============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 14 0.900 3.862 20.116 -29.556 -99.200 -91.000 TYR 17 0.840 -1.095 10.212 -36.144 -99.200 -91.000 PHE 20 1.000 -8.253 16.168 -23.296 -99.200 -91.000 TYR 21 0.840 0.300 12.737 -25.768 -99.200 -91.000 TYR 29 0.840 8.944 18.090 -27.459 -99.200 -91.000 TYR 35 0.840 19.981 22.515 -35.346 -99.200 -91.000 TRP 50 1.040 3.035 17.993 -21.552 -99.200 -91.000 TRP6 50 1.020 3.211 15.982 -22.839 -99.200 -91.000 HIS 63 0.900 36.428 10.054 -39.597 -99.200 -91.000 TYR 70 0.840 40.992 -1.741 -37.657 -99.200 -91.000 PHE 75 1.000 35.372 5.800 -41.521 -99.200 -91.000 TYR 79 0.840 31.327 7.559 -37.924 -99.200 -91.000 TYR 81 0.840 20.786 9.371 -31.918 -99.200 -91.000 PHE 87 1.000 36.637 2.090 -31.920 -99.200 -91.000 TYR 91 0.840 48.730 -9.750 -35.783 -99.200 -91.000 TYR 93 0.840 50.291 -3.424 -31.019 -99.200 -91.000 TRP 109 1.040 33.685 8.323 -33.116 -99.200 -91.000 TRP6 109 1.020 31.943 6.848 -33.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vveA40 VAL 1 HA -0.03 -0.04 0.15 -0.75 4.13 3.45 1vveA40 VAL 1 HB -0.03 0.01 -0.01 -0.04 2.12 2.04 1vveA40 VAL 1 HG13 -0.05 -0.02 -0.19 -0.04 0.97 0.67 1vveA40 VAL 1 HG23 -0.04 0.04 -0.33 -0.04 0.95 0.58 1vveA40 LYS 2 H -0.01 0.17 0.09 -0.55 8.42 8.11 1vveA40 LYS 2 HA -0.05 0.14 0.88 -0.75 4.32 4.54 1vveA40 LYS 2 HB2 -0.05 0.03 -0.16 -0.04 1.87 1.65 1vveA40 LYS 2 HB3 0.04 0.00 -0.04 -0.04 1.79 1.76 1vveA40 LYS 2 HG2 -0.09 -0.19 0.12 -0.04 1.46 1.25 1vveA40 LYS 2 HG3 -0.28 0.09 0.08 -0.04 1.46 1.31 1vveA40 LYS 2 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.59 1vveA40 LYS 2 HD3 -0.88 -0.02 -0.01 -0.04 1.68 0.72 1vveA40 LYS 2 HE2 -0.23 0.07 -0.05 -0.04 2.99 2.73 1vveA40 LYS 2 HE3 -0.13 0.00 -0.04 -0.04 2.99 2.78 1vveA40 CYS 3 H 0.16 0.09 0.23 -0.55 8.50 8.43 1vveA40 CYS 3 HA 0.19 0.14 0.57 -0.75 4.58 4.72 1vveA40 CYS 3 HB2 -0.14 0.18 -0.17 -0.04 2.97 2.80 1vveA40 CYS 3 HB3 0.02 -0.18 -0.36 -0.04 2.97 2.42 1vveA40 GLN 4 H 0.42 0.22 0.10 -0.55 8.47 8.67 1vveA40 GLN 4 HA 0.24 0.23 1.03 -0.75 4.36 5.11 1vveA40 GLN 4 HB2 0.04 -0.01 0.20 -0.04 2.15 2.34 1vveA40 GLN 4 HB3 0.08 -0.04 0.04 -0.04 2.02 2.06 1vveA40 GLN 4 HG2 0.24 -0.11 0.04 -0.04 2.40 2.52 1vveA40 GLN 4 HG3 0.23 0.20 -0.09 -0.04 2.39 2.69 1vveA40 GLN 4 HE21 0.09 0.07 -0.05 -0.04 6.97 7.04 1vveA40 GLN 4 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.64 1vveA40 SER 5 H 0.08 0.18 0.15 -0.55 8.46 8.33 1vveA40 SER 5 HA 0.24 -0.05 0.26 -0.75 4.49 4.19 1vveA40 SER 5 HB2 0.21 0.15 -0.05 -0.04 3.95 4.21 1vveA40 SER 5 HB3 0.12 -0.03 0.10 -0.04 3.93 4.08 1vveA40 PRO 6 HA -1.44 0.08 0.41 -0.51 4.44 2.98 1vveA40 PRO 6 HB2 -0.62 0.15 -0.02 -0.04 2.28 1.76 1vveA40 PRO 6 HB3 -2.27 -0.06 0.03 -0.04 2.02 -0.32 1vveA40 PRO 6 HG2 -0.29 0.06 -0.07 -0.04 2.03 1.69 1vveA40 PRO 6 HG3 -0.48 -0.06 -0.04 -0.04 2.03 1.41 1vveA40 PRO 6 HD2 0.20 0.03 0.10 -0.04 3.68 3.97 1vveA40 PRO 6 HD3 -0.36 0.09 0.03 -0.04 3.65 3.37 1vveA40 PRO 7 HA -0.27 0.10 0.38 -0.51 4.44 4.14 1vveA40 PRO 7 HB2 -0.14 0.07 -0.06 -0.04 2.28 2.11 1vveA40 PRO 7 HB3 -0.11 0.03 0.07 -0.04 2.02 1.97 1vveA40 PRO 7 HG2 -0.12 0.02 -0.12 -0.04 2.03 1.77 1vveA40 PRO 7 HG3 -0.06 0.05 0.01 -0.04 2.03 1.99 1vveA40 PRO 7 HD2 -0.49 0.04 0.14 -0.04 3.68 3.32 1vveA40 PRO 7 HD3 -0.35 0.15 0.15 -0.04 3.65 3.57 1vveA40 SER 8 H -0.16 0.10 0.09 -0.55 8.46 7.94 1vveA40 SER 8 HA -0.09 0.00 0.51 -0.75 4.49 4.16 1vveA40 SER 8 HB2 -0.08 0.12 0.16 -0.04 3.95 4.11 1vveA40 SER 8 HB3 -0.00 -0.02 0.13 -0.04 3.93 4.00 1vveA40 ILE 9 H -0.70 0.12 0.00 -0.55 8.25 7.12 1vveA40 ILE 9 HA -0.26 -0.01 0.19 -0.75 4.18 3.35 1vveA40 ILE 9 HB -0.56 0.02 0.02 -0.04 1.89 1.33 1vveA40 ILE 9 HG12 -0.23 -0.16 -0.80 -0.04 1.49 0.26 1vveA40 ILE 9 HG13 -0.13 0.05 -0.12 -0.04 1.21 0.97 1vveA40 ILE 9 HG23 -1.72 -0.02 -0.16 -0.04 0.93 -1.02 1vveA40 ILE 9 HD13 -0.02 0.01 -0.18 -0.04 0.88 0.65 1vveA40 SER 10 H -0.10 0.14 0.11 -0.55 8.46 8.06 1vveA40 SER 10 HA -0.09 0.22 0.90 -0.75 4.49 4.76 1vveA40 SER 10 HB2 -0.06 -0.00 0.11 -0.04 3.95 3.96 1vveA40 SER 10 HB3 -0.07 -0.01 0.06 -0.04 3.93 3.87 1vveA40 ASN 11 H -0.09 0.17 0.17 -0.55 8.53 8.23 1vveA40 ASN 11 HA -0.13 -0.02 0.36 -0.75 4.76 4.21 1vveA40 ASN 11 HB2 -0.16 0.21 0.13 -0.04 2.88 3.02 1vveA40 ASN 11 HB3 -0.37 0.09 0.23 -0.04 2.79 2.70 1vveA40 ASN 11 HD21 -0.26 0.03 0.04 -0.04 7.03 6.80 1vveA40 ASN 11 HD22 -0.13 -0.02 -0.02 -0.04 7.74 7.53 1vveA40 GLY 12 H -0.11 0.16 -0.66 -0.55 8.43 7.28 1vveA40 GLY 12 HA2 -0.03 -0.16 0.47 -0.51 4.01 3.77 1vveA40 GLY 12 HA3 -0.07 0.21 0.37 -0.51 4.01 4.02 1vveA40 ARG 13 H -0.07 0.68 0.32 -0.55 8.46 8.84 1vveA40 ARG 13 HA -0.13 0.18 0.74 -0.75 4.34 4.38 1vveA40 ARG 13 HB2 -0.05 -0.03 -0.17 -0.04 1.90 1.61 1vveA40 ARG 13 HB3 -0.07 0.00 -0.00 -0.04 1.80 1.69 1vveA40 ARG 13 HG2 -0.06 -0.01 0.04 -0.04 1.67 1.60 1vveA40 ARG 13 HG3 -0.06 0.22 -0.16 -0.04 1.67 1.62 1vveA40 ARG 13 HD2 -0.04 -0.00 -0.09 -0.04 3.22 3.05 1vveA40 ARG 13 HD3 -0.03 -0.03 -0.21 -0.04 3.22 2.90 1vveA40 HIS 14 H -0.10 0.26 0.12 -0.55 8.41 8.14 1vveA40 HIS 14 HA 0.20 0.12 0.69 -0.75 4.63 4.89 1vveA40 HIS 14 HB2 0.35 -0.04 -0.05 -0.04 3.26 3.49 1vveA40 HIS 14 HB3 -0.47 -0.04 -0.29 -0.04 3.20 2.36 1vveA40 HIS 14 HD2 -0.18 -0.15 -0.04 -0.04 6.97 6.55 1vveA40 HIS 14 HE1 -0.08 -0.12 -0.10 -0.04 7.75 7.41 1vveA40 ASN 15 H 0.12 0.31 -0.11 -0.55 8.53 8.31 1vveA40 ASN 15 HA -0.12 0.05 0.46 -0.75 4.76 4.40 1vveA40 ASN 15 HB2 -0.05 -0.08 -0.32 -0.04 2.88 2.38 1vveA40 ASN 15 HB3 -0.01 0.06 0.13 -0.04 2.79 2.93 1vveA40 ASN 15 HD21 -0.07 -0.02 -0.05 -0.04 7.03 6.85 1vveA40 ASN 15 HD22 -0.13 -0.03 -0.01 -0.04 7.74 7.54 1vveA40 GLY 16 H 0.18 0.07 0.01 -0.55 8.43 8.14 1vveA40 GLY 16 HA2 0.19 0.12 0.47 -0.51 4.01 4.28 1vveA40 GLY 16 HA3 0.31 -0.05 0.44 -0.51 4.01 4.19 1vveA40 TYR 17 H 0.21 0.00 0.09 -0.55 8.29 8.04 1vveA40 TYR 17 HA 0.01 0.11 0.35 -0.75 4.56 4.27 1vveA40 TYR 17 HB2 0.05 0.04 -0.61 -0.04 3.06 2.51 1vveA40 TYR 17 HB3 0.04 -0.04 0.09 -0.04 2.98 3.03 1vveA40 TYR 17 HD2 0.01 0.20 0.19 -0.04 7.15 7.51 1vveA40 TYR 17 HE2 0.00 -0.02 0.04 -0.04 6.85 6.83 1vveA40 GLU 18 H -0.05 0.10 0.14 -0.55 8.60 8.25 1vveA40 GLU 18 HA -0.08 0.19 0.62 -0.75 4.29 4.27 1vveA40 GLU 18 HB2 -0.23 -0.11 0.09 -0.04 2.09 1.79 1vveA40 GLU 18 HB3 -0.04 0.17 -0.04 -0.04 1.99 2.05 1vveA40 GLU 18 HG2 -0.37 -0.11 -0.08 -0.04 2.34 1.74 1vveA40 GLU 18 HG3 -1.10 0.11 -0.18 -0.04 2.34 1.13 1vveA40 ASP 19 H -0.14 0.07 0.17 -0.55 8.40 7.96 1vveA40 ASP 19 HA -0.18 0.19 0.94 -0.75 4.63 4.83 1vveA40 ASP 19 HB2 -0.15 -0.02 0.11 -0.04 2.71 2.61 1vveA40 ASP 19 HB3 -0.36 0.02 0.01 -0.04 2.70 2.33 1vveA40 PHE 20 H -0.02 0.01 0.19 -0.55 8.34 7.97 1vveA40 PHE 20 HA 0.03 0.24 1.05 -0.75 4.62 5.19 1vveA40 PHE 20 HB2 -0.02 -0.05 0.19 -0.04 3.15 3.23 1vveA40 PHE 20 HB3 0.01 0.04 0.06 -0.04 3.06 3.13 1vveA40 PHE 20 HD2 0.03 0.05 0.04 -0.04 7.28 7.36 1vveA40 PHE 20 HE2 0.03 -0.00 -0.04 -0.04 7.38 7.32 1vveA40 PHE 20 HZ 0.02 0.02 -0.03 -0.04 7.32 7.29 1vveA40 TYR 21 H 0.40 1.02 0.33 -0.55 8.29 9.48 1vveA40 TYR 21 HA 0.15 0.15 0.67 -0.75 4.56 4.78 1vveA40 TYR 21 HB2 0.42 0.08 -0.37 -0.04 3.06 3.14 1vveA40 TYR 21 HB3 0.01 -0.03 -0.28 -0.04 2.98 2.64 1vveA40 TYR 21 HD2 0.43 0.09 -0.22 -0.04 7.15 7.41 1vveA40 TYR 21 HE2 0.18 -0.01 -0.07 -0.04 6.85 6.90 1vveA40 THR 22 H 0.24 0.22 0.15 -0.55 8.28 8.35 1vveA40 THR 22 HA 0.01 -0.22 0.29 -0.75 4.39 3.72 1vveA40 THR 22 HB -0.02 0.07 0.12 -0.04 4.32 4.45 1vveA40 THR 22 HG23 -0.07 -0.01 0.05 -0.04 1.22 1.14 1vveA40 ASP 23 H -0.02 0.27 0.30 -0.55 8.40 8.40 1vveA40 ASP 23 HA -0.20 0.18 0.69 -0.75 4.63 4.54 1vveA40 ASP 23 HB2 -0.10 -0.10 -0.10 -0.04 2.71 2.37 1vveA40 ASP 23 HB3 -0.06 0.08 -0.02 -0.04 2.70 2.66 1vveA40 GLY 24 H -0.17 0.32 0.42 -0.55 8.43 8.45 1vveA40 GLY 24 HA2 -0.09 -0.01 0.32 -0.51 4.01 3.71 1vveA40 GLY 24 HA3 -0.06 0.05 0.54 -0.51 4.01 4.03 1vveA40 SER 25 H -0.23 0.23 -0.22 -0.55 8.46 7.70 1vveA40 SER 25 HA -0.06 0.17 0.67 -0.75 4.49 4.52 1vveA40 SER 25 HB2 -0.33 -0.05 -0.12 -0.04 3.95 3.41 1vveA40 SER 25 HB3 -0.69 -0.07 -0.04 -0.04 3.93 3.09 1vveA40 VAL 26 H -0.29 0.20 0.15 -0.55 8.24 7.75 1vveA40 VAL 26 HA 0.00 0.25 0.53 -0.75 4.13 4.16 1vveA40 VAL 26 HB -0.03 -0.10 -0.03 -0.04 2.12 1.91 1vveA40 VAL 26 HG13 -0.03 -0.07 -0.14 -0.04 0.97 0.69 1vveA40 VAL 26 HG23 -0.05 0.05 -0.13 -0.04 0.95 0.77 1vveA40 VAL 27 H -0.03 0.32 -0.03 -0.55 8.24 7.95 1vveA40 VAL 27 HA 0.05 0.16 0.91 -0.75 4.13 4.50 1vveA40 VAL 27 HB -0.30 -0.04 0.05 -0.04 2.12 1.79 1vveA40 VAL 27 HG13 0.10 0.03 -0.22 -0.04 0.97 0.84 1vveA40 VAL 27 HG23 0.02 0.03 -0.23 -0.04 0.95 0.72 1vveA40 THR 28 H 0.06 0.19 0.05 -0.55 8.28 8.02 1vveA40 THR 28 HA -0.01 -0.00 0.32 -0.75 4.39 3.94 1vveA40 THR 28 HB 0.05 0.08 0.11 -0.04 4.32 4.52 1vveA40 THR 28 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 1vveA40 TYR 29 H 0.02 0.04 0.29 -0.55 8.29 8.09 1vveA40 TYR 