============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 9 1.000 -7.303 2.195 -6.294 -99.200 -91.000 TYR 12 0.840 -2.137 4.559 -2.936 -99.200 -91.000 PHE 19 1.000 3.666 4.224 -1.085 -99.200 -91.000 TRP 30 1.040 8.223 -6.222 0.316 -99.200 -91.000 TRP6 30 1.020 7.872 -4.063 1.151 -99.200 -91.000 TRP 78 1.040 9.231 0.375 4.942 -99.200 -91.000 TRP6 78 1.020 10.792 1.310 6.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv7A2 ASP 1 HA -0.00 -0.03 0.13 -0.75 4.63 3.98 2jv7A2 ASP 1 HB2 0.01 -0.00 -0.03 -0.04 2.71 2.64 2jv7A2 ASP 1 HB3 0.00 -0.13 0.08 -0.04 2.70 2.61 2jv7A2 GLN 2 H -0.00 0.09 -0.03 -0.55 8.47 7.98 2jv7A2 GLN 2 HA 0.00 0.10 0.60 -0.75 4.36 4.31 2jv7A2 GLN 2 HB2 -0.03 0.02 0.19 -0.04 2.15 2.28 2jv7A2 GLN 2 HB3 -0.04 0.15 -0.15 -0.04 2.02 1.93 2jv7A2 GLN 2 HG2 -0.02 -0.03 0.09 -0.04 2.40 2.40 2jv7A2 GLN 2 HG3 -0.04 0.00 -0.02 -0.04 2.39 2.29 2jv7A2 GLN 2 HE21 -0.02 0.03 -0.06 -0.04 6.97 6.88 2jv7A2 GLN 2 HE22 -0.04 0.04 -0.12 -0.04 7.69 7.54 2jv7A2 PRO 3 HA 0.01 0.08 0.35 -0.51 4.44 4.36 2jv7A2 PRO 3 HB2 0.02 -0.03 -0.06 -0.04 2.28 2.17 2jv7A2 PRO 3 HB3 0.01 0.05 0.10 -0.04 2.02 2.15 2jv7A2 PRO 3 HG2 0.02 0.07 -0.01 -0.04 2.03 2.06 2jv7A2 PRO 3 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 2jv7A2 PRO 3 HD2 0.02 0.11 -0.09 -0.04 3.68 3.68 2jv7A2 PRO 3 HD3 0.01 0.08 -0.08 -0.04 3.65 3.62 2jv7A2 SER 4 H 0.02 0.08 -0.73 -0.55 8.46 7.29 2jv7A2 SER 4 HA 0.02 0.22 0.53 -0.75 4.49 4.51 2jv7A2 SER 4 HB2 0.04 -0.26 -0.06 -0.04 3.95 3.63 2jv7A2 SER 4 HB3 0.03 -0.08 0.19 -0.04 3.93 4.04 2jv7A2 VAL 5 H 0.05 0.18 0.17 -0.55 8.24 8.09 2jv7A2 VAL 5 HA 0.08 0.22 0.65 -0.75 4.13 4.33 2jv7A2 VAL 5 HB 0.11 0.08 0.11 -0.04 2.12 2.38 2jv7A2 VAL 5 HG13 0.04 0.02 0.12 -0.04 0.97 1.11 2jv7A2 VAL 5 HG23 0.11 -0.02 -0.10 -0.04 0.95 0.91 2jv7A2 GLY 6 H 0.09 0.10 0.09 -0.55 8.43 8.16 2jv7A2 GLY 6 HA2 0.16 0.15 0.45 -0.51 4.01 4.26 2jv7A2 GLY 6 HA3 0.07 0.10 0.31 -0.51 4.01 3.98 2jv7A2 ASP 7 H 0.08 0.02 -0.24 -0.55 8.40 7.71 2jv7A2 ASP 7 HA 0.07 0.12 0.39 -0.75 4.63 4.45 2jv7A2 ASP 7 HB2 0.04 -0.11 -0.09 -0.04 2.71 2.52 2jv7A2 ASP 7 HB3 0.04 0.10 -0.06 -0.04 2.70 2.74 2jv7A2 ALA 8 H 0.08 0.09 -0.64 -0.55 8.40 7.39 2jv7A2 ALA 8 HA 0.02 0.16 0.47 -0.75 4.34 4.23 2jv7A2 ALA 8 HB3 -0.04 0.11 0.20 -0.04 1.41 1.64 2jv7A2 PHE 9 H 0.28 0.36 -0.26 -0.55 8.34 8.16 2jv7A2 PHE 9 HA 0.17 -0.01 0.40 -0.75 4.62 4.43 2jv7A2 PHE 9 HB2 0.05 0.23 0.23 -0.04 3.15 3.61 2jv7A2 PHE 9 HB3 0.06 -0.03 0.05 -0.04 3.06 3.11 