============================================================================= 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 0.226 -11.217 12.546 -99.200 -91.000 TYR 17 0.840 -0.466 0.260 -10.939 -99.200 -91.000 HIS 23 0.900 -6.841 11.937 6.098 -99.200 -91.000 PHE 29 1.000 2.019 2.187 -0.898 -99.200 -91.000 PHE 35 1.000 2.077 -1.560 1.169 -99.200 -91.000 HIS 39 0.900 -6.855 -5.014 8.780 -99.200 -91.000 TRP 46 1.040 -9.553 3.502 0.572 -99.200 -91.000 TRP6 46 1.020 -7.537 4.466 -0.150 -99.200 -91.000 TYR 62 0.840 -1.576 3.205 -6.644 -99.200 -91.000 PHE 65 1.000 -4.564 -8.722 0.249 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugvA5 GLY 1 HA2 -0.00 -0.07 0.24 -0.51 4.01 3.67 1ugvA5 GLY 1 HA3 -0.00 -0.05 0.17 -0.51 4.01 3.62 1ugvA5 SER 2 H -0.00 0.25 0.17 -0.55 8.46 8.33 1ugvA5 SER 2 HA -0.00 0.12 0.72 -0.75 4.49 4.57 1ugvA5 SER 2 HB2 -0.00 0.05 -0.24 -0.04 3.95 3.72 1ugvA5 SER 2 HB3 -0.01 0.03 -0.08 -0.04 3.93 3.83 1ugvA5 SER 3 H -0.01 0.02 0.15 -0.55 8.46 8.08 1ugvA5 SER 3 HA -0.01 0.21 0.83 -0.75 4.49 4.77 1ugvA5 SER 3 HB2 -0.00 0.01 -0.18 -0.04 3.95 3.73 1ugvA5 SER 3 HB3 -0.00 -0.07 0.07 -0.04 3.93 3.89 1ugvA5 GLY 4 H -0.01 0.01 0.17 -0.55 8.43 8.06 1ugvA5 GLY 4 HA2 -0.01 0.02 0.38 -0.51 4.01 3.89 1ugvA5 GLY 4 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 1ugvA5 SER 5 H -0.01 0.14 0.10 -0.55 8.46 8.14 1ugvA5 SER 5 HA -0.02 0.06 0.61 -0.75 4.49 4.39 1ugvA5 SER 5 HB2 -0.01 0.20 -0.15 -0.04 3.95 3.95 1ugvA5 SER 5 HB3 -0.02 -0.03 0.10 -0.04 3.93 3.94 1ugvA5 SER 6 H -0.02 0.20 0.14 -0.55 8.46 8.23 1ugvA5 SER 6 HA -0.02 0.22 1.08 -0.75 4.49 5.01 1ugvA5 SER 6 HB2 -0.04 0.07 0.08 -0.04 3.95 4.02 1ugvA5 SER 6 HB3 -0.02 -0.03 0.02 -0.04 3.93 3.86 1ugvA5 GLY 7 H -0.03 0.27 0.23 -0.55 8.43 8.35 1ugvA5 GLY 7 HA2 -0.06 0.13 0.75 -0.51 4.01 4.32 1ugvA5 GLY 7 HA3 -0.03 0.00 0.28 -0.51 4.01 3.75 1ugvA5 THR 8 H -0.05 0.06 0.11 -0.55 8.28 7.85 1ugvA5 THR 8 HA -0.04 0.02 0.38 -0.75 4.39 4.00 1ugvA5 THR 8 HB -0.01 -0.10 -0.42 -0.04 4.32 3.74 1ugvA5 THR 8 HG23 0.01 0.05 -0.20 -0.04 1.22 1.05 1ugvA5 PRO 9 HA -0.31 0.04 0.54 -0.51 4.44 4.19 1ugvA5 PRO 9 HB2 0.14 0.03 0.22 -0.04 2.28 2.62 1ugvA5 PRO 9 HB3 0.01 -0.01 0.12 -0.04 2.02 2.09 1ugvA5 PRO 9 HG2 0.05 0.06 0.15 -0.04 2.03 2.24 1ugvA5 PRO 9 HG3 0.02 -0.00 0.11 -0.04 2.03 2.11 1ugvA5 PRO 9 HD2 0.01 0.15 0.16 -0.04 3.68 3.96 1ugvA5 PRO 9 HD3 -0.02 0.03 0.20 -0.04 3.65 3.82 1ugvA5 PHE 10 H -0.40 0.39 0.19 -0.55 8.34 7.97 1ugvA5 PHE 10 HA 0.04 0.01 0.41 -0.75 4.62 4.33 1ugvA5 PHE 10 HB2 0.04 0.21 0.05 -0.04 3.15 3.40 