29 HA 0.03 -0.05 0.56 -0.75 4.56 4.35 1vveA40 TYR 29 HB2 -0.00 -0.11 0.13 -0.04 3.06 3.04 1vveA40 TYR 29 HB3 -0.00 0.07 0.13 -0.04 2.98 3.13 1vveA40 TYR 29 HD2 0.02 -0.01 0.03 -0.04 7.15 7.14 1vveA40 TYR 29 HE2 -0.16 -0.01 -0.03 -0.04 6.85 6.60 1vveA40 SER 30 H 0.06 0.70 0.32 -0.55 8.46 8.99 1vveA40 SER 30 HA 0.04 0.22 0.81 -0.75 4.49 4.81 1vveA40 SER 30 HB2 -0.00 -0.12 -0.13 -0.04 3.95 3.66 1vveA40 SER 30 HB3 0.01 0.06 -0.02 -0.04 3.93 3.95 1vveA40 CYS 31 H 0.02 0.22 0.15 -0.55 8.50 8.34 1vveA40 CYS 31 HA 0.03 0.16 1.11 -0.75 4.58 5.12 1vveA40 CYS 31 HB2 0.04 -0.01 0.13 -0.04 2.97 3.10 1vveA40 CYS 31 HB3 0.12 0.08 0.10 -0.04 2.97 3.23 1vveA40 ASN 32 H 0.11 0.27 0.13 -0.55 8.53 8.49 1vveA40 ASN 32 HA 0.04 0.07 0.53 -0.75 4.76 4.65 1vveA40 ASN 32 HB2 0.14 0.06 0.03 -0.04 2.88 3.07 1vveA40 ASN 32 HB3 0.10 -0.06 0.03 -0.04 2.79 2.82 1vveA40 ASN 32 HD21 0.02 0.00 -0.10 -0.04 7.03 6.91 1vveA40 ASN 32 HD22 -0.00 0.01 -0.11 -0.04 7.74 7.60 1vveA40 SER 33 H -0.00 0.05 0.12 -0.55 8.46 8.08 1vveA40 SER 33 HA -0.12 0.02 0.33 -0.75 4.49 3.96 1vveA40 SER 33 HB2 -0.12 -0.01 -0.06 -0.04 3.95 3.71 1vveA40 SER 33 HB3 -0.69 0.20 -0.33 -0.04 3.93 3.07 1vveA40 GLY 34 H -0.33 0.07 0.07 -0.55 8.43 7.69 1vveA40 GLY 34 HA2 -0.11 0.15 0.41 -0.51 4.01 3.95 1vveA40 GLY 34 HA3 -0.16 -0.05 0.36 -0.51 4.01 3.65 1vveA40 TYR 35 H -0.08 0.81 -0.79 -0.55 8.29 7.68 1vveA40 TYR 35 HA -0.02 -0.02 0.20 -0.75 4.56 3.97 1vveA40 TYR 35 HB2 -0.02 0.25 0.03 -0.04 3.06 3.28 1vveA40 TYR 35 HB3 -0.02 -0.13 -0.34 -0.04 2.98 2.45 1vveA40 TYR 35 HD2 -0.02 -0.06 -0.33 -0.04 7.15 6.71 1vveA40 TYR 35 HE2 -0.01 -0.09 -0.07 -0.04 6.85 6.64 1vveA40 SER 36 H 0.09 0.30 0.30 -0.55 8.46 8.61 1vveA40 SER 36 HA -0.07 0.01 0.31 -0.75 4.49 3.98 1vveA40 SER 36 HB2 0.03 -0.11 0.09 -0.04 3.95 3.93 1vveA40 SER 36 HB3 0.02 -0.10 -0.15 -0.04 3.93 3.67 1vveA40 LEU 37 H -0.18 0.10 0.11 -0.55 8.37 7.86 1vveA40 LEU 37 HA -0.02 0.53 0.71 -0.75 4.35 4.82 1vveA40 LEU 37 HB2 -0.03 0.04 0.05 -0.04 1.64 1.65 1vveA40 LEU 37 HB3 -0.13 -0.06 0.19 -0.04 1.64 1.59 1vveA40 LEU 37 HG 0.01 0.10 -0.21 -0.04 1.64 1.49 1vveA40 LEU 37 HD13 0.06 0.01 -0.22 -0.04 0.93 0.74 1vveA40 LEU 37 HD23 -0.03 -0.05 -0.08 -0.04 0.89 0.68 1vveA40 ILE 38 H 0.00 0.32 0.10 -0.55 8.25 8.13 1vveA40 ILE 38 HA 0.07 0.16 0.69 -0.75 4.18 4.35 1vveA40 ILE 38 HB 0.04 -0.02 -0.03 -0.04 1.89 1.84 1vveA40 ILE 38 HG12 0.02 0.01 -0.07 -0.04 1.49 1.40 1vveA40 ILE 38 HG13 0.04 -0.00 -0.11 -0.04 1.21 1.10 1vveA40 ILE 38 HG23 0.10 0.01 0.02 -0.04 0.93 1.02 1vveA40 ILE 38 HD13 0.05 -0.02 -0.52 -0.04 0.88 0.35 1vveA40 GLY 39 H 0.08 0.24 0.19 -0.55 8.43 8.38 1vveA40 GLY 39 HA2 0.03 0.07 0.24 -0.51 4.01 3.84 1vveA40 GLY 39 HA3 0.03 0.12 0.86 -0.51 4.01 4.51 1vveA40 ASN 40 H 0.01 0.23 -0.09 -0.55 8.53 8.13 1vveA40 ASN 40 HA 0.03 0.19 0.83 -0.75 4.76 5.06 1vveA40 ASN 40 HB2 -0.00 0.07 0.06 -0.04 2.88 2.96 1vveA40 ASN 40 HB3 0.00 0.08 0.15 -0.04 2.79 2.98 1vveA40 ASN 40 HD21 0.01 0.03 -0.00 -0.04 7.03 7.02 1vveA40 ASN 40 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 1vveA40 SER 41 H 0.02 0.14 -0.51 -0.55 8.46 7.57 1vveA40 SER 41 HA -0.00 -0.00 0.22 -0.75 4.49 3.95 1vveA40 SER 41 HB2 0.03 -0.03 -0.22 -0.04 3.95 3.69 1vveA40 SER 41 HB3 0.01 0.03 0.18 -0.04 3.93 4.11 1vveA40 GLY 42 H -0.06 -0.05 -0.31 -0.55 8.43 7.47 1vveA40 GLY 42 HA2 -0.10 -0.04 -0.33 -0.51 4.01 3.03 1vveA40 GLY 42 HA3 -0.04 0.21 0.65 -0.51 4.01 4.33 1vveA40 VAL 43 H -0.34 0.57 0.31 -0.55 8.24 8.22 1vveA40 VAL 43 HA -0.12 0.32 0.42 -0.75 4.13 4.00 1vveA40 VAL 43 HB 0.16 -0.09 -0.05 -0.04 2.12 2.09 1vveA40 VAL 43 HG13 0.05 -0.03 -0.07 -0.04 0.97 0.88 1vveA40 VAL 43 HG23 -1.21 0.04 0.18 -0.04 0.95 -0.09 1vveA40 LEU 44 H 0.15 0.26 0.17 -0.55 8.37 8.41 1vveA40 LEU 44 HA -0.07 0.44 0.97 -0.75 4.35 4.94 1vveA40 LEU 44 HB2 -0.03 0.13 -0.10 -0.04 1.64 1.59 1vveA40 LEU 44 HB3 -0.02 0.03 0.14 -0.04 1.64 1.75 1vveA40 LEU 44 HG -0.13 -0.08 -0.42 -0.04 1.64 0.97 1vveA40 LEU 44 HD13 -0.07 -0.00 -0.10 -0.04 0.93 0.72 1vveA40 LEU 44 HD23 -0.05 -0.03 -0.05 -0.04 0.89 0.72 1vveA40 CYS 45 H -0.59 0.44 -0.12 -0.55 8.50 7.69 1vveA40 CYS 45 HA -0.89 0.18 0.46 -0.75 4.58 3.58 1vveA40 CYS 45 HB2 -4.08 -0.02 -0.19 -0.04 2.97 -1.37 1vveA40 CYS 45 HB3 -1.05 -0.05 -0.14 -0.04 2.97 1.69 1vveA40 SER 46 H -0.30 0.72 0.24 -0.55 8.46 8.57 1vveA40 SER 46 HA -0.18 -0.13 1.07 -0.75 4.49 4.50 1vveA40 SER 46 HB2 -0.11 0.10 0.13 -0.04 3.95 4.03 