0.03 -0.04 7.15 6.67 1ugvA3 TYR 17 HE2 -0.09 0.03 -0.04 -0.04 6.85 6.71 1ugvA3 ALA 18 H 0.11 0.12 0.18 -0.55 8.40 8.26 1ugvA3 ALA 18 HA 0.21 0.09 0.49 -0.75 4.34 4.38 1ugvA3 ALA 18 HB3 0.08 -0.03 0.21 -0.04 1.41 1.63 1ugvA3 CYS 19 H -0.14 0.32 0.35 -0.55 8.50 8.49 1ugvA3 CYS 19 HA 0.08 0.19 0.98 -0.75 4.58 5.07 1ugvA3 CYS 19 HB2 0.14 0.08 -0.00 -0.04 2.97 3.15 1ugvA3 CYS 19 HB3 -0.39 0.01 0.01 -0.04 2.97 2.55 1ugvA3 LYS 20 H -0.07 0.20 0.16 -0.55 8.42 8.16 1ugvA3 LYS 20 HA -0.08 0.14 0.99 -0.75 4.32 4.61 1ugvA3 LYS 20 HB2 -0.02 0.02 -0.06 -0.04 1.87 1.78 1ugvA3 LYS 20 HB3 -0.02 -0.00 0.08 -0.04 1.79 1.81 1ugvA3 LYS 20 HG2 -0.01 0.01 -0.18 -0.04 1.46 1.24 1ugvA3 LYS 20 HG3 -0.02 0.04 -0.21 -0.04 1.46 1.23 1ugvA3 LYS 20 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1ugvA3 LYS 20 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.58 1ugvA3 LYS 20 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1ugvA3 LYS 20 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1ugvA3 ALA 21 H -0.06 0.14 0.00 -0.55 8.40 7.94 1ugvA3 ALA 21 HA -0.02 0.02 0.28 -0.75 4.34 3.86 1ugvA3 ALA 21 HB3 -0.00 0.01 -0.23 -0.04 1.41 1.14 1ugvA3 GLU 22 H 0.00 0.27 0.35 -0.55 8.60 8.67 1ugvA3 GLU 22 HA -0.00 0.23 0.82 -0.75 4.29 4.58 1ugvA3 GLU 22 HB2 0.00 0.05 0.14 -0.04 2.09 2.24 1ugvA3 GLU 22 HB3 0.01 -0.03 0.19 -0.04 1.99 2.12 1ugvA3 GLU 22 HG2 -0.01 0.01 -0.24 -0.04 2.34 2.07 1ugvA3 GLU 22 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.24 1ugvA3 HIS 23 H 0.05 0.01 -0.31 -0.55 8.41 7.62 1ugvA3 HIS 23 HA -0.07 0.28 0.89 -0.75 4.63 4.98 1ugvA3 HIS 23 HB2 -0.13 0.02 -0.08 -0.04 3.26 3.03 1ugvA3 HIS 23 HB3 -0.15 -0.06 -0.13 -0.04 3.20 2.83 1ugvA3 HIS 23 HD2 -0.09 0.10 0.03 -0.04 6.97 6.96 1ugvA3 HIS 23 HE1 -0.20 0.05 0.01 -0.04 7.75 7.58 1ugvA3 ASP 24 H -0.86 0.09 0.13 -0.55 8.40 7.21 1ugvA3 ASP 24 HA -0.13 0.24 0.71 -0.75 4.63 4.70 1ugvA3 ASP 24 HB2 -0.24 0.03 0.06 -0.04 2.71 2.52 1ugvA3 ASP 24 HB3 -0.36 -0.05 0.12 -0.04 2.70 2.36 1ugvA3 SER 25 H 0.04 -0.02 -0.02 -0.55 8.46 7.91 1ugvA3 SER 25 HA -0.02 0.36 0.99 -0.75 4.49 5.06 1ugvA3 SER 25 HB2 -0.02 -0.06 0.08 -0.04 3.95 3.91 1ugvA3 SER 25 HB3 -0.04 -0.04 0.25 -0.04 3.93 4.06 1ugvA3 GLU 26 H 