============================================================================= 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 0.086 -11.698 12.065 -99.200 -91.000 TYR 17 0.840 -0.433 0.329 -10.975 -99.200 -91.000 HIS 23 0.900 -6.437 11.553 6.132 -99.200 -91.000 PHE 29 1.000 1.980 2.022 -0.997 -99.200 -91.000 PHE 35 1.000 2.128 -1.782 1.041 -99.200 -91.000 HIS 39 0.900 -5.303 -5.329 9.102 -99.200 -91.000 TRP 46 1.040 -9.646 3.681 0.676 -99.200 -91.000 TRP6 46 1.020 -7.619 4.554 -0.126 -99.200 -91.000 TYR 62 0.840 -1.562 3.212 -6.758 -99.200 -91.000 PHE 65 1.000 -4.589 -8.625 0.193 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugvA6 GLY 1 HA2 0.00 -0.10 0.21 -0.51 4.01 3.61 1ugvA6 GLY 1 HA3 -0.00 -0.03 0.11 -0.51 4.01 3.58 1ugvA6 SER 2 H 0.00 0.08 0.08 -0.55 8.46 8.07 1ugvA6 SER 2 HA 0.00 0.15 0.82 -0.75 4.49 4.72 1ugvA6 SER 2 HB2 0.00 -0.06 0.09 -0.04 3.95 3.94 1ugvA6 SER 2 HB3 0.00 0.06 -0.08 -0.04 3.93 3.88 1ugvA6 SER 3 H 0.00 0.12 0.15 -0.55 8.46 8.19 1ugvA6 SER 3 HA 0.00 -0.02 0.45 -0.75 4.49 4.17 1ugvA6 SER 3 HB2 0.00 -0.04 0.06 -0.04 3.95 3.94 1ugvA6 SER 3 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.98 1ugvA6 GLY 4 H 0.00 0.00 0.17 -0.55 8.43 8.06 1ugvA6 GLY 4 HA2 0.00 0.01 0.32 -0.51 4.01 3.84 1ugvA6 GLY 4 HA3 0.00 -0.05 0.34 -0.51 4.01 3.79 1ugvA6 SER 5 H 0.00 -0.01 0.12 -0.55 8.46 8.03 1ugvA6 SER 5 HA 0.00 -0.05 0.37 -0.75 4.49 4.07 1ugvA6 SER 5 HB2 0.00 0.20 -0.37 -0.04 3.95 3.74 1ugvA6 SER 5 HB3 0.01 0.03 -0.02 -0.04 3.93 3.91 1ugvA6 SER 6 H 0.01 0.09 0.13 -0.55 8.46 8.14 1ugvA6 SER 6 HA 0.01 0.24 0.89 -0.75 4.49 4.88 1ugvA6 SER 6 HB2 0.01 -0.05 0.07 -0.04 3.95 3.93 1ugvA6 SER 6 HB3 0.01 -0.03 0.15 -0.04 3.93 4.02 1ugvA6 GLY 7 H 0.02 0.37 0.21 -0.55 8.43 8.48 1ugvA6 GLY 7 HA2 0.03 0.07 0.62 -0.51 4.01 4.22 1ugvA6 GLY 7 HA3 0.03 0.07 0.25 -0.51 4.01 3.85 1ugvA6 THR 8 H 0.08 0.16 0.18 -0.55 8.28 8.15 1ugvA6 THR 8 HA 0.11 0.27 0.96 -0.75 4.39 4.97 1ugvA6 THR 8 HB 0.38 0.06 0.02 -0.04 4.32 4.74 1ugvA6 THR 8 HG23 0.08 -0.01 -0.17 -0.04 1.22 1.07 1ugvA6 PRO 9 HA -0.09 0.13 0.54 -0.51 4.44 4.51 1ugvA6 PRO 9 HB2 -0.39 0.02 0.25 -0.04 2.28 2.11 1ugvA6 PRO 9 HB3 -0.14 0.04 0.13 -0.04 2.02 2.02 1ugvA6 PRO 9 HG2 -0.22 0.02 0.12 -0.04 2.03 1.91 1ugvA6 PRO 9 HG3 -0.06 0.06 0.11 -0.04 2.03 2.10 1ugvA6 PRO 9 HD2 0.27 0.07 0.14 -0.04 3.68 4.12 1ugvA6 PRO 9 HD3 0.07 0.18 0.24 -0.04 3.65 4.10 1ugvA6 PHE 10 H 0.11 0.72 0.15 -0.55 8.34 8.77 1ugvA6 PHE 10 HA 0.04 0.14 0.61 -0.75 4.62 4.65 1ugvA6 PHE 10 HB2 0.03 -0.06 -0.11 -0.04 3.15 2.96 1ugvA6 PHE 10 HB3 0.04 -0.07 