1vveA40 SER 46 HB3 -0.10 0.01 0.03 -0.04 3.93 3.84 1vveA40 GLY 47 H -0.12 0.14 0.14 -0.55 8.43 8.05 1vveA40 GLY 47 HA2 -0.07 0.06 0.29 -0.51 4.01 3.78 1vveA40 GLY 47 HA3 -0.07 0.11 0.47 -0.51 4.01 4.02 1vveA40 GLY 48 H -0.16 0.10 -0.30 -0.55 8.43 7.52 1vveA40 GLY 48 HA2 -0.12 0.17 0.30 -0.51 4.01 3.85 1vveA40 GLY 48 HA3 -0.05 0.03 0.51 -0.51 4.01 4.00 1vveA40 GLU 49 H -0.22 0.06 -0.57 -0.55 8.60 7.32 1vveA40 GLU 49 HA -0.01 0.12 0.85 -0.75 4.29 4.50 1vveA40 GLU 49 HB2 -0.07 0.19 -0.01 -0.04 2.09 2.16 1vveA40 GLU 49 HB3 -0.02 -0.02 -0.04 -0.04 1.99 1.87 1vveA40 GLU 49 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.23 1vveA40 GLU 49 HG3 0.00 0.17 -0.07 -0.04 2.34 2.40 1vveA40 TRP 50 H 0.21 0.15 0.07 -0.55 7.97 7.85 1vveA40 TRP 50 HA -0.03 0.06 0.42 -0.75 4.62 4.31 1vveA40 TRP 50 HB2 0.00 0.01 0.13 -0.04 3.23 3.33 1vveA40 TRP 50 HB3 -0.01 0.00 -0.05 -0.04 3.23 3.13 1vveA40 TRP 50 HD1 0.03 0.02 -0.03 -0.04 7.22 7.20 1vveA40 TRP 50 HE1 0.09 0.12 -0.13 -0.04 10.20 10.24 1vveA40 TRP 50 HE3 -0.12 -0.02 -0.25 -0.04 7.59 7.17 1vveA40 TRP 50 HZ2 0.37 0.09 -0.40 -0.04 7.44 7.45 1vveA40 TRP 50 HZ3 -0.30 -0.06 -0.48 -0.04 7.13 6.25 1vveA40 TRP 50 HH2 -0.92 -0.01 -0.38 -0.04 7.19 5.84 1vveA40 SER 51 H 0.15 0.35 0.25 -0.55 8.46 8.66 1vveA40 SER 51 HA 0.09 0.10 0.63 -0.75 4.49 4.56 1vveA40 SER 51 HB2 0.02 0.09 -0.33 -0.04 3.95 3.68 1vveA40 SER 51 HB3 0.01 0.01 -0.03 -0.04 3.93 3.89 1vveA40 ASP 52 H 0.04 0.11 0.14 -0.55 8.40 8.14 1vveA40 ASP 52 HA 0.02 0.03 0.36 -0.75 4.63 4.28 1vveA40 ASP 52 HB2 0.01 -0.04 -0.50 -0.04 2.71 2.14 1vveA40 ASP 52 HB3 0.00 0.05 0.26 -0.04 2.70 2.97 1vveA40 PRO 53 HA -0.08 0.09 0.58 -0.51 4.44 4.53 1vveA40 PRO 53 HB2 0.21 0.16 -0.03 -0.04 2.28 2.57 1vveA40 PRO 53 HB3 0.15 -0.03 -0.03 -0.04 2.02 2.07 1vveA40 PRO 53 HG2 0.07 0.06 0.03 -0.04 2.03 2.14 1vveA40 PRO 53 HG3 0.09 0.02 -0.04 -0.04 2.03 2.06 1vveA40 PRO 53 HD2 0.04 0.11 0.18 -0.04 3.68 3.97 1vveA40 PRO 53 HD3 0.05 -0.08 0.10 -0.04 3.65 3.69 1vveA40 PRO 54 HA 0.04 0.04 0.68 -0.51 4.44 4.69 1vveA40 PRO 54 HB2 0.05 0.14 -0.03 -0.04 2.28 2.39 1vveA40 PRO 54 HB3 0.02 -0.27 -0.07 -0.04 2.02 1.66 1vveA40 PRO 54 HG2 0.16 0.09 -0.02 -0.04 2.03 2.22 1vveA40 PRO 54 HG3 -0.03 -0.22 0.01 -0.04 2.03 1.74 1vveA40 PRO 54 HD2 -0.00 0.09 0.19 -0.04 3.68 3.91 1vveA40 PRO 54 HD3 -0.17 0.17 0.13 -0.04 3.65 3.74 1vveA40 THR 55 H 0.03 0.70 0.35 -0.55 8.28 8.82 1vveA40 THR 55 HA 0.01 0.22 0.81 -0.75 4.39 4.69 1vveA40 THR 55 HB -0.02 -0.09 0.06 -0.04 4.32 4.23 1vveA40 THR 55 HG23 0.01 0.03 -0.18 -0.04 1.22 1.04 1vveA40 CYS 56 H -0.07 0.12 -0.02 -0.55 8.50 7.98 1vveA40 CYS 56 HA 0.01 0.35 0.58 -0.75 4.58 4.77 1vveA40 CYS 56 HB2 -0.14 -0.08 0.12 -0.04 2.97 2.83 1vveA40 CYS 56 HB3 -0.02 -0.02 0.24 -0.04 2.97 3.13 1vveA40 GLN 57 H 0.02 0.33 -0.03 -0.55 8.47 8.25 1vveA40 GLN 57 HA -0.05 0.20 0.89 -0.75 4.36 4.64 1vveA40 GLN 57 HB2 0.04 0.10 -0.00 -0.04 2.15 2.24 1vveA40 GLN 57 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 1vveA40 GLN 57 HG2 -0.03 -0.15 -0.14 -0.04 2.40 2.05 1vveA40 GLN 57 HG3 0.02 0.06 -0.07 -0.04 2.39 2.36 1vveA40 GLN 57 HE21 0.01 0.03 -0.08 -0.04 6.97 6.89 1vveA40 GLN 57 HE22 0.02 0.05 -0.10 -0.04 7.69 7.62 1vveA40 ILE 58 H 0.16 0.13 0.17 -0.55 8.25 8.16 1vveA40 ILE 58 HA 0.10 0.23 0.82 -0.75 4.18 4.58 1vveA40 ILE 58 HB 0.05 -0.01 0.05 -0.04 1.89 1.94 1vveA40 ILE 58 HG12 0.37 0.03 -0.05 -0.04 1.49 1.80 1vveA40 ILE 58 HG13 0.17 -0.02 0.14 -0.04 1.21 1.47 1vveA40 ILE 58 HG23 -0.02 0.02 0.08 -0.04 0.93 0.97 1vveA40 ILE 58 HD13 0.06 0.01 0.01 -0.04 0.88 0.92 1vveA40 VAL 59 H 0.03 0.28 0.15 -0.55 8.24 8.16 1vveA40 VAL 59 HA 0.01 -0.12 0.91 -0.75 4.13 4.18 1vveA40 VAL 59 HB 0.07 -0.01 0.12 -0.04 2.12 2.25 1vveA40 VAL 59 HG13 0.09 0.02 -0.28 -0.04 0.97 0.76 1vveA40 VAL 59 HG23 0.09 -0.00 -0.10 -0.04 0.95 0.90 1vveA40 LYS 60 H 0.00 0.11 -0.15 -0.55 8.42 7.83 1vveA40 LYS 60 HA -0.00 0.40 0.60 -0.75 4.32 4.56 1vveA40 LYS 60 HB2 -0.01 -0.09 0.18 -0.04 1.87 1.90 1vveA40 LYS 60 HB3 -0.00 0.09 0.10 -0.04 1.79 1.94 1vveA40 LYS 60 HG2 -0.01 0.00 0.05 -0.04 1.46 1.46 1vveA40 LYS 60 HG3 -0.00 0.25 0.10 -0.04 1.46 1.77 1vveA40 LYS 60 HD2 -0.01 -0.17 0.06 -0.04 1.69 1.52 1vveA40 LYS 60 HD3 -0.02 -0.03 0.07 -0.04 1.68 1.66 1vveA40 LYS 60 HE2 -0.06 0.00 0.06 -0.04 2.99 2.96 1vveA40 LYS 60 HE3 -0.04 -0.00 0.03 -0.04 2.99 2.94 1vveA40 CYS 61 H -0.09 0.18 0.04 -0.55 8.50 8.08 1vveA40 CYS 61 HA -0.18 -0.14 0.35 -0.75 4.58 3.86 1vveA40 CYS 61 HB2 -0.59 -0.06 -0.01 -0.04 2.97 2.26 1vveA40 CYS 61 HB3 -0.99 0.15 0.03 -0.04 2.97 2.12 1vveA40 PRO 62 HA 0.06 0.13 0.41 -0.51 4.44 4.53 1vveA40 PRO 62 HB2 0.21 0.02 0.15 -0.04 2.28 2.62 1vveA40 PRO 62 HB3 0.09 0.07 0.09 -0.04 2.02 2.22 1vveA40 PRO 62 HG2 0.34 -0.08 0.01 -0.04 2.03 2.26 1vveA40 PRO 62 HG3 0.11 0.10 0.03 -0.04 2.03 2.23 1vveA40 PRO 62 HD2 -0.29 0.04 -0.09 -0.04 3.68 3.30 1vveA40 PRO 62 HD3 -0.06 0.29 -0.46 -0.04 3.65 3.38 1vveA40 HIS 63 H 0.54 0.13 0.02 -0.55 8.41 8.55 1vveA40 HIS 63 HA 0.65 0.16 0.40 -0.75 4.63 5.08 1vveA40 HIS 63 HB2 0.27 -0.09 -0.42 -0.04 3.26 2.98 1vveA40 HIS 63 HB3 0.26 -0.10 -0.14 -0.04 3.20 3.18 1vveA40 HIS 63 HD2 0.72 -0.08 0.14 -0.04 6.97 7.70 1vveA40 HIS 63 HE1 0.42 -0.12 0.04 -0.04 7.75 8.04 1vveA40 PRO 64 HA -0.40 0.08 0.54 -0.51 4.44 4.15 1vveA40 PRO 64 HB2 -0.45 0.03 0.02 -0.04 2.28 1.84 1vveA40 PRO 64 HB3 -2.18 0.03 -0.03 -0.04 2.02 -0.19 1vveA40 PRO 64 HG2 -0.48 0.01 0.05 -0.04 2.03 1.57 1vveA40 PRO 64 HG3 -2.29 0.09 -0.02 -0.04 2.03 -0.24 1vveA40 PRO 64 HD2 0.15 0.15 0.06 -0.04 3.68 3.99 1vveA40 PRO 64 HD3 0.17 0.16 0.04 -0.04 3.65 3.98 1vveA40 THR 65 H 0.02 0.28 0.10 -0.55 8.28 8.14 1vveA40 THR 65 HA 0.03 0.13 0.72 -0.75 4.39 4.51 1vveA40 THR 65 HB 0.03 0.02 0.04 -0.04 4.32 4.37 1vveA40 THR 65 HG23 0.13 0.03 -0.20 -0.04 1.22 1.14 1vveA40 ILE 66 H -0.04 -0.01 0.12 -0.55 8.25 7.77 1vveA40 ILE 66 HA -0.11 0.07 0.34 -0.75 4.18 3.73 1vveA40 ILE 66 HB -0.42 0.23 0.01 -0.04 1.89 1.67 1vveA40 ILE 66 HG12 -0.11 -0.11 -0.44 -0.04 1.49 0.79 1vveA40 ILE 66 HG13 -0.18 -0.08 0.09 -0.04 1.21 0.99 1vveA40 ILE 66 HG23 -0.41 -0.04 -0.66 -0.04 0.93 -0.22 1vveA40 ILE 66 HD13 -0.32 -0.03 -0.40 -0.04 0.88 0.09 1vveA40 SER 67 H -0.10 0.20 0.15 -0.55 8.46 8.16 1vveA40 SER 67 HA -0.04 0.04 0.45 -0.75 4.49 4.19 1vveA40 SER 67 HB2 -0.10 -0.10 0.14 -0.04 3.95 3.84 1vveA40 SER 67 HB3 -0.10 0.10 0.02 -0.04 3.93 3.91 1vveA40 ASN 68 H -0.00 0.19 0.24 -0.55 8.53 8.41 1vveA40 ASN 68 HA 0.09 0.04 0.33 -0.75 4.76 4.46 1vveA40 ASN 68 HB2 -0.07 0.13 -0.34 -0.04 2.88 2.55 1vveA40 ASN 68 HB3 0.09 -0.03 0.22 -0.04 2.79 3.03 1vveA40 ASN 68 HD21 0.06 0.02 0.07 -0.04 7.03 7.14 1vveA40 ASN 68 HD22 0.02 -0.00 0.03 -0.04 7.74 7.75 1vveA40 GLY 69 H 0.06 0.19 -0.49 -0.55 8.43 7.65 1vveA40 GLY 69 HA2 -0.06 -0.11 0.93 -0.51 4.01 4.27 1vveA40 GLY 69 HA3 -0.07 -0.10 0.06 -0.51 4.01 3.39 1vveA40 TYR 70 H 0.12 0.23 0.01 -0.55 8.29 8.10 1vveA40 TYR 70 HA 0.10 0.14 0.30 -0.75 4.56 4.35 1vveA40 TYR 70 HB2 -0.10 -0.05 0.16 -0.04 3.06 3.04 1vveA40 TYR 70 HB3 -0.04 -0.05 -0.06 -0.04 2.98 2.80 1vveA40 TYR 70 HD2 -0.04 -0.04 -0.39 -0.04 7.15 6.64 1vveA40 TYR 70 HE2 0.00 -0.10 -0.20 -0.04 6.85 6.51 1vveA40 LEU 71 H 0.17 0.19 0.19 -0.55 8.37 8.37 1vveA40 LEU 71 HA -0.31 0.07 1.15 -0.75 4.35 4.51 1vveA40 LEU 71 HB2 -0.48 -0.13 -0.20 -0.04 1.64 0.79 1vveA40 LEU 71 HB3 -1.43 -0.01 -0.65 -0.04 1.64 -0.49 1vveA40 LEU 71 HG -0.53 -0.02 -0.17 -0.04 1.64 0.89 1vveA40 LEU 71 HD13 -0.27 -0.04 -0.07 -0.04 0.93 0.51 1vveA40 LEU 71 HD23 0.00 -0.03 -0.10 -0.04 0.89 0.72 1vveA40 SER 72 H -0.10 0.37 0.23 -0.55 8.46 8.42 1vveA40 SER 72 HA 0.10 0.21 0.88 -0.75 4.49 4.92 1vveA40 SER 72 HB2 0.16 0.05 0.01 -0.04 3.95 4.13 1vveA40 SER 72 HB3 0.03 0.01 0.05 -0.04 3.93 3.97 1vveA40 SER 73 H -0.08 0.09 0.15 -0.55 8.46 8.08 1vveA40 SER 73 HA -0.01 0.06 0.41 -0.75 4.49 4.19 1vveA40 SER 73 HB2 -0.06 -0.02 0.24 -0.04 3.95 4.06 1vveA40 SER 73 HB3 -0.08 -0.12 0.24 -0.04 3.93 3.93 1vveA40 GLY 74 H 0.01 -0.03 -0.31 -0.55 8.43 7.55 1vveA40 GLY 74 HA2 0.09 0.01 0.28 -0.51 4.01 3.88 1vveA40 GLY 74 HA3 0.06 0.11 0.52 -0.51 4.01 4.19 1vveA40 PHE 75 H 0.27 0.12 0.05 -0.55 8.34 8.24 1vveA40 PHE 75 HA 0.31 0.19 0.72 -0.75 4.62 5.09 1vveA40 PHE 75 HB2 0.05 0.02 0.04 -0.04 3.15 3.22 1vveA40 PHE 75 HB3 0.00 -0.00 0.06 -0.04 3.06 3.08 1vveA40 PHE 75 HD2 -0.01 -0.03 -0.16 -0.04 7.28 7.03 1vveA40 PHE 75 HE2 -0.73 -0.03 -0.11 -0.04 7.38 6.47 1vveA40 PHE 75 HZ 0.05 -0.04 -0.17 -0.04 7.32 7.11 1vveA40 LYS 76 H -1.35 0.25 0.12 -0.55 8.42 6.89 1vveA40 LYS 76 HA -0.61 0.10 0.54 -0.75 4.32 3.60 1vveA40 LYS 76 HB2 -0.47 0.14 -0.43 -0.04 1.87 1.06 1vveA40 LYS 76 HB3 -1.04 0.03 -0.24 -0.04 1.79 0.49 1vveA40 LYS 76 HG2 -0.32 -0.26 0.11 -0.04 1.46 0.95 1vveA40 LYS 76 HG3 -0.24 0.03 0.12 -0.04 1.46 1.34 1vveA40 LYS 76 HD2 -0.26 0.01 -0.05 -0.04 1.69 1.35 1vveA40 LYS 76 HD3 -0.23 0.20 0.05 -0.04 