0.01 0.32 -0.27 -0.55 8.60 8.11 1ugvA3 GLU 26 HA -0.02 0.18 1.04 -0.75 4.29 4.74 1ugvA3 GLU 26 HB2 0.03 -0.17 -0.10 -0.04 2.09 1.82 1ugvA3 GLU 26 HB3 0.01 0.11 0.06 -0.04 1.99 2.13 1ugvA3 GLU 26 HG2 -0.21 0.15 0.02 -0.04 2.34 2.25 1ugvA3 GLU 26 HG3 -0.23 -0.11 -0.26 -0.04 2.34 1.69 1ugvA3 LEU 27 H 0.11 0.36 0.22 -0.55 8.37 8.51 1ugvA3 LEU 27 HA 0.10 0.23 0.89 -0.75 4.35 4.81 1ugvA3 LEU 27 HB2 0.39 -0.01 -0.14 -0.04 1.64 1.84 1ugvA3 LEU 27 HB3 0.29 0.05 -0.02 -0.04 1.64 1.91 1ugvA3 LEU 27 HG 0.10 -0.18 -0.54 -0.04 1.64 0.98 1ugvA3 LEU 27 HD13 0.12 0.00 -0.28 -0.04 0.93 0.72 1ugvA3 LEU 27 HD23 0.08 0.04 -0.40 -0.04 0.89 0.58 1ugvA3 SER 28 H 0.12 0.27 0.16 -0.55 8.46 8.47 1ugvA3 SER 28 HA -0.28 0.24 1.02 -0.75 4.49 4.71 1ugvA3 SER 28 HB2 -0.06 0.10 0.19 -0.04 3.95 4.14 1ugvA3 SER 28 HB3 -0.03 -0.15 0.04 -0.04 3.93 3.76 1ugvA3 PHE 29 H -0.48 0.49 0.33 -0.55 8.34 8.13 1ugvA3 PHE 29 HA 0.03 0.11 0.52 -0.75 4.62 4.53 1ugvA3 PHE 29 HB2 -0.06 -0.01 0.04 -0.04 3.15 3.08 1ugvA3 PHE 29 HB3 0.02 0.13 -0.11 -0.04 3.06 3.06 1ugvA3 PHE 29 HD2 0.29 0.01 -0.52 -0.04 7.28 7.03 1ugvA3 PHE 29 HE2 0.29 0.09 -0.11 -0.04 7.38 7.60 1ugvA3 PHE 29 HZ 0.20 -0.01 -0.06 -0.04 7.32 7.41 1ugvA3 THR 30 H 0.17 0.19 0.16 -0.55 8.28 8.25 1ugvA3 THR 30 HA 0.13 0.10 0.99 -0.75 4.39 4.86 1ugvA3 THR 30 HB 0.04 0.06 0.06 -0.04 4.32 4.44 1ugvA3 THR 30 HG23 0.04 0.03 -0.17 -0.04 1.22 1.08 1ugvA3 ALA 31 H 0.08 0.04 0.06 -0.55 8.40 8.03 1ugvA3 ALA 31 HA 0.03 0.09 -0.08 -0.75 4.34 3.63 1ugvA3 ALA 31 HB3 -0.05 0.07 -0.02 -0.04 1.41 1.36 1ugvA3 GLY 32 H -0.06 0.74 0.21 -0.55 8.43 8.78 1ugvA3 GLY 32 HA2 -0.07 0.00 0.32 -0.51 4.01 3.75 1ugvA3 GLY 32 HA3 -0.06 0.13 0.75 -0.51 4.01 4.33 1ugvA3 THR 33 H -0.07 0.67 -0.10 -0.55 8.28 8.23 1ugvA3 THR 33 HA -0.19 0.00 0.44 -0.75 4.39 3.88 1ugvA3 THR 33 HB -0.21 -0.01 0.11 -0.04 4.32 4.18 1ugvA3 THR 33 HG23 -0.59 -0.01 -0.15 -0.04 1.22 0.44 1ugvA3 VAL 34 H -0.24 0.12 0.25 -0.55 8.24 7.82 1ugvA3 VAL 34 HA -0.22 0.32 1.05 -0.75 4.13 4.52 1ugvA3 VAL 34 HB -0.11 -0.06 0.18 -0.04 2.12 2.08 1ugvA3 VAL 34 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.72 1ugvA3 VAL 34 HG23 -0.08 0.01 -0.05 -0.04 0.95 0.79 1ugvA3 PHE 35 H 0.02 0.73 0.35 -0.55 8.34 8.89 1ugvA3 PHE 35 HA -0.10 0.14 0.71 -0.75 4.62 4.62 1ugvA3 PHE 35 HB2 -0.18 -0.13 -0.02 -0.04 3.15 2.78 1ugvA3 PHE 35 HB3 -0.12 0.03 -0.13 -0.04 3.06 2.80 1ugvA3 PHE 35 HD2 -0.21 0.05 -0.26 -0.04 7.28 6.81 1ugvA3 PHE 35 HE2 -0.46 -0.01 -0.25 -0.04 7.38 6.62 1ugvA3 PHE 35 HZ -4.02 -0.01 -0.20 -0.04 7.32 3.06 1ugvA3 ASP 36 H 0.07 0.49 0.28 -0.55 8.40 8.69 1ugvA3 ASP 36 HA 0.02 0.16 0.81 -0.75 4.63 4.87 1ugvA3 ASP 36 HB2 -0.01 0.12 0.25 -0.04 2.71 3.03 1ugvA3 ASP 36 HB3 -0.06 -0.00 -0.02 -0.04 2.70 2.59 1ugvA3 ASN 37 H 0.03 0.18 0.14 -0.55 8.53 8.33 1ugvA3 ASN 37 HA 0.12 0.02 0.47 -0.75 4.76 4.63 1ugvA3 ASN 37 HB2 -0.26 -0.07 -0.09 -0.04 2.88 2.42 1ugvA3 ASN 37 HB3 -0.04 0.04 0.17 -0.04 2.79 2.93 1ugvA3 ASN 37 HD21 -0.16 -0.03 -0.04 -0.04 7.03 6.76 1ugvA3 ASN 37 HD22 0.06 0.05 -0.03 -0.04 7.74 7.78 1ugvA3 VAL 38 H 0.12 0.45 -0.01 -0.55 8.24 8.25 1ugvA3 VAL 38 HA -0.02 0.16 0.69 -0.75 4.13 4.20 1ugvA3 VAL 38 HB -0.01 -0.02 -0.30 -0.04 2.12 1.75 1ugvA3 VAL 38 HG13 -0.36 -0.01 -0.33 -0.04 0.97 0.22 1ugvA3 VAL 38 HG23 -0.07 0.02 -0.33 -0.04 0.95 0.52 1ugvA3 HIS 39 H -0.07 0.26 -0.00 -0.55 8.41 8.05 1ugvA3 HIS 39 HA 0.19 0.13 0.59 -0.75 4.63 4.78 1ugvA3 HIS 39 HB2 0.09 0.02 0.10 -0.04 3.26 3.43 1ugvA3 HIS 39 HB3 0.10 -0.01 -0.37 -0.04 3.20 2.88 1ugvA3 HIS 39 HD2 0.05 0.02 -0.05 -0.04 6.97 6.95 1ugvA3 HIS 39 HE1 0.05 -0.03 -0.14 -0.04 7.75 7.58 1ugvA3 PRO 40 HA 0.11 -0.01 0.69 -0.51 4.44 4.73 1ugvA3 PRO 40 HB2 0.14 0.16 0.10 -0.04 2.28 2.64 1ugvA3 PRO 40 HB3 0.12 -0.05 0.11 -0.04 2.02 2.15 1ugvA3 PRO 40 HG2 0.14 0.07 0.14 -0.04 2.03 2.34 1ugvA3 PRO 40 HG3 0.10 0.01 0.10 -0.04 2.03 2.19 1ugvA3 PRO 40 HD2 0.33 0.14 0.20 -0.04 3.68 4.31 1ugvA3 PRO 40 HD3 0.22 0.11 0.20 -0.04 3.65 4.14 1ugvA3 SER 41 H 0.04 0.37 0.57 -0.55 8.46 8.89 1ugvA3 SER 41 HA 0.08 0.08 0.35 -0.75 4.49 4.24 1ugvA3 SER 41 HB2 0.02 -0.08 -0.43 -0.04 3.95 3.41 1ugvA3 SER 41 HB3 0.12 -0.00 -0.08 -0.04 3.93 3.93 1ugvA3 GLN 42 H 0.07 0.05 0.13 -0.55 8.47 8.18 1ugvA3 GLN 42 HA 0.08 0.18 0.53 -0.75 4.36 4.40 1ugvA3 GLN 42 HB2 0.05 -0.03 0.13 -0.04 2.15 2.26 1ugvA3 GLN 42 HB3 0.03 -0.01 -0.03 -0.04 2.02 1.96 1ugvA3 GLN 42 HG2 0.03 -0.03 0.02 -0.04 2.40 2.38 1ugvA3 