1ugvA5 PHE 10 HB3 0.05 -0.07 0.21 -0.04 3.06 3.21 1ugvA5 PHE 10 HD2 0.03 0.06 -0.14 -0.04 7.28 7.19 1ugvA5 PHE 10 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.31 1ugvA5 PHE 10 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1ugvA5 ARG 11 H 0.24 0.11 0.27 -0.55 8.46 8.53 1ugvA5 ARG 11 HA 0.14 0.28 0.98 -0.75 4.34 4.98 1ugvA5 ARG 11 HB2 0.19 0.01 0.17 -0.04 1.90 2.23 1ugvA5 ARG 11 HB3 0.29 0.05 0.11 -0.04 1.80 2.21 1ugvA5 ARG 11 HG2 0.11 0.05 0.12 -0.04 1.67 1.91 1ugvA5 ARG 11 HG3 0.08 -0.02 0.02 -0.04 1.67 1.71 1ugvA5 ARG 11 HD2 0.35 -0.05 0.10 -0.04 3.22 3.58 1ugvA5 ARG 11 HD3 0.16 0.26 0.16 -0.04 3.22 3.76 1ugvA5 LYS 12 H 0.15 0.26 0.28 -0.55 8.42 8.56 1ugvA5 LYS 12 HA 0.07 0.29 0.94 -0.75 4.32 4.87 1ugvA5 LYS 12 HB2 0.05 -0.04 0.03 -0.04 1.87 1.87 1ugvA5 LYS 12 HB3 0.03 0.04 0.10 -0.04 1.79 1.92 1ugvA5 LYS 12 HG2 0.05 -0.02 0.01 -0.04 1.46 1.46 1ugvA5 LYS 12 HG3 0.09 -0.07 -0.74 -0.04 1.46 0.70 1ugvA5 LYS 12 HD2 0.06 0.02 -0.06 -0.04 1.69 1.66 1ugvA5 LYS 12 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.59 1ugvA5 LYS 12 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 1ugvA5 LYS 12 HE3 0.07 0.07 -0.04 -0.04 2.99 3.04 1ugvA5 ALA 13 H 0.03 0.46 0.26 -0.55 8.40 8.61 1ugvA5 ALA 13 HA -0.11 0.08 0.50 -0.75 4.34 4.05 1ugvA5 ALA 13 HB3 -0.43 0.01 -0.19 -0.04 1.41 0.77 1ugvA5 LYS 14 H -0.05 0.33 -0.04 -0.55 8.42 8.10 1ugvA5 LYS 14 HA -0.12 0.37 0.92 -0.75 4.32 4.74 1ugvA5 LYS 14 HB2 -0.07 -0.01 -0.12 -0.04 1.87 1.63 1ugvA5 LYS 14 HB3 -0.05 0.08 0.02 -0.04 1.79 1.80 1ugvA5 LYS 14 HG2 -0.08 0.12 -0.45 -0.04 1.46 1.00 1ugvA5 LYS 14 HG3 -0.10 0.06 -0.31 -0.04 1.46 1.06 1ugvA5 LYS 14 HD2 -0.07 -0.01 -0.04 -0.04 1.69 1.53 1ugvA5 LYS 14 HD3 -0.06 -0.02 -0.07 -0.04 1.68 1.50 1ugvA5 LYS 14 HE2 -0.06 -0.02 -0.07 -0.04 2.99 2.80 1ugvA5 LYS 14 HE3 -0.06 -0.00 -0.13 -0.04 2.99 2.76 1ugvA5 ALA 15 H -0.17 0.67 0.14 -0.55 8.40 8.49 1ugvA5 ALA 15 HA 0.12 0.25 0.71 -0.75 4.34 4.66 1ugvA5 ALA 15 HB3 0.08 -0.00 -0.04 -0.04 1.41 1.40 1ugvA5 LEU 16 H -0.02 0.61 -0.06 -0.55 8.37 8.36 1ugvA5 LEU 16 HA -0.30 0.09 0.47 -0.75 4.35 3.86 1ugvA5 LEU 16 HB2 -0.15 -0.03 -0.07 -0.04 1.64 1.35 1ugvA5 LEU 16 HB3 -0.78 -0.01 -0.07 -0.04 1.64 0.74 1ugvA5 LEU 16 HG -0.06 -0.04 -0.51 -0.04 1.64 0.98 1ugvA5 LEU 16 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.79 1ugvA5 LEU 16 HD23 -0.13 -0.01 -0.14 -0.04 0.89 0.56 1ugvA5 TYR 17 H -0.26 0.25 0.09 -0.55 8.29 7.82 1ugvA5 TYR 17 HA -0.14 0.15 0.88 -0.75 4.56 4.69 1ugvA5 TYR 17 HB2 -1.74 0.02 -0.01 -0.04 3.06 1.28 1ugvA5 TYR 17 HB3 -0.30 0.04 0.05 -0.04 2.98 2.73 1ugvA5 TYR 17 HD2 -0.40 -0.02 0.02 -0.04 7.15 6.71 1ugvA5 TYR 17 HE2 -0.08 0.02 -0.04 -0.04 6.85 6.71 1ugvA5 ALA 18 H 0.10 0.14 0.17 -0.55 8.40 8.27 1ugvA5 ALA 18 HA 0.21 0.03 0.45 -0.75 4.34 4.28 1ugvA5 ALA 18 HB3 0.09 -0.01 0.21 -0.04 1.41 1.65 1ugvA5 CYS 19 H -0.11 0.31 0.27 -0.55 8.50 8.42 1ugvA5 CYS 19 HA 0.06 0.18 0.94 -0.75 4.58 5.01 1ugvA5 CYS 19 HB2 0.18 0.07 -0.08 -0.04 2.97 3.11 1ugvA5 CYS 19 HB3 -0.41 -0.00 -0.02 -0.04 2.97 2.50 1ugvA5 LYS 20 H -0.07 0.22 0.14 -0.55 8.42 8.16 1ugvA5 LYS 20 HA -0.10 0.06 1.06 -0.75 4.32 4.59 1ugvA5 LYS 20 HB2 -0.03 -0.01 -0.05 -0.04 1.87 1.74 1ugvA5 LYS 20 HB3 -0.02 -0.01 0.15 -0.04 1.79 1.86 1ugvA5 LYS 20 HG2 -0.03 0.13 -0.14 -0.04 1.46 1.38 1ugvA5 LYS 20 HG3 -0.02 -0.05 -0.00 -0.04 1.46 1.35 1ugvA5 LYS 20 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1ugvA5 LYS 20 HD3 -0.01 0.06 -0.04 -0.04 1.68 1.65 1ugvA5 LYS 20 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1ugvA5 LYS 20 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1ugvA5 ALA 21 H -0.07 0.06 -0.07 -0.55 8.40 7.78 1ugvA5 ALA 21 HA -0.03 0.00 0.20 -0.75 4.34 3.75 1ugvA5 ALA 21 HB3 -0.00 -0.02 -0.36 -0.04 1.41 0.99 1ugvA5 GLU 22 H 0.01 -0.16 0.04 -0.55 8.60 7.94 1ugvA5 GLU 22 HA -0.01 0.15 0.41 -0.75 4.29 4.08 1ugvA5 GLU 22 HB2 -0.01 -0.05 -0.20 -0.04 2.09 1.79 1ugvA5 GLU 22 HB3 -0.01 -0.01 -0.07 -0.04 1.99 1.86 1ugvA5 GLU 22 HG2 -0.01 0.09 0.24 -0.04 2.34 2.62 1ugvA5 GLU 22 HG3 -0.01 0.05 -0.00 -0.04 2.34 2.34 1ugvA5 HIS 23 H 0.06 -0.02 0.13 -0.55 8.41 8.03 1ugvA5 HIS 23 HA -0.06 0.18 0.48 -0.75 4.63 4.47 1ugvA5 HIS 23 HB2 -0.11 0.09 0.16 -0.04 3.26 3.36 1ugvA5 HIS 23 HB3 -0.12 -0.26 0.27 -0.04 3.20 3.05 1ugvA5 HIS 23 HD2 -0.11 0.04 0.03 -0.04 6.97 6.89 1ugvA5 HIS 23 HE1 -0.06 0.05 -0.02 -0.04 7.75 7.67 1ugvA5 ASP 24 H 0.19 -0.18 0.10 -0.55 8.40 7.95 1ugvA5 ASP 24 HA 0.06 0.16 0.33 -0.75 4.63 4.42 1ugvA5 ASP 24 HB2 0.05 0.24 -0.17 -0.04 2.71 2.80 1ugvA5 ASP 24 HB3 0.25 -0.12 -0.01 -0.04 2.70 2.78 1ugvA5 SER 25 H 0.02 0.05 0.19 -0.55 8.46 8.17 1ugvA5 SER 25 HA -0.03 0.23 0.59 -0.75 4.49 4.53 1ugvA5 SER 25 HB2 -0.13 0.06 0.13 -0.04 3.95 3.97 1ugvA5 SER 25 HB3 -0.32 -0.08 0.15 -0.04 3.93 3.65 1ugvA5 GLU 26 H -0.13 -0.24 0.02 -0.55 8.60 7.71 1ugvA5 GLU 26 HA -0.07 0.14 0.48 -0.75 4.29 4.09 1ugvA5 GLU 26 HB2 -0.04 -0.23 0.04 -0.04 2.09 1.82 1ugvA5 GLU 26 HB3 -0.02 0.17 0.13 -0.04 1.99 2.23 1ugvA5 GLU 26 HG2 -0.40 0.08 0.04 -0.04 2.34 2.03 1ugvA5 GLU 26 HG3 -0.28 -0.17 0.14 -0.04 2.34 1.99 1ugvA5 LEU 27 H 0.11 0.33 0.25 -0.55 