============================================================================= 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 2.880 -11.574 9.041 -99.200 -91.000 TYR 17 0.840 -0.491 0.287 -11.045 -99.200 -91.000 HIS 23 0.900 -6.817 11.838 6.053 -99.200 -91.000 PHE 29 1.000 2.030 1.973 -0.964 -99.200 -91.000 PHE 35 1.000 2.121 -1.825 1.148 -99.200 -91.000 HIS 39 0.900 -5.132 -5.697 8.927 -99.200 -91.000 TRP 46 1.040 -9.565 3.675 0.860 -99.200 -91.000 TRP6 46 1.020 -7.527 4.527 0.064 -99.200 -91.000 TYR 62 0.840 -1.623 3.240 -6.813 -99.200 -91.000 PHE 65 1.000 -4.655 -8.585 0.124 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugvA13 GLY 1 HA2 0.01 -0.06 0.08 -0.51 4.01 3.53 1ugvA13 GLY 1 HA3 0.01 -0.10 0.18 -0.51 4.01 3.59 1ugvA13 SER 2 H 0.01 0.01 0.06 -0.55 8.46 7.99 1ugvA13 SER 2 HA 0.01 -0.07 0.42 -0.75 4.49 4.09 1ugvA13 SER 2 HB2 0.01 0.03 0.07 -0.04 3.95 4.01 1ugvA13 SER 2 HB3 0.01 -0.07 0.01 -0.04 3.93 3.83 1ugvA13 SER 3 H 0.00 -0.01 0.09 -0.55 8.46 8.00 1ugvA13 SER 3 HA 0.01 0.24 0.74 -0.75 4.49 4.73 1ugvA13 SER 3 HB2 0.00 -0.04 0.03 -0.04 3.95 3.91 1ugvA13 SER 3 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 1ugvA13 GLY 4 H 0.00 0.07 0.09 -0.55 8.43 8.04 1ugvA13 GLY 4 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.85 1ugvA13 GLY 4 HA3 -0.00 0.08 0.41 -0.51 4.01 3.99 1ugvA13 SER 5 H -0.01 0.21 0.06 -0.55 8.46 8.18 1ugvA13 SER 5 HA 0.00 0.15 0.87 -0.75 4.49 4.76 1ugvA13 SER 5 HB2 0.00 -0.09 -0.07 -0.04 3.95 3.75 1ugvA13 SER 5 HB3 0.00 0.29 -0.02 -0.04 3.93 4.16 1ugvA13 SER 6 H 0.00 0.14 0.06 -0.55 8.46 8.12 1ugvA13 SER 6 HA -0.00 0.03 0.32 -0.75 4.49 4.08 1ugvA13 SER 6 HB2 0.00 -0.05 0.15 -0.04 3.95 4.02 1ugvA13 SER 6 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 1ugvA13 GLY 7 H 0.00 -0.00 -0.12 -0.55 8.43 7.76 1ugvA13 GLY 7 HA2 0.00 0.00 0.50 -0.51 4.01 4.01 1ugvA13 GLY 7 HA3 0.01 0.00 0.26 -0.51 4.01 3.77 1ugvA13 THR 8 H -0.00 0.01 0.20 -0.55 8.28 7.94 1ugvA13 THR 8 HA -0.03 0.09 0.46 -0.75 4.39 4.16 1ugvA13 THR 8 HB -0.01 -0.02 0.12 -0.04 4.32 4.38 1ugvA13 THR 8 HG23 -0.04 0.02 0.06 -0.04 1.22 1.22 1ugvA13 PRO 9 HA 0.01 0.10 0.49 -0.51 4.44 4.53 1ugvA13 PRO 9 HB2 -0.53 -0.10 0.23 -0.04 2.28 1.83 1ugvA13 PRO 9 HB3 -0.10 0.01 0.16 -0.04 2.02 2.04 1ugvA13 PRO 9 HG2 -0.27 0.07 0.08 -0.04 2.03 1.87 1ugvA13 PRO 9 HG3 -0.14 -0.01 0.11 -0.04 2.03 1.95 1ugvA13 PRO 9 HD2 -0.09 0.09 0.19 -0.04 3.68 3.83 1ugvA13 PRO 9 HD3 -0.06 0.16 0.25 -0.04 3.65 3.95 1ugvA13 PHE 10 H -0.13 0.01 0.16 -0.55 8.34 7.83 1ugvA13 PHE 10 HA 0.06 0.16 0.54 -0.75 4.62 4.62 1ugvA13 PHE 10 HB2 0.06 -0.08 0.31 -0.04 3.15 3.40 