============================================================================= 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 2.724 -11.119 9.262 -99.200 -91.000 TYR 17 0.840 -0.570 0.315 -10.912 -99.200 -91.000 HIS 23 0.900 -7.097 10.653 4.124 -99.200 -91.000 PHE 29 1.000 2.044 2.055 -0.888 -99.200 -91.000 PHE 35 1.000 2.062 -1.743 1.290 -99.200 -91.000 HIS 39 0.900 -7.053 -5.143 8.646 -99.200 -91.000 TRP 46 1.040 -9.467 3.715 0.978 -99.200 -91.000 TRP6 46 1.020 -7.441 4.582 0.167 -99.200 -91.000 TYR 62 0.840 -1.630 3.333 -6.659 -99.200 -91.000 PHE 65 1.000 -4.616 -8.866 -0.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugvA12 GLY 1 HA2 0.00 -0.05 0.07 -0.51 4.01 3.52 1ugvA12 GLY 1 HA3 0.00 -0.11 0.19 -0.51 4.01 3.57 1ugvA12 SER 2 H 0.00 0.03 0.05 -0.55 8.46 8.00 1ugvA12 SER 2 HA 0.00 -0.06 0.38 -0.75 4.49 4.06 1ugvA12 SER 2 HB2 0.00 -0.02 -0.24 -0.04 3.95 3.66 1ugvA12 SER 2 HB3 0.00 0.06 0.14 -0.04 3.93 4.10 1ugvA12 SER 3 H 0.00 0.00 0.02 -0.55 8.46 7.94 1ugvA12 SER 3 HA 0.00 0.13 0.40 -0.75 4.49 4.26 1ugvA12 SER 3 HB2 0.00 -0.05 0.10 -0.04 3.95 3.96 1ugvA12 SER 3 HB3 0.00 0.00 -0.02 -0.04 3.93 3.87 1ugvA12 GLY 4 H 0.00 0.18 0.06 -0.55 8.43 8.13 1ugvA12 GLY 4 HA2 0.00 0.03 0.53 -0.51 4.01 4.06 1ugvA12 GLY 4 HA3 0.00 0.07 0.32 -0.51 4.01 3.89 1ugvA12 SER 5 H 0.00 0.29 0.12 -0.55 8.46 8.33 1ugvA12 SER 5 HA 0.00 0.12 0.62 -0.75 4.49 4.47 1ugvA12 SER 5 HB2 0.00 0.04 0.06 -0.04 3.95 4.01 1ugvA12 SER 5 HB3 0.00 0.08 -0.19 -0.04 3.93 3.79 1ugvA12 SER 6 H 0.01 0.21 0.16 -0.55 8.46 8.28 1ugvA12 SER 6 HA 0.01 0.21 1.03 -0.75 4.49 4.98 1ugvA12 SER 6 HB2 0.02 0.10 0.01 -0.04 3.95 4.03 1ugvA12 SER 6 HB3 0.01 -0.03 -0.08 -0.04 3.93 3.79 1ugvA12 GLY 7 H 0.00 0.20 0.14 -0.55 8.43 8.23 1ugvA12 GLY 7 HA2 -0.01 0.07 0.86 -0.51 4.01 4.43 1ugvA12 GLY 7 HA3 -0.00 0.00 0.34 -0.51 4.01 3.84 1ugvA12 THR 8 H -0.02 0.08 0.10 -0.55 8.28 7.90 1ugvA12 THR 8 HA -0.04 -0.02 0.41 -0.75 4.39 3.99 1ugvA12 THR 8 HB -0.02 0.21 0.06 -0.04 4.32 4.54 1ugvA12 THR 8 HG23 -0.04 0.01 0.03 -0.04 1.22 1.18 1ugvA12 PRO 9 HA -0.04 0.09 0.44 -0.51 4.44 4.43 1ugvA12 PRO 9 HB2 -0.70 -0.09 0.19 -0.04 2.28 1.64 1ugvA12 PRO 9 HB3 -0.19 0.01 0.12 -0.04 2.02 1.92 1ugvA12 PRO 9 HG2 -0.30 0.08 0.05 -0.04 2.03 1.82 1ugvA12 PRO 9 HG3 -0.18 0.01 0.07 -0.04 2.03 1.89 1ugvA12 PRO 9 HD2 -0.10 0.12 0.16 -0.04 3.68 3.82 1ugvA12 PRO 9 HD3 -0.08 0.05 0.19 -0.04 3.65 3.77 1ugvA12 PHE 10 H -0.36 0.00 0.13 -0.55 8.34 7.57 1ugvA12 PHE 10 HA 0.04 0.18 0.51 -0.75 4.62 4.60 1ugvA12 PHE 10 HB2 0.07 -0.09 0.29 -0.04 3.15 3.38 1ugvA12 PHE 10 HB3 0.05 0.05 0.16 -0.04 3.06 3.27 1ugvA12 PHE 