0.21 -0.04 3.06 3.20 1ugvA6 PHE 10 HD2 0.04 -0.09 -0.17 -0.04 7.28 7.02 1ugvA6 PHE 10 HE2 0.04 -0.03 -0.02 -0.04 7.38 7.33 1ugvA6 PHE 10 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.27 1ugvA6 ARG 11 H 0.26 0.15 0.25 -0.55 8.46 8.57 1ugvA6 ARG 11 HA 0.13 0.26 0.99 -0.75 4.34 4.96 1ugvA6 ARG 11 HB2 0.20 0.05 0.17 -0.04 1.90 2.28 1ugvA6 ARG 11 HB3 0.27 0.01 0.05 -0.04 1.80 2.08 1ugvA6 ARG 11 HG2 0.13 0.06 0.14 -0.04 1.67 1.96 1ugvA6 ARG 11 HG3 0.10 -0.02 -0.03 -0.04 1.67 1.69 1ugvA6 ARG 11 HD2 0.14 -0.01 0.02 -0.04 3.22 3.33 1ugvA6 ARG 11 HD3 0.20 0.05 0.06 -0.04 3.22 3.49 1ugvA6 LYS 12 H 0.11 0.30 0.28 -0.55 8.42 8.56 1ugvA6 LYS 12 HA 0.02 0.20 0.85 -0.75 4.32 4.63 1ugvA6 LYS 12 HB2 0.03 -0.05 0.01 -0.04 1.87 1.82 1ugvA6 LYS 12 HB3 0.00 0.14 0.11 -0.04 1.79 2.00 1ugvA6 LYS 12 HG2 0.03 -0.06 0.09 -0.04 1.46 1.47 1ugvA6 LYS 12 HG3 0.07 -0.11 -0.78 -0.04 1.46 0.60 1ugvA6 LYS 12 HD2 0.01 0.02 -0.08 -0.04 1.69 1.59 1ugvA6 LYS 12 HD3 0.04 -0.05 -0.05 -0.04 1.68 1.58 1ugvA6 LYS 12 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.93 1ugvA6 LYS 12 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.92 1ugvA6 ALA 13 H 0.00 0.39 0.27 -0.55 8.40 8.52 1ugvA6 ALA 13 HA -0.12 0.18 0.76 -0.75 4.34 4.40 1ugvA6 ALA 13 HB3 -0.49 -0.01 -0.19 -0.04 1.41 0.67 1ugvA6 LYS 14 H -0.05 0.29 -0.03 -0.55 8.42 8.08 1ugvA6 LYS 14 HA -0.09 0.37 0.93 -0.75 4.32 4.78 1ugvA6 LYS 14 HB2 -0.06 0.01 -0.16 -0.04 1.87 1.61 1ugvA6 LYS 14 HB3 -0.04 0.10 0.02 -0.04 1.79 1.83 1ugvA6 LYS 14 HG2 -0.07 0.05 -0.54 -0.04 1.46 0.86 1ugvA6 LYS 14 HG3 -0.10 -0.03 -0.32 -0.04 1.46 0.97 1ugvA6 LYS 14 HD2 -0.07 -0.01 -0.04 -0.04 1.69 1.54 1ugvA6 LYS 14 HD3 -0.05 -0.01 -0.07 -0.04 1.68 1.51 1ugvA6 LYS 14 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.84 1ugvA6 LYS 14 HE3 -0.05 0.01 -0.08 -0.04 2.99 2.84 1ugvA6 ALA 15 H -0.12 0.70 0.16 -0.55 8.40 8.59 1ugvA6 ALA 15 HA 0.12 0.21 0.69 -0.75 4.34 4.61 1ugvA6 ALA 15 HB3 0.04 0.02 0.02 -0.04 1.41 1.46 1ugvA6 LEU 16 H -0.01 0.54 -0.02 -0.55 8.37 8.34 1ugvA6 LEU 16 HA -0.28 0.08 0.45 -0.75 4.35 3.85 1ugvA6 LEU 16 HB2 -0.17 -0.03 -0.06 -0.04 1.64 1.35 1ugvA6 LEU 16 HB3 -0.72 -0.01 -0.05 -0.04 1.64 0.82 1ugvA6 LEU 16 HG -0.05 -0.04 -0.47 -0.04 1.64 1.04 1ugvA6 LEU 16 HD13 0.06 -0.02 -0.12 -0.04 0.93 0.81 1ugvA6 LEU 16 HD23 -0.12 -0.00 -0.12 -0.04 0.89 0.61 1ugvA6 TYR 17 H -0.23 0.24 0.08 -0.55 8.29 7.83 1ugvA6 TYR 17 HA -0.14 0.17 0.88 -0.75 4.56 4.72 1ugvA6 TYR 17 HB2 -1.85 0.01 -0.03 -0.04 3.06 1.15 1ugvA6 TYR 17 HB3 -0.31 0.02 0.07 -0.04 2.98 2.72 1ugvA6 TYR 17 HD2 -0.40 -0.02 0.02 -0.04 7.15 6.72 1ugvA6 TYR 17 HE2 -0.07 0.02 -0.03 -0.04 6.85 6.73 1ugvA6 ALA 18 H 0.13 0.16 0.17 -0.55 8.40 8.31 1ugvA6 ALA 18 HA 0.23 0.08 0.59 -0.75 4.34 4.48 1ugvA6 ALA 18 HB3 0.10 -0.01 0.20 -0.04 1.41 1.65 1ugvA6 CYS 19 H -0.07 0.33 0.27 -0.55 8.50 8.48 1ugvA6 CYS 19 HA 0.09 0.18 0.98 -0.75 4.58 5.07 1ugvA6 CYS 19 HB2 0.17 0.05 -0.07 -0.04 2.97 3.07 1ugvA6 CYS 19 HB3 -0.42 0.01 0.10 -0.04 2.97 2.62 1ugvA6 LYS 20 H -0.04 0.18 0.06 -0.55 8.42 8.07 1ugvA6 LYS 20 HA -0.07 0.15 1.00 -0.75 4.32 4.64 1ugvA6 LYS 20 HB2 -0.01 -0.03 0.00 -0.04 1.87 1.79 1ugvA6 LYS 20 HB3 -0.01 -0.01 0.22 -0.04 1.79 1.94 1ugvA6 LYS 20 HG2 -0.02 0.14 0.02 -0.04 1.46 1.56 1ugvA6 LYS 20 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.44 1ugvA6 LYS 20 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 1ugvA6 LYS 20 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 1ugvA6 LYS 20 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1ugvA6 LYS 20 HE3 -0.01 0.03 0.04 -0.04 2.99 3.02 1ugvA6 ALA 21 H -0.11 0.18 -0.16 -0.55 8.40 7.76 1ugvA6 ALA 21 HA -0.03 -0.03 0.24 -0.75 4.34 3.77 1ugvA6 ALA 21 HB3 -0.03 0.03 -0.30 -0.04 1.41 1.08 1ugvA6 GLU 22 H -0.00 -0.12 0.15 -0.55 8.60 8.09 1ugvA6 GLU 22 HA -0.01 0.17 0.57 -0.75 4.29 4.27 1ugvA6 GLU 22 HB2 0.00 -0.08 -0.07 -0.04 2.09 1.90 1ugvA6 GLU 22 HB3 0.01 -0.04 -0.05 -0.04 1.99 1.87 1ugvA6 GLU 22 HG2 -0.01 0.10 0.21 -0.04 2.34 2.60 1ugvA6 GLU 22 HG3 -0.01 0.10 -0.06 -0.04 2.34 2.33 1ugvA6 HIS 23 H 0.06 -0.03 0.19 -0.55 8.41 8.08 1ugvA6 HIS 23 HA -0.05 0.13 0.42 -0.75 4.63 4.37 1ugvA6 HIS 23 HB2 -0.09 0.07 0.12 -0.04 3.26 3.33 1ugvA6 HIS 23 HB3 -0.12 -0.10 0.13 -0.04 3.20 3.07 1ugvA6 HIS 23 HD2 -0.19 -0.09 -0.13 -0.04 6.97 6.51 1ugvA6 HIS 23 HE1 -0.06 0.05 0.00 -0.04 7.75 7.70 1ugvA6 ASP 24 H -0.53 0.13 0.13 -0.55 8.40 7.59 1ugvA6 ASP 24 HA -0.23 0.20 0.54 -0.75 4.63 4.39 1ugvA6 ASP 24 HB2 -0.29 -0.05 0.24 -0.04 2.71 2.57 1ugvA6 ASP 24 HB3 -0.19 0.04 0.21 -0.04 2.70 2.72 1ugvA6 SER 25 H -0.26 0.57 -0.04 -0.55 8.46 8.19 1ugvA6 SER 25 HA -0.14 0.13 0.42 -0.75 4.49 4.15 1ugvA6 SER 25 HB2 -0.32 0.20 -0.29 -0.04 3.95 3.49 1ugvA6 SER 25 HB3 -0.02 -0.11 -0.10 -0.04 3.93 3.66 1ugvA6 GLU 26 H -0.08 0.02 0.01 -0.55 8.60 8.00 1ugvA6 GLU 26 HA -0.02 0.13 0.52 -0.75 4.29 4.16 1ugvA6 GLU 26 HB2 -0.02 -0.15 0.13 -0.04 2.09 2.01 1ugvA6 GLU 26 HB3 0.01 0.10 0.09 -0.04 1.99 2.15 1ugvA6 GLU 26 HG2 -0.29 0.03 -0.01 -0.04 2.34 2.04 1ugvA6 GLU 26 HG3 -0.14 -0.06 0.04 -0.04 2.34 2.14 1ugvA6 LEU 27 H 0.12 0.37 0.30 -0.55 8.37 8.62 1ugvA6 LEU 27 HA 0.09 0.22 0.91 -0.75 4.35 4.82 1ugvA6 LEU 27 HB2 0.36 -0.04 -0.04 -0.04 1.64 1.88 1ugvA6 LEU 27 HB3 0.32 0.04 -0.04 -0.04 1.64 1.92 1ugvA6 LEU 27 HG 0.09 -0.05 -0.31 -0.04 1.64 1.33 1ugvA6 LEU 27 HD13 0.10 0.01 -0.21 -0.04 0.93 0.79 1ugvA6 LEU 27 HD23 0.07 0.07 -0.33 -0.04 0.89 0.66 1ugvA6 SER 28 H 0.09 0.25 0.15 -0.55 8.46 8.41 1ugvA6 SER 28 HA -0.28 0.16 1.09 -0.75 4.49 4.71 1ugvA6 SER 28 HB2 0.01 0.02 0.09 -0.04 3.95 4.02 1ugvA6 SER 28 HB3 -0.06 0.08 0.17 -0.04 3.93 4.08 1ugvA6 PHE 29 H -0.50 0.49 0.37 -0.55 8.34 8.15 1ugvA6 PHE 29 HA 0.04 0.13 0.55 -0.75 4.62 4.59 1ugvA6 PHE 29 HB2 -0.02 -0.06 0.14 -0.04 3.15 3.17 1ugvA6 PHE 29 HB3 0.07 0.12 -0.10 -0.04 3.06 3.10 1ugvA6 PHE 29 HD2 0.30 0.02 -0.46 -0.04 7.28 7.11 1ugvA6 PHE 29 HE2 0.28 0.08 -0.05 -0.04 7.38 7.65 1ugvA6 PHE 29 HZ 0.21 -0.04 -0.03 -0.04 7.32 7.43 1ugvA6 THR 30 H 0.22 0.20 0.17 -0.55 8.28 8.33 1ugvA6 THR 30 HA 0.16 0.08 0.95 -0.75 4.39 4.83 1ugvA6 THR 30 HB 0.06 0.02 0.07 -0.04 4.32 4.43 1ugvA6 THR 30 HG23 0.06 0.01 -0.19 -0.04 1.22 1.06 1ugvA6 ALA 31 H 0.09 0.05 -0.01 -0.55 8.40 7.98 1ugvA6 ALA 31 HA 0.03 0.12 -0.06 -0.75 4.34 3.67 1ugvA6 ALA 31 HB3 -0.05 0.06 -0.07 -0.04 1.41 1.30 1ugvA6 GLY 32 H -0.06 0.82 0.24 -0.55 8.43 8.88 1ugvA6 GLY 32 HA2 -0.08 0.01 0.29 -0.51 4.01 3.72 1ugvA6 GLY 32 HA3 -0.06 0.13 0.70 -0.51 4.01 4.26 1ugvA6 THR 33 H -0.09 0.50 -0.05 -0.55 8.28 8.09 1ugvA6 THR 33 HA -0.21 0.04 0.53 -0.75 4.39 3.99 1ugvA6 THR 33 HB -0.25 0.04 0.21 -0.04 4.32 4.27 1ugvA6 THR 33 HG23 -0.49 0.01 -0.13 -0.04 1.22 0.57 1ugvA6 VAL 34 H -0.26 0.14 0.27 -0.55 8.24 7.85 1ugvA6 VAL 34 HA -0.24 0.29 0.94 -0.75 4.13 4.35 1ugvA6 VAL 34 HB -0.13 -0.04 0.16 -0.04 2.12 2.07 1ugvA6 VAL 34 HG13 -0.06 0.01 -0.14 -0.04 0.97 0.73 1ugvA6 VAL 34 HG23 -0.09 0.02 -0.05 -0.04 0.95 0.78 1ugvA6 PHE 35 H 0.00 0.81 0.40 -0.55 8.34 8.99 1ugvA6 PHE 35 HA -0.12 0.17 0.83 -0.75 4.62 4.75 1ugvA6 PHE 35 HB2 -0.21 -0.17 0.03 -0.04 3.15 2.77 1ugvA6 PHE 35 HB3 -0.16 0.03 -0.14 -0.04 3.06 2.75 1ugvA6 PHE 35 HD2 -0.22 0.03 -0.27 -0.04 7.28 6.77 1ugvA6 PHE 35 HE2 -0.45 -0.02 -0.19 -0.04 7.38 6.68 1ugvA6 PHE 35 HZ -3.83 -0.00 -0.14 -0.04 7.32 3.31 1ugvA6 ASP 36 H 0.02 0.42 0.27 -0.55 8.40 8.56 1ugvA6 ASP 36 HA -0.00 0.09 0.66 -0.75 4.63 4.63 1ugvA6 ASP 36 HB2 -0.03 0.11 0.25 -0.04 2.71 3.00 1ugvA6 ASP 36 HB3 -0.06 0.01 -0.02 -0.04 2.70 2.59 1ugvA6 ASN 37 H -0.00 0.13 0.15 -0.55 8.53 8.27 1ugvA6 ASN 37 HA 0.02 0.04 0.49 -0.75 4.76 4.55 1ugvA6 ASN 37 HB2 -0.28 -0.09 -0.18 -0.04 2.88 2.29 1ugvA6 ASN 37 HB3 -0.23 0.04 0.19 -0.04 2.79 2.76 1ugvA6 ASN 37 HD21 -0.00 