1ugvA13 PHE 10 HB3 0.05 0.03 0.17 -0.04 3.06 3.27 1ugvA13 PHE 10 HD2 0.03 0.16 0.02 -0.04 7.28 7.45 1ugvA13 PHE 10 HE2 0.01 0.02 0.00 -0.04 7.38 7.37 1ugvA13 PHE 10 HZ 0.01 0.01 0.00 -0.04 7.32 7.31 1ugvA13 ARG 11 H 0.34 0.13 0.29 -0.55 8.46 8.66 1ugvA13 ARG 11 HA 0.09 0.31 1.03 -0.75 4.34 5.02 1ugvA13 ARG 11 HB2 0.21 0.03 0.09 -0.04 1.90 2.19 1ugvA13 ARG 11 HB3 0.30 -0.02 0.01 -0.04 1.80 2.05 1ugvA13 ARG 11 HG2 0.18 0.07 0.15 -0.04 1.67 2.03 1ugvA13 ARG 11 HG3 0.08 0.11 0.07 -0.04 1.67 1.89 1ugvA13 ARG 11 HD2 0.10 -0.03 -0.01 -0.04 3.22 3.25 1ugvA13 ARG 11 HD3 0.05 -0.03 0.01 -0.04 3.22 3.21 1ugvA13 LYS 12 H 0.15 0.33 0.27 -0.55 8.42 8.61 1ugvA13 LYS 12 HA 0.11 0.26 0.90 -0.75 4.32 4.83 1ugvA13 LYS 12 HB2 0.08 -0.01 0.01 -0.04 1.87 1.91 1ugvA13 LYS 12 HB3 0.06 0.01 0.09 -0.04 1.79 1.91 1ugvA13 LYS 12 HG2 0.19 0.11 0.11 -0.04 1.46 1.84 1ugvA13 LYS 12 HG3 0.35 -0.05 -0.54 -0.04 1.46 1.18 1ugvA13 LYS 12 HD2 0.10 -0.00 -0.09 -0.04 1.69 1.66 1ugvA13 LYS 12 HD3 0.30 -0.04 -0.08 -0.04 1.68 1.82 1ugvA13 LYS 12 HE2 0.03 -0.02 -0.13 -0.04 2.99 2.83 1ugvA13 LYS 12 HE3 0.03 -0.00 -0.09 -0.04 2.99 2.88 1ugvA13 ALA 13 H 0.04 0.39 0.29 -0.55 8.40 8.58 1ugvA13 ALA 13 HA -0.13 0.11 0.65 -0.75 4.34 4.23 1ugvA13 ALA 13 HB3 -0.47 0.01 -0.18 -0.04 1.41 0.74 1ugvA13 LYS 14 H -0.04 0.20 -0.09 -0.55 8.42 7.94 1ugvA13 LYS 14 HA -0.12 0.45 1.00 -0.75 4.32 4.89 1ugvA13 LYS 14 HB2 -0.07 0.03 -0.13 -0.04 1.87 1.65 1ugvA13 LYS 14 HB3 -0.04 0.09 0.02 -0.04 1.79 1.82 1ugvA13 LYS 14 HG2 -0.06 -0.05 -0.53 -0.04 1.46 0.78 1ugvA13 LYS 14 HG3 -0.09 -0.01 -0.27 -0.04 1.46 1.06 1ugvA13 LYS 14 HD2 -0.07 -0.01 -0.04 -0.04 1.69 1.53 1ugvA13 LYS 14 HD3 -0.05 -0.01 -0.06 -0.04 1.68 1.52 1ugvA13 LYS 14 HE2 -0.06 -0.03 -0.12 -0.04 2.99 2.74 1ugvA13 LYS 14 HE3 -0.06 -0.01 -0.06 -0.04 2.99 2.82 1ugvA13 ALA 15 H -0.15 0.73 0.10 -0.55 8.40 8.53 1ugvA13 ALA 15 HA 0.16 0.20 0.64 -0.75 4.34 4.58 1ugvA13 ALA 15 HB3 0.12 0.02 -0.08 -0.04 1.41 1.42 1ugvA13 LEU 16 H 0.03 0.53 -0.07 -0.55 8.37 8.32 1ugvA13 LEU 16 HA -0.25 0.06 0.39 -0.75 4.35 3.79 1ugvA13 LEU 16 HB2 -0.05 -0.04 -0.06 -0.04 1.64 1.45 1ugvA13 LEU 16 HB3 -0.69 -0.01 -0.07 -0.04 1.64 0.83 1ugvA13 LEU 16 HG -0.02 -0.05 -0.49 -0.04 1.64 1.03 1ugvA13 LEU 16 HD13 0.10 -0.02 -0.13 -0.04 0.93 0.83 1ugvA13 LEU 16 HD23 -0.11 -0.01 -0.12 -0.04 0.89 0.62 1ugvA13 TYR 17 H -0.21 0.23 0.07 -0.55 8.29 7.83 1ugvA13 TYR 17 HA -0.14 0.16 0.92 -0.75 4.56 4.76 1ugvA13 TYR 17 HB2 -1.71 0.02 -0.00 -0.04 3.06 1.33 1ugvA13 TYR 17 HB3 -0.29 0.03 0.07 -0.04 2.98 2.75 1ugvA13 TYR 17 HD2 -0.39 -0.02 0.02 -0.04 7.15 6.72 1ugvA13 TYR 17 HE2 -0.08 