8.37 8.52 1ugvA5 LEU 27 HA 0.10 0.23 0.88 -0.75 4.35 4.81 1ugvA5 LEU 27 HB2 0.36 -0.00 -0.11 -0.04 1.64 1.85 1ugvA5 LEU 27 HB3 0.30 -0.01 -0.02 -0.04 1.64 1.87 1ugvA5 LEU 27 HG 0.07 -0.07 -0.36 -0.04 1.64 1.24 1ugvA5 LEU 27 HD13 0.09 -0.02 -0.23 -0.04 0.93 0.73 1ugvA5 LEU 27 HD23 0.08 0.04 -0.29 -0.04 0.89 0.68 1ugvA5 SER 28 H 0.14 0.24 0.15 -0.55 8.46 8.45 1ugvA5 SER 28 HA -0.27 0.26 1.06 -0.75 4.49 4.78 1ugvA5 SER 28 HB2 0.02 0.04 0.08 -0.04 3.95 4.05 1ugvA5 SER 28 HB3 -0.05 0.12 0.21 -0.04 3.93 4.16 1ugvA5 PHE 29 H -0.48 0.63 0.37 -0.55 8.34 8.31 1ugvA5 PHE 29 HA 0.04 0.11 0.52 -0.75 4.62 4.54 1ugvA5 PHE 29 HB2 -0.02 -0.05 0.12 -0.04 3.15 3.16 1ugvA5 PHE 29 HB3 0.07 0.11 -0.07 -0.04 3.06 3.13 1ugvA5 PHE 29 HD2 0.29 -0.01 -0.49 -0.04 7.28 7.04 1ugvA5 PHE 29 HE2 0.28 0.07 -0.11 -0.04 7.38 7.58 1ugvA5 PHE 29 HZ 0.19 -0.02 -0.06 -0.04 7.32 7.38 1ugvA5 THR 30 H 0.22 0.23 0.17 -0.55 8.28 8.35 1ugvA5 THR 30 HA 0.15 0.06 0.95 -0.75 4.39 4.79 1ugvA5 THR 30 HB 0.05 0.04 0.07 -0.04 4.32 4.44 1ugvA5 THR 30 HG23 0.05 0.05 -0.21 -0.04 1.22 1.07 1ugvA5 ALA 31 H 0.08 0.04 0.03 -0.55 8.40 8.00 1ugvA5 ALA 31 HA 0.02 0.07 -0.10 -0.75 4.34 3.58 1ugvA5 ALA 31 HB3 -0.06 0.09 -0.04 -0.04 1.41 1.35 1ugvA5 GLY 32 H -0.07 0.75 0.21 -0.55 8.43 8.78 1ugvA5 GLY 32 HA2 -0.08 0.01 0.32 -0.51 4.01 3.74 1ugvA5 GLY 32 HA3 -0.06 0.13 0.69 -0.51 4.01 4.25 1ugvA5 THR 33 H -0.09 0.48 -0.09 -0.55 8.28 8.03 1ugvA5 THR 33 HA -0.21 0.04 0.52 -0.75 4.39 3.99 1ugvA5 THR 33 HB -0.30 -0.07 0.14 -0.04 4.32 4.05 1ugvA5 THR 33 HG23 -0.49 -0.00 -0.09 -0.04 1.22 0.60 1ugvA5 VAL 34 H -0.25 0.16 0.27 -0.55 8.24 7.87 1ugvA5 VAL 34 HA -0.25 0.26 0.97 -0.75 4.13 4.35 1ugvA5 VAL 34 HB -0.12 -0.02 0.18 -0.04 2.12 2.12 1ugvA5 VAL 34 HG13 -0.05 0.00 -0.17 -0.04 0.97 0.71 1ugvA5 VAL 34 HG23 -0.09 -0.01 -0.10 -0.04 0.95 0.71 1ugvA5 PHE 35 H -0.03 0.89 0.40 -0.55 8.34 9.05 1ugvA5 PHE 35 HA -0.09 0.19 0.86 -0.75 4.62 4.82 1ugvA5 PHE 35 HB2 -0.17 -0.15 0.02 -0.04 3.15 2.81 1ugvA5 PHE 35 HB3 -0.12 0.07 -0.21 -0.04 3.06 2.76 1ugvA5 PHE 35 HD2 -0.21 0.04 -0.29 -0.04 7.28 6.78 1ugvA5 PHE 35 HE2 -0.48 -0.03 -0.23 -0.04 7.38 6.59 1ugvA5 PHE 35 HZ -4.09 -0.03 -0.18 -0.04 7.32 2.98 1ugvA5 ASP 36 H 0.05 0.51 0.37 -0.55 8.40 8.77 1ugvA5 ASP 36 HA 0.03 0.05 0.64 -0.75 4.63 4.60 1ugvA5 ASP 36 HB2 0.00 0.04 0.11 -0.04 2.71 2.82 1ugvA5 ASP 36 HB3 -0.02 -0.03 -0.06 -0.04 2.70 2.55 1ugvA5 ASN 37 H 0.06 0.21 0.20 -0.55 8.53 8.45 1ugvA5 ASN 37 HA 0.13 0.06 0.52 -0.75 4.76 4.71 1ugvA5 ASN 37 HB2 -0.22 -0.06 -0.17 -0.04 2.88 2.38 1ugvA5 ASN 37 