2jv7A2 PHE 9 HD2 0.08 0.15 0.08 -0.04 7.28 7.55 2jv7A2 PHE 9 HE2 0.08 -0.02 -0.00 -0.04 7.38 7.39 2jv7A2 PHE 9 HZ 0.05 -0.00 -0.00 -0.04 7.32 7.32 2jv7A2 ASP 10 H 0.19 0.33 -0.18 -0.55 8.40 8.19 2jv7A2 ASP 10 HA 0.09 -0.04 0.27 -0.75 4.63 4.19 2jv7A2 ASP 10 HB2 0.07 -0.04 0.14 -0.04 2.71 2.84 2jv7A2 ASP 10 HB3 0.07 0.18 0.15 -0.04 2.70 3.07 2jv7A2 LYS 11 H 0.08 0.38 -0.31 -0.55 8.42 8.02 2jv7A2 LYS 11 HA 0.05 -0.03 0.47 -0.75 4.32 4.06 2jv7A2 LYS 11 HB2 0.04 -0.06 0.16 -0.04 1.87 1.98 2jv7A2 LYS 11 HB3 0.05 0.13 0.19 -0.04 1.79 2.13 2jv7A2 LYS 11 HG2 0.03 -0.13 0.08 -0.04 1.46 1.40 2jv7A2 LYS 11 HG3 0.03 0.26 0.09 -0.04 1.46 1.80 2jv7A2 LYS 11 HD2 0.06 0.03 -0.06 -0.04 1.69 1.67 2jv7A2 LYS 11 HD3 0.06 -0.10 0.05 -0.04 1.68 1.64 2jv7A2 LYS 11 HE2 0.04 -0.07 0.02 -0.04 2.99 2.94 2jv7A2 LYS 11 HE3 0.03 -0.07 0.04 -0.04 2.99 2.95 2jv7A2 TYR 12 H 0.14 0.63 0.12 -0.55 8.29 8.62 2jv7A2 TYR 12 HA -0.01 0.01 0.45 -0.75 4.56 4.26 2jv7A2 TYR 12 HB2 -0.18 0.05 0.10 -0.04 3.06 2.99 2jv7A2 TYR 12 HB3 -0.08 -0.06 0.25 -0.04 2.98 3.05 2jv7A2 TYR 12 HD2 -0.08 0.00 0.03 -0.04 7.15 7.06 2jv7A2 TYR 12 HE2 0.16 0.00 -0.03 -0.04 6.85 6.95 2jv7A2 ASN 13 H 0.12 0.91 0.08 -0.55 8.53 9.09 2jv7A2 ASN 13 HA -0.20 -0.06 0.34 -0.75 4.76 4.09 2jv7A2 ASN 13 HB2 0.01 0.08 0.07 -0.04 2.88 3.00 2jv7A2 ASN 13 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.72 2jv7A2 ASN 13 HD21 0.16 -0.12 -0.36 -0.04 7.03 6.66 2jv7A2 ASN 13 HD22 0.06 0.02 -0.05 -0.04 7.74 7.74 2jv7A2 GLU 14 H -0.01 0.46 -0.19 -0.55 8.60 8.31 2jv7A2 GLU 14 HA -0.05 -0.02 0.43 -0.75 4.29 3.90 2jv7A2 GLU 14 HB2 -0.01 -0.06 0.12 -0.04 2.09 2.11 2jv7A2 GLU 14 HB3 0.00 0.06 0.18 -0.04 1.99 2.19 2jv7A2 GLU 14 HG2 0.02 -0.03 0.12 -0.04 2.34 2.41 2jv7A2 GLU 14 HG3 0.02 0.14 0.17 -0.04 2.34 2.63 2jv7A2 ALA 15 H -0.02 0.41 -0.24 -0.55 8.40 8.00 2jv7A2 ALA 15 HA 0.04 -0.01 0.42 -0.75 4.34 4.04 2jv7A2 ALA 15 HB3 0.14 0.01 0.19 -0.04 1.41 1.71 2jv7A2 VAL 16 H -0.40 0.61 0.04 -0.55 8.24 7.93 2jv7A2 VAL 16 HA -1.31 0.13 0.74 -0.75 4.13 2.94 2jv7A2 VAL 16 HB -1.31 -0.01 0.04 -0.04 2.12 0.80 2jv7A2 VAL 16 HG13 -1.02 0.05 -0.17 -0.04 0.97 -0.21 2jv7A2 VAL 16 HG23 -0.89 0.01 -0.07 -0.04 0.95 -0.05 2jv7A2 ARG 17 H -0.37 0.61 0.16 -0.55 8.46 8.32 2jv7A2 ARG 17 HA -0.28 0.00 0.42 -0.75 4.34 3.73 2jv7A2 ARG 17 HB2 -0.14 0.16 0.13 -0.04 1.90 2.01 2jv7A2 ARG 17 HB3 -0.12 -0.05 0.07 -0.04 1.80 1.66 2jv7A2 ARG 17 HG2 -0.16 0.08 0.14 -0.04 1.67 1.69 2jv7A2 ARG 17 HG3 -0.10 -0.05 0.03 -0.04 