============================================================================= 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 1.059 -11.604 12.202 -99.200 -91.000 TYR 17 0.840 -0.537 0.180 -11.008 -99.200 -91.000 HIS 23 0.900 -7.166 10.692 4.979 -99.200 -91.000 PHE 29 1.000 1.781 1.927 -1.347 -99.200 -91.000 PHE 35 1.000 1.880 -1.880 1.032 -99.200 -91.000 HIS 39 0.900 -6.737 -4.946 8.780 -99.200 -91.000 TRP 46 1.040 -9.609 3.650 0.739 -99.200 -91.000 TRP6 46 1.020 -7.620 4.567 -0.106 -99.200 -91.000 TYR 62 0.840 -1.608 3.234 -6.775 -99.200 -91.000 PHE 65 1.000 -4.632 -8.631 0.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugvA2 GLY 1 HA2 -0.00 -0.11 0.19 -0.51 4.01 3.57 1ugvA2 GLY 1 HA3 -0.00 -0.01 0.13 -0.51 4.01 3.61 1ugvA2 SER 2 H -0.00 0.05 0.05 -0.55 8.46 8.01 1ugvA2 SER 2 HA 0.00 -0.03 0.37 -0.75 4.49 4.07 1ugvA2 SER 2 HB2 -0.00 -0.07 -0.07 -0.04 3.95 3.77 1ugvA2 SER 2 HB3 -0.00 0.10 0.11 -0.04 3.93 4.10 1ugvA2 SER 3 H 0.00 0.08 0.02 -0.55 8.46 8.02 1ugvA2 SER 3 HA -0.01 0.26 0.93 -0.75 4.49 4.92 1ugvA2 SER 3 HB2 -0.01 0.12 -0.14 -0.04 3.95 3.88 1ugvA2 SER 3 HB3 -0.00 -0.05 0.01 -0.04 3.93 3.85 1ugvA2 GLY 4 H -0.01 0.14 -0.10 -0.55 8.43 7.92 1ugvA2 GLY 4 HA2 0.02 -0.06 0.34 -0.51 4.01 3.80 1ugvA2 GLY 4 HA3 0.02 0.15 0.57 -0.51 4.01 4.24 1ugvA2 SER 5 H -0.01 0.09 0.11 -0.55 8.46 8.10 1ugvA2 SER 5 HA -0.18 0.00 0.36 -0.75 4.49 3.92 1ugvA2 SER 5 HB2 0.06 -0.06 -0.31 -0.04 3.95 3.61 1ugvA2 SER 5 HB3 0.01 0.13 0.35 -0.04 3.93 4.37 1ugvA2 SER 6 H -0.16 0.18 0.09 -0.55 8.46 8.03 1ugvA2 SER 6 HA -0.07 0.19 0.74 -0.75 4.49 4.60 1ugvA2 SER 6 HB2 -0.04 0.11 -0.26 -0.04 3.95 3.72 1ugvA2 SER 6 HB3 -0.05 -0.07 -0.01 -0.04 3.93 3.76 1ugvA2 GLY 7 H -0.06 0.18 0.12 -0.55 8.43 8.12 1ugvA2 GLY 7 HA2 -0.05 0.02 0.33 -0.51 4.01 3.80 1ugvA2 GLY 7 HA3 -0.07 0.09 0.79 -0.51 4.01 4.32 1ugvA2 THR 8 H -0.07 0.10 0.18 -0.55 8.28 7.93 1ugvA2 THR 8 HA -0.05 0.17 0.61 -0.75 4.39 4.38 1ugvA2 THR 8 HB -0.01 0.13 0.02 -0.04 4.32 4.42 1ugvA2 THR 8 HG23 -0.02 -0.00 -0.01 -0.04 1.22 1.15 1ugvA2 PRO 9 HA -0.18 0.06 0.47 -0.51 4.44 4.28 1ugvA2 PRO 9 HB2 0.17 0.01 0.24 -0.04 2.28 2.66 1ugvA2 PRO 9 HB3 0.08 0.01 0.11 -0.04 2.02 2.18 1ugvA2 PRO 9 HG2 0.06 0.05 0.12 -0.04 2.03 2.22 1ugvA2 PRO 9 HG3 0.03 0.02 0.10 -0.04 2.03 2.14 1ugvA2 PRO 9 HD2 0.01 0.11 0.13 -0.04 3.68 3.90 1ugvA2 PRO 9 HD3 -0.01 0.12 0.22 -0.04 3.65 3.93 1ugvA2 PHE 10 H -0.42 0.56 -0.05 -0.55 8.34 7.87 1ugvA2 PHE 10 HA 0.04 0.01 0.34 -0.75 4.62 4.26 1ugvA2 PHE 10 HB2 0.04 0.16 0.02 -0.04 3.15 3.33 1ugvA2 PHE 10 HB3 0.05 -0.07 0.20 -0.04 3.06 3.20 1ugvA2 PHE 10 HD2 0.03 0.07 -0.22 -0.04 7.28 7.11 1ugvA2 PHE 10 HE2 0.02 0.00 -0.02 -0.04 7.38 7.34 1ugvA2 PHE 10 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1ugvA2 ARG 11 H 0.24 0.12 0.21 -0.55 8.46 8.47 1ugvA2 ARG 11 HA 0.14 0.27 0.88 -0.75 4.34 4.87 1ugvA2 ARG 11 HB2 0.20 0.06 0.13 -0.04 1.90 2.24 1ugvA2 ARG 11 HB3 0.28 0.01 -0.03 -0.04 1.80 2.02 1ugvA2 ARG 11 HG2 0.11 0.07 -0.03 -0.04 1.67 1.78 1ugvA2 ARG 11 HG3 0.10 -0.01 -0.02 -0.04 1.67 1.70 1ugvA2 ARG 11 HD2 0.31 0.02 -0.00 -0.04 3.22 3.51 1ugvA2 ARG 11 HD3 0.13 0.04 -0.04 -0.04 3.22 3.30 1ugvA2 LYS 12 H 0.13 0.26 0.23 -0.55 8.42 8.48 1ugvA2 LYS 12 HA 0.06 0.17 0.89 -0.75 4.32 4.69 1ugvA2 LYS 12 HB2 0.05 -0.01 0.09 -0.04 1.87 1.96 1ugvA2 LYS 12 HB3 0.03 0.05 0.13 -0.04 1.79 1.96 1ugvA2 LYS 12 HG2 0.04 0.14 0.20 -0.04 1.46 1.81 1ugvA2 LYS 12 HG3 0.09 -0.05 -0.48 -0.04 1.46 0.97 1ugvA2 LYS 12 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.64 1ugvA2 LYS 12 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.67 1ugvA2 LYS 12 HE2 0.08 -0.04 -0.03 -0.04 2.99 2.95 1ugvA2 LYS 12 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 1ugvA2 ALA 13 H 0.05 0.35 0.25 -0.55 8.40 8.51 1ugvA2 ALA 13 HA -0.12 0.14 0.75 -0.75 4.34 4.35 1ugvA2 ALA 13 HB3 -0.43 -0.01 -0.19 -0.04 1.41 0.73 1ugvA2 LYS 14 H -0.04 0.20 -0.04 -0.55 8.42 7.99 1ugvA2 LYS 14 HA -0.09 0.43 1.12 -0.75 4.32 5.02 1ugvA2 LYS 14 HB2 -0.06 0.04 -0.05 -0.04 1.87 1.76 1ugvA2 LYS 14 HB3 -0.03 0.07 0.06 -0.04 1.79 1.84 1ugvA2 LYS 14 HG2 -0.06 -0.08 -0.42 -0.04 1.46 0.86 1ugvA2 LYS 14 HG3 -0.08 0.07 -0.15 -0.04 1.46 1.26 1ugvA2 LYS 14 HD2 -0.06 -0.02 0.02 -0.04 1.69 1.58 1ugvA2 LYS 14 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.56 1ugvA2 LYS 14 HE2 -0.06 -0.03 -0.10 -0.04 2.99 2.77 1ugvA2 LYS 14 HE3 -0.06 -0.02 -0.04 -0.04 2.99 2.83 1ugvA2 ALA 15 H -0.16 0.70 0.09 -0.55 8.40 8.48 1ugvA2 ALA 15 HA 0.10 0.24 0.66 -0.75 4.34 4.59 1ugvA2 ALA 15 HB3 0.02 0.01 -0.15 -0.04 1.41 1.25 1ugvA2 LEU 16 H 0.00 0.57 -0.01 -0.55 8.37 8.39 1ugvA2 LEU 16 HA -0.29 0.11 0.54 -0.75 4.35 3.95 1ugvA2 LEU 16 HB2 -0.20 -0.01 -0.05 -0.04 1.64 1.34 1ugvA2 LEU 16 HB3 -0.76 -0.01 -0.04 -0.04 1.64 0.78 1ugvA2 LEU 16 HG -0.04 -0.05 -0.48 -0.04 1.64 1.03 1ugvA2 LEU 16 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.81 1ugvA2 LEU 16 HD23 -0.11 0.00 -0.16 -0.04 0.89 0.58 1ugvA2 TYR 17 H -0.22 0.24 0.10 -0.55 8.29 7.86 1ugvA2 TYR 17 HA -0.14 0.14 0.90 -0.75 4.56 4.71 1ugvA2 TYR 17 HB2 -1.74 0.02 0.02 -0.04 3.06 1.31 1ugvA2 TYR 17 HB3 -0.30 0.04 0.06 -0.04 2.98 