0.08 -0.19 -0.04 7.03 6.88 1ugvA6 ASN 37 HD22 0.18 0.01 -0.01 -0.04 7.74 7.87 1ugvA6 VAL 38 H 0.04 0.35 0.02 -0.55 8.24 8.10 1ugvA6 VAL 38 HA -0.21 0.20 0.76 -0.75 4.13 4.12 1ugvA6 VAL 38 HB -0.06 -0.03 -0.28 -0.04 2.12 1.71 1ugvA6 VAL 38 HG13 -0.39 -0.01 -0.28 -0.04 0.97 0.25 1ugvA6 VAL 38 HG23 -0.12 0.04 -0.28 -0.04 0.95 0.54 1ugvA6 HIS 39 H -0.09 0.22 0.04 -0.55 8.41 8.04 1ugvA6 HIS 39 HA 0.20 0.09 0.45 -0.75 4.63 4.62 1ugvA6 HIS 39 HB2 0.09 0.06 0.07 -0.04 3.26 3.45 1ugvA6 HIS 39 HB3 0.12 0.11 -0.11 -0.04 3.20 3.27 1ugvA6 HIS 39 HD2 0.06 -0.33 -0.31 -0.04 6.97 6.34 1ugvA6 HIS 39 HE1 0.01 -0.07 -0.08 -0.04 7.75 7.57 1ugvA6 PRO 40 HA 0.19 -0.04 0.69 -0.51 4.44 4.77 1ugvA6 PRO 40 HB2 0.08 0.16 0.10 -0.04 2.28 2.58 1ugvA6 PRO 40 HB3 0.11 -0.06 0.09 -0.04 2.02 2.12 1ugvA6 PRO 40 HG2 0.06 0.07 0.15 -0.04 2.03 2.27 1ugvA6 PRO 40 HG3 0.06 0.01 0.09 -0.04 2.03 2.15 1ugvA6 PRO 40 HD2 0.15 0.14 0.20 -0.04 3.68 4.14 1ugvA6 PRO 40 HD3 0.19 0.10 0.19 -0.04 3.65 4.09 1ugvA6 SER 41 H 0.19 0.15 0.44 -0.55 8.46 8.69 1ugvA6 SER 41 HA 0.12 0.08 0.27 -0.75 4.49 4.21 1ugvA6 SER 41 HB2 0.18 -0.01 -0.30 -0.04 3.95 3.78 1ugvA6 SER 41 HB3 0.15 -0.11 0.04 -0.04 3.93 3.98 1ugvA6 GLN 42 H 0.06 0.03 0.13 -0.55 8.47 8.14 1ugvA6 GLN 42 HA 0.04 0.24 0.71 -0.75 4.36 4.59 1ugvA6 GLN 42 HB2 0.02 -0.00 0.06 -0.04 2.15 2.19 1ugvA6 GLN 42 HB3 0.02 -0.04 0.02 -0.04 2.02 1.99 1ugvA6 GLN 42 HG2 0.01 -0.02 -0.00 -0.04 2.40 2.34 1ugvA6 GLN 42 HG3 0.02 0.00 0.05 -0.04 2.39 2.42 1ugvA6 GLN 42 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1ugvA6 GLN 42 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1ugvA6 GLU 43 H 0.10 -0.07 -0.01 -0.55 8.60 8.07 1ugvA6 GLU 43 HA 0.10 0.19 0.58 -0.75 4.29 4.40 1ugvA6 GLU 43 HB2 0.04 -0.10 0.05 -0.04 2.09 2.04 1ugvA6 GLU 43 HB3 0.37 0.03 -0.17 -0.04 1.99 2.19 1ugvA6 GLU 43 HG2 0.04 0.06 0.03 -0.04 2.34 2.42 1ugvA6 GLU 43 HG3 -0.09 -0.04 -0.02 -0.04 2.34 2.14 1ugvA6 PRO 44 HA 0.09 0.08 0.54 -0.51 4.44 4.64 1ugvA6 PRO 44 HB2 0.06 0.02 0.01 -0.04 2.28 2.33 1ugvA6 PRO 44 HB3 0.06 0.06 0.08 -0.04 2.02 2.18 1ugvA6 PRO 44 HG2 0.11 0.02 0.11 -0.04 2.03 2.22 1ugvA6 PRO 44 HG3 0.07 0.06 0.09 -0.04 2.03 2.21 1ugvA6 PRO 44 HD2 0.19 0.05 0.17 -0.04 3.68 4.06 1ugvA6 PRO 44 HD3 0.10 0.20 0.24 -0.04 3.65 4.15 1ugvA6 GLY 45 H 0.05 0.20 0.18 -0.55 8.43 8.31 1ugvA6 GLY 45 HA2 -0.07 0.01 0.31 -0.51 4.01 3.74 1ugvA6 GLY 45 HA3 -0.18 0.11 0.51 -0.51 4.01 3.94 1ugvA6 TRP 46 H 0.18 0.40 -0.19 -0.55 7.97 7.82 1ugvA6 TRP 46 HA 0.03 0.18 1.03 -0.75 4.62 5.10 1ugvA6 TRP 46 HB2 0.03 -0.01 -0.16 -0.04 3.23 