0.02 -0.04 -0.04 6.85 6.71 1ugvA13 ALA 18 H 0.11 0.13 0.19 -0.55 8.40 8.27 1ugvA13 ALA 18 HA 0.20 0.11 0.55 -0.75 4.34 4.45 1ugvA13 ALA 18 HB3 0.09 0.01 0.21 -0.04 1.41 1.67 1ugvA13 CYS 19 H -0.12 0.45 0.38 -0.55 8.50 8.67 1ugvA13 CYS 19 HA 0.06 0.17 0.91 -0.75 4.58 4.98 1ugvA13 CYS 19 HB2 0.19 0.08 -0.10 -0.04 2.97 3.10 1ugvA13 CYS 19 HB3 -0.36 -0.01 0.00 -0.04 2.97 2.56 1ugvA13 LYS 20 H -0.06 0.22 0.12 -0.55 8.42 8.13 1ugvA13 LYS 20 HA -0.09 0.07 1.05 -0.75 4.32 4.60 1ugvA13 LYS 20 HB2 -0.02 -0.05 -0.06 -0.04 1.87 1.70 1ugvA13 LYS 20 HB3 -0.02 0.04 0.15 -0.04 1.79 1.91 1ugvA13 LYS 20 HG2 -0.02 -0.04 0.06 -0.04 1.46 1.41 1ugvA13 LYS 20 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.36 1ugvA13 LYS 20 HD2 -0.01 0.12 -0.09 -0.04 1.69 1.66 1ugvA13 LYS 20 HD3 -0.01 -0.02 -0.15 -0.04 1.68 1.46 1ugvA13 LYS 20 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1ugvA13 LYS 20 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1ugvA13 ALA 21 H -0.07 0.11 -0.11 -0.55 8.40 7.79 1ugvA13 ALA 21 HA -0.03 -0.02 0.23 -0.75 4.34 3.77 1ugvA13 ALA 21 HB3 -0.01 -0.00 -0.36 -0.04 1.41 1.01 1ugvA13 GLU 22 H 0.01 -0.18 0.06 -0.55 8.60 7.94 1ugvA13 GLU 22 HA -0.00 0.16 0.43 -0.75 4.29 4.12 1ugvA13 GLU 22 HB2 -0.01 0.01 0.01 -0.04 2.09 2.06 1ugvA13 GLU 22 HB3 -0.01 0.24 -0.03 -0.04 1.99 2.15 1ugvA13 GLU 22 HG2 0.01 -0.27 0.02 -0.04 2.34 2.06 1ugvA13 GLU 22 HG3 0.01 0.00 -0.05 -0.04 2.34 2.26 1ugvA13 HIS 23 H 0.07 -0.02 0.14 -0.55 8.41 8.05 1ugvA13 HIS 23 HA -0.05 0.16 0.44 -0.75 4.63 4.42 1ugvA13 HIS 23 HB2 -0.10 0.09 0.17 -0.04 3.26 3.38 1ugvA13 HIS 23 HB3 -0.12 -0.26 0.27 -0.04 3.20 3.04 1ugvA13 HIS 23 HD2 -0.10 0.04 0.03 -0.04 6.97 6.90 1ugvA13 HIS 23 HE1 -0.07 0.06 -0.03 -0.04 7.75 7.67 1ugvA13 ASP 24 H 0.17 -0.21 0.09 -0.55 8.40 7.91 1ugvA13 ASP 24 HA 0.05 0.16 0.30 -0.75 4.63 4.39 1ugvA13 ASP 24 HB2 0.08 0.16 -0.31 -0.04 2.71 2.60 1ugvA13 ASP 24 HB3 0.19 -0.07 -0.04 -0.04 2.70 2.75 1ugvA13 SER 25 H -0.01 0.03 0.19 -0.55 8.46 8.12 1ugvA13 SER 25 HA -0.04 0.26 0.63 -0.75 4.49 4.58 1ugvA13 SER 25 HB2 -0.16 0.05 0.12 -0.04 3.95 3.93 1ugvA13 SER 25 HB3 -0.37 -0.08 0.14 -0.04 3.93 3.58 1ugvA13 GLU 26 H -0.14 -0.26 0.02 -0.55 8.60 7.67 1ugvA13 GLU 26 HA -0.10 0.13 0.49 -0.75 4.29 4.06 1ugvA13 GLU 26 HB2 -0.04 -0.23 0.06 -0.04 2.09 1.83 1ugvA13 GLU 26 HB3 -0.03 0.16 0.15 -0.04 1.99 2.23 1ugvA13 GLU 26 HG2 -0.46 0.07 0.04 -0.04 2.34 1.95 1ugvA13 GLU 26 HG3 -0.28 -0.16 0.14 -0.04 2.34 1.99 1ugvA13 LEU 27 H 0.09 0.29 0.25 -0.55 8.37 8.45 1ugvA13 LEU 27 HA 0.08 0.25 0.85 -0.75 4.35 4.78 1ugvA13 LEU 27 HB2 0.35 -0.03 -0.13 -0.04 1.64 1.79 1ugvA13 LEU 