1.68 1.66 1vveA40 LYS 76 HE2 -0.10 0.01 0.02 -0.04 2.99 2.87 1vveA40 LYS 76 HE3 -0.09 0.01 0.02 -0.04 2.99 2.88 1vveA40 ARG 77 H -0.27 0.14 0.13 -0.55 8.46 7.90 1vveA40 ARG 77 HA 0.24 0.07 0.45 -0.75 4.34 4.35 1vveA40 ARG 77 HB2 -0.05 -0.03 0.17 -0.04 1.90 1.95 1vveA40 ARG 77 HB3 0.03 0.03 0.05 -0.04 1.80 1.87 1vveA40 ARG 77 HG2 0.17 0.02 0.03 -0.04 1.67 1.85 1vveA40 ARG 77 HG3 0.02 -0.02 0.08 -0.04 1.67 1.71 1vveA40 ARG 77 HD2 0.06 -0.00 0.02 -0.04 3.22 3.26 1vveA40 ARG 77 HD3 0.03 0.00 0.03 -0.04 3.22 3.24 1vveA40 SER 78 H -0.20 0.05 -0.11 -0.55 8.46 7.65 1vveA40 SER 78 HA 0.08 0.28 0.85 -0.75 4.49 4.96 1vveA40 SER 78 HB2 -0.06 -0.12 0.03 -0.04 3.95 3.77 1vveA40 SER 78 HB3 -0.03 0.07 0.00 -0.04 3.93 3.93 1vveA40 TYR 79 H 0.36 0.28 0.07 -0.55 8.29 8.44 1vveA40 TYR 79 HA -0.00 0.15 0.62 -0.75 4.56 4.58 1vveA40 TYR 79 HB2 -0.21 -0.06 0.06 -0.04 3.06 2.81 1vveA40 TYR 79 HB3 -0.20 -0.00 0.11 -0.04 2.98 2.84 1vveA40 TYR 79 HD2 0.31 0.10 -0.08 -0.04 7.15 7.44 1vveA40 TYR 79 HE2 0.31 0.17 -0.02 -0.04 6.85 7.27 1vveA40 SER 80 H 0.09 0.19 -0.06 -0.55 8.46 8.14 1vveA40 SER 80 HA 0.02 0.24 0.42 -0.75 4.49 4.42 1vveA40 SER 80 HB2 0.01 0.16 -0.20 -0.04 3.95 3.88 1vveA40 SER 80 HB3 0.04 -0.01 -0.05 -0.04 3.93 3.87 1vveA40 TYR 81 H 0.01 0.29 0.06 -0.55 8.29 8.10 1vveA40 TYR 81 HA -0.06 -0.13 0.31 -0.75 4.56 3.93 1vveA40 TYR 81 HB2 -0.01 -0.12 -0.08 -0.04 3.06 2.81 1vveA40 TYR 81 HB3 -0.01 0.11 -0.45 -0.04 2.98 2.59 1vveA40 TYR 81 HD2 0.00 0.02 -0.01 -0.04 7.15 7.12 1vveA40 TYR 81 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 1vveA40 ASN 82 H -0.43 0.01 -0.03 -0.55 8.53 7.53 1vveA40 ASN 82 HA -0.29 -0.05 0.12 -0.75 4.76 3.80 1vveA40 ASN 82 HB2 -0.96 -0.05 -0.34 -0.04 2.88 1.49 1vveA40 ASN 82 HB3 -0.07 0.27 0.44 -0.04 2.79 3.39 1vveA40 ASN 82 HD21 -0.13 0.03 -0.02 -0.04 7.03 6.88 1vveA40 ASN 82 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.67 1vveA40 ASP 83 H 0.02 0.14 0.15 -0.55 8.40 8.16 1vveA40 ASP 83 HA 0.15 0.05 0.38 -0.75 4.63 4.45 1vveA40 ASP 83 HB2 0.13 0.06 -0.64 -0.04 2.71 2.22 1vveA40 ASP 83 HB3 0.45 -0.09 0.25 -0.04 2.70 3.26 1vveA40 ASN 84 H 0.10 0.02 0.02 -0.55 8.53 8.12 1vveA40 ASN 84 HA 0.21 0.21 0.72 -0.75 4.76 5.15 1vveA40 ASN 84 HB2 0.06 -0.04 0.01 -0.04 2.88 2.87 1vveA40 ASN 84 HB3 0.06 -0.06 0.10 -0.04 2.79 2.85 1vveA40 ASN 84 HD21 0.03 -0.18 -0.21 -0.04 7.03 6.62 1vveA40 ASN 84 HD22 0.09 0.54 -0.01 -0.04 7.74 8.32 1vveA40 VAL 85 H 0.05 0.85 0.24 -0.55 8.24 8.82 1vveA40 VAL 85 HA -0.13 0.11 0.84 -0.75 4.13 4.19 1vveA40 VAL 85 HB -0.84 -0.03 -0.17 -0.04 2.12 1.03 1vveA40 VAL 85 HG13 -0.08 0.07 -0.19 -0.04 0.97 0.73 1vveA40 VAL 85 HG23 -1.00 -0.01 -0.11 -0.04 0.95 -0.20 1vveA40 ASP 86 H -0.18 0.07 0.14 -0.55 8.40 7.87 1vveA40 ASP 86 HA -0.14 0.21 0.86 -0.75 4.63 4.80 1vveA40 ASP 86 HB2 -0.08 -0.02 0.17 -0.04 2.71 2.74 1vveA40 ASP 86 HB3 -0.10 -0.13 0.17 -0.04 2.70 2.59 1vveA40 PHE 87 H 0.00 0.81 0.29 -0.55 8.34 8.88 1vveA40 PHE 87 HA -0.22 0.13 0.63 -0.75 4.62 4.41 1vveA40 PHE 87 HB2 -0.13 -0.11 0.16 -0.04 3.15 3.03 1vveA40 PHE 87 HB3 -0.19 -0.04 -0.16 -0.04 3.06 2.64 1vveA40 PHE 87 HD2 -0.16 0.08 -0.46 -0.04 7.28 6.70 1vveA40 PHE 87 HE2 -0.24 0.03 -0.32 -0.04 7.38 6.82 1vveA40 PHE 87 HZ -0.65 -0.10 -0.13 -0.04 7.32 6.40 1vveA40 LYS 88 H -0.46 0.89 0.22 -0.55 8.42 8.52 1vveA40 LYS 88 HA -0.18 0.05 0.83 -0.75 4.32 4.26 1vveA40 LYS 88 HB2 -0.33 -0.21 -0.06 -0.04 1.87 1.24 1vveA40 LYS 88 HB3 -0.83 0.08 0.07 -0.04 1.79 1.08 1vveA40 LYS 88 HG2 -0.07 -0.06 -0.05 -0.04 1.46 1.24 1vveA40 LYS 88 HG3 0.05 -0.04 -0.04 -0.04 1.46 1.39 1vveA40 LYS 88 HD2 -0.07 0.22 -0.15 -0.04 1.69 1.65 1vveA40 LYS 88 HD3 -0.07 -0.05 0.02 -0.04 1.68 1.54 1vveA40 LYS 88 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.88 1vveA40 LYS 88 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.98 1vveA40 CYS 89 H -0.12 0.04 -0.07 -0.55 8.50 7.81 1vveA40 CYS 89 HA -0.07 -0.11 0.39 -0.75 4.58 4.03 1vveA40 CYS 89 HB2 -0.04 -0.11 0.12 -0.04 2.97 2.89 1vveA40 CYS 89 HB3 -0.01 0.07 -0.06 -0.04 2.97 2.94 1vveA40 LYS 90 H 0.10 0.54 0.48 -0.55 8.42 8.98 1vveA40 LYS 90 HA 0.39 0.00 0.33 -0.75 4.32 4.29 1vveA40 LYS 90 HB2 0.29 0.12 0.33 -0.04 1.87 2.56 1vveA40 LYS 90 HB3 0.28 -0.08 0.13 -0.04 1.79 2.08 1vveA40 LYS 90 HG2 0.31 -0.02 -0.31 -0.04 1.46 1.40 1vveA40 LYS 90 HG3 0.17 -0.16 0.11 -0.04 1.46 1.54 1vveA40 LYS 90 HD2 0.18 -0.01 -0.01 -0.04 1.69 1.81 1vveA40 LYS 90 HD3 