3.04 1ugvA6 TRP 46 HB3 0.03 -0.03 -0.05 -0.04 3.23 3.13 1ugvA6 TRP 46 HD1 0.01 0.08 -0.34 -0.04 7.22 6.92 1ugvA6 TRP 46 HE1 -0.01 0.01 -0.08 -0.04 10.20 10.08 1ugvA6 TRP 46 HE3 0.01 0.04 -0.52 -0.04 7.59 7.09 1ugvA6 TRP 46 HZ2 -0.04 0.02 -0.04 -0.04 7.44 7.33 1ugvA6 TRP 46 HZ3 -0.01 0.01 -0.19 -0.04 7.13 6.90 1ugvA6 TRP 46 HH2 -0.07 0.00 -0.04 -0.04 7.19 7.04 1ugvA6 LEU 47 H 0.20 0.94 0.37 -0.55 8.37 9.33 1ugvA6 LEU 47 HA 0.17 0.04 1.06 -0.75 4.35 4.87 1ugvA6 LEU 47 HB2 -0.06 -0.04 -0.08 -0.04 1.64 1.42 1ugvA6 LEU 47 HB3 0.02 0.05 -0.04 -0.04 1.64 1.63 1ugvA6 LEU 47 HG 0.06 -0.09 -0.19 -0.04 1.64 1.39 1ugvA6 LEU 47 HD13 -0.02 0.01 -0.16 -0.04 0.93 0.71 1ugvA6 LEU 47 HD23 0.24 0.02 -0.25 -0.04 0.89 0.86 1ugvA6 GLU 48 H 0.17 1.12 0.39 -0.55 8.60 9.73 1ugvA6 GLU 48 HA 0.05 0.40 1.20 -0.75 4.29 5.18 1ugvA6 GLU 48 HB2 0.18 -0.18 -0.06 -0.04 2.09 1.99 1ugvA6 GLU 48 HB3 0.48 0.02 0.09 -0.04 1.99 2.54 1ugvA6 GLU 48 HG2 0.19 0.00 -0.12 -0.04 2.34 2.37 1ugvA6 GLU 48 HG3 0.08 0.31 0.02 -0.04 2.34 2.71 1ugvA6 GLY 49 H -0.10 0.18 0.09 -0.55 8.43 8.05 1ugvA6 GLY 49 HA2 -0.29 0.53 1.05 -0.51 4.01 4.79 1ugvA6 GLY 49 HA3 -0.16 -0.11 0.25 -0.51 4.01 3.48 1ugvA6 THR 50 H -0.04 0.69 0.21 -0.55 8.28 8.60 1ugvA6 THR 50 HA 0.01 0.29 0.91 -0.75 4.39 4.84 1ugvA6 THR 50 HB -0.05 -0.01 0.10 -0.04 4.32 4.31 1ugvA6 THR 50 HG23 -0.02 -0.05 -0.27 -0.04 1.22 0.84 1ugvA6 LEU 51 H 0.08 0.99 0.21 -0.55 8.37 9.11 1ugvA6 LEU 51 HA 0.05 0.08 1.01 -0.75 4.35 4.74 1ugvA6 LEU 51 HB2 0.33 -0.05 -0.09 -0.04 1.64 1.78 1ugvA6 LEU 51 HB3 0.22 0.06 0.09 -0.04 1.64 1.97 1ugvA6 LEU 51 HG 0.09 0.04 -0.17 -0.04 1.64 1.55 1ugvA6 LEU 51 HD13 -0.10 -0.02 -0.04 -0.04 0.93 0.73 1ugvA6 LEU 51 HD23 0.36 -0.01 -0.04 -0.04 0.89 1.16 1ugvA6 ASN 52 H -0.00 0.16 0.08 -0.55 8.53 8.23 1ugvA6 ASN 52 HA -0.01 0.00 0.36 -0.75 4.76 4.36 1ugvA6 ASN 52 HB2 0.02 0.17 -0.27 -0.04 2.88 2.76 1ugvA6 ASN 52 HB3 0.01 0.03 0.21 -0.04 2.79 3.00 1ugvA6 ASN 52 HD21 -0.01 -0.04 -0.13 -0.04 7.03 6.81 1ugvA6 ASN 52 HD22 -0.02 0.01 0.00 -0.04 7.74 7.69 1ugvA6 GLY 53 H -0.01 0.07 -0.03 -0.55 8.43 7.92 1ugvA6 GLY 53 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.69 1ugvA6 GLY 53 HA3 -0.00 0.04 0.30 -0.51 4.01 3.83 1ugvA6 LYS 54 H 0.02 -0.05 -0.97 -0.55 8.42 6.85 1ugvA6 LYS 54 HA 0.01 0.09 0.77 -0.75 4.32 4.43 1ugvA6 LYS 54 HB2 0.02 0.18 -0.13 -0.04 1.87 1.90 1ugvA6 LYS 54 HB3 0.04 0.13 0.09 -0.04 1.79 2.02 1ugvA6 LYS 54 HG2 0.02 0.03 -0.14 -0.04 1.46 1.33 1ugvA6 LYS 54 HG3 0.01 -0.02 0.09 -0.04 1.46 1.50 1ugvA6 LYS 54 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 