2.73 1ugvA2 TYR 17 HD2 -0.39 -0.02 0.03 -0.04 7.15 6.73 1ugvA2 TYR 17 HE2 -0.07 0.02 -0.04 -0.04 6.85 6.72 1ugvA2 ALA 18 H 0.09 0.13 0.18 -0.55 8.40 8.25 1ugvA2 ALA 18 HA 0.15 0.07 0.46 -0.75 4.34 4.26 1ugvA2 ALA 18 HB3 0.07 0.02 0.21 -0.04 1.41 1.66 1ugvA2 CYS 19 H -0.22 0.40 0.32 -0.55 8.50 8.44 1ugvA2 CYS 19 HA 0.05 0.16 0.94 -0.75 4.58 4.97 1ugvA2 CYS 19 HB2 0.08 0.08 -0.06 -0.04 2.97 3.02 1ugvA2 CYS 19 HB3 -0.39 -0.01 0.02 -0.04 2.97 2.54 1ugvA2 LYS 20 H -0.05 0.19 0.13 -0.55 8.42 8.14 1ugvA2 LYS 20 HA -0.07 0.06 0.89 -0.75 4.32 4.45 1ugvA2 LYS 20 HB2 -0.02 -0.04 0.07 -0.04 1.87 1.84 1ugvA2 LYS 20 HB3 -0.02 0.03 0.19 -0.04 1.79 1.94 1ugvA2 LYS 20 HG2 -0.01 0.16 -0.05 -0.04 1.46 1.51 1ugvA2 LYS 20 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.40 1ugvA2 LYS 20 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 1ugvA2 LYS 20 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 1ugvA2 LYS 20 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1ugvA2 LYS 20 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1ugvA2 ALA 21 H -0.05 0.06 0.10 -0.55 8.40 7.97 1ugvA2 ALA 21 HA -0.02 0.03 0.20 -0.75 4.34 3.79 1ugvA2 ALA 21 HB3 0.01 -0.01 -0.34 -0.04 1.41 1.03 1ugvA2 GLU 22 H 0.01 -0.06 0.11 -0.55 8.60 8.13 1ugvA2 GLU 22 HA -0.01 0.08 0.36 -0.75 4.29 3.97 1ugvA2 GLU 22 HB2 0.00 -0.04 0.03 -0.04 2.09 2.04 1ugvA2 GLU 22 HB3 -0.00 0.27 0.20 -0.04 1.99 2.41 1ugvA2 GLU 22 HG2 0.01 -0.25 -0.19 -0.04 2.34 1.87 1ugvA2 GLU 22 HG3 0.02 -0.05 -0.11 -0.04 2.34 2.17 1ugvA2 HIS 23 H 0.07 -0.02 0.15 -0.55 8.41 8.06 1ugvA2 HIS 23 HA -0.07 0.17 0.42 -0.75 4.63 4.40 1ugvA2 HIS 23 HB2 -0.15 0.08 0.12 -0.04 3.26 3.28 1ugvA2 HIS 23 HB3 -0.14 -0.12 0.01 -0.04 3.20 2.90 1ugvA2 HIS 23 HD2 -0.11 0.06 0.02 -0.04 6.97 6.91 1ugvA2 HIS 23 HE1 -0.14 0.07 -0.01 -0.04 7.75 7.63 1ugvA2 ASP 24 H -0.92 0.14 0.17 -0.55 8.40 7.24 1ugvA2 ASP 24 HA -0.12 0.27 0.74 -0.75 4.63 4.77 1ugvA2 ASP 24 HB2 -0.35 -0.03 0.13 -0.04 2.71 2.42 1ugvA2 ASP 24 HB3 -0.20 0.02 0.02 -0.04 2.70 2.50 1ugvA2 SER 25 H 0.13 -0.08 -0.19 -0.55 8.46 7.77 1ugvA2 SER 25 HA 0.01 0.32 0.74 -0.75 4.49 4.81 1ugvA2 SER 25 HB2 0.11 -0.08 -0.00 -0.04 3.95 3.94 1ugvA2 SER 25 HB3 -0.00 -0.04 0.22 -0.04 3.93 4.07 1ugvA2 GLU 26 H 0.03 0.25 -0.15 -0.55 8.60 8.19 1ugvA2 GLU 26 HA -0.01 0.22 1.11 -0.75 4.29 4.85 1ugvA2 GLU 26 HB2 0.04 -0.19 0.08 -0.04 2.09 1.97 1ugvA2 GLU 26 HB3 0.02 0.12 0.09 -0.04 1.99 2.18 1ugvA2 GLU 26 HG2 -0.19 0.16 0.02 -0.04 2.34 2.29 1ugvA2 GLU 26 HG3 -0.26 -0.09 -0.14 -0.04 2.34 1.81 1ugvA2 LEU 27 H 0.13 0.39 0.25 -0.55 8.37 8.60 