0.26 0.04 -0.06 -0.04 1.68 1.88 1vveA40 LYS 90 HE2 0.07 -0.05 -0.03 -0.04 2.99 2.94 1vveA40 LYS 90 HE3 0.08 -0.02 0.00 -0.04 2.99 3.01 1vveA40 TYR 91 H 0.33 0.20 0.03 -0.55 8.29 8.30 1vveA40 TYR 91 HA -0.02 0.14 0.58 -0.75 4.56 4.50 1vveA40 TYR 91 HB2 0.02 0.12 -0.38 -0.04 3.06 2.78 1vveA40 TYR 91 HB3 -0.05 -0.04 -0.08 -0.04 2.98 2.77 1vveA40 TYR 91 HD2 -0.09 0.07 -0.13 -0.04 7.15 6.96 1vveA40 TYR 91 HE2 -0.05 -0.01 0.01 -0.04 6.85 6.76 1vveA40 GLY 92 H -0.69 0.17 0.11 -0.55 8.43 7.47 1vveA40 GLY 92 HA2 -0.25 -0.01 0.31 -0.51 4.01 3.56 1vveA40 GLY 92 HA3 -0.29 0.03 0.36 -0.51 4.01 3.60 1vveA40 TYR 93 H -0.11 0.06 -0.54 -0.55 8.29 7.16 1vveA40 TYR 93 HA -0.01 0.28 0.85 -0.75 4.56 4.92 1vveA40 TYR 93 HB2 0.00 -0.14 -0.22 -0.04 3.06 2.66 1vveA40 TYR 93 HB3 -0.01 -0.08 -0.30 -0.04 2.98 2.55 1vveA40 TYR 93 HD2 0.04 -0.12 -0.04 -0.04 7.15 6.99 1vveA40 TYR 93 HE2 0.04 -0.10 -0.03 -0.04 6.85 6.72 1vveA40 LYS 94 H 0.11 0.68 0.23 -0.55 8.42 8.89 1vveA40 LYS 94 HA 0.00 0.16 0.86 -0.75 4.32 4.59 1vveA40 LYS 94 HB2 0.02 0.00 -0.07 -0.04 1.87 1.78 1vveA40 LYS 94 HB3 0.01 -0.04 -0.05 -0.04 1.79 1.67 1vveA40 LYS 94 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.43 1vveA40 LYS 94 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.36 1vveA40 LYS 94 HD2 -0.01 0.01 -0.34 -0.04 1.69 1.31 1vveA40 LYS 94 HD3 -0.01 0.02 -0.08 -0.04 1.68 1.56 1vveA40 LYS 94 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1vveA40 LYS 94 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.86 1vveA40 LEU 95 H -0.02 0.19 0.05 -0.55 8.37 8.04 1vveA40 LEU 95 HA -0.06 -0.01 -0.01 -0.75 4.35 3.52 1vveA40 LEU 95 HB2 -0.03 0.02 0.08 -0.04 1.64 1.67 1vveA40 LEU 95 HB3 -0.07 -0.02 -0.25 -0.04 1.64 1.26 1vveA40 LEU 95 HG -0.05 -0.02 -0.11 -0.04 1.64 1.42 1vveA40 LEU 95 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.79 1vveA40 LEU 95 HD23 -0.11 0.01 -0.27 -0.04 0.89 0.48 1vveA40 SER 96 H -0.07 0.46 0.11 -0.55 8.46 8.42 1vveA40 SER 96 HA -0.03 0.10 0.59 -0.75 4.49 4.39 1vveA40 SER 96 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.97 1vveA40 SER 96 HB3 -0.05 0.23 0.33 -0.04 3.93 4.39 1vveA40 GLY 97 H -0.03 0.26 0.03 -0.55 8.43 8.13 1vveA40 GLY 97 HA2 -0.03 -0.00 0.30 -0.51 4.01 3.77 1vveA40 GLY 97 HA3 -0.06 0.27 0.78 -0.51 4.01 4.49 1vveA40 SER 98 H -0.09 0.19 -0.18 -0.55 8.46 7.83 1vveA40 SER 98 HA 0.00 0.10 0.73 -0.75 4.49 4.56 1vveA40 SER 98 HB2 -0.01 0.17 -0.30 -0.04 3.95 3.77 1vveA40 SER 98 HB3 0.04 0.04 -0.15 -0.04 3.93 3.83 1vveA40 SER 99 H 0.02 0.21 0.08 -0.55 8.46 8.22 1vveA40 SER 99 HA 0.12 0.08 0.51 -0.75 4.49 4.44 1vveA40 SER 99 HB2 0.03 0.10 0.21 -0.04 3.95 4.25 1vveA40 SER 99 HB3 0.01 -0.02 0.12 -0.04 3.93 4.00 1vveA40 SER 100 H 0.11 0.07 -0.62 -0.55 8.46 7.47 1vveA40 SER 100 HA 0.04 0.18 0.86 -0.75 4.49 4.81 1vveA40 SER 100 HB2 0.03 0.03 -0.03 -0.04 3.95 3.93 1vveA40 SER 100 HB3 0.03 -0.03 -0.26 -0.04 3.93 3.63 1vveA40 SER 101 H 0.06 0.58 0.18 -0.55 8.46 8.73 1vveA40 SER 101 HA 0.18 0.28 0.96 -0.75 4.49 5.16 1vveA40 SER 101 HB2 0.39 -0.08 -0.12 -0.04 3.95 4.10 1vveA40 SER 101 HB3 0.40 -0.03 -0.42 -0.04 3.93 3.84 1vveA40 THR 102 H 0.37 0.65 0.27 -0.55 8.28 9.02 1vveA40 THR 102 HA 0.51 0.23 0.60 -0.75 4.39 4.98 1vveA40 THR 102 HB 0.04 -0.06 -0.08 -0.04 4.32 4.18 1vveA40 THR 102 HG23 -0.00 -0.02 -0.65 -0.04 1.22 0.51 1vveA40 CYS 103 H -0.16 0.60 0.21 -0.55 8.50 8.60 1vveA40 CYS 103 HA -1.31 0.20 0.56 -0.75 4.58 3.27 1vveA40 CYS 103 HB2 -1.41 -0.03 0.13 -0.04 2.97 1.62 1vveA40 CYS 103 HB3 -0.27 0.21 -0.00 -0.04 2.97 2.87 1vveA40 SER 104 H -0.25 0.18 0.36 -0.55 8.46 8.20 1vveA40 SER 104 HA -0.18 -0.08 0.51 -0.75 4.49 3.99 1vveA40 SER 104 HB2 -0.08 -0.05 0.11 -0.04 3.95 3.89 1vveA40 SER 104 HB3 -0.05 0.10 -0.07 -0.04 3.93 3.87 1vveA40 PRO 105 HA 0.05 -0.02 0.54 -0.51 4.44 4.51 1vveA40 PRO 105 HB2 0.08 0.06 -0.06 -0.04 2.28 2.32 1vveA40 PRO 105 HB3 0.19 0.05 -0.01 -0.04 2.02 2.21 1vveA40 PRO 105 HG2 0.07 0.05 0.12 -0.04 2.03 2.23 1vveA40 PRO 105 HG3 0.21 0.05 0.08 -0.04 2.03 2.33 1vveA40 PRO 105 HD2 -0.01 0.12 0.20 -0.04 3.68 3.95 1vveA40 PRO 105 HD3 -0.01 0.10 0.23 -0.04 3.65 3.94 1vveA40 GLY 106 H 0.00 0.07 0.28 -0.55 8.43 8.23 1vveA40 GLY 106 HA2 0.01 0.04 0.29 -0.51 4.01 3.83 1vveA40 GLY 106 HA3 -0.00 0.18 0.70 -0.51 4.01 4.37 1vveA40 ASN 107 H -0.06 0.05 -0.07 -0.55 8.53 7.90 1vveA40 ASN 107 HA -0.09 0.03 -0.35 -0.75 4.76 3.59 1vveA40 ASN 107 HB2 -0.02 0.16 0.53 -0.04 