27 HB3 0.26 0.03 -0.03 -0.04 1.64 1.85 1ugvA13 LEU 27 HG 0.07 -0.09 -0.42 -0.04 1.64 1.15 1ugvA13 LEU 27 HD13 0.08 -0.01 -0.34 -0.04 0.93 0.62 1ugvA13 LEU 27 HD23 0.07 0.05 -0.32 -0.04 0.89 0.65 1ugvA13 SER 28 H 0.12 0.29 0.13 -0.55 8.46 8.45 1ugvA13 SER 28 HA -0.24 0.24 1.08 -0.75 4.49 4.82 1ugvA13 SER 28 HB2 -0.03 0.10 0.11 -0.04 3.95 4.09 1ugvA13 SER 28 HB3 -0.03 -0.20 0.03 -0.04 3.93 3.69 1ugvA13 PHE 29 H -0.52 0.53 0.34 -0.55 8.34 8.14 1ugvA13 PHE 29 HA 0.05 0.13 0.60 -0.75 4.62 4.65 1ugvA13 PHE 29 HB2 -0.01 0.01 0.03 -0.04 3.15 3.13 1ugvA13 PHE 29 HB3 0.10 0.10 -0.15 -0.04 3.06 3.07 1ugvA13 PHE 29 HD2 0.28 0.01 -0.50 -0.04 7.28 7.03 1ugvA13 PHE 29 HE2 0.25 0.08 -0.11 -0.04 7.38 7.56 1ugvA13 PHE 29 HZ 0.21 -0.03 -0.07 -0.04 7.32 7.39 1ugvA13 THR 30 H 0.18 0.18 0.16 -0.55 8.28 8.25 1ugvA13 THR 30 HA 0.13 0.09 0.98 -0.75 4.39 4.84 1ugvA13 THR 30 HB 0.05 0.05 0.07 -0.04 4.32 4.45 1ugvA13 THR 30 HG23 0.05 -0.01 -0.11 -0.04 1.22 1.11 1ugvA13 ALA 31 H 0.09 0.03 0.05 -0.55 8.40 8.02 1ugvA13 ALA 31 HA 0.06 0.12 -0.08 -0.75 4.34 3.69 1ugvA13 ALA 31 HB3 -0.05 0.04 -0.03 -0.04 1.41 1.34 1ugvA13 GLY 32 H -0.05 0.90 0.20 -0.55 8.43 8.93 1ugvA13 GLY 32 HA2 -0.07 -0.01 0.31 -0.51 4.01 3.73 1ugvA13 GLY 32 HA3 -0.06 0.11 0.66 -0.51 4.01 4.21 1ugvA13 THR 33 H -0.07 0.58 -0.26 -0.55 8.28 7.98 1ugvA13 THR 33 HA -0.19 -0.00 0.45 -0.75 4.39 3.88 1ugvA13 THR 33 HB -0.19 -0.02 0.08 -0.04 4.32 4.15 1ugvA13 THR 33 HG23 -0.50 0.02 -0.10 -0.04 1.22 0.60 1ugvA13 VAL 34 H -0.27 0.11 0.26 -0.55 8.24 7.79 1ugvA13 VAL 34 HA -0.29 0.33 1.04 -0.75 4.13 4.46 1ugvA13 VAL 34 HB -0.12 -0.05 0.16 -0.04 2.12 2.06 1ugvA13 VAL 34 HG13 -0.04 -0.03 -0.16 -0.04 0.97 0.69 1ugvA13 VAL 34 HG23 -0.09 0.02 -0.06 -0.04 0.95 0.78 1ugvA13 PHE 35 H -0.04 0.69 0.39 -0.55 8.34 8.84 1ugvA13 PHE 35 HA -0.11 0.21 0.94 -0.75 4.62 4.92 1ugvA13 PHE 35 HB2 -0.19 -0.17 0.03 -0.04 3.15 2.78 1ugvA13 PHE 35 HB3 -0.16 0.07 -0.09 -0.04 3.06 2.85 1ugvA13 PHE 35 HD2 -0.22 0.04 -0.30 -0.04 7.28 6.75 1ugvA13 PHE 35 HE2 -0.47 -0.02 -0.26 -0.04 7.38 6.58 1ugvA13 PHE 35 HZ -3.84 -0.01 -0.21 -0.04 7.32 3.23 1ugvA13 ASP 36 H 0.03 0.46 0.31 -0.55 8.40 8.65 1ugvA13 ASP 36 HA 0.06 0.11 0.72 -0.75 4.63 4.77 1ugvA13 ASP 36 HB2 -0.06 0.02 0.17 -0.04 2.71 2.80 1ugvA13 ASP 36 HB3 -0.23 0.02 -0.02 -0.04 2.70 2.43 1ugvA13 ASN 37 H -0.13 0.13 0.20 -0.55 8.53 8.17 1ugvA13 ASN 37 HA 0.09 -0.02 0.54 -0.75 4.76 4.62 1ugvA13 ASN 37 HB2 -0.50 -0.08 -0.06 -0.04 2.88 2.20 1ugvA13 ASN 37 HB3 -0.17 0.05 0.21 -0.04 2.79 2.84 1ugvA13 ASN 37 HD21 -0.16 -0.03 -0.00 -0.04 7.03 6.80 1ugvA13 ASN 37 HD22 0.02 0.02 0.01 -0.04 7.74 