HB3 -0.07 0.01 0.27 -0.04 2.79 2.95 1ugvA5 ASN 37 HD21 -0.76 -0.02 -0.04 -0.04 7.03 6.17 1ugvA5 ASN 37 HD22 -1.34 -0.01 -0.02 -0.04 7.74 6.32 1ugvA5 VAL 38 H 0.15 0.37 0.04 -0.55 8.24 8.25 1ugvA5 VAL 38 HA 0.04 0.17 0.77 -0.75 4.13 4.36 1ugvA5 VAL 38 HB 0.06 0.01 -0.33 -0.04 2.12 1.81 1ugvA5 VAL 38 HG13 -0.22 -0.03 -0.28 -0.04 0.97 0.40 1ugvA5 VAL 38 HG23 -0.02 0.04 -0.38 -0.04 0.95 0.55 1ugvA5 HIS 39 H -0.02 0.20 0.01 -0.55 8.41 8.06 1ugvA5 HIS 39 HA 0.19 0.11 0.48 -0.75 4.63 4.66 1ugvA5 HIS 39 HB2 0.09 0.01 0.14 -0.04 3.26 3.47 1ugvA5 HIS 39 HB3 0.11 0.04 -0.37 -0.04 3.20 2.94 1ugvA5 HIS 39 HD2 0.05 0.09 -0.03 -0.04 6.97 7.03 1ugvA5 HIS 39 HE1 0.04 -0.03 -0.15 -0.04 7.75 7.57 1ugvA5 PRO 40 HA 0.05 -0.04 0.65 -0.51 4.44 4.59 1ugvA5 PRO 40 HB2 0.10 0.16 0.12 -0.04 2.28 2.61 1ugvA5 PRO 40 HB3 0.09 -0.04 0.10 -0.04 2.02 2.14 1ugvA5 PRO 40 HG2 0.14 0.06 0.16 -0.04 2.03 2.34 1ugvA5 PRO 40 HG3 0.08 0.02 0.11 -0.04 2.03 2.20 1ugvA5 PRO 40 HD2 0.35 0.13 0.21 -0.04 3.68 4.33 1ugvA5 PRO 40 HD3 0.20 0.12 0.21 -0.04 3.65 4.14 1ugvA5 SER 41 H -0.05 0.24 0.55 -0.55 8.46 8.66 1ugvA5 SER 41 HA -0.05 0.07 0.32 -0.75 4.49 4.07 1ugvA5 SER 41 HB2 -0.03 -0.05 -0.38 -0.04 3.95 3.44 1ugvA5 SER 41 HB3 0.08 -0.01 0.01 -0.04 3.93 3.97 1ugvA5 GLN 42 H 0.04 0.02 0.14 -0.55 8.47 8.12 1ugvA5 GLN 42 HA 0.06 0.23 0.70 -0.75 4.36 4.60 1ugvA5 GLN 42 HB2 0.03 0.01 0.06 -0.04 2.15 2.20 1ugvA5 GLN 42 HB3 0.04 0.03 0.06 -0.04 2.02 2.11 1ugvA5 GLN 42 HG2 0.00 0.01 0.03 -0.04 2.40 2.41 1ugvA5 GLN 42 HG3 -0.01 -0.16 0.10 -0.04 2.39 2.28 1ugvA5 GLN 42 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.85 1ugvA5 GLN 42 HE22 -0.04 0.00 -0.04 -0.04 7.69 7.57 1ugvA5 GLU 43 H 0.05 -0.08 -0.02 -0.55 8.60 7.99 1ugvA5 GLU 43 HA 0.05 0.14 0.43 -0.75 4.29 4.16 1ugvA5 GLU 43 HB2 0.00 -0.09 0.00 -0.04 2.09 1.97 1ugvA5 GLU 43 HB3 0.17 0.11 -0.15 -0.04 1.99 2.07 1ugvA5 GLU 43 HG2 -0.38 -0.04 -0.02 -0.04 2.34 1.86 1ugvA5 GLU 43 HG3 -0.11 0.07 0.02 -0.04 2.34 2.28 1ugvA5 PRO 44 HA 0.10 0.09 0.53 -0.51 4.44 4.65 1ugvA5 PRO 44 HB2 0.09 0.02 0.05 -0.04 2.28 2.40 1ugvA5 PRO 44 HB3 0.07 0.05 0.08 -0.04 2.02 2.19 1ugvA5 PRO 44 HG2 0.15 0.02 0.11 -0.04 2.03 2.26 1ugvA5 PRO 44 HG3 0.08 0.05 0.09 -0.04 2.03 2.21 1ugvA5 PRO 44 HD2 0.18 0.05 0.13 -0.04 3.68 4.01 1ugvA5 PRO 44 HD3 0.08 0.15 0.20 -0.04 3.65 4.04 1ugvA5 GLY 45 H 0.06 0.22 0.18 -0.55 8.43 8.35 1ugvA5 GLY 45 HA2 -0.06 0.02 0.30 -0.51 4.01 3.77 1ugvA5 GLY 45 HA3 -0.15 0.08 0.48 -0.51 4.01 3.92 1ugvA5 TRP 46 H 0.14 0.36 -0.09 -0.55 7.97 7.84 1ugvA5 TRP 46 HA -0.04 0.11 0.90 -0.75 4.62 4.84 1ugvA5 TRP 46 HB2 -0.04 -0.07 -0.21 -0.04 3.23 2.87 1ugvA5 TRP 46 HB3 -0.06 -0.02 -0.08 -0.04 3.23 3.02 1ugvA5 TRP 46 HD1 -0.02 0.04 -0.56 -0.04 7.22 6.64 1ugvA5 TRP 46 HE1 -0.03 0.02 -0.06 -0.04 10.20 10.08 1ugvA5 TRP 46 HE3 -0.06 0.04 -0.63 -0.04 7.59 6.90 1ugvA5 TRP 46 HZ2 -0.06 0.02 -0.03 -0.04 7.44 7.33 1ugvA5 TRP 46 HZ3 -0.06 0.03 -0.19 -0.04 7.13 6.86 1ugvA5 TRP 46 HH2 -0.10 0.01 -0.04 -0.04 7.19 7.02 1ugvA5 LEU 47 H 0.05 0.72 0.29 -0.55 8.37 8.89 1ugvA5 LEU 47 HA -0.03 0.02 0.97 -0.75 4.35 4.55 1ugvA5 LEU 47 HB2 -0.16 -0.03 -0.09 -0.04 1.64 1.31 1ugvA5 LEU 47 HB3 -0.12 0.05 -0.03 -0.04 1.64 1.50 1ugvA5 LEU 47 HG -0.02 -0.11 -0.14 -0.04 1.64 1.32 1ugvA5 LEU 47 HD13 -0.23 0.02 -0.15 -0.04 0.93 0.52 1ugvA5 LEU 47 HD23 0.19 0.01 -0.22 -0.04 0.89 0.83 1ugvA5 GLU 48 H -0.35 1.09 0.36 -0.55 8.60 9.15 1ugvA5 GLU 48 HA -0.12 0.34 1.18 -0.75 4.29 4.93 1ugvA5 GLU 48 HB2 -0.19 -0.17 -0.05 -0.04 2.09 1.64 1ugvA5 GLU 48 HB3 -0.75 0.02 0.06 -0.04 1.99 1.29 1ugvA5 GLU 48 HG2 0.05 -0.00 -0.12 -0.04 2.34 2.23 1ugvA5 GLU 48 HG3 -0.04 0.34 0.05 -0.04 2.34 2.66 1ugvA5 GLY 49 H -0.11 0.21 0.11 -0.55 8.43 8.09 1ugvA5 GLY 49 HA2 0.03 0.40 0.97 -0.51 4.01 4.90 1ugvA5 GLY 49 HA3 -0.04 -0.06 0.27 -0.51 4.01 3.68 1ugvA5 THR 50 H 0.04 0.90 0.28 -0.55 8.28 8.96 1ugvA5 THR 50 HA 0.06 0.33 1.08 -0.75 4.39 5.11 1ugvA5 THR 50 HB -0.00 0.11 0.06 -0.04 4.32 4.45 1ugvA5 THR 50 HG23 0.01 -0.08 -0.26 -0.04 1.22 0.86 1ugvA5 LEU 51 H 0.11 0.47 0.28 -0.55 8.37 8.69 1ugvA5 LEU 51 HA 0.10 0.16 0.80 -0.75 4.35 4.66 1ugvA5 LEU 51 HB2 0.31 0.01 -0.02 -0.04 1.64 1.90 1ugvA5 LEU 51 HB3 0.16 -0.02 0.18 -0.04 1.64 1.92 1ugvA5 LEU 51 HG 0.05 -0.01 -0.12 -0.04 1.64 1.51 1ugvA5 LEU 51 HD13 -0.12 -0.00 -0.06 -0.04 0.93 0.71 1ugvA5 LEU 51 HD23 0.19 -0.02 0.05 -0.04 0.89 1.06 1ugvA5 ASN 52 H 0.05 0.02 0.12 -0.55 8.53 8.17 1ugvA5 ASN 52 HA 0.00 0.26 0.81 -0.75 4.76 5.08 1ugvA5 ASN 52 HB2 0.01 -0.02 -0.06 -0.04 2.88 2.77 1ugvA5 ASN 52 HB3 0.02 0.00 0.26 -0.04 2.79 3.02 1ugvA5 ASN 52 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 1ugvA5 ASN 52 HD22 -0.02 -0.01 0.05 -0.04 7.74 7.72 1ugvA5 GLY 53 H 0.01 0.19 -0.08 -0.55 8.43 8.00 1ugvA5 GLY 53 HA2 -0.00 0.05 0.29 -0.51 4.01 3.84 1ugvA5 GLY 53 HA3 0.01 0.20 0.71 -0.51 4.01 4.42 1ugvA5 LYS 54 H 0.04 -0.18 -0.14 -0.55 8.42 7.59 1ugvA5 LYS 54 HA 0.02 0.25 0.99 -0.75 4.32 4.83 1ugvA5 LYS 54 HB2 0.04 0.02 -0.07 -0.04 1.87 1.82 1ugvA5 LYS 54 HB3 0.06 -0.06 0.01 -0.04 1.79 1.77 1ugvA5 LYS 54 HG2 0.02 0.03 0.12 -0.04 1.46 1.59 1ugvA5 LYS 54 HG3 0.03 -0.00 