2.88 3.51 1vveA40 ASN 107 HB3 -0.02 0.12 0.11 -0.04 2.79 2.95 1vveA40 ASN 107 HD21 -0.01 0.51 -0.04 -0.04 7.03 7.45 1vveA40 ASN 107 HD22 0.01 -0.14 -0.24 -0.04 7.74 7.33 1vveA40 THR 108 H -0.26 0.23 0.06 -0.55 8.28 7.76 1vveA40 THR 108 HA -0.06 0.09 0.40 -0.75 4.39 4.06 1vveA40 THR 108 HB -0.02 -0.07 -0.13 -0.04 4.32 4.05 1vveA40 THR 108 HG23 0.02 0.07 0.11 -0.04 1.22 1.38 1vveA40 TRP 109 H 0.13 0.20 0.00 -0.55 7.97 7.76 1vveA40 TRP 109 HA -0.01 0.19 0.72 -0.75 4.62 4.76 1vveA40 TRP 109 HB2 0.02 -0.06 0.04 -0.04 3.23 3.19 1vveA40 TRP 109 HB3 0.07 0.07 -0.02 -0.04 3.23 3.30 1vveA40 TRP 109 HD1 0.03 -0.02 -0.41 -0.04 7.22 6.78 1vveA40 TRP 109 HE1 -0.12 0.00 -0.37 -0.04 10.20 9.67 1vveA40 TRP 109 HE3 -0.01 -0.03 -0.29 -0.04 7.59 7.22 1vveA40 TRP 109 HZ2 -3.54 0.01 -0.09 -0.04 7.44 3.79 1vveA40 TRP 109 HZ3 -0.08 0.16 0.05 -0.04 7.13 7.22 1vveA40 TRP 109 HH2 -0.30 0.13 0.00 -0.04 7.19 6.98 1vveA40 LYS 110 H 0.13 0.39 0.16 -0.55 8.42 8.54 1vveA40 LYS 110 HA 0.11 0.05 0.61 -0.75 4.32 4.34 1vveA40 LYS 110 HB2 0.04 0.05 0.13 -0.04 1.87 2.04 1vveA40 LYS 110 HB3 0.05 0.01 0.02 -0.04 1.79 1.83 1vveA40 LYS 110 HG2 0.05 0.00 -0.33 -0.04 1.46 1.14 1vveA40 LYS 110 HG3 0.00 -0.01 -0.13 -0.04 1.46 1.28 1vveA40 LYS 110 HD2 0.01 0.03 -0.06 -0.04 1.69 1.63 1vveA40 LYS 110 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1vveA40 LYS 110 HE2 0.02 -0.01 -0.13 -0.04 2.99 2.82 1vveA40 LYS 110 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 1vveA40 PRO 111 HA 0.05 0.02 0.32 -0.51 4.44 4.33 1vveA40 PRO 111 HB2 0.03 0.03 0.05 -0.04 2.28 2.35 1vveA40 PRO 111 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 1vveA40 PRO 111 HG2 0.05 0.05 -0.09 -0.04 2.03 2.00 1vveA40 PRO 111 HG3 0.04 0.01 0.07 -0.04 2.03 2.12 1vveA40 PRO 111 HD2 0.12 0.27 0.36 -0.04 3.68 4.38 1vveA40 PRO 111 HD3 0.07 0.06 0.26 -0.04 3.65 4.00 1vveA40 GLU 112 H 0.03 0.06 0.09 -0.55 8.60 8.23 1vveA40 GLU 112 HA 0.03 -0.03 0.40 -0.75 4.29 3.94 1vveA40 GLU 112 HB2 0.01 -0.03 0.15 -0.04 2.09 2.17 1vveA40 GLU 112 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.01 1vveA40 GLU 112 HG2 -0.02 -0.05 0.00 -0.04 2.34 2.23 1vveA40 GLU 112 HG3 -0.04 0.23 -0.22 -0.04 2.34 2.28 1vveA40 LEU 113 H 0.02 0.01 0.25 -0.55 8.37 8.10 1vveA40 LEU 113 HA -0.25 0.07 0.34 -0.75 4.35 3.77 1vveA40 LEU 113 HB2 -0.03 -0.06 0.23 -0.04 1.64 1.74 1vveA40 LEU 113 HB3 -0.18 0.01 0.01 -0.04 1.64 1.44 1vveA40 LEU 113 HG -0.65 0.04 -0.00 -0.04 1.64 0.99 1vveA40 LEU 113 HD13 -0.01 0.04 -0.00 -0.04 0.93 0.92 1vveA40 LEU 113 HD23 -0.04 -0.07 0.09 -0.04 0.89 0.83 1vveA40 PRO 114 HA -0.17 0.09 0.25 -0.51 4.44 4.10 1vveA40 PRO 114 HB2 -0.22 -0.14 -0.27 -0.04 2.28 1.61 1vveA40 PRO 114 HB3 -0.16 -0.06 -0.37 -0.04 2.02 1.39 1vveA40 PRO 114 HG2 -1.03 -0.09 -0.13 -0.04 2.03 0.73 1vveA40 PRO 114 HG3 -0.48 0.14 0.07 -0.04 2.03 1.72 1vveA40 PRO 114 HD2 -1.48 -0.04 0.10 -0.04 3.68 2.22 1vveA40 PRO 114 HD3 -0.51 0.29 0.11 -0.04 3.65 3.50 1vveA40 LYS 115 H -0.12 0.11 -0.04 -0.55 8.42 7.81 1vveA40 LYS 115 HA -0.14 0.03 0.88 -0.75 4.32 4.34 1vveA40 LYS 115 HB2 -0.09 0.11 -0.08 -0.04 1.87 1.77 1vveA40 LYS 115 HB3 -0.08 -0.02 0.27 -0.04 1.79 1.92 1vveA40 LYS 115 HG2 -0.08 -0.02 -0.09 -0.04 1.46 1.23 1vveA40 LYS 115 HG3 -0.09 -0.02 -0.03 -0.04 1.46 1.28 1vveA40 LYS 115 HD2 -0.06 -0.03 -0.00 -0.04 1.69 1.56 1vveA40 LYS 115 HD3 -0.06 0.05 -0.01 -0.04 1.68 1.62 1vveA40 LYS 115 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1vveA40 LYS 115 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.91 1vveA40 CYS 116 H -0.11 0.17 -0.08 -0.55 8.50 7.92 1vveA40 CYS 116 HA -0.03 -0.09 -0.09 -0.75 4.58 3.62 1vveA40 CYS 116 HB2 -0.05 -0.08 -0.19 -0.04 2.97 2.61 1vveA40 CYS 116 HB3 -0.10 0.07 0.05 -0.04 2.97 2.95 1vveA40 VAL 117 H -0.02 0.73 0.40 -0.55 8.24 8.81 1vveA40 VAL 117 HA -0.14 0.18 0.86 -0.75 4.13 4.28 1vveA40 VAL 117 HB -0.01 -0.15 0.16 -0.04 2.12 2.08 1vveA40 VAL 117 HG13 -0.06 0.04 0.03 -0.04 0.97 0.94 1vveA40 VAL 117 HG23 -0.02 0.02 0.21 -0.04 0.95 1.12 1vveA40 ARG 118 H 0.01 0.16 0.11 -0.55 8.46 8.19 1vveA40 ARG 118 HA 0.32 0.34 0.77 -0.75 4.34 5.01 1vveA40 ARG 118 HB2 0.08 -0.02 0.13 -0.04 1.90 2.05 1vveA40 ARG 118 HB3 0.18 0.06 0.11 -0.04 1.80 2.11 1vveA40 ARG 118 HG2 0.31 0.04 -0.00 -0.04 1.67 1.98 1vveA40 ARG 118 HG3 0.09 0.03 -0.27 -0.04 1.67 1.48 1vveA40 ARG 118 HD2 0.00 -0.04 0.10 -0.04 3.22 3.24 1vveA40 ARG 118 HD3 0.01 0.01 0.03 -0.04 3.22 3.23