1ugvA2 LEU 27 HA 0.12 0.21 0.88 -0.75 4.35 4.80 1ugvA2 LEU 27 HB2 0.34 0.00 -0.13 -0.04 1.64 1.81 1ugvA2 LEU 27 HB3 0.29 0.04 -0.07 -0.04 1.64 1.86 1ugvA2 LEU 27 HG 0.10 -0.16 -0.58 -0.04 1.64 0.96 1ugvA2 LEU 27 HD13 0.11 -0.00 -0.27 -0.04 0.93 0.72 1ugvA2 LEU 27 HD23 0.08 0.10 -0.50 -0.04 0.89 0.53 1ugvA2 SER 28 H 0.14 0.26 0.15 -0.55 8.46 8.47 1ugvA2 SER 28 HA -0.16 0.29 1.13 -0.75 4.49 5.00 1ugvA2 SER 28 HB2 -0.04 0.09 0.20 -0.04 3.95 4.17 1ugvA2 SER 28 HB3 -0.00 -0.12 0.06 -0.04 3.93 3.82 1ugvA2 PHE 29 H -0.51 0.46 0.34 -0.55 8.34 8.07 1ugvA2 PHE 29 HA 0.02 0.15 0.62 -0.75 4.62 4.66 1ugvA2 PHE 29 HB2 -0.07 -0.03 0.04 -0.04 3.15 3.05 1ugvA2 PHE 29 HB3 0.03 0.09 -0.18 -0.04 3.06 2.95 1ugvA2 PHE 29 HD2 0.27 -0.02 -0.51 -0.04 7.28 6.97 1ugvA2 PHE 29 HE2 0.31 0.09 -0.07 -0.04 7.38 7.67 1ugvA2 PHE 29 HZ 0.29 -0.01 -0.05 -0.04 7.32 7.51 1ugvA2 THR 30 H 0.18 0.21 0.15 -0.55 8.28 8.27 1ugvA2 THR 30 HA 0.12 0.08 0.97 -0.75 4.39 4.79 1ugvA2 THR 30 HB 0.04 0.06 0.06 -0.04 4.32 4.43 1ugvA2 THR 30 HG23 0.04 0.02 -0.18 -0.04 1.22 1.05 1ugvA2 ALA 31 H 0.08 0.03 0.03 -0.55 8.40 7.99 1ugvA2 ALA 31 HA 0.03 0.07 -0.16 -0.75 4.34 3.52 1ugvA2 ALA 31 HB3 -0.06 0.05 -0.03 -0.04 1.41 1.33 1ugvA2 GLY 32 H -0.05 0.79 0.20 -0.55 8.43 8.82 1ugvA2 GLY 32 HA2 -0.07 0.00 0.36 -0.51 4.01 3.80 1ugvA2 GLY 32 HA3 -0.05 0.12 0.79 -0.51 4.01 4.36 1ugvA2 THR 33 H -0.06 0.63 -0.20 -0.55 8.28 8.11 1ugvA2 THR 33 HA -0.15 -0.01 0.40 -0.75 4.39 3.87 1ugvA2 THR 33 HB -0.19 -0.04 0.10 -0.04 4.32 4.15 1ugvA2 THR 33 HG23 -0.36 -0.01 -0.03 -0.04 1.22 0.78 1ugvA2 VAL 34 H -0.23 0.12 0.25 -0.55 8.24 7.82 1ugvA2 VAL 34 HA -0.25 0.33 1.20 -0.75 4.13 4.66 1ugvA2 VAL 34 HB -0.11 -0.07 0.16 -0.04 2.12 2.06 1ugvA2 VAL 34 HG13 -0.04 -0.02 -0.10 -0.04 0.97 0.77 1ugvA2 VAL 34 HG23 -0.08 0.02 -0.04 -0.04 0.95 0.81 1ugvA2 PHE 35 H 0.00 0.86 0.40 -0.55 8.34 9.04 1ugvA2 PHE 35 HA -0.09 0.17 0.77 -0.75 4.62 4.72 1ugvA2 PHE 35 HB2 -0.17 -0.17 0.01 -0.04 3.15 2.77 1ugvA2 PHE 35 HB3 -0.12 0.02 -0.12 -0.04 3.06 2.80 1ugvA2 PHE 35 HD2 -0.20 0.01 -0.35 -0.04 7.28 6.70 1ugvA2 PHE 35 HE2 -0.41 0.00 -0.31 -0.04 7.38 6.63 1ugvA2 PHE 35 HZ -3.47 0.02 -0.22 -0.04 7.32 3.61 1ugvA2 ASP 36 H 0.08 0.46 0.27 -0.55 8.40 8.67 1ugvA2 ASP 36 HA 0.03 0.19 0.91 -0.75 4.63 5.00 1ugvA2 ASP 36 HB2 -0.00 0.14 0.25 -0.04 2.71 3.06 1ugvA2 ASP 36 HB3 -0.05 0.00 -0.01 -0.04 2.70 2.60 1ugvA2 ASN 37 H 0.05 0.21 0.15 -0.55 8.53 8.39 1ugvA2 ASN 37 HA 0.15 0.01 0.47 -0.75 4.76 4.63 1ugvA2 ASN 37 HB2 -0.27 -0.05 -0.08 -0.04 2.88 2.44 1ugvA2 ASN 37 HB3 -0.03 0.06 0.17 -0.04 