0.01 -0.04 1.46 1.46 1ugvA5 LYS 54 HD2 0.05 -0.09 -0.24 -0.04 1.69 1.37 1ugvA5 LYS 54 HD3 0.03 0.19 0.07 -0.04 1.68 1.92 1ugvA5 LYS 54 HE2 0.03 0.16 0.02 -0.04 2.99 3.16 1ugvA5 LYS 54 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 1ugvA5 THR 55 H 0.02 0.22 0.19 -0.55 8.28 8.17 1ugvA5 THR 55 HA 0.04 0.34 1.05 -0.75 4.39 5.06 1ugvA5 THR 55 HB 0.02 -0.03 0.05 -0.04 4.32 4.31 1ugvA5 THR 55 HG23 0.03 0.02 -0.11 -0.04 1.22 1.12 1ugvA5 GLY 56 H 0.01 0.44 0.25 -0.55 8.43 8.59 1ugvA5 GLY 56 HA2 -0.01 0.01 0.48 -0.51 4.01 3.97 1ugvA5 GLY 56 HA3 0.01 0.29 0.39 -0.51 4.01 4.19 1ugvA5 LEU 57 H -0.06 0.28 -0.12 -0.55 8.37 7.92 1ugvA5 LEU 57 HA -0.00 0.28 0.86 -0.75 4.35 4.73 1ugvA5 LEU 57 HB2 -0.27 -0.13 -0.02 -0.04 1.64 1.18 1ugvA5 LEU 57 HB3 -0.18 0.03 -0.04 -0.04 1.64 1.41 1ugvA5 LEU 57 HG -0.16 -0.02 -0.12 -0.04 1.64 1.30 1ugvA5 LEU 57 HD13 -0.39 -0.01 -0.03 -0.04 0.93 0.45 1ugvA5 LEU 57 HD23 -0.06 0.03 -0.12 -0.04 0.89 0.70 1ugvA5 ILE 58 H 0.16 0.87 0.36 -0.55 8.25 9.09 1ugvA5 ILE 58 HA 0.28 0.19 0.89 -0.75 4.18 4.78 1ugvA5 ILE 58 HB -0.24 -0.06 -0.12 -0.04 1.89 1.42 1ugvA5 ILE 58 HG12 -0.23 0.01 -0.25 -0.04 1.49 0.98 1ugvA5 ILE 58 HG13 -0.03 -0.03 -0.99 -0.04 1.21 0.12 1ugvA5 ILE 58 HG23 -0.40 0.02 -0.23 -0.04 0.93 0.28 1ugvA5 ILE 58 HD13 -0.48 0.02 -0.26 -0.04 0.88 0.12 1ugvA5 PRO 59 HA -1.07 0.18 0.66 -0.51 4.44 3.71 1ugvA5 PRO 59 HB2 -0.31 -0.03 -0.06 -0.04 2.28 1.84 1ugvA5 PRO 59 HB3 -0.89 0.09 0.06 -0.04 2.02 1.24 1ugvA5 PRO 59 HG2 0.08 0.06 0.04 -0.04 2.03 2.16 1ugvA5 PRO 59 HG3 -0.06 0.07 0.03 -0.04 2.03 2.03 1ugvA5 PRO 59 HD2 0.38 0.13 0.11 -0.04 3.68 4.25 1ugvA5 PRO 59 HD3 0.40 0.18 0.17 -0.04 3.65 4.35 1ugvA5 GLU 60 H -0.43 0.46 0.17 -0.55 8.60 8.25 1ugvA5 GLU 60 HA -0.09 0.06 0.31 -0.75 4.29 3.82 1ugvA5 GLU 60 HB2 -0.04 -0.03 -0.09 -0.04 2.09 1.89 1ugvA5 GLU 60 HB3 -0.16 0.09 -0.04 -0.04 1.99 1.83 1ugvA5 GLU 60 HG2 -0.02 0.04 -0.22 -0.04 2.34 2.10 1ugvA5 GLU 60 HG3 0.05 0.00 0.06 -0.04 2.34 2.41 1ugvA5 ASN 61 H -0.22 0.08 -0.36 -0.55 8.53 7.49 1ugvA5 ASN 61 HA 0.02 0.21 0.63 -0.75 4.76 4.87 1ugvA5 ASN 61 HB2 0.01 0.04 0.18 -0.04 2.88 3.07 1ugvA5 ASN 61 HB3 -0.08 0.01 0.07 -0.04 2.79 2.75 1ugvA5 ASN 61 HD21 0.10 0.02 -0.03 -0.04 7.03 7.08 1ugvA5 ASN 61 HD22 -0.16 -0.01 -0.08 -0.04 7.74 7.45 1ugvA5 TYR 62 H 0.11 0.28 -0.70 -0.55 8.29 7.42 1ugvA5 TYR 62 HA 0.26 0.13 0.75 -0.75 4.56 4.95 1ugvA5 TYR 62 HB2 0.03 -0.09 -0.11 -0.04 3.06 2.84 1ugvA5 TYR 62 HB3 0.26 -0.01 0.07 -0.04 2.98 3.26 1ugvA5 TYR 62 HD2 0.18 0.12 -0.09 -0.04 7.15 7.31 1ugvA5 TYR 62 HE2 -0.04 