1ugvA6 LYS 54 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 1ugvA6 LYS 54 HE2 0.05 0.00 0.03 -0.04 2.99 3.03 1ugvA6 LYS 54 HE3 0.05 -0.02 -0.06 -0.04 2.99 2.91 1ugvA6 THR 55 H 0.01 0.18 0.11 -0.55 8.28 8.03 1ugvA6 THR 55 HA 0.02 0.36 1.09 -0.75 4.39 5.10 1ugvA6 THR 55 HB 0.01 -0.05 0.06 -0.04 4.32 4.31 1ugvA6 THR 55 HG23 0.03 0.02 -0.17 -0.04 1.22 1.06 1ugvA6 GLY 56 H 0.02 0.42 0.28 -0.55 8.43 8.62 1ugvA6 GLY 56 HA2 0.00 0.02 0.51 -0.51 4.01 4.04 1ugvA6 GLY 56 HA3 0.02 0.24 0.34 -0.51 4.01 4.11 1ugvA6 LEU 57 H -0.01 0.38 -0.04 -0.55 8.37 8.16 1ugvA6 LEU 57 HA 0.10 0.28 0.83 -0.75 4.35 4.80 1ugvA6 LEU 57 HB2 -0.18 -0.10 -0.06 -0.04 1.64 1.26 1ugvA6 LEU 57 HB3 -0.08 -0.01 -0.01 -0.04 1.64 1.50 1ugvA6 LEU 57 HG -0.06 0.02 -0.10 -0.04 1.64 1.46 1ugvA6 LEU 57 HD13 -0.25 -0.01 -0.06 -0.04 0.93 0.56 1ugvA6 LEU 57 HD23 0.04 0.01 -0.13 -0.04 0.89 0.77 1ugvA6 ILE 58 H 0.29 0.69 0.41 -0.55 8.25 9.10 1ugvA6 ILE 58 HA 0.35 0.19 0.87 -0.75 4.18 4.84 1ugvA6 ILE 58 HB -0.13 -0.10 -0.12 -0.04 1.89 1.50 1ugvA6 ILE 58 HG12 0.10 0.06 -0.20 -0.04 1.49 1.41 1ugvA6 ILE 58 HG13 0.03 0.01 -0.92 -0.04 1.21 0.29 1ugvA6 ILE 58 HG23 -0.24 0.02 -0.21 -0.04 0.93 0.46 1ugvA6 ILE 58 HD13 -0.58 -0.02 -0.22 -0.04 0.88 0.02 1ugvA6 PRO 59 HA -0.89 0.20 0.69 -0.51 4.44 3.93 1ugvA6 PRO 59 HB2 -0.23 -0.03 -0.03 -0.04 2.28 1.95 1ugvA6 PRO 59 HB3 -0.66 0.09 0.07 -0.04 2.02 1.48 1ugvA6 PRO 59 HG2 0.13 0.05 0.06 -0.04 2.03 2.23 1ugvA6 PRO 59 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 1ugvA6 PRO 59 HD2 0.44 0.13 0.13 -0.04 3.68 4.35 1ugvA6 PRO 59 HD3 0.43 0.18 0.20 -0.04 3.65 4.42 1ugvA6 GLU 60 H -0.32 0.57 0.27 -0.55 8.60 8.57 1ugvA6 GLU 60 HA -0.02 0.03 0.28 -0.75 4.29 3.83 1ugvA6 GLU 60 HB2 0.02 -0.03 -0.10 -0.04 2.09 1.94 1ugvA6 GLU 60 HB3 -0.12 0.11 0.01 -0.04 1.99 1.95 1ugvA6 GLU 60 HG2 0.00 0.04 -0.21 -0.04 2.34 2.13 1ugvA6 GLU 60 HG3 0.09 -0.01 0.07 -0.04 2.34 2.45 1ugvA6 ASN 61 H -0.17 0.08 -0.44 -0.55 8.53 7.46 1ugvA6 ASN 61 HA 0.05 0.20 0.63 -0.75 4.76 4.88 1ugvA6 ASN 61 HB2 0.02 0.03 0.17 -0.04 2.88 3.06 1ugvA6 ASN 61 HB3 -0.08 -0.00 0.07 -0.04 2.79 2.73 1ugvA6 ASN 61 HD21 0.12 0.02 0.02 -0.04 7.03 7.15 1ugvA6 ASN 61 HD22 -0.07 -0.01 -0.08 -0.04 7.74 7.54 1ugvA6 TYR 62 H 0.15 0.34 -0.59 -0.55 8.29 7.64 1ugvA6 TYR 62 HA 0.29 0.13 0.76 -0.75 4.56 4.99 1ugvA6 TYR 62 HB2 0.08 -0.07 -0.07 -0.04 3.06 2.96 1ugvA6 TYR 62 HB3 0.30 -0.01 0.08 -0.04 2.98 3.30 1ugvA6 TYR 62 HD2 0.19 0.15 -0.10 -0.04 7.15 7.34 1ugvA6 TYR 62 HE2 -0.04 0.04 -0.51 -0.04 6.85 6.29 1ugvA6 VAL 63 H 0.09 0.29 