============================================================================= 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 -0.649 -11.188 12.064 -99.200 -91.000 TYR 17 0.840 -0.523 0.331 -10.861 -99.200 -91.000 HIS 23 0.900 -6.128 11.775 6.693 -99.200 -91.000 PHE 29 1.000 2.153 2.061 -0.792 -99.200 -91.000 PHE 35 1.000 2.206 -1.791 1.140 -99.200 -91.000 HIS 39 0.900 -6.678 -4.968 8.915 -99.200 -91.000 TRP 46 1.040 -9.610 3.509 0.764 -99.200 -91.000 TRP6 46 1.020 -7.630 4.443 -0.086 -99.200 -91.000 TYR 62 0.840 -1.688 3.205 -6.729 -99.200 -91.000 PHE 65 1.000 -4.650 -8.834 0.040 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugvA15 GLY 1 HA2 -0.01 -0.06 0.15 -0.51 4.01 3.58 1ugvA15 GLY 1 HA3 -0.01 -0.08 0.23 -0.51 4.01 3.64 1ugvA15 SER 2 H -0.01 -0.04 0.13 -0.55 8.46 8.00 1ugvA15 SER 2 HA -0.01 0.24 0.97 -0.75 4.49 4.95 1ugvA15 SER 2 HB2 -0.00 0.03 -0.08 -0.04 3.95 3.85 1ugvA15 SER 2 HB3 -0.01 -0.12 0.13 -0.04 3.93 3.89 1ugvA15 SER 3 H -0.01 -0.02 0.17 -0.55 8.46 8.05 1ugvA15 SER 3 HA -0.01 0.05 0.40 -0.75 4.49 4.18 1ugvA15 SER 3 HB2 -0.01 -0.02 0.12 -0.04 3.95 4.00 1ugvA15 SER 3 HB3 -0.01 0.03 -0.10 -0.04 3.93 3.81 1ugvA15 GLY 4 H -0.01 0.03 0.06 -0.55 8.43 7.96 1ugvA15 GLY 4 HA2 -0.01 0.18 0.40 -0.51 4.01 4.07 1ugvA15 GLY 4 HA3 -0.01 -0.07 0.39 -0.51 4.01 3.82 1ugvA15 SER 5 H -0.02 0.09 0.06 -0.55 8.46 8.05 1ugvA15 SER 5 HA -0.04 0.15 0.38 -0.75 4.49 4.22 1ugvA15 SER 5 HB2 -0.02 -0.07 0.19 -0.04 3.95 4.01 1ugvA15 SER 5 HB3 -0.03 0.08 0.16 -0.04 3.93 4.10 1ugvA15 SER 6 H -0.03 0.67 0.20 -0.55 8.46 8.76 1ugvA15 SER 6 HA -0.02 0.03 0.65 -0.75 4.49 4.40 1ugvA15 SER 6 HB2 -0.02 0.05 -0.09 -0.04 3.95 3.86 1ugvA15 SER 6 HB3 -0.02 0.03 0.18 -0.04 3.93 4.08 1ugvA15 GLY 7 H -0.02 0.21 0.05 -0.55 8.43 8.12 1ugvA15 GLY 7 HA2 -0.02 -0.08 0.33 -0.51 4.01 3.73 1ugvA15 GLY 7 HA3 -0.03 0.24 0.83 -0.51 4.01 4.55 1ugvA15 THR 8 H -0.01 0.03 0.14 -0.55 8.28 7.88 1ugvA15 THR 8 HA -0.01 0.02 0.43 -0.75 4.39 4.07 1ugvA15 THR 8 HB -0.00 -0.09 0.17 -0.04 4.32 4.36 1ugvA15 THR 8 HG23 0.00 0.06 -0.03 -0.04 1.22 1.22 1ugvA15 PRO 9 HA -0.18 0.13 0.47 -0.51 4.44 4.35 1ugvA15 PRO 9 HB2 0.03 -0.13 0.21 -0.04 2.28 2.36 1ugvA15 PRO 9 HB3 -0.06 0.01 0.15 -0.04 2.02 2.08 1ugvA15 PRO 9 HG2 0.05 0.03 0.06 -0.04 2.03 2.12 1ugvA15 PRO 9 HG3 0.01 -0.00 0.10 -0.04 2.03 2.10 1ugvA15 PRO 9 HD2 0.01 0.09 0.18 -0.04 3.68 3.92 1ugvA15 PRO 9 HD3 -0.01 0.10 0.22 -0.04 3.65 3.92 1ugvA15 PHE 10 H -0.19 0.01 0.15 -0.55 8.34 7.75 1ugvA15 PHE 10 HA 0.04 0.08 0.35 -0.75 4.62 4.33 1ugvA15 PHE 10 HB2 0.05 -0.07 0.13 -0.04 3.15 3.21 1ugvA15 PHE 10 HB3 0.07 -0.03 