10 HD2 0.04 0.15 -0.03 -0.04 7.28 7.40 1ugvA12 PHE 10 HE2 0.03 0.02 0.00 -0.04 7.38 7.39 1ugvA12 PHE 10 HZ 0.02 0.02 0.00 -0.04 7.32 7.33 1ugvA12 ARG 11 H 0.36 0.13 0.26 -0.55 8.46 8.66 1ugvA12 ARG 11 HA 0.13 0.28 1.03 -0.75 4.34 5.02 1ugvA12 ARG 11 HB2 0.22 0.06 0.13 -0.04 1.90 2.26 1ugvA12 ARG 11 HB3 0.30 0.01 0.02 -0.04 1.80 2.09 1ugvA12 ARG 11 HG2 0.16 0.05 0.09 -0.04 1.67 1.93 1ugvA12 ARG 11 HG3 0.09 0.07 0.06 -0.04 1.67 1.85 1ugvA12 ARG 11 HD2 0.10 -0.01 -0.03 -0.04 3.22 3.24 1ugvA12 ARG 11 HD3 0.05 -0.02 0.01 -0.04 3.22 3.22 1ugvA12 LYS 12 H 0.17 0.28 0.24 -0.55 8.42 8.55 1ugvA12 LYS 12 HA 0.16 0.23 0.93 -0.75 4.32 4.88 1ugvA12 LYS 12 HB2 0.10 -0.05 0.04 -0.04 1.87 1.92 1ugvA12 LYS 12 HB3 0.09 0.06 0.07 -0.04 1.79 1.97 1ugvA12 LYS 12 HG2 0.23 0.15 0.13 -0.04 1.46 1.92 1ugvA12 LYS 12 HG3 0.38 -0.09 -0.51 -0.04 1.46 1.20 1ugvA12 LYS 12 HD2 0.11 0.02 -0.07 -0.04 1.69 1.71 1ugvA12 LYS 12 HD3 0.27 -0.03 -0.07 -0.04 1.68 1.81 1ugvA12 LYS 12 HE2 0.05 -0.03 -0.10 -0.04 2.99 2.87 1ugvA12 LYS 12 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.94 1ugvA12 ALA 13 H 0.08 0.33 0.24 -0.55 8.40 8.51 1ugvA12 ALA 13 HA -0.09 0.15 0.82 -0.75 4.34 4.46 1ugvA12 ALA 13 HB3 -0.42 0.00 -0.15 -0.04 1.41 0.81 1ugvA12 LYS 14 H -0.04 0.23 -0.07 -0.55 8.42 7.98 1ugvA12 LYS 14 HA -0.07 0.41 1.01 -0.75 4.32 4.91 1ugvA12 LYS 14 HB2 -0.04 -0.03 -0.14 -0.04 1.87 1.62 1ugvA12 LYS 14 HB3 -0.03 0.10 0.03 -0.04 1.79 1.85 1ugvA12 LYS 14 HG2 -0.06 0.04 -0.30 -0.04 1.46 1.09 1ugvA12 LYS 14 HG3 -0.06 0.11 -0.10 -0.04 1.46 1.37 1ugvA12 LYS 14 HD2 -0.05 -0.06 -0.22 -0.04 1.69 1.32 1ugvA12 LYS 14 HD3 -0.07 0.07 -0.16 -0.04 1.68 1.48 1ugvA12 LYS 14 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.85 1ugvA12 LYS 14 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.84 1ugvA12 ALA 15 H -0.09 0.78 0.14 -0.55 8.40 8.68 1ugvA12 ALA 15 HA 0.17 0.23 0.67 -0.75 4.34 4.66 1ugvA12 ALA 15 HB3 0.16 -0.00 -0.02 -0.04 1.41 1.51 1ugvA12 LEU 16 H 0.03 0.60 -0.06 -0.55 8.37 8.40 1ugvA12 LEU 16 HA -0.28 0.12 0.54 -0.75 4.35 3.98 1ugvA12 LEU 16 HB2 -0.12 -0.04 -0.07 -0.04 1.64 1.37 1ugvA12 LEU 16 HB3 -0.81 -0.01 -0.07 -0.04 1.64 0.71 1ugvA12 LEU 16 HG -0.04 -0.07 -0.55 -0.04 1.64 0.94 1ugvA12 LEU 16 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.83 1ugvA12 LEU 16 HD23 -0.13 -0.00 -0.14 -0.04 0.89 0.58 1ugvA12 TYR 17 H -0.22 0.23 0.10 -0.55 8.29 7.85 1ugvA12 TYR 17 HA -0.13 0.14 0.90 -0.75 4.56 4.70 1ugvA12 TYR 17 HB2 -1.72 0.02 0.02 -0.04 3.06 1.34 1ugvA12 TYR 17 HB3 -0.30 0.04 0.04 -0.04 2.98 2.72 1ugvA12 TYR 17 HD2 -0.41 -0.02 0.02 -0.04 7.15 6.70 1ugvA12 TYR 