7.74 1ugvA13 VAL 38 H 0.11 0.33 0.04 -0.55 8.24 8.16 1ugvA13 VAL 38 HA -0.28 0.24 0.76 -0.75 4.13 4.10 1ugvA13 VAL 38 HB 0.01 -0.02 -0.36 -0.04 2.12 1.70 1ugvA13 VAL 38 HG13 -0.31 -0.02 -0.25 -0.04 0.97 0.36 1ugvA13 VAL 38 HG23 -0.09 -0.02 -0.38 -0.04 0.95 0.42 1ugvA13 HIS 39 H -0.11 0.16 0.07 -0.55 8.41 7.99 1ugvA13 HIS 39 HA 0.21 0.06 0.36 -0.75 4.63 4.51 1ugvA13 HIS 39 HB2 0.08 0.06 0.06 -0.04 3.26 3.42 1ugvA13 HIS 39 HB3 0.10 0.18 0.16 -0.04 3.20 3.60 1ugvA13 HIS 39 HD2 0.05 -0.27 -0.26 -0.04 6.97 6.45 1ugvA13 HIS 39 HE1 0.01 -0.07 -0.10 -0.04 7.75 7.55 1ugvA13 PRO 40 HA 0.18 -0.01 0.73 -0.51 4.44 4.83 1ugvA13 PRO 40 HB2 0.09 0.15 0.13 -0.04 2.28 2.61 1ugvA13 PRO 40 HB3 0.11 -0.06 0.11 -0.04 2.02 2.15 1ugvA13 PRO 40 HG2 0.06 0.07 0.16 -0.04 2.03 2.28 1ugvA13 PRO 40 HG3 0.05 0.01 0.10 -0.04 2.03 2.15 1ugvA13 PRO 40 HD2 0.16 0.15 0.20 -0.04 3.68 4.15 1ugvA13 PRO 40 HD3 0.19 0.09 0.19 -0.04 3.65 4.08 1ugvA13 SER 41 H 0.18 0.12 0.40 -0.55 8.46 8.61 1ugvA13 SER 41 HA 0.13 0.08 0.26 -0.75 4.49 4.21 1ugvA13 SER 41 HB2 0.08 0.00 0.04 -0.04 3.95 4.04 1ugvA13 SER 41 HB3 0.15 -0.01 -0.31 -0.04 3.93 3.71 1ugvA13 GLN 42 H 0.04 0.05 0.12 -0.55 8.47 8.13 1ugvA13 GLN 42 HA 0.03 0.23 0.64 -0.75 4.36 4.51 1ugvA13 GLN 42 HB2 0.01 -0.05 0.10 -0.04 2.15 2.17 1ugvA13 GLN 42 HB3 0.01 -0.01 -0.04 -0.04 2.02 1.95 1ugvA13 GLN 42 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 1ugvA13 GLN 42 HG3 0.01 0.05 0.08 -0.04 2.39 2.49 1ugvA13 GLN 42 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.90 1ugvA13 GLN 42 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1ugvA13 GLU 43 H 0.08 -0.07 -0.12 -0.55 8.60 7.94 1ugvA13 GLU 43 HA 0.09 0.20 0.62 -0.75 4.29 4.44 1ugvA13 GLU 43 HB2 0.01 -0.11 0.02 -0.04 2.09 1.97 1ugvA13 GLU 43 HB3 0.35 0.04 -0.19 -0.04 1.99 2.16 1ugvA13 GLU 43 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 1ugvA13 GLU 43 HG3 -0.14 -0.06 -0.03 -0.04 2.34 2.07 1ugvA13 PRO 44 HA 0.09 0.08 0.54 -0.51 4.44 4.64 1ugvA13 PRO 44 HB2 0.06 0.02 0.01 -0.04 2.28 2.33 1ugvA13 PRO 44 HB3 0.06 0.06 0.08 -0.04 2.02 2.17 1ugvA13 PRO 44 HG2 0.11 0.02 0.10 -0.04 2.03 2.22 1ugvA13 PRO 44 HG3 0.07 0.06 0.09 -0.04 2.03 2.21 1ugvA13 PRO 44 HD2 0.20 0.05 0.17 -0.04 3.68 4.05 1ugvA13 PRO 44 HD3 0.10 0.20 0.24 -0.04 3.65 4.15 1ugvA13 GLY 45 H 0.04 0.20 0.19 -0.55 8.43 8.31 1ugvA13 GLY 45 HA2 -0.08 0.01 0.31 -0.51 4.01 3.74 1ugvA13 GLY 45 HA3 -0.19 0.10 0.49 -0.51 4.01 3.90 1ugvA13 TRP 46 H 0.16 0.40 -0.12 -0.55 7.97 7.87 1ugvA13 TRP 46 HA 0.01 0.15 0.97 -0.75 4.62 4.99 1ugvA13 TRP 46 HB2 -0.00 -0.02 -0.21 -0.04 3.23 2.96 1ugvA13 TRP 46 HB3 -0.01 -0.03 -0.07 -0.04 3.23 3.08 1ugvA13 TRP 46 HD1 -0.01 0.07 -0.36 -0.04 7.22 6.88 1ugvA13 TRP 46 HE1 -0.02 0.01 -0.07 -0.04 10.20 10.08 1ugvA13 TRP 46 HE3 -0.02 0.06 -0.53 -0.04 7.59 7.05 1ugvA13 TRP 46 HZ2 -0.04 0.02 -0.04 -0.04 7.44 7.34 1ugvA13 TRP 46 HZ3 -0.04 0.02 -0.22 -0.04 7.13 6.85 1ugvA13 TRP 46 HH2 -0.08 0.01 -0.05 -0.04 7.19 7.03 1ugvA13 LEU 47 H 0.22 1.07 0.41 -0.55 8.37 9.52 1ugvA13 LEU 47 HA 0.15 0.08 1.13 -0.75 4.35 4.94 1ugvA13 LEU 47 HB2 -0.09 -0.04 -0.09 -0.04 1.64 1.38 1ugvA13 LEU 47 HB3 -0.02 0.04 -0.04 -0.04 1.64 1.58 1ugvA13 LEU 47 HG 0.04 -0.10 -0.21 -0.04 1.64 1.34 1ugvA13 LEU 47 HD13 -0.11 0.01 -0.17 -0.04 0.93 0.62 1ugvA13 LEU 47 HD23 0.24 0.03 -0.23 -0.04 0.89 0.89 1ugvA13 GLU 48 H 0.10 1.16 0.41 -0.55 8.60 9.73 1ugvA13 GLU 48 HA 0.00 0.33 1.21 -0.75 4.29 5.08 1ugvA13 GLU 48 HB2 0.18 -0.19 -0.01 -0.04 2.09 2.03 1ugvA13 GLU 48 HB3 0.43 0.03 0.08 -0.04 1.99 2.50 1ugvA13 GLU 48 HG2 0.13 0.01 -0.06 -0.04 2.34 2.38 1ugvA13 GLU 48 HG3 0.04 0.37 0.09 -0.04 2.34 2.80 1ugvA13 GLY 49 H -0.13 0.22 0.13 -0.55 8.43 8.10 1ugvA13 GLY 49 HA2 -0.30 0.56 1.03 -0.51 4.01 4.79 1ugvA13 GLY 49 HA3 -0.19 -0.10 0.25 -0.51 4.01 3.45 1ugvA13 THR 50 H -0.05 0.69 0.29 -0.55 8.28 8.65 1ugvA13 THR 50 HA 0.01 0.33 1.12 -0.75 4.39 5.09 1ugvA13 THR 50 HB -0.07 -0.03 0.07 -0.04 4.32 4.25 1ugvA13 THR 50 HG23 -0.02 -0.05 -0.19 -0.04 1.22 0.92 1ugvA13 LEU 51 H 0.05 1.14 0.28 -0.55 8.37 9.30 1ugvA13 LEU 51 HA 0.04 0.04 0.84 -0.75 4.35 4.52 1ugvA13 LEU 51 HB2 0.28 0.02 -0.20 -0.04 1.64 1.70 1ugvA13 LEU 51 HB3 0.19 0.03 -0.01 -0.04 1.64 1.80 1ugvA13 LEU 51 HG 0.07 0.02 -0.22 -0.04 1.64 1.47 1ugvA13 LEU 51 HD13 -0.12 -0.00 -0.01 -0.04 0.93 0.76 1ugvA13 LEU 51 HD23 0.28 -0.01 -0.07 -0.04 0.89 1.05 1ugvA13 ASN 52 H 0.00 0.13 0.11 -0.55 8.53 8.23 1ugvA13 ASN 52 HA 0.00 0.00 0.38 -0.75 4.76 4.40 1ugvA13 ASN 52 HB2 0.03 0.18 -0.21 -0.04 2.88 2.84 1ugvA13 ASN 52 HB3 0.02 0.03 0.21 -0.04 2.79 3.01 1ugvA13 ASN 52 HD21 0.03 0.05 -0.05 -0.04 7.03 7.02 1ugvA13 ASN 52 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 1ugvA13 GLY 53 H -0.00 0.05 0.01 -0.55 8.43 7.94 1ugvA13 GLY 53 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.73 1ugvA13 GLY 53 HA3 0.00 0.04 0.33 -0.51 4.01 3.87 1ugvA13 LYS 54 H 0.02 -0.05 -0.69 -0.55 8.42 7.14 1ugvA13 LYS 54 HA 0.01 0.09 0.74 -0.75 4.32 4.41 1ugvA13 LYS 54 HB2 0.03 0.17 -0.13 -0.04 1.87 1.89 1ugvA13 LYS 54 HB3 0.04 0.14 0.06 -0.04 1.79 2.00 1ugvA13 LYS 54 HG2 0.03 0.07 0.01 -0.04 1.46 1.52 1ugvA13 LYS 54 HG3 0.02 -0.03 0.15 -0.04 1.46 1.57 1ugvA13 LYS 54 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 