0.23 -0.04 3.06 3.28 1ugvA15 PHE 10 HD2 0.03 -0.01 0.08 -0.04 7.28 7.34 1ugvA15 PHE 10 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1ugvA15 PHE 10 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 1ugvA15 ARG 11 H 0.28 0.08 0.23 -0.55 8.46 8.49 1ugvA15 ARG 11 HA 0.14 0.26 0.72 -0.75 4.34 4.70 1ugvA15 ARG 11 HB2 0.21 0.03 0.19 -0.04 1.90 2.29 1ugvA15 ARG 11 HB3 0.30 0.01 0.05 -0.04 1.80 2.11 1ugvA15 ARG 11 HG2 0.18 -0.01 0.06 -0.04 1.67 1.86 1ugvA15 ARG 11 HG3 0.11 0.09 0.06 -0.04 1.67 1.90 1ugvA15 ARG 11 HD2 0.10 -0.00 0.04 -0.04 3.22 3.32 1ugvA15 ARG 11 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.16 1ugvA15 LYS 12 H 0.16 0.26 0.27 -0.55 8.42 8.55 1ugvA15 LYS 12 HA 0.08 0.32 0.89 -0.75 4.32 4.86 1ugvA15 LYS 12 HB2 0.06 -0.00 0.03 -0.04 1.87 1.91 1ugvA15 LYS 12 HB3 0.03 -0.02 0.06 -0.04 1.79 1.82 1ugvA15 LYS 12 HG2 0.07 -0.04 -0.03 -0.04 1.46 1.42 1ugvA15 LYS 12 HG3 0.10 -0.01 -0.82 -0.04 1.46 0.69 1ugvA15 LYS 12 HD2 0.05 0.06 -0.07 -0.04 1.69 1.68 1ugvA15 LYS 12 HD3 0.03 -0.02 -0.09 -0.04 1.68 1.56 1ugvA15 LYS 12 HE2 0.05 -0.06 -0.07 -0.04 2.99 2.87 1ugvA15 LYS 12 HE3 0.08 0.02 -0.10 -0.04 2.99 2.96 1ugvA15 ALA 13 H 0.05 0.39 0.29 -0.55 8.40 8.58 1ugvA15 ALA 13 HA -0.10 0.10 0.65 -0.75 4.34 4.23 1ugvA15 ALA 13 HB3 -0.42 0.01 -0.19 -0.04 1.41 0.76 1ugvA15 LYS 14 H -0.04 0.32 -0.08 -0.55 8.42 8.06 1ugvA15 LYS 14 HA -0.11 0.35 0.89 -0.75 4.32 4.69 1ugvA15 LYS 14 HB2 -0.07 -0.01 -0.16 -0.04 1.87 1.59 1ugvA15 LYS 14 HB3 -0.04 0.11 0.03 -0.04 1.79 1.85 1ugvA15 LYS 14 HG2 -0.08 0.10 -0.49 -0.04 1.46 0.95 1ugvA15 LYS 14 HG3 -0.10 -0.08 -0.29 -0.04 1.46 0.95 1ugvA15 LYS 14 HD2 -0.07 0.00 -0.08 -0.04 1.69 1.51 1ugvA15 LYS 14 HD3 -0.05 -0.01 -0.10 -0.04 1.68 1.48 1ugvA15 LYS 14 HE2 -0.05 -0.01 -0.06 -0.04 2.99 2.83 1ugvA15 LYS 14 HE3 -0.06 -0.01 -0.11 -0.04 2.99 2.78 1ugvA15 ALA 15 H -0.16 0.72 0.24 -0.55 8.40 8.66 1ugvA15 ALA 15 HA 0.13 0.21 0.68 -0.75 4.34 4.60 1ugvA15 ALA 15 HB3 0.04 0.02 -0.02 -0.04 1.41 1.40 1ugvA15 LEU 16 H 0.01 0.82 0.10 -0.55 8.37 8.75 1ugvA15 LEU 16 HA -0.29 0.08 0.52 -0.75 4.35 3.91 1ugvA15 LEU 16 HB2 -0.18 -0.03 -0.03 -0.04 1.64 1.35 1ugvA15 LEU 16 HB3 -0.86 -0.01 -0.06 -0.04 1.64 0.67 1ugvA15 LEU 16 HG -0.06 -0.03 -0.48 -0.04 1.64 1.04 1ugvA15 LEU 16 HD13 0.06 0.01 -0.15 -0.04 0.93 0.82 1ugvA15 LEU 16 HD23 -0.13 -0.01 -0.14 -0.04 0.89 0.57 1ugvA15 TYR 17 H -0.23 0.23 0.14 -0.55 8.29 7.89 1ugvA15 TYR 17 HA -0.13 0.15 0.92 -0.75 4.56 4.75 1ugvA15 TYR 17 HB2 -1.80 0.02 -0.01 -0.04 3.06 1.23 1ugvA15 TYR 17 HB3 -0.31 0.04 0.06 -0.04 2.98 2.72 1ugvA15 TYR 17 HD2 -0.45 -0.02 0.04 -0.04 7.15 