0.04 -0.50 -0.04 6.85 6.32 1ugvA5 VAL 63 H 0.06 0.28 -0.01 -0.55 8.24 8.02 1ugvA5 VAL 63 HA 0.02 0.25 0.91 -0.75 4.13 4.56 1ugvA5 VAL 63 HB -0.20 -0.12 -0.11 -0.04 2.12 1.64 1ugvA5 VAL 63 HG13 -0.17 0.01 -0.45 -0.04 0.97 0.32 1ugvA5 VAL 63 HG23 -0.17 0.04 -0.11 -0.04 0.95 0.67 1ugvA5 GLU 64 H -0.08 0.12 0.05 -0.55 8.60 8.14 1ugvA5 GLU 64 HA 0.04 0.11 0.66 -0.75 4.29 4.35 1ugvA5 GLU 64 HB2 -0.01 0.07 -0.06 -0.04 2.09 2.05 1ugvA5 GLU 64 HB3 -0.04 0.02 -0.07 -0.04 1.99 1.87 1ugvA5 GLU 64 HG2 0.00 -0.07 -0.05 -0.04 2.34 2.18 1ugvA5 GLU 64 HG3 0.04 0.17 -0.22 -0.04 2.34 2.30 1ugvA5 PHE 65 H 0.15 0.12 0.04 -0.55 8.34 8.10 1ugvA5 PHE 65 HA 0.02 0.06 0.55 -0.75 4.62 4.51 1ugvA5 PHE 65 HB2 0.01 -0.04 0.07 -0.04 3.15 3.14 1ugvA5 PHE 65 HB3 0.02 0.19 -0.03 -0.04 3.06 3.19 1ugvA5 PHE 65 HD2 0.02 0.08 0.05 -0.04 7.28 7.38 1ugvA5 PHE 65 HE2 0.01 0.00 -0.15 -0.04 7.38 7.21 1ugvA5 PHE 65 HZ 0.00 -0.06 -0.20 -0.04 7.32 7.02 1ugvA5 LEU 66 H 0.12 0.20 0.16 -0.55 8.37 8.31 1ugvA5 LEU 66 HA 0.06 0.13 0.79 -0.75 4.35 4.58 1ugvA5 LEU 66 HB2 0.05 -0.02 0.02 -0.04 1.64 1.65 1ugvA5 LEU 66 HB3 0.03 -0.02 0.05 -0.04 1.64 1.65 1ugvA5 LEU 66 HG 0.01 0.03 -0.09 -0.04 1.64 1.56 1ugvA5 LEU 66 HD13 0.00 -0.02 -0.24 -0.04 0.93 0.63 1ugvA5 LEU 66 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 1ugvA5 SER 67 H 0.04 0.07 0.06 -0.55 8.46 8.09 1ugvA5 SER 67 HA 0.03 -0.03 0.39 -0.75 4.49 4.12 1ugvA5 SER 67 HB2 0.04 0.07 -0.39 -0.04 3.95 3.63 1ugvA5 SER 67 HB3 0.03 0.03 0.02 -0.04 3.93 3.97 1ugvA5 GLY 68 H 0.02 0.18 0.15 -0.55 8.43 8.22 1ugvA5 GLY 68 HA2 -0.00 0.01 0.25 -0.51 4.01 3.76 1ugvA5 GLY 68 HA3 0.00 0.26 0.72 -0.51 4.01 4.47 1ugvA5 PRO 69 HA -0.01 0.09 0.53 -0.51 4.44 4.55 1ugvA5 PRO 69 HB2 -0.01 0.02 0.15 -0.04 2.28 2.39 1ugvA5 PRO 69 HB3 -0.02 0.02 0.08 -0.04 2.02 2.07 1ugvA5 PRO 69 HG2 -0.04 0.03 0.09 -0.04 2.03 2.08 1ugvA5 PRO 69 HG3 -0.04 0.04 0.08 -0.04 2.03 2.06 1ugvA5 PRO 69 HD2 -0.03 0.17 0.06 -0.04 3.68 3.83 1ugvA5 PRO 69 HD3 -0.03 0.11 0.17 -0.04 3.65 3.86 1ugvA5 SER 70 H 0.00 0.43 0.26 -0.55 8.46 8.60 1ugvA5 SER 70 HA 0.01 0.20 0.94 -0.75 4.49 4.89 1ugvA5 SER 70 HB2 0.02 -0.01 -0.26 -0.04 3.95 3.66 1ugvA5 SER 70 HB3 0.01 -0.01 0.01 -0.04 3.93 3.89 1ugvA5 SER 71 H 0.01 0.25 0.03 -0.55 8.46 8.20 1ugvA5 SER 71 HA 0.00 0.11 0.69 -0.75 4.49 4.54 1ugvA5 SER 71 HB2 0.00 -0.00 0.03 -0.04 3.95 3.94 1ugvA5 SER 71 HB3 0.00 -0.00 0.00 -0.04 3.93 3.89 1ugvA5 GLY 72 H 0.00 0.23 0.00 -0.55 8.43 8.12 1ugvA5 GLY 72 HA2 0.00 0.06 0.16 -0.51 4.01 3.72 1ugvA5 GLY 72 HA3 0.00 0.27 0.73 -0.51 4.01 4.49