GLN 42 HG3 0.05 0.03 0.10 -0.04 2.39 2.53 1ugvA3 GLN 42 HE21 0.03 -0.02 0.00 -0.04 6.97 6.94 1ugvA3 GLN 42 HE22 0.03 0.02 -0.00 -0.04 7.69 7.69 1ugvA3 GLU 43 H 0.07 -0.07 -0.10 -0.55 8.60 7.96 1ugvA3 GLU 43 HA 0.08 0.16 0.53 -0.75 4.29 4.31 1ugvA3 GLU 43 HB2 -0.07 -0.09 0.04 -0.04 2.09 1.93 1ugvA3 GLU 43 HB3 0.24 0.03 -0.17 -0.04 1.99 2.05 1ugvA3 GLU 43 HG2 0.04 0.06 0.07 -0.04 2.34 2.47 1ugvA3 GLU 43 HG3 -0.12 -0.05 -0.01 -0.04 2.34 2.12 1ugvA3 PRO 44 HA 0.10 0.09 0.55 -0.51 4.44 4.67 1ugvA3 PRO 44 HB2 0.07 0.02 -0.00 -0.04 2.28 2.32 1ugvA3 PRO 44 HB3 0.07 0.05 0.09 -0.04 2.02 2.19 1ugvA3 PRO 44 HG2 0.12 0.02 0.10 -0.04 2.03 2.23 1ugvA3 PRO 44 HG3 0.08 0.06 0.09 -0.04 2.03 2.21 1ugvA3 PRO 44 HD2 0.20 0.06 0.17 -0.04 3.68 4.06 1ugvA3 PRO 44 HD3 0.10 0.18 0.22 -0.04 3.65 4.11 1ugvA3 GLY 45 H 0.04 0.18 0.18 -0.55 8.43 8.29 1ugvA3 GLY 45 HA2 -0.08 0.01 0.32 -0.51 4.01 3.74 1ugvA3 GLY 45 HA3 -0.20 0.07 0.45 -0.51 4.01 3.82 1ugvA3 TRP 46 H 0.14 0.37 -0.14 -0.55 7.97 7.80 1ugvA3 TRP 46 HA -0.03 0.15 0.97 -0.75 4.62 4.95 1ugvA3 TRP 46 HB2 -0.03 0.00 -0.22 -0.04 3.23 2.95 1ugvA3 TRP 46 HB3 -0.05 -0.04 -0.07 -0.04 3.23 3.04 1ugvA3 TRP 46 HD1 -0.03 0.09 -0.39 -0.04 7.22 6.85 1ugvA3 TRP 46 HE1 -0.07 -0.01 -0.06 -0.04 10.20 10.02 1ugvA3 TRP 46 HE3 -0.06 0.03 -0.55 -0.04 7.59 6.96 1ugvA3 TRP 46 HZ2 -0.14 0.01 -0.04 -0.04 7.44 7.23 1ugvA3 TRP 46 HZ3 -0.08 0.01 -0.20 -0.04 7.13 6.82 1ugvA3 TRP 46 HH2 -0.16 0.00 -0.05 -0.04 7.19 6.94 1ugvA3 LEU 47 H 0.11 0.99 0.37 -0.55 8.37 9.30 1ugvA3 LEU 47 HA 0.00 0.07 1.12 -0.75 4.35 4.78 1ugvA3 LEU 47 HB2 -0.16 -0.05 -0.07 -0.04 1.64 1.32 1ugvA3 LEU 47 HB3 -0.11 0.07 -0.06 -0.04 1.64 1.50 1ugvA3 LEU 47 HG -0.00 -0.11 -0.20 -0.04 1.64 1.29 1ugvA3 LEU 47 HD13 -0.16 0.00 -0.18 -0.04 0.93 0.55 1ugvA3 LEU 47 HD23 0.20 0.02 -0.25 -0.04 0.89 0.81 1ugvA3 GLU 48 H -0.36 0.91 0.29 -0.55 8.60 8.89 1ugvA3 GLU 48 HA -0.12 0.38 1.21 -0.75 4.29 5.01 1ugvA3 GLU 48 HB2 -0.17 -0.18 -0.01 -0.04 2.09 1.69 1ugvA3 GLU 48 HB3 -0.70 0.03 0.08 -0.04 1.99 1.37 1ugvA3 GLU 48 HG2 -0.02 0.02 -0.09 -0.04 2.34 2.20 1ugvA3 GLU 48 HG3 -0.05 0.29 0.03 -0.04 2.34 2.57 1ugvA3 GLY 49 H -0.12 0.16 0.06 -0.55 8.43 7.98 1ugvA3 GLY 49 HA2 -0.03 