6.69 1ugvA15 TYR 17 HE2 -0.09 0.03 -0.03 -0.04 6.85 6.72 1ugvA15 ALA 18 H 0.12 0.12 0.16 -0.55 8.40 8.25 1ugvA15 ALA 18 HA 0.26 0.05 0.40 -0.75 4.34 4.29 1ugvA15 ALA 18 HB3 0.10 -0.02 0.21 -0.04 1.41 1.65 1ugvA15 CYS 19 H -0.09 0.24 0.26 -0.55 8.50 8.36 1ugvA15 CYS 19 HA 0.08 0.19 0.97 -0.75 4.58 5.07 1ugvA15 CYS 19 HB2 0.12 0.06 -0.02 -0.04 2.97 3.09 1ugvA15 CYS 19 HB3 -0.41 0.02 0.00 -0.04 2.97 2.55 1ugvA15 LYS 20 H -0.06 0.21 0.14 -0.55 8.42 8.15 1ugvA15 LYS 20 HA -0.09 0.09 1.04 -0.75 4.32 4.60 1ugvA15 LYS 20 HB2 -0.02 -0.02 -0.06 -0.04 1.87 1.72 1ugvA15 LYS 20 HB3 -0.02 0.00 0.14 -0.04 1.79 1.87 1ugvA15 LYS 20 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.35 1ugvA15 LYS 20 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.35 1ugvA15 LYS 20 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.57 1ugvA15 LYS 20 HD3 -0.02 0.26 -0.12 -0.04 1.68 1.76 1ugvA15 LYS 20 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.87 1ugvA15 LYS 20 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1ugvA15 ALA 21 H -0.09 0.09 -0.04 -0.55 8.40 7.82 1ugvA15 ALA 21 HA -0.06 -0.00 0.17 -0.75 4.34 3.69 1ugvA15 ALA 21 HB3 -0.06 -0.01 -0.27 -0.04 1.41 1.02 1ugvA15 GLU 22 H -0.04 -0.16 0.04 -0.55 8.60 7.89 1ugvA15 GLU 22 HA -0.01 0.16 0.44 -0.75 4.29 4.12 1ugvA15 GLU 22 HB2 -0.00 -0.00 -0.00 -0.04 2.09 2.04 1ugvA15 GLU 22 HB3 -0.01 0.22 0.02 -0.04 1.99 2.17 1ugvA15 GLU 22 HG2 -0.01 0.14 -0.14 -0.04 2.34 2.28 1ugvA15 GLU 22 HG3 -0.01 -0.32 0.03 -0.04 2.34 2.00 1ugvA15 HIS 23 H 0.03 -0.04 0.13 -0.55 8.41 7.99 1ugvA15 HIS 23 HA -0.06 0.21 0.60 -0.75 4.63 4.63 1ugvA15 HIS 23 HB2 -0.10 0.10 0.12 -0.04 3.26 3.35 1ugvA15 HIS 23 HB3 -0.12 -0.11 0.25 -0.04 3.20 3.16 1ugvA15 HIS 23 HD2 -0.18 0.02 0.10 -0.04 6.97 6.87 1ugvA15 HIS 23 HE1 -0.06 0.08 -0.04 -0.04 7.75 7.69 1ugvA15 ASP 24 H -0.54 -0.17 0.12 -0.55 8.40 7.26 1ugvA15 ASP 24 HA -0.22 0.15 0.32 -0.75 4.63 4.13 1ugvA15 ASP 24 HB2 -0.20 0.31 0.07 -0.04 2.71 2.85 1ugvA15 ASP 24 HB3 -0.77 -0.15 -0.05 -0.04 2.70 1.69 1ugvA15 SER 25 H -1.23 0.06 0.18 -0.55 8.46 6.92 1ugvA15 SER 25 HA -0.18 0.22 0.53 -0.75 4.49 4.30 1ugvA15 SER 25 HB2 -0.10 0.06 0.14 -0.04 3.95 4.01 1ugvA15 SER 25 HB3 -0.09 -0.08 0.15 -0.04 3.93 3.86 1ugvA15 GLU 26 H -0.22 -0.24 -0.02 -0.55 8.60 7.57 1ugvA15 GLU 26 HA -0.10 0.11 0.46 -0.75 4.29 4.01 1ugvA15 GLU 26 HB2 -0.10 -0.24 0.04 -0.04 2.09 1.75 1ugvA15 GLU 26 HB3 -0.06 0.19 0.07 -0.04 1.99 2.15 1ugvA15 GLU 26 HG2 -0.36 0.09 0.01 -0.04 2.34 2.04 1ugvA15 GLU 26 HG3 -0.18 -0.14 0.11 -0.04 2.34 2.08 1ugvA15 LEU 27 H 0.05 0.33 0.24 -0.55 8.37 8.44 1ugvA15 LEU 27 HA 0.04 