17 HE2 -0.09 0.02 -0.04 -0.04 6.85 6.70 1ugvA12 ALA 18 H 0.10 0.10 0.14 -0.55 8.40 8.20 1ugvA12 ALA 18 HA 0.19 0.09 0.42 -0.75 4.34 4.28 1ugvA12 ALA 18 HB3 0.08 -0.03 0.18 -0.04 1.41 1.60 1ugvA12 CYS 19 H -0.15 0.48 0.37 -0.55 8.50 8.65 1ugvA12 CYS 19 HA 0.05 0.16 0.98 -0.75 4.58 5.02 1ugvA12 CYS 19 HB2 0.03 0.11 -0.01 -0.04 2.97 3.07 1ugvA12 CYS 19 HB3 -0.46 -0.01 0.08 -0.04 2.97 2.54 1ugvA12 LYS 20 H -0.06 0.20 0.08 -0.55 8.42 8.10 1ugvA12 LYS 20 HA -0.07 0.10 0.87 -0.75 4.32 4.47 1ugvA12 LYS 20 HB2 -0.01 -0.01 -0.01 -0.04 1.87 1.80 1ugvA12 LYS 20 HB3 -0.02 0.00 0.11 -0.04 1.79 1.85 1ugvA12 LYS 20 HG2 -0.02 0.08 -0.11 -0.04 1.46 1.37 1ugvA12 LYS 20 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1ugvA12 LYS 20 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 1ugvA12 LYS 20 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 1ugvA12 LYS 20 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.88 1ugvA12 LYS 20 HE3 -0.01 0.20 -0.10 -0.04 2.99 3.04 1ugvA12 ALA 21 H -0.07 0.12 0.05 -0.55 8.40 7.96 1ugvA12 ALA 21 HA -0.03 -0.04 0.20 -0.75 4.34 3.72 1ugvA12 ALA 21 HB3 0.00 0.00 -0.31 -0.04 1.41 1.06 1ugvA12 GLU 22 H 0.00 0.03 0.17 -0.55 8.60 8.26 1ugvA12 GLU 22 HA 0.00 0.26 0.94 -0.75 4.29 4.74 1ugvA12 GLU 22 HB2 0.00 -0.02 0.12 -0.04 2.09 2.14 1ugvA12 GLU 22 HB3 0.01 -0.04 0.21 -0.04 1.99 2.13 1ugvA12 GLU 22 HG2 -0.01 0.13 -0.16 -0.04 2.34 2.26 1ugvA12 GLU 22 HG3 -0.01 -0.02 -0.00 -0.04 2.34 2.27 1ugvA12 HIS 23 H 0.05 -0.00 -0.09 -0.55 8.41 7.82 1ugvA12 HIS 23 HA -0.07 0.31 0.92 -0.75 4.63 5.03 1ugvA12 HIS 23 HB2 -0.14 0.03 -0.04 -0.04 3.26 3.06 1ugvA12 HIS 23 HB3 -0.15 -0.12 0.03 -0.04 3.20 2.92 1ugvA12 HIS 23 HD2 -0.09 0.12 0.04 -0.04 6.97 7.00 1ugvA12 HIS 23 HE1 -0.19 0.06 0.01 -0.04 7.75 7.58 1ugvA12 ASP 24 H -0.72 0.05 0.17 -0.55 8.40 7.36 1ugvA12 ASP 24 HA -0.12 0.30 0.93 -0.75 4.63 4.98 1ugvA12 ASP 24 HB2 -0.38 -0.02 0.06 -0.04 2.71 2.33 1ugvA12 ASP 24 HB3 -0.22 0.02 -0.03 -0.04 2.70 2.43 1ugvA12 SER 25 H 0.02 -0.08 0.07 -0.55 8.46 7.92 1ugvA12 SER 25 HA -0.03 0.36 0.97 -0.75 4.49 5.04 1ugvA12 SER 25 HB2 -0.02 -0.06 0.04 -0.04 3.95 3.87 1ugvA12 SER 25 HB3 -0.04 -0.04 0.22 -0.04 3.93 4.04 1ugvA12 GLU 26 H 0.01 0.14 -0.27 -0.55 8.60 7.93 1ugvA12 GLU 26 HA -0.03 0.23 1.06 -0.75 4.29 4.79 1ugvA12 GLU 26 HB2 0.03 -0.20 -0.01 -0.04 2.09 1.87 1ugvA12 GLU 26 HB3 0.01 0.10 0.06 -0.04 1.99 2.11 1ugvA12 GLU 26 HG2 -0.27 0.14 -0.02 -0.04 2.34 2.15 1ugvA12 GLU 26 HG3 -0.29 -0.11 -0.11 -0.04 2.34 1.79 1ugvA12 LEU 27 H 0.12 0.36 0.24 -0.55 8.37 8.54 1ugvA12 LEU 27 HA 0.11 0.21 0.90 -0.75 4.35 4.82 1ugvA12 LEU 27 HB2 0.40 -0.01 -0.09 -0.04 1.64 1.90 1ugvA12 LEU 27 HB3 0.31 0.05 -0.05 -0.04 1.64 1.90 1ugvA12 LEU 27 HG 0.09 -0.13 -0.48 -0.04 1.64 1.08 1ugvA12 LEU 27 HD13 0.09 -0.02 -0.23 -0.04 0.93 0.73 1ugvA12 LEU 27 HD23 0.08 0.05 -0.43 -0.04 0.89 0.55 1ugvA12 SER 28 H 0.13 0.24 0.16 -0.55 8.46 8.44 1ugvA12 SER 28 HA -0.19 0.26 1.11 -0.75 4.49 4.91 1ugvA12 SER 28 HB2 -0.03 0.07 0.18 -0.04 3.95 4.13 1ugvA12 SER 28 HB3 -0.01 -0.05 0.10 -0.04 3.93 3.93 1ugvA12 PHE 29 H -0.43 0.58 0.39 -0.55 8.34 8.32 1ugvA12 PHE 29 HA 0.04 0.09 0.53 -0.75 4.62 4.52 1ugvA12 PHE 29 HB2 -0.02 -0.00 0.08 -0.04 3.15 3.16 1ugvA12 PHE 29 HB3 0.07 0.12 -0.14 -0.04 3.06 3.07 1ugvA12 PHE 29 HD2 0.27 0.04 -0.51 -0.04 7.28 7.04 1ugvA12 PHE 29 HE2 0.28 0.06 -0.07 -0.04 7.38 7.61 1ugvA12 PHE 29 HZ 0.21 -0.02 -0.03 -0.04 7.32 7.44 1ugvA12 THR 30 H 0.19 0.14 0.14 -0.55 8.28 8.21 1ugvA12 THR 30 HA 0.13 0.10 0.92 -0.75 4.39 4.79 1ugvA12 THR 30 HB 0.05 0.01 0.12 -0.04 4.32 4.46 1ugvA12 THR 30 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 1ugvA12 ALA 31 H 0.07 0.08 0.10 -0.55 8.40 8.10 1ugvA12 ALA 31 HA 0.06 0.07 -0.03 -0.75 4.34 3.67 1ugvA12 ALA 31 HB3 -0.05 0.05 -0.03 -0.04 1.41 1.34 1ugvA12 GLY 32 H -0.03 0.77 0.18 -0.55 8.43 8.80 1ugvA12 GLY 32 HA2 -0.06 0.03 0.30 -0.51 4.01 3.78 1ugvA12 GLY 32 HA3 -0.05 0.13 0.72 -0.51 4.01 4.31 1ugvA12 THR 33 H -0.05 0.39 -0.26 -0.55 8.28 7.82 1ugvA12 THR 33 HA -0.18 0.01 0.43 -0.75 4.39 3.89 1ugvA12 THR 33 HB -0.17 0.12 0.15 -0.04 4.32 4.38 1ugvA12 THR 33 HG23 -0.56 -0.01 -0.08 -0.04 1.22 0.53 1ugvA12 VAL 34 H -0.25 0.11 0.26 -0.55 8.24 7.80 1ugvA12 VAL 34 HA -0.23 0.33 1.05 -0.75 4.13 4.52 1ugvA12 VAL 34 HB -0.11 -0.06 0.14 -0.04 2.12 2.05 1ugvA12 VAL 34 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 1ugvA12 VAL 34 HG23 -0.07 0.05 -0.05 -0.04 0.95 0.83 1ugvA12 PHE 35 H 0.04 0.73 0.38 -0.55 8.34 8.93 1ugvA12 PHE 35 HA -0.09 0.17 0.87 -0.75 4.62 4.82 1ugvA12 PHE 35 HB2 -0.15 -0.15 -0.01 -0.04 3.15 2.80 1ugvA12 PHE 35 HB3 -0.12 0.02 -0.15 -0.04 3.06 2.77 1ugvA12 PHE 35 HD2 -0.21 0.02 -0.28 -0.04 7.28 6.77 1ugvA12 PHE 35 HE2 -0.48 -0.00 -0.24 -0.04 7.38 6.62 1ugvA12 PHE 35 HZ -3.84 0.02 -0.18 -0.04 7.32 3.28 1ugvA12 ASP 36 H 0.06 0.39 0.17 -0.55 8.40 8.48 1ugvA12 ASP 36 HA 0.10 0.11 0.74 -0.75 4.63 4.83 1ugvA12 ASP 36 HB2 -0.04 0.25 0.27 -0.04 2.71 3.14 1ugvA12 ASP 36 HB3 -0.24 0.01 -0.00 -0.04 2.70 2.43 1ugvA12 ASN 37 H -0.19 0.11 0.16 -0.55 8.53 8.06 1ugvA12 ASN 37 HA 0.07 -0.01 0.52 -0.75 4.76 4.58 1ugvA12 ASN 37 HB2 -0.79 -0.07 -0.05 -0.04 2.88 1.93 1ugvA12 ASN 37 HB3 -0.18 0.07 0.17 -0.04 2.79 2.81 1ugvA12 ASN 37 HD21 0.09 