0.57 1.05 -0.51 4.01 5.09 1ugvA3 GLY 49 HA3 -0.07 -0.10 0.24 -0.51 4.01 3.56 1ugvA3 THR 50 H 0.03 0.74 0.23 -0.55 8.28 8.74 1ugvA3 THR 50 HA 0.04 0.28 0.89 -0.75 4.39 4.85 1ugvA3 THR 50 HB -0.02 -0.02 0.06 -0.04 4.32 4.30 1ugvA3 THR 50 HG23 -0.00 -0.04 -0.27 -0.04 1.22 0.86 1ugvA3 LEU 51 H 0.09 1.06 0.22 -0.55 8.37 9.19 1ugvA3 LEU 51 HA 0.06 0.09 1.02 -0.75 4.35 4.76 1ugvA3 LEU 51 HB2 0.33 -0.06 -0.12 -0.04 1.64 1.75 1ugvA3 LEU 51 HB3 0.20 0.07 0.09 -0.04 1.64 1.95 1ugvA3 LEU 51 HG 0.06 0.03 -0.20 -0.04 1.64 1.50 1ugvA3 LEU 51 HD13 -0.16 -0.02 -0.06 -0.04 0.93 0.66 1ugvA3 LEU 51 HD23 0.28 -0.03 -0.03 -0.04 0.89 1.07 1ugvA3 ASN 52 H 0.01 0.16 0.08 -0.55 8.53 8.23 1ugvA3 ASN 52 HA 0.00 0.00 0.35 -0.75 4.76 4.37 1ugvA3 ASN 52 HB2 0.03 0.23 -0.14 -0.04 2.88 2.96 1ugvA3 ASN 52 HB3 0.01 0.02 0.19 -0.04 2.79 2.97 1ugvA3 ASN 52 HD21 0.01 -0.04 -0.22 -0.04 7.03 6.73 1ugvA3 ASN 52 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 1ugvA3 GLY 53 H 0.00 0.07 -0.05 -0.55 8.43 7.90 1ugvA3 GLY 53 HA2 -0.00 -0.01 0.20 -0.51 4.01 3.70 1ugvA3 GLY 53 HA3 0.00 0.04 0.30 -0.51 4.01 3.85 1ugvA3 LYS 54 H 0.03 -0.05 -0.82 -0.55 8.42 7.02 1ugvA3 LYS 54 HA 0.02 0.08 0.70 -0.75 4.32 4.37 1ugvA3 LYS 54 HB2 0.03 0.15 -0.15 -0.04 1.87 1.85 1ugvA3 LYS 54 HB3 0.05 0.19 0.07 -0.04 1.79 2.06 1ugvA3 LYS 54 HG2 0.04 0.00 -0.17 -0.04 1.46 1.29 1ugvA3 LYS 54 HG3 0.02 -0.02 0.10 -0.04 1.46 1.52 1ugvA3 LYS 54 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 1ugvA3 LYS 54 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 1ugvA3 LYS 54 HE2 0.06 -0.01 0.01 -0.04 2.99 3.01 1ugvA3 LYS 54 HE3 0.04 0.02 0.02 -0.04 2.99 3.02 1ugvA3 THR 55 H 0.02 0.17 0.11 -0.55 8.28 8.04 1ugvA3 THR 55 HA 0.03 0.34 1.05 -0.75 4.39 5.06 1ugvA3 THR 55 HB 0.02 -0.06 0.06 -0.04 4.32 4.30 1ugvA3 THR 55 HG23 0.02 0.00 -0.19 -0.04 1.22 1.02 1ugvA3 GLY 56 H 0.02 0.45 0.23 -0.55 8.43 8.58 1ugvA3 GLY 56 HA2 0.01 0.08 0.34 -0.51 4.01 3.92 1ugvA3 GLY 56 HA3 0.03 0.05 0.07 -0.51 4.01 3.66 1ugvA3 LEU 57 H -0.01 0.29 0.05 -0.55 8.37 8.14 1ugvA3 LEU 57 HA 0.02 0.21 0.87 -0.75 4.35 4.69 1ugvA3 LEU 57 HB2 -0.25 0.07 0.28 -0.04 1.64 1.69 1ugvA3 LEU 57 HB3 -0.23 -0.07 0.04 -0.04 1.64 1.34 1ugvA3 LEU 57 