0.25 0.88 -0.75 4.35 4.76 1ugvA15 LEU 27 HB2 0.29 -0.01 -0.08 -0.04 1.64 1.80 1ugvA15 LEU 27 HB3 0.31 0.02 -0.06 -0.04 1.64 1.88 1ugvA15 LEU 27 HG 0.04 -0.07 -0.32 -0.04 1.64 1.25 1ugvA15 LEU 27 HD13 0.09 0.01 -0.24 -0.04 0.93 0.74 1ugvA15 LEU 27 HD23 0.06 0.05 -0.28 -0.04 0.89 0.68 1ugvA15 SER 28 H 0.09 0.28 0.14 -0.55 8.46 8.42 1ugvA15 SER 28 HA -0.33 0.26 1.03 -0.75 4.49 4.68 1ugvA15 SER 28 HB2 -0.07 0.11 0.14 -0.04 3.95 4.09 1ugvA15 SER 28 HB3 -0.06 -0.22 -0.02 -0.04 3.93 3.59 1ugvA15 PHE 29 H -0.51 0.49 0.32 -0.55 8.34 8.10 1ugvA15 PHE 29 HA 0.05 0.12 0.53 -0.75 4.62 4.57 1ugvA15 PHE 29 HB2 0.02 -0.02 0.10 -0.04 3.15 3.21 1ugvA15 PHE 29 HB3 0.11 0.12 -0.08 -0.04 3.06 3.17 1ugvA15 PHE 29 HD2 0.29 0.03 -0.47 -0.04 7.28 7.09 1ugvA15 PHE 29 HE2 0.22 0.07 -0.12 -0.04 7.38 7.51 1ugvA15 PHE 29 HZ 0.14 -0.03 -0.07 -0.04 7.32 7.32 1ugvA15 THR 30 H 0.22 0.21 0.14 -0.55 8.28 8.30 1ugvA15 THR 30 HA 0.16 0.09 0.96 -0.75 4.39 4.85 1ugvA15 THR 30 HB 0.06 0.05 0.05 -0.04 4.32 4.43 1ugvA15 THR 30 HG23 0.06 0.00 -0.16 -0.04 1.22 1.08 1ugvA15 ALA 31 H 0.09 0.05 0.06 -0.55 8.40 8.04 1ugvA15 ALA 31 HA 0.04 0.05 -0.07 -0.75 4.34 3.60 1ugvA15 ALA 31 HB3 -0.04 0.02 0.01 -0.04 1.41 1.35 1ugvA15 GLY 32 H -0.07 0.74 0.22 -0.55 8.43 8.77 1ugvA15 GLY 32 HA2 -0.08 0.01 0.29 -0.51 4.01 3.71 1ugvA15 GLY 32 HA3 -0.06 0.09 0.60 -0.51 4.01 4.13 1ugvA15 THR 33 H -0.13 0.12 0.08 -0.55 8.28 7.81 1ugvA15 THR 33 HA -0.22 0.14 0.88 -0.75 4.39 4.44 1ugvA15 THR 33 HB -0.28 0.01 0.14 -0.04 4.32 4.15 1ugvA15 THR 33 HG23 -0.54 0.01 -0.13 -0.04 1.22 0.53 1ugvA15 VAL 34 H -0.26 0.18 0.19 -0.55 8.24 7.79 1ugvA15 VAL 34 HA -0.26 0.28 0.83 -0.75 4.13 4.23 1ugvA15 VAL 34 HB -0.13 -0.01 0.12 -0.04 2.12 2.06 1ugvA15 VAL 34 HG13 -0.05 -0.00 -0.19 -0.04 0.97 0.69 1ugvA15 VAL 34 HG23 -0.08 -0.01 -0.14 -0.04 0.95 0.68 1ugvA15 PHE 35 H -0.01 0.61 0.39 -0.55 8.34 8.78 1ugvA15 PHE 35 HA -0.09 0.21 1.01 -0.75 4.62 5.00 1ugvA15 PHE 35 HB2 -0.16 -0.17 0.09 -0.04 3.15 2.87 1ugvA15 PHE 35 HB3 -0.11 0.07 -0.08 -0.04 3.06 2.90 1ugvA15 PHE 35 HD2 -0.20 0.05 -0.23 -0.04 7.28 6.86 1ugvA15 PHE 35 HE2 -0.46 -0.03 -0.19 -0.04 7.38 6.65 1ugvA15 PHE 35 HZ -3.92 -0.03 -0.17 -0.04 7.32 3.16 1ugvA15 ASP 36 H 0.07 0.34 0.26 -0.55 8.40 8.52 1ugvA15 ASP 36 HA 0.06 0.09 0.54 -0.75 4.63 4.56 1ugvA15 ASP 36 HB2 0.04 -0.01 0.15 -0.04 2.71 2.85 1ugvA15 ASP 36 HB3 0.04 0.01 -0.05 -0.04 2.70 2.66 1ugvA15 ASN 37 H 0.11 0.15 0.13 -0.55 8.53 8.37 1ugvA15 ASN 37 HA 0.11 0.02 0.44 -0.75 4.76 4.57 1ugvA15 ASN 37 HB2 -0.16 -0.08 -0.10 -0.04 2.88 2.50 1ugvA15 ASN 37 HB3 -0.14 0.05 0.17 -0.04 2.79 2.83 1ugvA15 