0.07 -0.31 -0.04 7.03 6.85 1ugvA12 ASN 37 HD22 0.10 0.01 -0.07 -0.04 7.74 7.73 1ugvA12 VAL 38 H 0.17 0.37 0.04 -0.55 8.24 8.28 1ugvA12 VAL 38 HA -0.02 0.20 0.74 -0.75 4.13 4.30 1ugvA12 VAL 38 HB 0.06 -0.03 -0.28 -0.04 2.12 1.82 1ugvA12 VAL 38 HG13 -0.26 -0.01 -0.29 -0.04 0.97 0.37 1ugvA12 VAL 38 HG23 -0.02 -0.02 -0.36 -0.04 0.95 0.50 1ugvA12 HIS 39 H -0.09 0.25 0.05 -0.55 8.41 8.08 1ugvA12 HIS 39 HA 0.16 0.12 0.53 -0.75 4.63 4.68 1ugvA12 HIS 39 HB2 0.07 0.02 0.12 -0.04 3.26 3.43 1ugvA12 HIS 39 HB3 0.07 0.00 -0.39 -0.04 3.20 2.84 1ugvA12 HIS 39 HD2 0.02 0.02 -0.07 -0.04 6.97 6.90 1ugvA12 HIS 39 HE1 0.03 -0.03 -0.16 -0.04 7.75 7.55 1ugvA12 PRO 40 HA 0.10 -0.01 0.66 -0.51 4.44 4.68 1ugvA12 PRO 40 HB2 0.13 0.15 0.10 -0.04 2.28 2.62 1ugvA12 PRO 40 HB3 0.12 -0.04 0.10 -0.04 2.02 2.16 1ugvA12 PRO 40 HG2 0.14 0.06 0.14 -0.04 2.03 2.33 1ugvA12 PRO 40 HG3 0.11 0.02 0.09 -0.04 2.03 2.21 1ugvA12 PRO 40 HD2 0.32 0.13 0.19 -0.04 3.68 4.29 1ugvA12 PRO 40 HD3 0.22 0.11 0.20 -0.04 3.65 4.14 1ugvA12 SER 41 H 0.02 0.34 0.63 -0.55 8.46 8.90 1ugvA12 SER 41 HA 0.06 0.05 0.37 -0.75 4.49 4.22 1ugvA12 SER 41 HB2 0.00 -0.08 -0.40 -0.04 3.95 3.43 1ugvA12 SER 41 HB3 0.12 -0.02 -0.04 -0.04 3.93 3.94 1ugvA12 GLN 42 H 0.08 0.08 0.15 -0.55 8.47 8.23 1ugvA12 GLN 42 HA 0.08 0.14 0.41 -0.75 4.36 4.24 1ugvA12 GLN 42 HB2 0.05 -0.04 0.14 -0.04 2.15 2.25 1ugvA12 GLN 42 HB3 0.04 0.00 -0.03 -0.04 2.02 1.98 1ugvA12 GLN 42 HG2 0.06 0.02 0.04 -0.04 2.40 2.48 1ugvA12 GLN 42 HG3 0.03 -0.02 0.03 -0.04 2.39 2.40 1ugvA12 GLN 42 HE21 0.04 0.00 0.01 -0.04 6.97 6.98 1ugvA12 GLN 42 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 1ugvA12 GLU 43 H 0.08 -0.07 -0.35 -0.55 8.60 7.72 1ugvA12 GLU 43 HA 0.09 0.17 0.61 -0.75 4.29 4.41 1ugvA12 GLU 43 HB2 0.06 -0.09 -0.03 -0.04 2.09 2.00 1ugvA12 GLU 43 HB3 0.23 0.11 -0.09 -0.04 1.99 2.20 1ugvA12 GLU 43 HG2 -0.22 -0.03 -0.04 -0.04 2.34 2.01 1ugvA12 GLU 43 HG3 -0.03 0.06 -0.01 -0.04 2.34 2.31 1ugvA12 PRO 44 HA 0.09 0.08 0.55 -0.51 4.44 4.66 1ugvA12 PRO 44 HB2 0.06 0.02 0.00 -0.04 2.28 2.32 1ugvA12 PRO 44 HB3 0.06 0.05 0.09 -0.04 2.02 2.18 1ugvA12 PRO 44 HG2 0.12 0.02 0.10 -0.04 2.03 2.22 1ugvA12 PRO 44 HG3 0.08 0.06 0.09 -0.04 2.03 2.21 1ugvA12 PRO 44 HD2 0.20 0.05 0.16 -0.04 3.68 4.06 1ugvA12 PRO 44 HD3 0.10 0.19 0.23 -0.04 3.65 4.13 1ugvA12 GLY 45 H 0.03 0.18 0.19 -0.55 8.43 8.28 1ugvA12 GLY 45 HA2 -0.09 0.00 0.32 -0.51 4.01 3.73 1ugvA12 GLY 45 HA3 -0.21 0.07 0.44 -0.51 4.01 3.81 1ugvA12 TRP 46 H 0.13 0.38 -0.18 -0.55 7.97 7.76 1ugvA12 TRP 46 HA -0.04 0.16 0.96 -0.75 4.62 4.94 1ugvA12 TRP 46 HB2 -0.03 -0.02 -0.23 -0.04 3.23 2.92 