1.67 1.52 2jv7A2 ARG 17 HD2 -0.13 -0.02 0.02 -0.04 3.22 3.06 2jv7A2 ARG 17 HD3 -0.26 -0.01 -0.04 -0.04 3.22 2.86 2jv7A2 VAL 18 H -0.16 0.30 -0.48 -0.55 8.24 7.35 2jv7A2 VAL 18 HA -0.05 0.05 0.43 -0.75 4.13 3.80 2jv7A2 VAL 18 HB 0.01 -0.06 0.06 -0.04 2.12 2.09 2jv7A2 VAL 18 HG13 -0.03 -0.00 0.09 -0.04 0.97 0.98 2jv7A2 VAL 18 HG23 0.02 -0.00 0.07 -0.04 0.95 1.00 2jv7A2 PHE 19 H -0.08 0.24 -0.24 -0.55 8.34 7.70 2jv7A2 PHE 19 HA 0.01 -0.02 0.21 -0.75 4.62 4.07 2jv7A2 PHE 19 HB2 0.02 -0.10 0.16 -0.04 3.15 3.18 2jv7A2 PHE 19 HB3 -0.00 0.27 0.31 -0.04 3.06 3.60 2jv7A2 PHE 19 HD2 0.04 0.03 -0.29 -0.04 7.28 7.02 2jv7A2 PHE 19 HE2 0.18 0.21 0.12 -0.04 7.38 7.85 2jv7A2 PHE 19 HZ 0.17 -0.06 0.02 -0.04 7.32 7.40 2jv7A2 THR 20 H -0.32 0.61 -0.01 -0.55 8.28 8.01 2jv7A2 THR 20 HA 0.32 0.11 0.62 -0.75 4.39 4.68 2jv7A2 THR 20 HB -0.21 -0.01 0.20 -0.04 4.32 4.26 2jv7A2 THR 20 HG23 -0.11 0.02 -0.04 -0.04 1.22 1.05 2jv7A2 GLN 21 H -0.10 0.40 0.07 -0.55 8.47 8.30 2jv7A2 GLN 21 HA -0.09 -0.06 0.54 -0.75 4.36 4.00 2jv7A2 GLN 21 HB2 -0.07 0.27 0.18 -0.04 2.15 2.49 2jv7A2 GLN 21 HB3 -0.05 -0.04 0.10 -0.04 2.02 1.99 2jv7A2 GLN 21 HG2 -0.09 0.04 0.09 -0.04 2.40 2.39 2jv7A2 GLN 21 HG3 -0.07 -0.00 0.06 -0.04 2.39 2.33 2jv7A2 GLN 21 HE21 -0.11 -0.04 -0.04 -0.04 6.97 6.74 2jv7A2 GLN 21 HE22 -0.07 0.05 0.00 -0.04 7.69 7.63 2jv7A2 LEU 22 H 0.03 0.22 -0.87 -0.55 8.37 7.20 2jv7A2 LEU 22 HA 0.02 -0.01 0.41 -0.75 4.35 4.02 2jv7A2 LEU 22 HB2 0.12 0.32 0.14 -0.04 1.64 2.18 2jv7A2 LEU 22 HB3 0.08 -0.10 -0.06 -0.04 1.64 1.52 2jv7A2 LEU 22 HG 0.07 -0.02 -0.25 -0.04 1.64 1.41 2jv7A2 LEU 22 HD13 0.05 -0.04 -0.03 -0.04 0.93 0.87 2jv7A2 LEU 22 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 2jv7A2 SER 23 H 0.08 0.42 -0.16 -0.55 8.46 8.24 2jv7A2 SER 23 HA 0.06 0.03 0.45 -0.75 4.49 4.28 2jv7A2 SER 23 HB2 0.08 0.31 -0.37 -0.04 3.95 3.93 2jv7A2 SER 23 HB3 0.03 0.02 -0.35 -0.04 3.93 3.60 2jv7A2 SER 24 H -0.08 0.33 0.07 -0.55 8.46 8.23 2jv7A2 SER 24 HA -0.11 0.47 0.41 -0.75 4.49 4.51 2jv7A2 SER 24 HB2 -0.13 -0.05 -0.26 -0.04 3.95 3.47 2jv7A2 SER 24 HB3 -0.24 -0.15 -0.10 -0.04 3.93 3.40 2jv7A2 ALA 25 H -0.06 0.41 0.08 -0.55 8.40 8.29 2jv7A2 ALA 25 HA -0.04 -0.05 0.31 -0.75 4.34 3.80 2jv7A2 ALA 25 HB3 -0.03 -0.02 0.07 -0.04 1.41 1.39 2jv7A2 ALA 26 H -0.02 0.16 -0.94 -0.55 8.40 7.06 2jv7A2 ALA 26 HA -0.00 -0.06 0.36 -0.75 4.34 3.88 2jv7A2 ALA 26 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 2jv7A2 ASN 27 H -0.03 0.29 -0.02 -0.55 8.53 8.22 