ASN 37 HD21 -0.75 -0.02 -0.02 -0.04 7.03 6.20 1ugvA15 ASN 37 HD22 -2.19 0.01 -0.00 -0.04 7.74 5.52 1ugvA15 VAL 38 H 0.14 0.33 -0.03 -0.55 8.24 8.13 1ugvA15 VAL 38 HA 0.02 0.18 0.77 -0.75 4.13 4.35 1ugvA15 VAL 38 HB 0.07 -0.04 -0.30 -0.04 2.12 1.81 1ugvA15 VAL 38 HG13 -0.29 -0.00 -0.30 -0.04 0.97 0.34 1ugvA15 VAL 38 HG23 -0.00 0.02 -0.34 -0.04 0.95 0.58 1ugvA15 HIS 39 H -0.05 0.29 -0.01 -0.55 8.41 8.09 1ugvA15 HIS 39 HA 0.16 0.14 0.61 -0.75 4.63 4.79 1ugvA15 HIS 39 HB2 0.07 0.04 0.09 -0.04 3.26 3.42 1ugvA15 HIS 39 HB3 0.05 -0.01 -0.33 -0.04 3.20 2.86 1ugvA15 HIS 39 HD2 -0.04 0.07 0.00 -0.04 6.97 6.96 1ugvA15 HIS 39 HE1 0.02 -0.04 -0.15 -0.04 7.75 7.53 1ugvA15 PRO 40 HA 0.04 -0.01 0.70 -0.51 4.44 4.66 1ugvA15 PRO 40 HB2 0.10 0.16 0.12 -0.04 2.28 2.61 1ugvA15 PRO 40 HB3 0.09 -0.06 0.10 -0.04 2.02 2.12 1ugvA15 PRO 40 HG2 0.13 0.07 0.16 -0.04 2.03 2.34 1ugvA15 PRO 40 HG3 0.09 0.01 0.10 -0.04 2.03 2.19 1ugvA15 PRO 40 HD2 0.30 0.13 0.20 -0.04 3.68 4.27 1ugvA15 PRO 40 HD3 0.19 0.11 0.20 -0.04 3.65 4.11 1ugvA15 SER 41 H -0.04 0.22 0.48 -0.55 8.46 8.57 1ugvA15 SER 41 HA -0.05 0.07 0.28 -0.75 4.49 4.04 1ugvA15 SER 41 HB2 -0.01 -0.05 0.05 -0.04 3.95 3.91 1ugvA15 SER 41 HB3 -0.02 -0.04 -0.33 -0.04 3.93 3.50 1ugvA15 GLN 42 H 0.05 0.01 0.13 -0.55 8.47 8.11 1ugvA15 GLN 42 HA 0.07 0.24 0.71 -0.75 4.36 4.63 1ugvA15 GLN 42 HB2 0.05 -0.00 0.07 -0.04 2.15 2.22 1ugvA15 GLN 42 HB3 0.02 -0.05 0.03 -0.04 2.02 1.98 1ugvA15 GLN 42 HG2 0.02 -0.03 -0.00 -0.04 2.40 2.35 1ugvA15 GLN 42 HG3 0.03 0.00 0.03 -0.04 2.39 2.42 1ugvA15 GLN 42 HE21 0.04 -0.01 0.09 -0.04 6.97 7.05 1ugvA15 GLN 42 HE22 0.04 0.00 0.03 -0.04 7.69 7.72 1ugvA15 GLU 43 H 0.07 -0.10 -0.02 -0.55 8.60 8.00 1ugvA15 GLU 43 HA 0.08 0.17 0.53 -0.75 4.29 4.33 1ugvA15 GLU 43 HB2 0.03 -0.10 -0.02 -0.04 2.09 1.96 1ugvA15 GLU 43 HB3 0.23 0.14 -0.06 -0.04 1.99 2.25 1ugvA15 GLU 43 HG2 -0.23 -0.03 -0.02 -0.04 2.34 2.02 1ugvA15 GLU 43 HG3 -0.04 0.07 0.00 -0.04 2.34 2.33 1ugvA15 PRO 44 HA 0.10 0.08 0.53 -0.51 4.44 4.64 1ugvA15 PRO 44 HB2 0.07 0.02 -0.01 -0.04 2.28 2.32 1ugvA15 PRO 44 HB3 0.07 0.06 0.08 -0.04 2.02 2.18 1ugvA15 PRO 44 HG2 0.13 0.02 0.09 -0.04 2.03 2.23 1ugvA15 PRO 44 HG3 0.08 0.06 0.08 -0.04 2.03 2.21 1ugvA15 PRO 44 HD2 0.22 0.06 0.16 -0.04 3.68 4.07 1ugvA15 PRO 44 HD3 0.10 0.17 0.21 -0.04 3.65 4.10 1ugvA15 GLY 45 H 0.03 0.18 0.16 -0.55 8.43 8.25 1ugvA15 GLY 45 HA2 -0.10 0.01 0.31 -0.51 4.01 3.72 1ugvA15 GLY 45 HA3 -0.22 0.07 0.43 -0.51 4.01 3.78 1ugvA15 TRP 46 H 0.12 0.34 -0.12 -0.55 7.97 7.77 1ugvA15 TRP 46 HA -0.03 0.18 0.91 -0.75 4.62 4.92 1ugvA15 TRP 46 HB2 -0.02 -0.00 -0.23 -0.04 