1ugvA12 TRP 46 HB3 -0.05 -0.04 -0.08 -0.04 3.23 3.02 1ugvA12 TRP 46 HD1 -0.04 0.10 -0.33 -0.04 7.22 6.91 1ugvA12 TRP 46 HE1 -0.08 -0.01 -0.06 -0.04 10.20 10.01 1ugvA12 TRP 46 HE3 -0.07 0.05 -0.55 -0.04 7.59 6.98 1ugvA12 TRP 46 HZ2 -0.14 0.01 -0.04 -0.04 7.44 7.23 1ugvA12 TRP 46 HZ3 -0.08 0.01 -0.20 -0.04 7.13 6.82 1ugvA12 TRP 46 HH2 -0.16 -0.00 -0.06 -0.04 7.19 6.94 1ugvA12 LEU 47 H 0.09 0.86 0.33 -0.55 8.37 9.11 1ugvA12 LEU 47 HA -0.02 0.06 1.03 -0.75 4.35 4.66 1ugvA12 LEU 47 HB2 -0.16 -0.04 -0.06 -0.04 1.64 1.34 1ugvA12 LEU 47 HB3 -0.13 0.04 -0.04 -0.04 1.64 1.46 1ugvA12 LEU 47 HG -0.03 -0.09 -0.16 -0.04 1.64 1.32 1ugvA12 LEU 47 HD13 -0.21 0.01 -0.16 -0.04 0.93 0.52 1ugvA12 LEU 47 HD23 0.15 0.01 -0.23 -0.04 0.89 0.78 1ugvA12 GLU 48 H -0.37 0.93 0.34 -0.55 8.60 8.96 1ugvA12 GLU 48 HA -0.14 0.36 1.22 -0.75 4.29 4.98 1ugvA12 GLU 48 HB2 -0.21 -0.17 0.02 -0.04 2.09 1.69 1ugvA12 GLU 48 HB3 -0.80 0.01 0.10 -0.04 1.99 1.25 1ugvA12 GLU 48 HG2 -0.04 0.01 -0.08 -0.04 2.34 2.19 1ugvA12 GLU 48 HG3 -0.06 0.29 0.06 -0.04 2.34 2.58 1ugvA12 GLY 49 H -0.14 0.20 0.10 -0.55 8.43 8.04 1ugvA12 GLY 49 HA2 -0.06 0.59 1.06 -0.51 4.01 5.09 1ugvA12 GLY 49 HA3 -0.09 -0.12 0.23 -0.51 4.01 3.52 1ugvA12 THR 50 H -0.00 0.72 0.20 -0.55 8.28 8.65 1ugvA12 THR 50 HA 0.02 0.21 0.83 -0.75 4.39 4.70 1ugvA12 THR 50 HB -0.08 0.01 0.07 -0.04 4.32 4.28 1ugvA12 THR 50 HG23 -0.02 -0.04 -0.31 -0.04 1.22 0.81 1ugvA12 LEU 51 H 0.09 0.86 0.21 -0.55 8.37 8.99 1ugvA12 LEU 51 HA 0.05 0.05 0.95 -0.75 4.35 4.65 1ugvA12 LEU 51 HB2 0.35 -0.07 -0.07 -0.04 1.64 1.81 1ugvA12 LEU 51 HB3 0.18 0.09 0.08 -0.04 1.64 1.95 1ugvA12 LEU 51 HG 0.02 -0.00 -0.07 -0.04 1.64 1.55 1ugvA12 LEU 51 HD13 -0.34 -0.03 -0.05 -0.04 0.93 0.47 1ugvA12 LEU 51 HD23 0.23 -0.01 -0.07 -0.04 0.89 1.00 1ugvA12 ASN 52 H -0.00 0.16 0.17 -0.55 8.53 8.32 1ugvA12 ASN 52 HA 0.00 0.01 0.37 -0.75 4.76 4.40 1ugvA12 ASN 52 HB2 0.01 0.03 0.15 -0.04 2.88 3.03 1ugvA12 ASN 52 HB3 0.01 -0.01 0.07 -0.04 2.79 2.82 1ugvA12 ASN 52 HD21 0.03 -0.04 -0.13 -0.04 7.03 6.85 1ugvA12 ASN 52 HD22 0.08 0.05 -0.12 -0.04 7.74 7.71 1ugvA12 GLY 53 H 0.00 0.08 -0.16 -0.55 8.43 7.80 1ugvA12 GLY 53 HA2 -0.00 -0.02 0.17 -0.51 4.01 3.65 1ugvA12 GLY 53 HA3 0.01 0.03 0.29 -0.51 4.01 3.82 1ugvA12 LYS 54 H 0.03 0.21 -1.13 -0.55 8.42 6.97 1ugvA12 LYS 54 HA 0.02 0.08 0.94 -0.75 4.32 4.60 1ugvA12 LYS 54 HB2 0.03 0.11 -0.02 -0.04 1.87 1.95 1ugvA12 LYS 54 HB3 0.05 0.03 0.15 -0.04 1.79 1.98 1ugvA12 LYS 54 HG2 0.04 0.03 -0.13 -0.04 1.46 1.35 1ugvA12 LYS 54 HG3 0.02 -0.02 0.10 -0.04 1.46 1.52 1ugvA12 LYS 54 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 