2jv7A2 ASN 27 HA -0.02 0.06 0.61 -0.75 4.76 4.66 2jv7A2 ASN 27 HB2 -0.02 -0.08 0.02 -0.04 2.88 2.75 2jv7A2 ASN 27 HB3 -0.01 0.06 0.03 -0.04 2.79 2.83 2jv7A2 ASN 27 HD21 -0.01 -0.06 -0.06 -0.04 7.03 6.85 2jv7A2 ASN 27 HD22 -0.01 -0.05 -0.07 -0.04 7.74 7.58 2jv7A2 CYS 28 H -0.06 0.31 0.37 -0.55 8.50 8.57 2jv7A2 CYS 28 HA -0.06 0.04 0.50 -0.75 4.58 4.31 2jv7A2 CYS 28 HB2 -0.04 0.11 0.13 -0.04 2.97 3.14 2jv7A2 CYS 28 HB3 -0.04 -0.02 -0.27 -0.04 2.97 2.59 2jv7A2 ASP 29 H -0.09 0.22 0.11 -0.55 8.40 8.09 2jv7A2 ASP 29 HA -0.33 0.10 0.73 -0.75 4.63 4.38 2jv7A2 ASP 29 HB2 -0.29 -0.12 -0.05 -0.04 2.71 2.21 2jv7A2 ASP 29 HB3 -0.29 0.06 0.01 -0.04 2.70 2.45 2jv7A2 TRP 30 H -0.68 0.05 0.14 -0.55 7.97 6.93 2jv7A2 TRP 30 HA -0.04 0.32 0.55 -0.75 4.62 4.69 2jv7A2 TRP 30 HB2 -0.02 -0.03 0.12 -0.04 3.23 3.25 2jv7A2 TRP 30 HB3 -0.06 0.19 0.07 -0.04 3.23 3.38 2jv7A2 TRP 30 HD1 0.01 -0.12 -0.20 -0.04 7.22 6.87 2jv7A2 TRP 30 HE1 0.05 0.17 -0.01 -0.04 10.20 10.36 2jv7A2 TRP 30 HE3 -0.12 -0.05 -0.04 -0.04 7.59 7.35 2jv7A2 TRP 30 HZ2 0.12 0.39 0.13 -0.04 7.44 8.04 2jv7A2 TRP 30 HZ3 0.09 -0.06 -0.05 -0.04 7.13 7.08 2jv7A2 TRP 30 HH2 0.28 0.15 -0.14 -0.04 7.19 7.44 2jv7A2 ALA 31 H -0.19 0.05 -0.05 -0.55 8.40 7.66 2jv7A2 ALA 31 HA 0.09 0.03 0.31 -0.75 4.34 4.02 2jv7A2 ALA 31 HB3 0.04 0.10 -0.02 -0.04 1.41 1.49 2jv7A2 ALA 32 H 0.24 0.81 -0.57 -0.55 8.40 8.34 2jv7A2 ALA 32 HA 0.09 0.13 0.45 -0.75 4.34 4.25 2jv7A2 ALA 32 HB3 0.06 0.04 0.08 -0.04 1.41 1.55 2jv7A2 CYS 33 H 0.17 0.06 -0.21 -0.55 8.50 7.97 2jv7A2 CYS 33 HA -0.15 0.18 0.43 -0.75 4.58 4.29 2jv7A2 CYS 33 HB2 -0.99 -0.03 0.08 -0.04 2.97 1.98 2jv7A2 CYS 33 HB3 -1.39 0.04 -0.09 -0.04 2.97 1.49 2jv7A2 LEU 34 H 0.64 0.02 -0.31 -0.55 8.37 8.18 2jv7A2 LEU 34 HA 0.29 -0.26 -0.25 -0.75 4.35 3.37 2jv7A2 LEU 34 HB2 0.22 0.03 -0.11 -0.04 1.64 1.74 2jv7A2 LEU 34 HB3 0.51 0.19 -0.13 -0.04 1.64 2.17 2jv7A2 LEU 34 HG 0.48 -0.18 -0.13 -0.04 1.64 1.76 2jv7A2 LEU 34 HD13 0.11 0.01 -0.01 -0.04 0.93 1.00 2jv7A2 LEU 34 HD23 -0.10 -0.01 0.04 -0.04 0.89 0.79 2jv7A2 SER 35 H 0.16 0.31 -0.50 -0.55 8.46 7.88 2jv7A2 SER 35 HA 0.07 0.01 0.30 -0.75 4.49 4.11 2jv7A2 SER 35 HB2 0.07 0.03 0.09 -0.04 3.95 4.09 2jv7A2 SER 35 HB3 0.06 0.24 0.06 -0.04 3.93 4.25 2jv7A2 SER 36 H 0.04 0.25 -0.50 -0.55 8.46 7.70 2jv7A2 SER 36 HA 0.01 0.03 0.31 -0.75 4.49 4.08 2jv7A2 SER 36 HB2 -0.04 -0.05 0.27 -0.04 3.95 4.08 2jv7A2 SER 36 HB3 -0.04 0.07 0.13 -0.04 3.93 4.05 2jv7A2 LEU 37 H 0.04 0.31 -0.10 -0.55 8.37 8.08 