3.23 2.93 1ugvA15 TRP 46 HB3 -0.04 -0.06 -0.08 -0.04 3.23 3.01 1ugvA15 TRP 46 HD1 -0.01 0.05 -0.43 -0.04 7.22 6.80 1ugvA15 TRP 46 HE1 -0.02 -0.00 -0.06 -0.04 10.20 10.08 1ugvA15 TRP 46 HE3 -0.04 0.02 -0.57 -0.04 7.59 6.96 1ugvA15 TRP 46 HZ2 -0.05 0.01 -0.03 -0.04 7.44 7.33 1ugvA15 TRP 46 HZ3 -0.06 0.02 -0.19 -0.04 7.13 6.85 1ugvA15 TRP 46 HH2 -0.09 0.02 -0.05 -0.04 7.19 7.02 1ugvA15 LEU 47 H 0.12 1.00 0.36 -0.55 8.37 9.31 1ugvA15 LEU 47 HA -0.03 0.07 1.11 -0.75 4.35 4.74 1ugvA15 LEU 47 HB2 -0.14 -0.04 -0.08 -0.04 1.64 1.34 1ugvA15 LEU 47 HB3 -0.10 0.07 -0.08 -0.04 1.64 1.48 1ugvA15 LEU 47 HG -0.01 -0.11 -0.21 -0.04 1.64 1.26 1ugvA15 LEU 47 HD13 -0.21 0.01 -0.18 -0.04 0.93 0.50 1ugvA15 LEU 47 HD23 0.17 0.02 -0.25 -0.04 0.89 0.80 1ugvA15 GLU 48 H -0.38 1.01 0.36 -0.55 8.60 9.04 1ugvA15 GLU 48 HA -0.12 0.40 1.21 -0.75 4.29 5.02 1ugvA15 GLU 48 HB2 -0.20 -0.20 -0.01 -0.04 2.09 1.64 1ugvA15 GLU 48 HB3 -0.75 0.02 0.09 -0.04 1.99 1.31 1ugvA15 GLU 48 HG2 0.03 0.02 -0.11 -0.04 2.34 2.24 1ugvA15 GLU 48 HG3 -0.04 0.26 -0.01 -0.04 2.34 2.50 1ugvA15 GLY 49 H -0.12 0.19 0.08 -0.55 8.43 8.04 1ugvA15 GLY 49 HA2 -0.00 0.48 1.07 -0.51 4.01 5.05 1ugvA15 GLY 49 HA3 -0.05 -0.07 0.30 -0.51 4.01 3.68 1ugvA15 THR 50 H 0.05 0.70 0.27 -0.55 8.28 8.75 1ugvA15 THR 50 HA 0.05 0.29 0.98 -0.75 4.39 4.96 1ugvA15 THR 50 HB 0.02 -0.02 0.03 -0.04 4.32 4.31 1ugvA15 THR 50 HG23 0.02 -0.05 -0.22 -0.04 1.22 0.93 1ugvA15 LEU 51 H 0.08 0.98 0.22 -0.55 8.37 9.11 1ugvA15 LEU 51 HA 0.07 0.04 0.83 -0.75 4.35 4.53 1ugvA15 LEU 51 HB2 0.36 0.02 -0.18 -0.04 1.64 1.80 1ugvA15 LEU 51 HB3 0.22 0.06 0.04 -0.04 1.64 1.92 1ugvA15 LEU 51 HG 0.09 0.01 -0.18 -0.04 1.64 1.52 1ugvA15 LEU 51 HD13 -0.16 -0.01 0.01 -0.04 0.93 0.74 1ugvA15 LEU 51 HD23 0.35 -0.01 -0.06 -0.04 0.89 1.13 1ugvA15 ASN 52 H 0.02 0.13 0.11 -0.55 8.53 8.25 1ugvA15 ASN 52 HA 0.02 0.01 0.37 -0.75 4.76 4.41 1ugvA15 ASN 52 HB2 0.04 0.24 -0.10 -0.04 2.88 3.01 1ugvA15 ASN 52 HB3 0.02 0.02 0.22 -0.04 2.79 3.02 1ugvA15 ASN 52 HD21 0.03 0.05 -0.00 -0.04 7.03 7.06 1ugvA15 ASN 52 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 1ugvA15 GLY 53 H 0.02 0.04 -0.01 -0.55 8.43 7.94 1ugvA15 GLY 53 HA2 0.02 -0.01 0.24 -0.51 4.01 3.75 1ugvA15 GLY 53 HA3 0.02 0.06 0.33 -0.51 4.01 3.91 1ugvA15 LYS 54 H 0.04 -0.09 -0.72 -0.55 8.42 7.10 1ugvA15 LYS 54 HA 0.02 0.11 0.79 -0.75 4.32 4.48 1ugvA15 LYS 54 HB2 0.03 0.16 -0.16 -0.04 1.87 1.87 1ugvA15 LYS 54 HB3 0.05 0.10 0.09 -0.04 1.79 2.00 1ugvA15 LYS 54 HG2 0.02 0.06 -0.04 -0.04 1.46 1.46 1ugvA15 LYS 54 HG3 0.01 -0.01 0.11 -0.04 1.46 1.53 1ugvA15 LYS 54 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 