2.79 2.95 1ugvA2 ASN 37 HD21 -0.25 -0.01 -0.03 -0.04 7.03 6.71 1ugvA2 ASN 37 HD22 0.07 -0.02 -0.01 -0.04 7.74 7.74 1ugvA2 VAL 38 H 0.13 0.45 -0.04 -0.55 8.24 8.23 1ugvA2 VAL 38 HA 0.00 0.18 0.63 -0.75 4.13 4.18 1ugvA2 VAL 38 HB -0.01 -0.03 -0.34 -0.04 2.12 1.70 1ugvA2 VAL 38 HG13 -0.35 -0.01 -0.32 -0.04 0.97 0.25 1ugvA2 VAL 38 HG23 -0.07 0.01 -0.34 -0.04 0.95 0.51 1ugvA2 HIS 39 H -0.06 0.23 0.03 -0.55 8.41 8.06 1ugvA2 HIS 39 HA 0.19 0.09 0.48 -0.75 4.63 4.63 1ugvA2 HIS 39 HB2 0.09 0.01 0.11 -0.04 3.26 3.43 1ugvA2 HIS 39 HB3 0.10 0.04 -0.40 -0.04 3.20 2.90 1ugvA2 HIS 39 HD2 0.05 0.08 -0.04 -0.04 6.97 7.02 1ugvA2 HIS 39 HE1 0.04 -0.04 -0.16 -0.04 7.75 7.55 1ugvA2 PRO 40 HA 0.06 -0.03 0.66 -0.51 4.44 4.62 1ugvA2 PRO 40 HB2 0.11 0.17 0.11 -0.04 2.28 2.62 1ugvA2 PRO 40 HB3 0.09 -0.05 0.10 -0.04 2.02 2.12 1ugvA2 PRO 40 HG2 0.14 0.07 0.14 -0.04 2.03 2.34 1ugvA2 PRO 40 HG3 0.08 0.01 0.09 -0.04 2.03 2.17 1ugvA2 PRO 40 HD2 0.33 0.14 0.19 -0.04 3.68 4.30 1ugvA2 PRO 40 HD3 0.20 0.10 0.19 -0.04 3.65 4.10 1ugvA2 SER 41 H -0.02 0.24 0.57 -0.55 8.46 8.71 1ugvA2 SER 41 HA 0.01 0.06 0.32 -0.75 4.49 4.14 1ugvA2 SER 41 HB2 -0.01 -0.06 -0.34 -0.04 3.95 3.50 1ugvA2 SER 41 HB3 0.10 -0.01 0.01 -0.04 3.93 4.00 1ugvA2 GLN 42 H 0.06 0.06 0.14 -0.55 8.47 8.19 1ugvA2 GLN 42 HA 0.08 0.20 0.60 -0.75 4.36 4.49 1ugvA2 GLN 42 HB2 0.05 -0.03 0.12 -0.04 2.15 2.25 1ugvA2 GLN 42 HB3 0.03 -0.01 -0.03 -0.04 2.02 1.97 1ugvA2 GLN 42 HG2 0.05 0.06 0.06 -0.04 2.40 2.53 1ugvA2 GLN 42 HG3 0.04 -0.01 0.03 -0.04 2.39 2.40 1ugvA2 GLN 42 HE21 0.03 0.01 0.03 -0.04 6.97 7.00 1ugvA2 GLN 42 HE22 0.03 -0.02 0.02 -0.04 7.69 7.68 1ugvA2 GLU 43 H 0.08 -0.05 -0.13 -0.55 8.60 7.95 1ugvA2 GLU 43 HA 0.08 0.19 0.63 -0.75 4.29 4.43 1ugvA2 GLU 43 HB2 0.05 -0.08 -0.00 -0.04 2.09 2.01 1ugvA2 GLU 43 HB3 0.22 0.12 -0.08 -0.04 1.99 2.20 1ugvA2 GLU 43 HG2 -0.27 -0.02 -0.03 -0.04 2.34 1.98 1ugvA2 GLU 43 HG3 -0.06 0.06 -0.00 -0.04 2.34 2.30 1ugvA2 PRO 44 HA 0.09 0.08 0.54 -0.51 4.44 4.63 1ugvA2 PRO 44 HB2 0.06 0.02 0.00 -0.04 2.28 2.33 1ugvA2 PRO 44 HB3 0.06 0.05 0.08 -0.04 2.02 2.17 1ugvA2 PRO 44 HG2 0.13 0.02 0.10 -0.04 2.03 2.24 1ugvA2 PRO 44 HG3 0.08 0.06 0.08 -0.04 2.03 2.21 1ugvA2 PRO 44 HD2 0.21 0.06 0.16 -0.04 3.68 4.07 1ugvA2 PRO 44 HD3 0.10 0.18 0.22 -0.04 3.65 4.11 1ugvA2 GLY 45 H 0.02 0.18 0.17 -0.55 8.43 8.27 1ugvA2 GLY 45 HA2 -0.10 0.01 0.31 -0.51 4.01 3.72 1ugvA2 GLY 45 HA3 -0.22 0.07 0.44 -0.51 4.01 3.79 1ugvA2 TRP 46 H 0.12 0.36 -0.18 -0.55 7.97 7.73 1ugvA2 TRP 46 HA -0.04 0.19 0.96 -0.75 4.62 4.97 1ugvA2 TRP 46 HB2 -0.04 -0.04 -0.21 -0.04 3.23 2.90 1ugvA2 TRP 46 HB3 -0.06 -0.03 -0.06 -0.04 3.23 3.04 1ugvA2 TRP 46 HD1 -0.04 0.07 -0.36 -0.04 7.22 6.85 1ugvA2 TRP 46 HE1 -0.06 -0.01 -0.05 -0.04 10.20 10.04 1ugvA2 TRP 46 HE3 -0.05 0.02 -0.55 -0.04 7.59 6.97 1ugvA2 TRP 46 HZ2 -0.09 0.01 -0.04 -0.04 7.44 7.28 1ugvA2 TRP 46 HZ3 -0.06 0.01 -0.19 -0.04 7.13 6.86 1ugvA2 TRP 46 HH2 -0.12 0.01 -0.05 -0.04 7.19 6.99 1ugvA2 LEU 47 H 0.07 0.80 0.31 -0.55 8.37 9.01 1ugvA2 LEU 47 HA -0.03 0.03 1.00 -0.75 4.35 4.60 1ugvA2 LEU 47 HB2 -0.19 -0.04 -0.08 -0.04 1.64 1.29 1ugvA2 LEU 47 HB3 -0.13 0.04 -0.05 -0.04 1.64 1.46 1ugvA2 LEU 47 HG -0.02 -0.09 -0.15 -0.04 1.64 1.34 1ugvA2 LEU 47 HD13 -0.17 0.01 -0.17 -0.04 0.93 0.56 1ugvA2 LEU 47 HD23 0.19 0.01 -0.22 -0.04 0.89 0.82 1ugvA2 GLU 48 H -0.37 1.04 0.36 -0.55 8.60 9.08 1ugvA2 GLU 48 HA -0.12 0.38 1.20 -0.75 4.29 5.00 1ugvA2 GLU 48 HB2 -0.19 -0.17 -0.01 -0.04 2.09 1.67 1ugvA2 GLU 48 HB3 -0.77 0.01 0.09 -0.04 1.99 1.28 1ugvA2 GLU 48 HG2 0.03 0.01 -0.09 -0.04 2.34 2.25 1ugvA2 GLU 48 HG3 -0.03 0.32 0.04 -0.04 2.34 2.63 1ugvA2 GLY 49 H -0.11 0.17 0.05 -0.55 8.43 7.98 1ugvA2 GLY 49 HA2 0.00 0.57 1.01 -0.51 4.01 5.09 1ugvA2 GLY 49 HA3 -0.06 -0.13 0.22 -0.51 4.01 3.53 1ugvA2 THR 50 H 0.06 0.57 0.20 -0.55 8.28 8.56 1ugvA2 THR 50 HA 0.05 0.34 0.97 -0.75 4.39 5.00 1ugvA2 THR 50 HB -0.01 -0.00 0.07 -0.04 4.32 4.34 1ugvA2 THR 50 HG23 0.00 -0.06 -0.30 -0.04 1.22 0.82 1ugvA2 LEU 51 H 0.10 0.93 0.22 -0.55 8.37 9.06 1ugvA2 LEU 51 HA 0.05 0.10 1.03 -0.75 4.35 4.78 1ugvA2 LEU 51 HB2 0.28 -0.06 -0.12 -0.04 1.64 1.70 1ugvA2 LEU 51 HB3 0.19 0.04 0.08 -0.04 1.64 1.91 1ugvA2 LEU 51 HG 0.05 0.03 -0.19 -0.04 1.64 1.49 1ugvA2 LEU 51 HD13 -0.19 -0.02 -0.04 -0.04 0.93 0.64 1ugvA2 LEU 51 HD23 0.22 -0.05 -0.02 -0.04 0.89 1.00 1ugvA2 ASN 52 H 0.01 0.17 0.10 -0.55 8.53 8.25 1ugvA2 ASN 52 HA 0.00 0.00 0.37 -0.75 4.76 4.38 1ugvA2 ASN 52 HB2 0.03 0.25 0.01 -0.04 2.88 3.12 1ugvA2 ASN 52 HB3 0.01 0.02 0.14 -0.04 2.79 2.91 1ugvA2 ASN 52 HD21 0.02 0.05 -0.04 -0.04 7.03 7.02 1ugvA2 ASN 52 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.67 1ugvA2 GLY 53 H 0.00 0.08 -0.03 -0.55 8.43 7.93 1ugvA2 GLY 53 HA2 -0.00 -0.00 0.21 -0.51 4.01 3.70 1ugvA2 GLY 53 HA3 0.00 0.04 0.30 -0.51 4.01 3.84 1ugvA2 LYS 54 H 0.03 -0.04 -0.90 -0.55 8.42 6.95 1ugvA2 LYS 54 HA 0.02 0.09 0.74 -0.75 4.32 4.42 1ugvA2 LYS 54 HB2 0.03 0.28 -0.13 -0.04 1.87 2.01 1ugvA2 LYS 54 HB3 0.05 -0.01 0.04 -0.04 1.79 1.83 1ugvA2 LYS 54 HG2 0.03 0.02 0.02 -0.04 1.46 1.49 1ugvA2 LYS 54 HG3 0.02 0.02 0.12 -0.04 1.46 1.58 1ugvA2 LYS 54 HD2 0.02 -0.02 0.02 -0.04 