2jv7A2 LEU 37 HA 0.03 0.06 0.42 -0.75 4.35 4.11 2jv7A2 LEU 37 HB2 0.06 0.23 0.18 -0.04 1.64 2.07 2jv7A2 LEU 37 HB3 0.09 -0.02 0.28 -0.04 1.64 1.94 2jv7A2 LEU 37 HG 0.06 0.10 -0.41 -0.04 1.64 1.35 2jv7A2 LEU 37 HD13 0.06 -0.02 -0.22 -0.04 0.93 0.70 2jv7A2 LEU 37 HD23 0.10 -0.05 0.07 -0.04 0.89 0.98 2jv7A2 SER 38 H 0.06 0.40 -0.08 -0.55 8.46 8.29 2jv7A2 SER 38 HA 0.04 -0.01 0.41 -0.75 4.49 4.18 2jv7A2 SER 38 HB2 0.04 -0.07 0.11 -0.04 3.95 4.00 2jv7A2 SER 38 HB3 0.06 0.03 0.11 -0.04 3.93 4.09 2jv7A2 ALA 39 H 0.03 0.03 -1.51 -0.55 8.40 6.41 2jv7A2 ALA 39 HA 0.02 0.06 0.79 -0.75 4.34 4.46 2jv7A2 ALA 39 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2jv7A2 SER 40 H 0.02 0.37 -0.11 -0.55 8.46 8.20 2jv7A2 SER 40 HA 0.02 -0.09 0.42 -0.75 4.49 4.09 2jv7A2 SER 40 HB2 0.01 -0.01 -0.25 -0.04 3.95 3.66 2jv7A2 SER 40 HB3 0.01 0.19 0.43 -0.04 3.93 4.52 2jv7A2 SER 41 H 0.01 0.14 0.21 -0.55 8.46 8.28 2jv7A2 SER 41 HA 0.00 0.28 0.92 -0.75 4.49 4.93 2jv7A2 SER 41 HB2 0.01 -0.27 0.19 -0.04 3.95 3.84 2jv7A2 SER 41 HB3 -0.00 0.05 0.14 -0.04 3.93 4.08 2jv7A2 ALA 42 H 0.00 0.29 0.14 -0.55 8.40 8.29 2jv7A2 ALA 42 HA 0.00 0.10 0.33 -0.75 4.34 4.02 2jv7A2 ALA 42 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 2jv7A2 ALA 43 H 0.00 -0.04 -0.96 -0.55 8.40 6.86 2jv7A2 ALA 43 HA 0.00 0.16 0.58 -0.75 4.34 4.33 2jv7A2 ALA 43 HB3 0.00 0.08 0.10 -0.04 1.41 1.56 2jv7A2 CYS 44 H 0.01 0.18 0.01 -0.55 8.50 8.15 2jv7A2 CYS 44 HA 0.02 -0.02 0.14 -0.75 4.58 3.97 2jv7A2 CYS 44 HB2 0.03 0.06 -0.02 -0.04 2.97 3.00 2jv7A2 CYS 44 HB3 0.03 0.03 0.18 -0.04 2.97 3.17 2jv7A2 ILE 45 H 0.01 0.20 -0.71 -0.55 8.25 7.19 2jv7A2 ILE 45 HA 0.01 0.13 0.68 -0.75 4.18 4.26 2jv7A2 ILE 45 HB 0.01 0.08 -0.03 -0.04 1.89 1.91 2jv7A2 ILE 45 HG12 0.01 0.04 -0.04 -0.04 1.49 1.45 2jv7A2 ILE 45 HG13 0.01 -0.14 -0.04 -0.04 1.21 1.00 2jv7A2 ILE 45 HG23 0.01 0.01 -0.01 -0.04 0.93 0.90 2jv7A2 ILE 45 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.73 2jv7A2 ALA 46 H 0.01 0.27 -0.07 -0.55 8.40 8.06 2jv7A2 ALA 46 HA 0.00 0.04 0.34 -0.75 4.34 3.97 2jv7A2 ALA 46 HB3 0.00 0.03 0.18 -0.04 1.41 1.58 2jv7A2 ALA 47 H 0.01 0.39 -0.97 -0.55 8.40 7.27 2jv7A2 ALA 47 HA 0.00 0.01 0.12 -0.75 4.34 3.73 2jv7A2 ALA 47 HB3 0.01 0.13 -0.22 -0.04 1.41 1.29 2jv7A2 VAL 48 H 0.01 0.38 -0.14 -0.55 8.24 7.94 2jv7A2 VAL 48 HA 0.01 -0.04 0.28 -0.75 4.13 3.63 2jv7A2 VAL 48 HB 0.01 0.08 0.04 -0.04 2.12 2.20 2jv7A2 VAL 48 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.91 2jv7A2 