1ugvA12 LYS 54 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 1ugvA12 LYS 54 HE2 0.05 -0.05 0.02 -0.04 2.99 2.96 1ugvA12 LYS 54 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.97 1ugvA12 THR 55 H 0.02 0.17 0.11 -0.55 8.28 8.03 1ugvA12 THR 55 HA 0.02 0.25 1.03 -0.75 4.39 4.94 1ugvA12 THR 55 HB 0.01 -0.03 0.07 -0.04 4.32 4.33 1ugvA12 THR 55 HG23 0.01 0.05 -0.06 -0.04 1.22 1.18 1ugvA12 GLY 56 H 0.00 0.46 0.27 -0.55 8.43 8.62 1ugvA12 GLY 56 HA2 -0.00 0.08 0.39 -0.51 4.01 3.97 1ugvA12 GLY 56 HA3 0.03 0.05 0.11 -0.51 4.01 3.69 1ugvA12 LEU 57 H -0.02 0.48 0.30 -0.55 8.37 8.58 1ugvA12 LEU 57 HA 0.00 0.22 0.93 -0.75 4.35 4.76 1ugvA12 LEU 57 HB2 -0.26 -0.04 0.15 -0.04 1.64 1.45 1ugvA12 LEU 57 HB3 -0.21 -0.05 0.01 -0.04 1.64 1.35 1ugvA12 LEU 57 HG -0.10 0.15 0.08 -0.04 1.64 1.72 1ugvA12 LEU 57 HD13 -0.32 -0.04 -0.03 -0.04 0.93 0.50 1ugvA12 LEU 57 HD23 -0.04 0.00 -0.11 -0.04 0.89 0.71 1ugvA12 ILE 58 H 0.18 0.71 0.38 -0.55 8.25 8.98 1ugvA12 ILE 58 HA 0.31 0.20 0.91 -0.75 4.18 4.84 1ugvA12 ILE 58 HB -0.24 -0.05 -0.06 -0.04 1.89 1.49 1ugvA12 ILE 58 HG12 -0.05 0.03 -0.21 -0.04 1.49 1.22 1ugvA12 ILE 58 HG13 -0.02 -0.03 -0.96 -0.04 1.21 0.17 1ugvA12 ILE 58 HG23 -0.31 0.02 -0.22 -0.04 0.93 0.38 1ugvA12 ILE 58 HD13 -0.67 -0.02 -0.23 -0.04 0.88 -0.08 1ugvA12 PRO 59 HA -0.91 0.21 0.69 -0.51 4.44 3.91 1ugvA12 PRO 59 HB2 -0.26 -0.04 -0.05 -0.04 2.28 1.90 1ugvA12 PRO 59 HB3 -0.76 0.09 0.08 -0.04 2.02 1.39 1ugvA12 PRO 59 HG2 0.07 0.06 0.06 -0.04 2.03 2.18 1ugvA12 PRO 59 HG3 -0.07 0.07 0.05 -0.04 2.03 2.04 1ugvA12 PRO 59 HD2 0.43 0.12 0.14 -0.04 3.68 4.33 1ugvA12 PRO 59 HD3 0.41 0.18 0.19 -0.04 3.65 4.39 1ugvA12 GLU 60 H -0.38 0.51 0.19 -0.55 8.60 8.39 1ugvA12 GLU 60 HA -0.07 0.05 0.31 -0.75 4.29 3.82 1ugvA12 GLU 60 HB2 -0.03 -0.02 -0.08 -0.04 2.09 1.91 1ugvA12 GLU 60 HB3 -0.15 0.07 0.01 -0.04 1.99 1.88 1ugvA12 GLU 60 HG2 -0.01 0.04 -0.19 -0.04 2.34 2.14 1ugvA12 GLU 60 HG3 0.06 -0.00 0.07 -0.04 2.34 2.42 1ugvA12 ASN 61 H -0.19 0.10 -0.35 -0.55 8.53 7.55 1ugvA12 ASN 61 HA 0.03 0.20 0.62 -0.75 4.76 4.85 1ugvA12 ASN 61 HB2 0.01 0.04 0.18 -0.04 2.88 3.07 1ugvA12 ASN 61 HB3 -0.08 0.00 0.08 -0.04 2.79 2.75 1ugvA12 ASN 61 HD21 0.05 0.02 -0.01 -0.04 7.03 7.05 1ugvA12 ASN 61 HD22 -0.15 -0.00 -0.06 -0.04 7.74 7.49 1ugvA12 TYR 62 H 0.13 0.30 -0.72 -0.55 8.29 7.45 1ugvA12 TYR 62 HA 0.28 0.13 0.75 -0.75 4.56 4.96 1ugvA12 TYR 62 HB2 0.05 -0.09 -0.09 -0.04 3.06 2.88 1ugvA12 TYR 62 HB3 0.28 -0.01 0.11 -0.04 2.98 3.31 1ugvA12 TYR 62 HD2 0.12 0.10 -0.07 -0.04 7.15 7.26 1ugvA12 TYR 62 HE2 -0.05 0.05 -0.48 -0.04 6.85 6.32 1ugvA12 VAL 63 H 0.08 0.32 0.01 -0.55 