1ugvA15 LYS 54 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 1ugvA15 LYS 54 HE2 -0.00 -0.06 0.02 -0.04 2.99 2.91 1ugvA15 LYS 54 HE3 -0.00 0.10 -0.03 -0.04 2.99 3.02 1ugvA15 THR 55 H 0.01 0.20 0.15 -0.55 8.28 8.10 1ugvA15 THR 55 HA 0.03 0.32 1.14 -0.75 4.39 5.12 1ugvA15 THR 55 HB 0.01 -0.05 0.06 -0.04 4.32 4.30 1ugvA15 THR 55 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 1ugvA15 GLY 56 H 0.00 0.42 0.26 -0.55 8.43 8.56 1ugvA15 GLY 56 HA2 -0.03 -0.01 0.49 -0.51 4.01 3.95 1ugvA15 GLY 56 HA3 -0.02 0.32 0.38 -0.51 4.01 4.18 1ugvA15 LEU 57 H -0.07 0.29 -0.09 -0.55 8.37 7.95 1ugvA15 LEU 57 HA -0.00 0.23 0.75 -0.75 4.35 4.57 1ugvA15 LEU 57 HB2 -0.26 -0.11 -0.03 -0.04 1.64 1.20 1ugvA15 LEU 57 HB3 -0.20 0.01 -0.04 -0.04 1.64 1.38 1ugvA15 LEU 57 HG -0.12 -0.00 -0.09 -0.04 1.64 1.38 1ugvA15 LEU 57 HD13 -0.34 -0.01 -0.04 -0.04 0.93 0.50 1ugvA15 LEU 57 HD23 -0.04 0.02 -0.14 -0.04 0.89 0.68 1ugvA15 ILE 58 H 0.20 0.55 0.37 -0.55 8.25 8.82 1ugvA15 ILE 58 HA 0.28 0.19 0.87 -0.75 4.18 4.77 1ugvA15 ILE 58 HB -0.18 -0.06 -0.05 -0.04 1.89 1.55 1ugvA15 ILE 58 HG12 -0.02 0.03 -0.24 -0.04 1.49 1.21 1ugvA15 ILE 58 HG13 -0.04 -0.02 -0.91 -0.04 1.21 0.20 1ugvA15 ILE 58 HG23 -0.29 0.01 -0.22 -0.04 0.93 0.39 1ugvA15 ILE 58 HD13 -0.58 -0.03 -0.23 -0.04 0.88 0.01 1ugvA15 PRO 59 HA -0.84 0.21 0.67 -0.51 4.44 3.96 1ugvA15 PRO 59 HB2 -0.24 -0.03 -0.04 -0.04 2.28 1.92 1ugvA15 PRO 59 HB3 -0.64 0.10 0.07 -0.04 2.02 1.50 1ugvA15 PRO 59 HG2 0.07 0.05 0.05 -0.04 2.03 2.17 1ugvA15 PRO 59 HG3 -0.06 0.08 0.03 -0.04 2.03 2.05 1ugvA15 PRO 59 HD2 0.38 0.13 0.11 -0.04 3.68 4.25 1ugvA15 PRO 59 HD3 0.37 0.18 0.16 -0.04 3.65 4.32 1ugvA15 GLU 60 H -0.35 0.45 0.14 -0.55 8.60 8.30 1ugvA15 GLU 60 HA -0.07 0.05 0.28 -0.75 4.29 3.80 1ugvA15 GLU 60 HB2 -0.02 -0.01 -0.10 -0.04 2.09 1.91 1ugvA15 GLU 60 HB3 -0.15 0.05 -0.05 -0.04 1.99 1.81 1ugvA15 GLU 60 HG2 -0.01 0.04 -0.23 -0.04 2.34 2.09 1ugvA15 GLU 60 HG3 0.06 -0.00 0.05 -0.04 2.34 2.41 1ugvA15 ASN 61 H -0.18 0.09 -0.40 -0.55 8.53 7.49 1ugvA15 ASN 61 HA 0.04 0.20 0.60 -0.75 4.76 4.84 1ugvA15 ASN 61 HB2 0.02 0.04 0.16 -0.04 2.88 3.05 1ugvA15 ASN 61 HB3 -0.09 -0.01 0.06 -0.04 2.79 2.71 1ugvA15 ASN 61 HD21 -0.38 -0.01 0.04 -0.04 7.03 6.64 1ugvA15 ASN 61 HD22 -0.44 0.02 -0.02 -0.04 7.74 7.27 1ugvA15 TYR 62 H 0.14 0.32 -0.65 -0.55 8.29 7.55 1ugvA15 TYR 62 HA 0.30 0.14 0.80 -0.75 4.56 5.04 1ugvA15 TYR 62 HB2 0.07 -0.05 -0.05 -0.04 3.06 2.99 1ugvA15 TYR 62 HB3 0.27 -0.01 0.08 -0.04 2.98 3.27 1ugvA15 TYR 62 HD2 0.16 0.12 -0.15 -0.04 7.15 7.24 1ugvA15 TYR 62 HE2 -0.04 0.09 -0.46 -0.04 6.85 6.40 1ugvA15 