1.69 1.68 1ugvA2 LYS 54 HD3 0.04 -0.02 0.01 -0.04 1.68 1.68 1ugvA2 LYS 54 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1ugvA2 LYS 54 HE3 0.02 0.04 0.00 -0.04 2.99 3.02 1ugvA2 THR 55 H 0.03 0.20 0.12 -0.55 8.28 8.09 1ugvA2 THR 55 HA 0.04 0.32 1.11 -0.75 4.39 5.11 1ugvA2 THR 55 HB 0.03 -0.04 0.05 -0.04 4.32 4.32 1ugvA2 THR 55 HG23 0.04 0.01 -0.07 -0.04 1.22 1.17 1ugvA2 GLY 56 H 0.03 0.42 0.20 -0.55 8.43 8.53 1ugvA2 GLY 56 HA2 0.02 0.08 0.35 -0.51 4.01 3.95 1ugvA2 GLY 56 HA3 0.04 0.04 0.01 -0.51 4.01 3.59 1ugvA2 LEU 57 H -0.01 0.58 0.30 -0.55 8.37 8.69 1ugvA2 LEU 57 HA 0.02 0.21 0.86 -0.75 4.35 4.69 1ugvA2 LEU 57 HB2 -0.26 -0.05 0.18 -0.04 1.64 1.47 1ugvA2 LEU 57 HB3 -0.19 -0.06 0.03 -0.04 1.64 1.38 1ugvA2 LEU 57 HG -0.10 0.18 0.11 -0.04 1.64 1.80 1ugvA2 LEU 57 HD13 -0.38 -0.04 -0.02 -0.04 0.93 0.45 1ugvA2 LEU 57 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.71 1ugvA2 ILE 58 H 0.20 0.63 0.37 -0.55 8.25 8.90 1ugvA2 ILE 58 HA 0.33 0.20 0.87 -0.75 4.18 4.82 1ugvA2 ILE 58 HB -0.23 -0.06 -0.09 -0.04 1.89 1.47 1ugvA2 ILE 58 HG12 0.06 0.03 -0.23 -0.04 1.49 1.31 1ugvA2 ILE 58 HG13 0.01 -0.01 -0.99 -0.04 1.21 0.19 1ugvA2 ILE 58 HG23 -0.39 0.01 -0.25 -0.04 0.93 0.26 1ugvA2 ILE 58 HD13 -0.51 -0.04 -0.25 -0.04 0.88 0.03 1ugvA2 PRO 59 HA -0.91 0.22 0.68 -0.51 4.44 3.92 1ugvA2 PRO 59 HB2 -0.23 -0.04 -0.03 -0.04 2.28 1.94 1ugvA2 PRO 59 HB3 -0.67 0.10 0.07 -0.04 2.02 1.48 1ugvA2 PRO 59 HG2 0.16 0.05 0.05 -0.04 2.03 2.26 1ugvA2 PRO 59 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 1ugvA2 PRO 59 HD2 0.48 0.11 0.11 -0.04 3.68 4.34 1ugvA2 PRO 59 HD3 0.45 0.19 0.17 -0.04 3.65 4.42 1ugvA2 GLU 60 H -0.38 0.52 0.19 -0.55 8.60 8.38 1ugvA2 GLU 60 HA -0.07 0.04 0.29 -0.75 4.29 3.80 1ugvA2 GLU 60 HB2 -0.03 -0.03 -0.08 -0.04 2.09 1.90 1ugvA2 GLU 60 HB3 -0.16 0.08 -0.00 -0.04 1.99 1.87 1ugvA2 GLU 60 HG2 -0.02 0.05 -0.22 -0.04 2.34 2.11 1ugvA2 GLU 60 HG3 0.07 -0.01 0.06 -0.04 2.34 2.42 1ugvA2 ASN 61 H -0.19 0.09 -0.40 -0.55 8.53 7.48 1ugvA2 ASN 61 HA 0.03 0.20 0.62 -0.75 4.76 4.86 1ugvA2 ASN 61 HB2 0.02 0.04 0.18 -0.04 2.88 3.07 1ugvA2 ASN 61 HB3 -0.07 0.01 0.07 -0.04 2.79 2.76 1ugvA2 ASN 61 HD21 0.09 0.03 -0.08 -0.04 7.03 7.03 1ugvA2 ASN 61 HD22 -0.21 -0.00 -0.07 -0.04 7.74 7.42 1ugvA2 TYR 62 H 0.14 0.32 -0.64 -0.55 8.29 7.55 1ugvA2 TYR 62 HA 0.30 0.13 0.77 -0.75 4.56 5.01 1ugvA2 TYR 62 HB2 0.09 -0.07 -0.07 -0.04 3.06 2.96 1ugvA2 TYR 62 HB3 0.36 -0.02 0.07 -0.04 2.98 3.35 1ugvA2 TYR 62 HD2 0.18 0.10 -0.09 -0.04 7.15 7.30 1ugvA2 TYR 62 HE2 -0.05 0.04 -0.47 -0.04 6.85 6.33 1ugvA2 VAL 63 