8.24 8.10 1ugvA12 VAL 63 HA 0.04 0.23 0.87 -0.75 4.13 4.52 1ugvA12 VAL 63 HB -0.20 -0.15 -0.11 -0.04 2.12 1.62 1ugvA12 VAL 63 HG13 -0.18 0.06 -0.39 -0.04 0.97 0.42 1ugvA12 VAL 63 HG23 -0.16 0.03 -0.09 -0.04 0.95 0.69 1ugvA12 GLU 64 H -0.06 0.12 0.07 -0.55 8.60 8.18 1ugvA12 GLU 64 HA 0.06 0.11 0.69 -0.75 4.29 4.39 1ugvA12 GLU 64 HB2 0.00 0.07 -0.05 -0.04 2.09 2.07 1ugvA12 GLU 64 HB3 -0.02 0.04 -0.05 -0.04 1.99 1.92 1ugvA12 GLU 64 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 1ugvA12 GLU 64 HG3 0.06 0.15 -0.17 -0.04 2.34 2.34 1ugvA12 PHE 65 H 0.17 0.11 0.06 -0.55 8.34 8.13 1ugvA12 PHE 65 HA 0.04 -0.01 0.55 -0.75 4.62 4.44 1ugvA12 PHE 65 HB2 0.01 -0.02 0.11 -0.04 3.15 3.21 1ugvA12 PHE 65 HB3 0.02 0.15 0.03 -0.04 3.06 3.22 1ugvA12 PHE 65 HD2 0.03 0.05 0.01 -0.04 7.28 7.32 1ugvA12 PHE 65 HE2 0.02 0.03 -0.14 -0.04 7.38 7.25 1ugvA12 PHE 65 HZ 0.01 -0.03 -0.18 -0.04 7.32 7.08 1ugvA12 LEU 66 H 0.13 0.38 0.38 -0.55 8.37 8.71 1ugvA12 LEU 66 HA 0.06 0.23 0.86 -0.75 4.35 4.74 1ugvA12 LEU 66 HB2 0.05 -0.04 0.02 -0.04 1.64 1.63 1ugvA12 LEU 66 HB3 0.03 -0.05 0.14 -0.04 1.64 1.72 1ugvA12 LEU 66 HG 0.03 0.01 -0.07 -0.04 1.64 1.57 1ugvA12 LEU 66 HD13 0.02 -0.03 -0.36 -0.04 0.93 0.52 1ugvA12 LEU 66 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 1ugvA12 SER 67 H 0.03 0.24 0.20 -0.55 8.46 8.39 1ugvA12 SER 67 HA 0.03 0.04 0.43 -0.75 4.49 4.24 1ugvA12 SER 67 HB2 0.02 -0.04 0.12 -0.04 3.95 4.01 1ugvA12 SER 67 HB3 0.05 0.24 -0.25 -0.04 3.93 3.93 1ugvA12 GLY 68 H 0.01 0.13 0.09 -0.55 8.43 8.11 1ugvA12 GLY 68 HA2 0.00 0.09 0.33 -0.51 4.01 3.92 1ugvA12 GLY 68 HA3 0.00 0.07 0.72 -0.51 4.01 4.29 1ugvA12 PRO 69 HA -0.01 0.03 0.52 -0.51 4.44 4.47 1ugvA12 PRO 69 HB2 -0.01 0.08 0.07 -0.04 2.28 2.39 1ugvA12 PRO 69 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 1ugvA12 PRO 69 HG2 -0.00 0.09 0.08 -0.04 2.03 2.16 1ugvA12 PRO 69 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1ugvA12 PRO 69 HD2 -0.00 0.11 0.07 -0.04 3.68 3.82 1ugvA12 PRO 69 HD3 -0.00 0.07 0.15 -0.04 3.65 3.83 1ugvA12 SER 70 H -0.01 0.16 0.15 -0.55 8.46 8.22 1ugvA12 SER 70 HA -0.00 -0.05 0.34 -0.75 4.49 4.02 1ugvA12 SER 70 HB2 -0.01 0.18 -0.03 -0.04 3.95 4.06 1ugvA12 SER 70 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 1ugvA12 SER 71 H -0.00 0.03 -0.10 -0.55 8.46 7.85 1ugvA12 SER 71 HA -0.00 -0.02 0.31 -0.75 4.49 4.02 1ugvA12 SER 71 HB2 -0.00 0.21 0.16 -0.04 3.95 4.27 1ugvA12 SER 71 HB3 -0.00 0.01 0.06 -0.04 3.93 3.95 1ugvA12 GLY 72 H 0.00 0.19 -0.05 -0.55 8.43 8.03 1ugvA12 GLY 72 HA2 -0.00 0.29 0.64 -0.51 4.01 4.43 1ugvA12 GLY 72 HA3 0.00 -0.05 0.09 -0.51 4.01 3.54