HG -0.10 0.12 0.11 -0.04 1.64 1.73 1ugvA3 LEU 57 HD13 -0.34 -0.05 0.02 -0.04 0.93 0.52 1ugvA3 LEU 57 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.69 1ugvA3 ILE 58 H 0.20 0.65 0.39 -0.55 8.25 8.94 1ugvA3 ILE 58 HA 0.31 0.19 0.89 -0.75 4.18 4.82 1ugvA3 ILE 58 HB -0.21 -0.05 -0.06 -0.04 1.89 1.53 1ugvA3 ILE 58 HG12 0.01 0.02 -0.25 -0.04 1.49 1.23 1ugvA3 ILE 58 HG13 0.01 -0.03 -0.98 -0.04 1.21 0.16 1ugvA3 ILE 58 HG23 -0.35 0.01 -0.23 -0.04 0.93 0.31 1ugvA3 ILE 58 HD13 -0.53 -0.02 -0.24 -0.04 0.88 0.05 1ugvA3 PRO 59 HA -0.94 0.21 0.68 -0.51 4.44 3.89 1ugvA3 PRO 59 HB2 -0.27 -0.04 -0.04 -0.04 2.28 1.90 1ugvA3 PRO 59 HB3 -0.76 0.10 0.08 -0.04 2.02 1.39 1ugvA3 PRO 59 HG2 0.09 0.05 0.06 -0.04 2.03 2.18 1ugvA3 PRO 59 HG3 -0.06 0.07 0.05 -0.04 2.03 2.05 1ugvA3 PRO 59 HD2 0.41 0.11 0.11 -0.04 3.68 4.28 1ugvA3 PRO 59 HD3 0.40 0.19 0.17 -0.04 3.65 4.38 1ugvA3 GLU 60 H -0.37 0.51 0.20 -0.55 8.60 8.39 1ugvA3 GLU 60 HA -0.07 0.05 0.28 -0.75 4.29 3.80 1ugvA3 GLU 60 HB2 -0.02 -0.02 -0.11 -0.04 2.09 1.91 1ugvA3 GLU 60 HB3 -0.15 0.08 -0.02 -0.04 1.99 1.86 1ugvA3 GLU 60 HG2 -0.01 0.03 -0.20 -0.04 2.34 2.12 1ugvA3 GLU 60 HG3 0.07 -0.00 0.06 -0.04 2.34 2.43 1ugvA3 ASN 61 H -0.19 0.09 -0.39 -0.55 8.53 7.49 1ugvA3 ASN 61 HA 0.03 0.20 0.62 -0.75 4.76 4.86 1ugvA3 ASN 61 HB2 0.01 0.03 0.17 -0.04 2.88 3.06 1ugvA3 ASN 61 HB3 -0.09 -0.00 0.07 -0.04 2.79 2.73 1ugvA3 ASN 61 HD21 0.14 0.02 0.01 -0.04 7.03 7.15 1ugvA3 ASN 61 HD22 -0.08 -0.01 -0.08 -0.04 7.74 7.53 1ugvA3 TYR 62 H 0.13 0.32 -0.65 -0.55 8.29 7.53 1ugvA3 TYR 62 HA 0.28 0.13 0.76 -0.75 4.56 4.98 1ugvA3 TYR 62 HB2 0.05 -0.07 -0.07 -0.04 3.06 2.93 1ugvA3 TYR 62 HB3 0.27 -0.02 0.08 -0.04 2.98 3.27 1ugvA3 TYR 62 HD2 0.17 0.12 -0.09 -0.04 7.15 7.31 1ugvA3 TYR 62 HE2 -0.04 0.06 -0.42 -0.04 6.85 6.41 1ugvA3 VAL 63 H 0.07 0.30 -0.00 -0.55 8.24 8.06 1ugvA3 VAL 63 HA 0.01 0.24 0.88 -0.75 4.13 4.50 1ugvA3 VAL 63 HB -0.24 -0.13 -0.14 -0.04 2.12 1.58 1ugvA3 VAL 63 HG13 -0.27 0.04 -0.39 -0.04 0.97 0.30 1ugvA3 VAL 63 HG23 -0.16 0.06 -0.13 -0.04 0.95 0.68 1ugvA3 GLU 64 H -0.07 0.11 0.07 -0.55 8.60 8.16 1ugvA3 GLU 64 HA 0.05 0.13 0.75 -0.75 4.29 4.47 1ugvA3 GLU 64 HB2 -0.01 0.06 -0.06 -0.04 2.09 2.03 1ugvA3 