H 0.08 0.29 -0.01 -0.55 8.24 8.05 1ugvA2 VAL 63 HA 0.02 0.25 0.85 -0.75 4.13 4.51 1ugvA2 VAL 63 HB -0.24 -0.14 -0.12 -0.04 2.12 1.58 1ugvA2 VAL 63 HG13 -0.33 0.05 -0.39 -0.04 0.97 0.25 1ugvA2 VAL 63 HG23 -0.16 0.04 -0.12 -0.04 0.95 0.67 1ugvA2 GLU 64 H -0.06 0.09 0.07 -0.55 8.60 8.15 1ugvA2 GLU 64 HA 0.06 0.12 0.73 -0.75 4.29 4.44 1ugvA2 GLU 64 HB2 0.00 0.06 -0.05 -0.04 2.09 2.07 1ugvA2 GLU 64 HB3 -0.02 0.06 -0.01 -0.04 1.99 1.98 1ugvA2 GLU 64 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.26 1ugvA2 GLU 64 HG3 0.05 0.13 -0.16 -0.04 2.34 2.32 1ugvA2 PHE 65 H 0.23 0.12 0.05 -0.55 8.34 8.19 1ugvA2 PHE 65 HA 0.02 0.05 0.52 -0.75 4.62 4.46 1ugvA2 PHE 65 HB2 0.01 -0.00 0.11 -0.04 3.15 3.23 1ugvA2 PHE 65 HB3 0.01 0.04 -0.04 -0.04 3.06 3.03 1ugvA2 PHE 65 HD2 0.01 0.04 -0.03 -0.04 7.28 7.26 1ugvA2 PHE 65 HE2 0.00 0.04 -0.18 -0.04 7.38 7.19 1ugvA2 PHE 65 HZ -0.01 -0.03 -0.23 -0.04 7.32 7.01 1ugvA2 LEU 66 H 0.10 0.46 0.25 -0.55 8.37 8.64 1ugvA2 LEU 66 HA 0.06 0.21 0.87 -0.75 4.35 4.74 1ugvA2 LEU 66 HB2 0.04 -0.05 0.19 -0.04 1.64 1.79 1ugvA2 LEU 66 HB3 0.03 0.03 0.08 -0.04 1.64 1.73 1ugvA2 LEU 66 HG 0.01 0.01 -0.06 -0.04 1.64 1.56 1ugvA2 LEU 66 HD13 -0.00 -0.02 -0.28 -0.04 0.93 0.59 1ugvA2 LEU 66 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 1ugvA2 SER 67 H 0.08 0.31 -0.05 -0.55 8.46 8.25 1ugvA2 SER 67 HA 0.06 0.17 0.89 -0.75 4.49 4.85 1ugvA2 SER 67 HB2 0.02 0.02 0.02 -0.04 3.95 3.98 1ugvA2 SER 67 HB3 0.06 -0.05 -0.05 -0.04 3.93 3.84 1ugvA2 GLY 68 H 0.02 0.22 0.19 -0.55 8.43 8.32 1ugvA2 GLY 68 HA2 0.01 0.17 0.77 -0.51 4.01 4.45 1ugvA2 GLY 68 HA3 0.01 0.06 0.26 -0.51 4.01 3.84 1ugvA2 PRO 69 HA 0.00 0.07 0.53 -0.51 4.44 4.52 1ugvA2 PRO 69 HB2 0.00 0.09 -0.03 -0.04 2.28 2.30 1ugvA2 PRO 69 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 1ugvA2 PRO 69 HG2 0.00 0.06 0.00 -0.04 2.03 2.05 1ugvA2 PRO 69 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1ugvA2 PRO 69 HD2 0.01 0.12 0.17 -0.04 3.68 3.93 1ugvA2 PRO 69 HD3 0.01 0.15 0.19 -0.04 3.65 3.96 1ugvA2 SER 70 H -0.00 0.08 0.13 -0.55 8.46 8.13 1ugvA2 SER 70 HA 0.00 0.03 0.35 -0.75 4.49 4.11 1ugvA2 SER 70 HB2 -0.00 0.00 0.04 -0.04 3.95 3.94 1ugvA2 SER 70 HB3 -0.00 0.01 0.15 -0.04 3.93 4.04 1ugvA2 SER 71 H 0.00 0.17 0.11 -0.55 8.46 8.20 1ugvA2 SER 71 HA 0.00 0.09 0.72 -0.75 4.49 4.54 1ugvA2 SER 71 HB2 0.00 -0.02 0.02 -0.04 3.95 3.91 1ugvA2 SER 71 HB3 0.00 0.05 -0.13 -0.04 3.93 3.81 1ugvA2 GLY 72 H 0.00 0.16 -0.03 -0.55 8.43 8.01 1ugvA2 GLY 72 HA2 0.00 0.13 0.29 -0.51 4.01 3.92 1ugvA2 GLY 72 HA3 0.00 0.04 0.18 -0.51 4.01 3.73