VAL 63 H 0.08 0.28 -0.02 -0.55 8.24 8.03 1ugvA15 VAL 63 HA 0.03 0.25 0.87 -0.75 4.13 4.53 1ugvA15 VAL 63 HB -0.18 -0.14 -0.15 -0.04 2.12 1.60 1ugvA15 VAL 63 HG13 -0.16 0.05 -0.38 -0.04 0.97 0.45 1ugvA15 VAL 63 HG23 -0.17 0.04 -0.13 -0.04 0.95 0.66 1ugvA15 GLU 64 H -0.07 0.09 0.03 -0.55 8.60 8.10 1ugvA15 GLU 64 HA 0.05 0.11 0.68 -0.75 4.29 4.38 1ugvA15 GLU 64 HB2 0.00 0.08 -0.04 -0.04 2.09 2.10 1ugvA15 GLU 64 HB3 -0.03 0.04 -0.03 -0.04 1.99 1.94 1ugvA15 GLU 64 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 1ugvA15 GLU 64 HG3 0.06 0.13 -0.17 -0.04 2.34 2.32 1ugvA15 PHE 65 H 0.15 0.13 0.06 -0.55 8.34 8.12 1ugvA15 PHE 65 HA 0.03 0.10 0.57 -0.75 4.62 4.57 1ugvA15 PHE 65 HB2 0.02 -0.03 0.09 -0.04 3.15 3.18 1ugvA15 PHE 65 HB3 0.02 0.06 -0.06 -0.04 3.06 3.05 1ugvA15 PHE 65 HD2 0.02 0.05 -0.00 -0.04 7.28 7.31 1ugvA15 PHE 65 HE2 0.02 0.05 -0.16 -0.04 7.38 7.25 1ugvA15 PHE 65 HZ 0.01 -0.03 -0.21 -0.04 7.32 7.05 1ugvA15 LEU 66 H 0.13 0.42 0.19 -0.55 8.37 8.56 1ugvA15 LEU 66 HA 0.06 0.14 0.84 -0.75 4.35 4.64 1ugvA15 LEU 66 HB2 0.05 -0.02 0.14 -0.04 1.64 1.77 1ugvA15 LEU 66 HB3 0.03 0.03 0.02 -0.04 1.64 1.68 1ugvA15 LEU 66 HG 0.02 -0.01 -0.12 -0.04 1.64 1.49 1ugvA15 LEU 66 HD13 0.00 -0.03 -0.27 -0.04 0.93 0.59 1ugvA15 LEU 66 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.78 1ugvA15 SER 67 H 0.06 0.13 0.05 -0.55 8.46 8.15 1ugvA15 SER 67 HA 0.05 0.21 0.93 -0.75 4.49 4.93 1ugvA15 SER 67 HB2 0.04 -0.08 0.03 -0.04 3.95 3.90 1ugvA15 SER 67 HB3 0.02 0.09 -0.09 -0.04 3.93 3.91 1ugvA15 GLY 68 H 0.03 0.00 0.11 -0.55 8.43 8.03 1ugvA15 GLY 68 HA2 0.02 -0.02 0.31 -0.51 4.01 3.81 1ugvA15 GLY 68 HA3 0.01 0.17 0.49 -0.51 4.01 4.17 1ugvA15 PRO 69 HA 0.00 0.01 0.52 -0.51 4.44 4.47 1ugvA15 PRO 69 HB2 0.00 0.03 -0.00 -0.04 2.28 2.28 1ugvA15 PRO 69 HB3 0.00 -0.01 0.09 -0.04 2.02 2.07 1ugvA15 PRO 69 HG2 0.00 0.05 0.09 -0.04 2.03 2.14 1ugvA15 PRO 69 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 1ugvA15 PRO 69 HD2 0.01 0.17 0.23 -0.04 3.68 4.05 1ugvA15 PRO 69 HD3 0.01 0.04 0.20 -0.04 3.65 3.86 1ugvA15 SER 70 H 0.00 0.04 0.12 -0.55 8.46 8.07 1ugvA15 SER 70 HA -0.00 -0.05 0.42 -0.75 4.49 4.11 1ugvA15 SER 70 HB2 0.00 0.19 -0.06 -0.04 3.95 4.04 1ugvA15 SER 70 HB3 0.00 -0.02 0.04 -0.04 3.93 3.92 1ugvA15 SER 71 H -0.00 0.23 0.15 -0.55 8.46 8.30 1ugvA15 SER 71 HA 0.00 0.06 0.39 -0.75 4.49 4.19 1ugvA15 SER 71 HB2 0.01 -0.01 -0.39 -0.04 3.95 3.52 1ugvA15 SER 71 HB3 0.01 -0.08 -0.02 -0.04 3.93 3.80 1ugvA15 GLY 72 H 0.00 0.18 0.05 -0.55 8.43 8.12 1ugvA15 GLY 72 HA2 -0.00 0.07 0.15 -0.51 4.01 3.72 1ugvA15 GLY 72 HA3 -0.00 0.20 0.60 -0.51 4.01 4.29