GLU 64 HB3 -0.03 0.03 -0.00 -0.04 1.99 1.94 1ugvA3 GLU 64 HG2 0.00 -0.06 -0.03 -0.04 2.34 2.21 1ugvA3 GLU 64 HG3 0.05 0.19 -0.19 -0.04 2.34 2.34 1ugvA3 PHE 65 H 0.22 0.12 0.05 -0.55 8.34 8.17 1ugvA3 PHE 65 HA 0.02 0.00 0.56 -0.75 4.62 4.45 1ugvA3 PHE 65 HB2 0.01 -0.04 0.12 -0.04 3.15 3.20 1ugvA3 PHE 65 HB3 0.01 0.19 0.03 -0.04 3.06 3.26 1ugvA3 PHE 65 HD2 0.01 0.05 -0.01 -0.04 7.28 7.29 1ugvA3 PHE 65 HE2 0.01 0.05 -0.17 -0.04 7.38 7.23 1ugvA3 PHE 65 HZ 0.00 -0.04 -0.24 -0.04 7.32 7.01 1ugvA3 LEU 66 H 0.11 0.47 0.38 -0.55 8.37 8.78 1ugvA3 LEU 66 HA 0.06 0.19 0.85 -0.75 4.35 4.69 1ugvA3 LEU 66 HB2 0.04 -0.04 0.01 -0.04 1.64 1.62 1ugvA3 LEU 66 HB3 0.03 -0.09 0.14 -0.04 1.64 1.68 1ugvA3 LEU 66 HG 0.01 0.09 -0.08 -0.04 1.64 1.62 1ugvA3 LEU 66 HD13 -0.00 -0.02 -0.37 -0.04 0.93 0.50 1ugvA3 LEU 66 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 1ugvA3 SER 67 H 0.04 0.03 0.12 -0.55 8.46 8.10 1ugvA3 SER 67 HA 0.03 0.00 0.38 -0.75 4.49 4.15 1ugvA3 SER 67 HB2 0.04 -0.05 -0.06 -0.04 3.95 3.84 1ugvA3 SER 67 HB3 0.06 0.20 -0.02 -0.04 3.93 4.13 1ugvA3 GLY 68 H 0.02 0.03 0.13 -0.55 8.43 8.06 1ugvA3 GLY 68 HA2 0.01 -0.01 0.32 -0.51 4.01 3.81 1ugvA3 GLY 68 HA3 0.01 0.28 0.78 -0.51 4.01 4.56 1ugvA3 PRO 69 HA 0.00 0.04 0.59 -0.51 4.44 4.55 1ugvA3 PRO 69 HB2 -0.00 0.06 -0.03 -0.04 2.28 2.27 1ugvA3 PRO 69 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1ugvA3 PRO 69 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 1ugvA3 PRO 69 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1ugvA3 PRO 69 HD2 -0.01 0.15 0.20 -0.04 3.68 3.98 1ugvA3 PRO 69 HD3 -0.00 0.07 0.19 -0.04 3.65 3.87 1ugvA3 SER 70 H 0.00 0.14 0.20 -0.55 8.46 8.25 1ugvA3 SER 70 HA 0.00 0.21 0.88 -0.75 4.49 4.84 1ugvA3 SER 70 HB2 0.01 0.08 -0.07 -0.04 3.95 3.93 1ugvA3 SER 70 HB3 0.00 0.01 0.01 -0.04 3.93 3.91 1ugvA3 SER 71 H 0.00 0.02 0.11 -0.55 8.46 8.05 1ugvA3 SER 71 HA -0.00 0.27 0.97 -0.75 4.49 4.98 1ugvA3 SER 71 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 1ugvA3 SER 71 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 1ugvA3 GLY 72 H 0.00 0.04 0.06 -0.55 8.43 7.98 1ugvA3 GLY 72 HA2 0.00 0.05 0.18 -0.51 4.01 3.74 1ugvA3 GLY 72 HA3 0.00 0.17 0.29 -0.51 4.01 3.96