VAL 48 HG23 0.01 -0.00 0.21 -0.04 0.95 1.13 2jv7A2 GLY 49 H 0.00 0.25 -0.80 -0.55 8.43 7.33 2jv7A2 GLY 49 HA2 0.00 0.10 0.68 -0.51 4.01 4.28 2jv7A2 GLY 49 HA3 0.00 0.04 0.26 -0.51 4.01 3.80 2jv7A2 GLU 50 H 0.00 0.44 -0.04 -0.55 8.60 8.45 2jv7A2 GLU 50 HA -0.00 0.24 0.78 -0.75 4.29 4.55 2jv7A2 GLU 50 HB2 -0.00 0.02 0.13 -0.04 2.09 2.20 2jv7A2 GLU 50 HB3 -0.01 -0.05 0.25 -0.04 1.99 2.14 2jv7A2 GLU 50 HG2 -0.00 0.05 -0.25 -0.04 2.34 2.10 2jv7A2 GLU 50 HG3 -0.00 0.10 -0.02 -0.04 2.34 2.38 2jv7A2 LEU 51 H -0.00 0.29 -0.24 -0.55 8.37 7.86 2jv7A2 LEU 51 HA -0.01 0.02 0.38 -0.75 4.35 3.99 2jv7A2 LEU 51 HB2 -0.01 0.06 -0.30 -0.04 1.64 1.35 2jv7A2 LEU 51 HB3 -0.01 0.02 0.52 -0.04 1.64 2.12 2jv7A2 LEU 51 HG -0.02 -0.02 -0.17 -0.04 1.64 1.39 2jv7A2 LEU 51 HD13 -0.01 0.00 0.00 -0.04 0.93 0.89 2jv7A2 LEU 51 HD23 -0.02 0.00 -0.00 -0.04 0.89 0.83 2jv7A2 GLY 52 H -0.00 0.24 0.12 -0.55 8.43 8.24 2jv7A2 GLY 52 HA2 0.00 0.07 0.29 -0.51 4.01 3.86 2jv7A2 GLY 52 HA3 -0.02 0.08 0.34 -0.51 4.01 3.91 2jv7A2 LEU 53 H -0.00 -0.25 -1.53 -0.55 8.37 6.04 2jv7A2 LEU 53 HA 0.01 0.26 -0.55 -0.75 4.35 3.31 2jv7A2 LEU 53 HB2 0.01 0.15 0.46 -0.04 1.64 2.22 2jv7A2 LEU 53 HB3 0.02 -0.06 0.08 -0.04 1.64 1.64 2jv7A2 LEU 53 HG 0.03 0.10 -0.19 -0.04 1.64 1.54 2jv7A2 LEU 53 HD13 0.03 -0.00 0.01 -0.04 0.93 0.92 2jv7A2 LEU 53 HD23 0.02 -0.05 -0.39 -0.04 0.89 0.43 2jv7A2 ASP 54 H -0.01 -0.07 -0.58 -0.55 8.40 7.20 2jv7A2 ASP 54 HA -0.01 0.18 0.38 -0.75 4.63 4.42 2jv7A2 ASP 54 HB2 -0.00 -0.02 0.02 -0.04 2.71 2.67 2jv7A2 ASP 54 HB3 -0.01 -0.21 0.02 -0.04 2.70 2.47 2jv7A2 VAL 55 H -0.03 0.23 -0.01 -0.55 8.24 7.88 2jv7A2 VAL 55 HA -0.02 -0.12 0.35 -0.75 4.13 3.59 2jv7A2 VAL 55 HB -0.04 0.06 0.09 -0.04 2.12 2.18 2jv7A2 VAL 55 HG13 -0.03 0.01 -0.21 -0.04 0.97 0.70 2jv7A2 VAL 55 HG23 -0.05 0.00 -0.04 -0.04 0.95 0.83 2jv7A2 PRO 56 HA -0.02 0.06 0.24 -0.51 4.44 4.22 2jv7A2 PRO 56 HB2 -0.01 0.05 -0.12 -0.04 2.28 2.15 2jv7A2 PRO 56 HB3 -0.02 0.04 0.03 -0.04 2.02 2.04 2jv7A2 PRO 56 HG2 -0.01 0.04 -0.13 -0.04 2.03 1.89 2jv7A2 PRO 56 HG3 -0.02 0.08 -0.02 -0.04 2.03 2.03 2jv7A2 PRO 56 HD2 -0.02 -0.08 -0.29 -0.04 3.68 3.25 2jv7A2 PRO 56 HD3 -0.02 0.14 0.02 -0.04 3.65 3.75 2jv7A2 LEU 57 H -0.01 0.67 -0.66 -0.55 8.37 7.82 2jv7A2 LEU 57 HA -0.00 0.13 0.83 -0.75 4.35 4.56 2jv7A2 LEU 57 HB2 0.00 0.10 -0.09 -0.04 1.64 1.61 2jv7A2 LEU 57 HB3 0.00 0.00 -0.29 -0.04 1.64 1.32 2jv7A2 LEU 57 HG -0.01 -0.02 -0.19 -0.04 1.64 1.38 2jv7A2 LEU 57 HD13 -0.00 -0.04 -0.36 -0.04 