1ugvA13 LYS 54 HD3 0.05 -0.05 -0.00 -0.04 1.68 1.63 1ugvA13 LYS 54 HE2 0.03 0.07 0.03 -0.04 2.99 3.08 1ugvA13 LYS 54 HE3 0.02 -0.01 0.06 -0.04 2.99 3.02 1ugvA13 THR 55 H 0.02 0.22 0.19 -0.55 8.28 8.16 1ugvA13 THR 55 HA 0.02 0.30 1.13 -0.75 4.39 5.08 1ugvA13 THR 55 HB 0.01 -0.04 0.05 -0.04 4.32 4.30 1ugvA13 THR 55 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 1ugvA13 GLY 56 H 0.00 0.43 0.28 -0.55 8.43 8.60 1ugvA13 GLY 56 HA2 -0.02 0.02 0.54 -0.51 4.01 4.04 1ugvA13 GLY 56 HA3 0.01 0.24 0.38 -0.51 4.01 4.12 1ugvA13 LEU 57 H -0.07 0.31 -0.04 -0.55 8.37 8.03 1ugvA13 LEU 57 HA 0.02 0.33 0.96 -0.75 4.35 4.91 1ugvA13 LEU 57 HB2 -0.35 -0.13 -0.03 -0.04 1.64 1.09 1ugvA13 LEU 57 HB3 -0.21 0.01 -0.01 -0.04 1.64 1.39 1ugvA13 LEU 57 HG -0.18 -0.01 -0.13 -0.04 1.64 1.28 1ugvA13 LEU 57 HD13 -0.46 -0.02 -0.05 -0.04 0.93 0.37 1ugvA13 LEU 57 HD23 -0.03 0.03 -0.14 -0.04 0.89 0.71 1ugvA13 ILE 58 H 0.23 0.74 0.40 -0.55 8.25 9.07 1ugvA13 ILE 58 HA 0.33 0.21 0.87 -0.75 4.18 4.83 1ugvA13 ILE 58 HB -0.19 -0.08 -0.13 -0.04 1.89 1.45 1ugvA13 ILE 58 HG12 -0.13 0.03 -0.25 -0.04 1.49 1.09 1ugvA13 ILE 58 HG13 -0.01 0.00 -1.00 -0.04 1.21 0.16 1ugvA13 ILE 58 HG23 -0.26 0.02 -0.27 -0.04 0.93 0.38 1ugvA13 ILE 58 HD13 -0.62 -0.02 -0.27 -0.04 0.88 -0.07 1ugvA13 PRO 59 HA -0.84 0.21 0.67 -0.51 4.44 3.97 1ugvA13 PRO 59 HB2 -0.23 -0.02 -0.04 -0.04 2.28 1.95 1ugvA13 PRO 59 HB3 -0.68 0.09 0.07 -0.04 2.02 1.45 1ugvA13 PRO 59 HG2 0.11 0.06 0.04 -0.04 2.03 2.21 1ugvA13 PRO 59 HG3 -0.02 0.07 0.03 -0.04 2.03 2.07 1ugvA13 PRO 59 HD2 0.44 0.13 0.09 -0.04 3.68 4.30 1ugvA13 PRO 59 HD3 0.43 0.18 0.16 -0.04 3.65 4.38 1ugvA13 GLU 60 H -0.29 0.48 0.17 -0.55 8.60 8.41 1ugvA13 GLU 60 HA -0.01 0.03 0.25 -0.75 4.29 3.81 1ugvA13 GLU 60 HB2 0.04 -0.01 -0.11 -0.04 2.09 1.97 1ugvA13 GLU 60 HB3 -0.11 0.07 -0.06 -0.04 1.99 1.84 1ugvA13 GLU 60 HG2 -0.00 0.04 -0.26 -0.04 2.34 2.08 1ugvA13 GLU 60 HG3 0.09 0.00 0.04 -0.04 2.34 2.43 1ugvA13 ASN 61 H -0.16 0.08 -0.48 -0.55 8.53 7.42 1ugvA13 ASN 61 HA 0.04 0.20 0.63 -0.75 4.76 4.87 1ugvA13 ASN 61 HB2 0.01 0.03 0.16 -0.04 2.88 3.04 1ugvA13 ASN 61 HB3 -0.09 -0.01 0.06 -0.04 2.79 2.71 1ugvA13 ASN 61 HD21 -0.36 0.01 0.03 -0.04 7.03 6.68 1ugvA13 ASN 61 HD22 -0.39 0.01 -0.02 -0.04 7.74 7.30 1ugvA13 TYR 62 H 0.15 0.35 -0.59 -0.55 8.29 7.65 1ugvA13 TYR 62 HA 0.28 0.13 0.75 -0.75 4.56 4.95 1ugvA13 TYR 62 HB2 0.07 -0.08 -0.09 -0.04 3.06 2.92 1ugvA13 TYR 62 HB3 0.28 -0.02 0.07 -0.04 2.98 3.27 1ugvA13 TYR 62 HD2 0.14 0.14 -0.07 -0.04 7.15 7.32 1ugvA13 TYR 62 HE2 -0.05 0.07 -0.46 -0.04 6.85 6.37 1ugvA13 VAL 63 H 0.10 0.30 0.01 -0.55 8.24 8.11 1ugvA13 VAL 63 