0.00 -0.55 8.24 8.08 1ugvA6 VAL 63 HA 0.02 0.22 0.85 -0.75 4.13 4.48 1ugvA6 VAL 63 HB -0.22 -0.13 -0.11 -0.04 2.12 1.61 1ugvA6 VAL 63 HG13 -0.28 0.04 -0.37 -0.04 0.97 0.32 1ugvA6 VAL 63 HG23 -0.10 0.06 -0.13 -0.04 0.95 0.75 1ugvA6 GLU 64 H -0.06 0.05 0.04 -0.55 8.60 8.07 1ugvA6 GLU 64 HA 0.08 0.12 0.71 -0.75 4.29 4.44 1ugvA6 GLU 64 HB2 0.00 0.07 -0.03 -0.04 2.09 2.09 1ugvA6 GLU 64 HB3 -0.02 0.05 0.00 -0.04 1.99 1.98 1ugvA6 GLU 64 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 1ugvA6 GLU 64 HG3 0.05 0.17 -0.18 -0.04 2.34 2.35 1ugvA6 PHE 65 H 0.28 0.11 0.06 -0.55 8.34 8.24 1ugvA6 PHE 65 HA 0.02 0.02 0.57 -0.75 4.62 4.47 1ugvA6 PHE 65 HB2 0.01 -0.03 0.11 -0.04 3.15 3.20 1ugvA6 PHE 65 HB3 0.02 0.15 0.03 -0.04 3.06 3.21 1ugvA6 PHE 65 HD2 0.02 0.04 -0.00 -0.04 7.28 7.30 1ugvA6 PHE 65 HE2 0.02 0.03 -0.17 -0.04 7.38 7.22 1ugvA6 PHE 65 HZ 0.02 -0.04 -0.21 -0.04 7.32 7.05 1ugvA6 LEU 66 H 0.10 0.48 0.41 -0.55 8.37 8.82 1ugvA6 LEU 66 HA 0.06 0.20 0.86 -0.75 4.35 4.71 1ugvA6 LEU 66 HB2 0.04 -0.04 0.02 -0.04 1.64 1.62 1ugvA6 LEU 66 HB3 0.02 -0.01 0.12 -0.04 1.64 1.74 1ugvA6 LEU 66 HG 0.01 0.05 -0.09 -0.04 1.64 1.57 1ugvA6 LEU 66 HD13 -0.01 -0.02 -0.36 -0.04 0.93 0.50 1ugvA6 LEU 66 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 1ugvA6 SER 67 H 0.03 0.31 0.22 -0.55 8.46 8.48 1ugvA6 SER 67 HA 0.04 0.05 0.47 -0.75 4.49 4.30 1ugvA6 SER 67 HB2 0.02 0.04 0.07 -0.04 3.95 4.05 1ugvA6 SER 67 HB3 0.05 0.14 0.01 -0.04 3.93 4.09 1ugvA6 GLY 68 H 0.02 0.14 0.14 -0.55 8.43 8.19 1ugvA6 GLY 68 HA2 0.01 0.19 0.80 -0.51 4.01 4.50 1ugvA6 GLY 68 HA3 0.01 0.03 0.27 -0.51 4.01 3.82 1ugvA6 PRO 69 HA 0.00 0.07 0.56 -0.51 4.44 4.56 1ugvA6 PRO 69 HB2 0.00 0.01 0.03 -0.04 2.28 2.28 1ugvA6 PRO 69 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1ugvA6 PRO 69 HG2 0.00 0.02 0.13 -0.04 2.03 2.15 1ugvA6 PRO 69 HG3 0.00 0.04 0.10 -0.04 2.03 2.14 1ugvA6 PRO 69 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 1ugvA6 PRO 69 HD3 0.01 0.18 0.26 -0.04 3.65 4.05 1ugvA6 SER 70 H 0.00 0.29 0.21 -0.55 8.46 8.41 1ugvA6 SER 70 HA 0.00 0.07 0.59 -0.75 4.49 4.39 1ugvA6 SER 70 HB2 0.00 0.02 -0.15 -0.04 3.95 3.78 1ugvA6 SER 70 HB3 -0.00 0.04 -0.09 -0.04 3.93 3.84 1ugvA6 SER 71 H -0.00 0.16 0.14 -0.55 8.46 8.22 1ugvA6 SER 71 HA -0.00 0.21 0.89 -0.75 4.49 4.83 1ugvA6 SER 71 HB2 -0.00 0.00 0.06 -0.04 3.95 3.96 1ugvA6 SER 71 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.87 1ugvA6 GLY 72 H -0.00 0.16 0.07 -0.55 8.43 8.11 1ugvA6 GLY 72 HA2 -0.00 0.13 0.19 -0.51 4.01 3.82 1ugvA6 GLY 72 HA3 -0.00 0.05 0.20 -0.51 4.01 3.74