0.93 0.49 2jv7A2 LEU 57 HD23 -0.00 0.02 -0.16 -0.04 0.89 0.71 2jv7A2 ASP 58 H 0.00 0.86 0.08 -0.55 8.40 8.80 2jv7A2 ASP 58 HA 0.02 -0.08 0.50 -0.75 4.63 4.32 2jv7A2 ASP 58 HB2 0.02 0.02 0.19 -0.04 2.71 2.89 2jv7A2 ASP 58 HB3 0.01 0.37 0.23 -0.04 2.70 3.26 2jv7A2 LEU 59 H 0.01 0.37 0.14 -0.55 8.37 8.34 2jv7A2 LEU 59 HA 0.07 0.05 0.57 -0.75 4.35 4.29 2jv7A2 LEU 59 HB2 -0.02 0.03 0.11 -0.04 1.64 1.72 2jv7A2 LEU 59 HB3 0.03 0.05 -0.02 -0.04 1.64 1.66 2jv7A2 LEU 59 HG -0.10 0.06 0.01 -0.04 1.64 1.58 2jv7A2 LEU 59 HD13 0.18 -0.01 0.02 -0.04 0.93 1.07 2jv7A2 LEU 59 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 2jv7A2 ALA 60 H 0.02 0.28 -0.73 -0.55 8.40 7.42 2jv7A2 ALA 60 HA 0.02 0.10 0.66 -0.75 4.34 4.37 2jv7A2 ALA 60 HB3 -0.00 0.05 -0.23 -0.04 1.41 1.19 2jv7A2 CYS 61 H 0.02 0.16 -0.41 -0.55 8.50 7.72 2jv7A2 CYS 61 HA 0.01 0.06 0.53 -0.75 4.58 4.43 2jv7A2 CYS 61 HB2 0.01 -0.21 0.27 -0.04 2.97 3.00 2jv7A2 CYS 61 HB3 0.03 0.13 0.48 -0.04 2.97 3.57 2jv7A2 ALA 62 H 0.06 0.57 -0.12 -0.55 8.40 8.36 2jv7A2 ALA 62 HA 0.09 0.03 0.50 -0.75 4.34 4.20 2jv7A2 ALA 62 HB3 0.12 0.05 0.10 -0.04 1.41 1.64 2jv7A2 ALA 63 H 0.09 0.49 -0.54 -0.55 8.40 7.90 2jv7A2 ALA 63 HA 0.24 -0.01 0.01 -0.75 4.34 3.82 2jv7A2 ALA 63 HB3 0.08 0.06 -0.01 -0.04 1.41 1.50 2jv7A2 THR 64 H 0.02 0.36 -0.79 -0.55 8.28 7.32 2jv7A2 THR 64 HA -0.13 -0.08 0.38 -0.75 4.39 3.81 2jv7A2 THR 64 HB -0.03 0.21 0.12 -0.04 4.32 4.57 2jv7A2 THR 64 HG23 -0.03 -0.06 -0.03 -0.04 1.22 1.06 2jv7A2 ALA 65 H 0.04 0.05 -1.84 -0.55 8.40 6.10 2jv7A2 ALA 65 HA -0.19 -0.09 -0.05 -0.75 4.34 3.26 2jv7A2 ALA 65 HB3 0.03 0.15 0.10 -0.04 1.41 1.64 2jv7A2 THR 66 H 0.16 0.11 0.25 -0.55 8.28 8.25 2jv7A2 THR 66 HA 0.32 0.06 0.59 -0.75 4.39 4.61 2jv7A2 THR 66 HB 0.13 0.04 0.04 -0.04 4.32 4.49 2jv7A2 THR 66 HG23 0.12 -0.04 0.10 -0.04 1.22 1.36 2jv7A2 SER 67 H 0.19 0.05 0.02 -0.55 8.46 8.17 2jv7A2 SER 67 HA 0.19 0.04 0.32 -0.75 4.49 4.28 2jv7A2 SER 67 HB2 0.21 -0.07 -0.01 -0.04 3.95 4.05 2jv7A2 SER 67 HB3 0.23 -0.11 -0.62 -0.04 3.93 3.39 2jv7A2 SER 68 H 0.36 0.11 -0.91 -0.55 8.46 7.48 2jv7A2 SER 68 HA 1.01 -0.03 0.21 -0.75 4.49 4.92 2jv7A2 SER 68 HB2 0.32 0.01 -0.10 -0.04 3.95 4.14 2jv7A2 SER 68 HB3 0.30 0.23 -0.03 -0.04 3.93 4.39 2jv7A2 ALA 69 H 0.53 0.26 0.18 -0.55 8.40 8.83 2jv7A2 ALA 69 HA 0.75 -0.04 0.23 -0.75 4.34 4.53 2jv7A2 ALA 69 HB3 0.04 0.04 0.16 -0.04 1.41 1.61 2jv7A2 THR 70 H -0.10 0.05 0.14 -0.55 8.28 7.81 2jv7A2 THR 70 HA -0.00 0.21 0.77 -0.75 4.39 4.61 2jv7A2 