HA 0.06 0.22 0.86 -0.75 4.13 4.52 1ugvA13 VAL 63 HB -0.17 -0.13 -0.15 -0.04 2.12 1.63 1ugvA13 VAL 63 HG13 -0.15 0.05 -0.41 -0.04 0.97 0.42 1ugvA13 VAL 63 HG23 -0.10 0.03 -0.14 -0.04 0.95 0.70 1ugvA13 GLU 64 H -0.04 0.10 0.05 -0.55 8.60 8.17 1ugvA13 GLU 64 HA 0.08 0.14 0.76 -0.75 4.29 4.51 1ugvA13 GLU 64 HB2 0.01 0.06 -0.06 -0.04 2.09 2.06 1ugvA13 GLU 64 HB3 -0.02 0.05 0.01 -0.04 1.99 1.99 1ugvA13 GLU 64 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.24 1ugvA13 GLU 64 HG3 0.06 0.14 -0.17 -0.04 2.34 2.32 1ugvA13 PHE 65 H 0.24 0.12 0.04 -0.55 8.34 8.19 1ugvA13 PHE 65 HA 0.03 0.05 0.56 -0.75 4.62 4.52 1ugvA13 PHE 65 HB2 0.01 -0.03 0.10 -0.04 3.15 3.19 1ugvA13 PHE 65 HB3 0.02 0.12 -0.04 -0.04 3.06 3.11 1ugvA13 PHE 65 HD2 0.02 0.06 0.01 -0.04 7.28 7.33 1ugvA13 PHE 65 HE2 0.02 0.01 -0.17 -0.04 7.38 7.20 1ugvA13 PHE 65 HZ 0.02 -0.05 -0.19 -0.04 7.32 7.06 1ugvA13 LEU 66 H 0.10 0.34 0.22 -0.55 8.37 8.49 1ugvA13 LEU 66 HA 0.05 0.14 0.82 -0.75 4.35 4.61 1ugvA13 LEU 66 HB2 0.04 -0.03 -0.07 -0.04 1.64 1.54 1ugvA13 LEU 66 HB3 0.02 0.05 -0.03 -0.04 1.64 1.63 1ugvA13 LEU 66 HG 0.01 0.02 -0.11 -0.04 1.64 1.53 1ugvA13 LEU 66 HD13 -0.00 -0.03 -0.31 -0.04 0.93 0.54 1ugvA13 LEU 66 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 1ugvA13 SER 67 H 0.03 0.10 0.16 -0.55 8.46 8.21 1ugvA13 SER 67 HA 0.03 0.20 0.87 -0.75 4.49 4.84 1ugvA13 SER 67 HB2 0.03 0.01 0.07 -0.04 3.95 4.02 1ugvA13 SER 67 HB3 0.01 -0.03 0.13 -0.04 3.93 4.00 1ugvA13 GLY 68 H 0.01 0.10 0.19 -0.55 8.43 8.18 1ugvA13 GLY 68 HA2 -0.01 0.23 0.90 -0.51 4.01 4.62 1ugvA13 GLY 68 HA3 -0.00 0.03 0.30 -0.51 4.01 3.82 1ugvA13 PRO 69 HA -0.01 0.02 0.56 -0.51 4.44 4.50 1ugvA13 PRO 69 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 1ugvA13 PRO 69 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 1ugvA13 PRO 69 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 1ugvA13 PRO 69 HG3 -0.02 0.04 0.07 -0.04 2.03 2.09 1ugvA13 PRO 69 HD2 -0.01 0.09 0.22 -0.04 3.68 3.94 1ugvA13 PRO 69 HD3 -0.01 0.17 0.22 -0.04 3.65 3.99 1ugvA13 SER 70 H -0.01 0.04 0.15 -0.55 8.46 8.09 1ugvA13 SER 70 HA -0.01 0.01 0.35 -0.75 4.49 4.08 1ugvA13 SER 70 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.98 1ugvA13 SER 70 HB3 -0.01 -0.06 -0.13 -0.04 3.93 3.69 1ugvA13 SER 71 H -0.01 0.19 0.14 -0.55 8.46 8.23 1ugvA13 SER 71 HA -0.01 0.18 0.93 -0.75 4.49 4.85 1ugvA13 SER 71 HB2 -0.01 -0.05 -0.10 -0.04 3.95 3.75 1ugvA13 SER 71 HB3 -0.01 0.06 0.04 -0.04 3.93 3.98 1ugvA13 GLY 72 H -0.00 0.12 0.02 -0.55 8.43 8.02 1ugvA13 GLY 72 HA2 -0.01 0.11 0.21 -0.51 4.01 3.82 1ugvA13 GLY 72 HA3 -0.00 0.06 0.18 -0.51 4.01 3.74