THR 70 HB -0.33 0.08 0.11 -0.04 4.32 4.14 2jv7A2 THR 70 HG23 -1.75 0.02 -0.07 -0.04 1.22 -0.62 2jv7A2 GLU 71 H 0.28 0.40 0.13 -0.55 8.60 8.86 2jv7A2 GLU 71 HA 0.72 0.02 0.37 -0.75 4.29 4.64 2jv7A2 GLU 71 HB2 0.49 0.05 0.08 -0.04 2.09 2.67 2jv7A2 GLU 71 HB3 0.21 0.03 0.08 -0.04 1.99 2.28 2jv7A2 GLU 71 HG2 0.21 0.03 0.00 -0.04 2.34 2.55 2jv7A2 GLU 71 HG3 0.62 -0.01 0.11 -0.04 2.34 3.01 2jv7A2 ALA 72 H -0.01 -0.10 -0.88 -0.55 8.40 6.87 2jv7A2 ALA 72 HA -0.01 0.24 0.69 -0.75 4.34 4.51 2jv7A2 ALA 72 HB3 -0.05 0.02 0.01 -0.04 1.41 1.34 2jv7A2 CYS 73 H -0.24 0.10 -0.00 -0.55 8.50 7.82 2jv7A2 CYS 73 HA -0.08 0.29 0.87 -0.75 4.58 4.91 2jv7A2 CYS 73 HB2 -0.61 -0.10 0.03 -0.04 2.97 2.25 2jv7A2 CYS 73 HB3 -0.12 -0.01 0.17 -0.04 2.97 2.97 2jv7A2 LYS 74 H -0.15 0.19 -0.11 -0.55 8.42 7.79 2jv7A2 LYS 74 HA 0.55 -0.11 0.36 -0.75 4.32 4.36 2jv7A2 LYS 74 HB2 -0.40 0.30 0.04 -0.04 1.87 1.77 2jv7A2 LYS 74 HB3 -1.07 0.04 0.16 -0.04 1.79 0.88 2jv7A2 LYS 74 HG2 -0.01 -0.23 0.11 -0.04 1.46 1.29 2jv7A2 LYS 74 HG3 -0.50 0.12 0.05 -0.04 1.46 1.09 2jv7A2 LYS 74 HD2 -2.53 0.22 0.00 -0.04 1.69 -0.66 2jv7A2 LYS 74 HD3 -0.71 0.01 0.15 -0.04 1.68 1.09 2jv7A2 LYS 74 HE2 -0.15 0.08 -0.56 -0.04 2.99 2.31 2jv7A2 LYS 74 HE3 0.11 -0.01 -0.21 -0.04 2.99 2.84 2jv7A2 GLY 75 H -0.73 0.10 0.08 -0.55 8.43 7.33 2jv7A2 GLY 75 HA2 -0.31 0.04 0.27 -0.51 4.01 3.51 2jv7A2 GLY 75 HA3 -0.16 0.18 0.52 -0.51 4.01 4.04 2jv7A2 CYS 76 H -0.22 -0.30 -0.30 -0.55 8.50 7.14 2jv7A2 CYS 76 HA -0.09 0.20 0.51 -0.75 4.58 4.45 2jv7A2 CYS 76 HB2 0.01 -0.04 -0.48 -0.04 2.97 2.42 2jv7A2 CYS 76 HB3 -0.10 -0.07 -0.92 -0.04 2.97 1.84 2jv7A2 LEU 77 H -0.11 -0.03 0.07 -0.55 8.37 7.75 2jv7A2 LEU 77 HA -0.33 0.27 0.52 -0.75 4.35 4.06 2jv7A2 LEU 77 HB2 -0.89 -0.29 0.27 -0.04 1.64 0.69 2jv7A2 LEU 77 HB3 -2.65 -0.04 0.15 -0.04 1.64 -0.94 2jv7A2 LEU 77 HG -1.05 0.15 -0.01 -0.04 1.64 0.69 2jv7A2 LEU 77 HD13 -0.37 0.03 0.06 -0.04 0.93 0.62 2jv7A2 LEU 77 HD23 -1.29 -0.04 0.07 -0.04 0.89 -0.41 2jv7A2 TRP 78 H 0.10 -0.10 -0.09 -0.55 7.97 7.34 2jv7A2 TRP 78 HA 0.52 -0.12 0.00 -0.75 4.62 4.27 2jv7A2 TRP 78 HB2 0.12 0.04 -0.04 -0.04 3.23 3.30 2jv7A2 TRP 78 HB3 0.11 0.14 0.03 -0.04 3.23 3.47 2jv7A2 TRP 78 HD1 0.37 -0.19 -0.20 -0.04 7.22 7.16 2jv7A2 TRP 78 HE1 0.05 -0.10 -0.71 -0.04 10.20 9.40 2jv7A2 TRP 78 HE3 0.06 0.08 -0.04 -0.04 7.59 7.66 2jv7A2 TRP 78 HZ2 0.03 -0.00 0.04 -0.04 7.44 7.47 2jv7A2 TRP 78 HZ3 0.03 0.06 -0.02 -0.04 7.13 7.16 2jv7A2 TRP 78 HH2 0.03 0.05 0.00 -0.04 7.19 7.23